StartDate: 2021-03-06 20:23:01+00:00 CpuId: 32x Intel Xeon W 2000 / Scalable Bronze 3000 / Silver 4000 / Gold 5000 / 6000 / Platinum 8000 (Skylake), 14nm CommitSHA: 48a9b3d75196fc51a439791a272e037b7eddaff1 CommitTime: 2021-03-06 18:15:00 +0100 CommitAuthor: Matthias Krack CommitSubject: Match file and project name Trying to pull image cp2k-toolchain-gcc6... success :-) Trying to pull image cp2k-gcc6... success :-) #################### Running Image cp2k-gcc6 #################### ========== Fetching Git Commit ========== CommitSHA: 48a9b3d75196fc51a439791a272e037b7eddaff1 CommitTime: 2021-03-06 18:15:00 +0100 CommitAuthor: Matthias Krack CommitSubject: Match file and project name ========== Running Test ========== Compiling cp2k... done. Checking benchmarks... Found 54 input files and 0 errors. ========== Running Regtests ========== Discovering programs ... cd /workspace/cp2k/regtesting/local/ssmp; /workspace/cp2k/tools/regtesting/do_regtest -quick -arch local -version ssmp -cp2kdir ../../../ *************************** testing started ****************************** started on Sat Mar 6 20:31:19 UTC 2021 configuration: local-ssmp regtesting location summary file: /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-03-06_20-31-19/summary.txt regtesting location error_summary file: /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-03-06_20-31-19/error_summary regtesting location memory_summary file: /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-03-06_20-31-19/memory_summary regtesting location output dir: /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-03-06_20-31-19 regtesting location last dir: /workspace/cp2k/regtesting/local/ssmp/LAST-local-ssmp ---------------------------- Settings ------------------------------------ maxtasks = 32 numprocs = 1 OMP_NUM_THREADS = 2 cp2k_run_prefix = cp2k_run_postfix = cp2k_prefix = /workspace/cp2k/regtesting/local/ssmp/../../..//exe/local/cp2k.ssmp cp2k_postfix = cp2k_version = ssmp dir_triplet = local job_max_time = 400 leakcheck = NO doretest = no nobuild = build quick = quick shard = 1 / 1 skiptest = noskiptest do_unit_test = yes farming = no maxbuildtasks = 32 mem_limit = unlimited --------------------------- GIT ------------------------------------------ CommitSHA: 48a9b3d75196fc51a439791a272e037b7eddaff1 Commmit SHA of submodule in exts/dbcsr/modules/tools/build_utils/fypp: 7895a7efb7d2f07dc284cece6cc9474297b8dc55 Commmit SHA of submodule in exts/dbcsr: 46cd0928465ee6bf21d82e5aac0a1970dcb54501 Commmit SHA of submodule in tools/prettify/fprettify: 2b2801bf91dd651c417c232bb891d407bf81085c CommitTime: 2021-03-06 18:15:00 +0100 CommitAuthor: Matthias Krack CommitAuthorEmail: matthias.krack@psi.ch CommitSubject: Match file and project name --------------------------- Resource limits ------------------------------ RESOURCE DESCRIPTION SOFT HARD UNITS AS address space limit unlimited unlimited bytes CORE max core file size 0 0 bytes CPU CPU time unlimited unlimited seconds DATA max data size unlimited unlimited bytes FSIZE max file size unlimited unlimited bytes LOCKS max number of file locks held unlimited unlimited locks MEMLOCK max locked-in-memory address space 16777216 16777216 bytes MSGQUEUE max bytes in POSIX mqueues 819200 819200 bytes NICE max nice prio allowed to raise 0 0 NOFILE max number of open files 1048576 1048576 files NPROC max number of processes unlimited unlimited processes RSS max resident set size unlimited unlimited bytes RTPRIO max real-time priority 0 0 RTTIME timeout for real-time tasks unlimited unlimited microsecs SIGPENDING max number of pending signals 115564 115564 signals STACK max stack size 8388608 unlimited bytes --------------------------- SELinux -------------------------------------- No SELinux installation found --------------------------- Preparations --------------------------------- Quick testing, no realclean --------------------------- ARCH-file ------------------------------------ CC = gcc CXX = g++ AR = ar -r FC = gfortran LD = gfortran # DFLAGS = -D__LIBXSMM -D__FFTW3 -D__LIBINT -D__LIBXC -D__SPGLIB -D__LIBVORI # WFLAGS = -Werror=aliasing -Werror=ampersand -Werror=c-binding-type -Werror=intrinsic-shadow -Werror=intrinsics-std -Werror=line-truncation -Werror=tabs -Werror=target-lifetime -Werror=underflow -Werror=unused-but-set-variable -Werror=unused-variable -Werror=unused-dummy-argument -Werror=conversion -Werror=zerotrip -Wno-maybe-uninitialized -Wuninitialized -Wuse-without-only # FCDEBFLAGS = -fbacktrace -ffree-form -fimplicit-none -std=f2008 CFLAGS = -march=native -mtune=native -fno-omit-frame-pointer -g -O3 -funroll-loops $(PROFOPT) -fopenmp -I'/usr/include' -I'/opt/cp2k-toolchain/install/libint-v2.6.0-cp2k-lmax-4/include' -I'/opt/cp2k-toolchain/install/libxc-5.1.2/include' -I'/opt/cp2k-toolchain/install/libxsmm-1.16.1/include' -I/opt/cp2k-toolchain/install/spglib-1.16.0/include -std=c11 -Wall -Wextra -Werror $(DFLAGS) FCFLAGS = -march=native -mtune=native -fno-omit-frame-pointer -g -O3 -funroll-loops $(PROFOPT) -fopenmp -I'/usr/include' -I'/opt/cp2k-toolchain/install/libint-v2.6.0-cp2k-lmax-4/include' -I'/opt/cp2k-toolchain/install/libxc-5.1.2/include' -I'/opt/cp2k-toolchain/install/libxsmm-1.16.1/include' -I/opt/cp2k-toolchain/install/spglib-1.16.0/include $(FCDEBFLAGS) $(WFLAGS) $(DFLAGS) # LDFLAGS = $(FCFLAGS) -Wl,--enable-new-dtags -L'/opt/cp2k-toolchain/install/libint-v2.6.0-cp2k-lmax-4/lib' -L'/opt/cp2k-toolchain/install/libxc-5.1.2/lib' -Wl,-rpath='/opt/cp2k-toolchain/install/libxc-5.1.2/lib' -L'/opt/cp2k-toolchain/install/libxsmm-1.16.1/lib' -Wl,-rpath='/opt/cp2k-toolchain/install/libxsmm-1.16.1/lib' -L'/opt/cp2k-toolchain/install/spglib-1.16.0/lib' -Wl,-rpath='/opt/cp2k-toolchain/install/spglib-1.16.0/lib' -L'/opt/cp2k-toolchain/install/libvori-201229/lib' -Wl,-rpath='/opt/cp2k-toolchain/install/libvori-201229/lib' LIBS = -lsymspg -lxsmmf -lxsmm -ldl -lpthread -lxcf03 -lxc -lint2 -lfftw3 -lfftw3_omp -lopenblas -lvori -lstdc++ -lstdc++ # FYPPFLAGS = -n --line-marker-format=gfortran5 -------------------------- Build-Tools ----------------------------------- =========== FC (ssmp) =========== gfortran --version GNU Fortran (Ubuntu 6.5.0-2ubuntu1~18.04) 6.5.0 20181026 Copyright (C) 2017 Free Software Foundation, Inc. This is free software; see the source for copying conditions. There is NO warranty; not even for MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE. =========== CC (ssmp) =========== gcc --version gcc (Ubuntu 6.5.0-2ubuntu1~18.04) 6.5.0 20181026 Copyright (C) 2017 Free Software Foundation, Inc. This is free software; see the source for copying conditions. There is NO warranty; not even for MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE. =========== AR (ssmp) =========== ar V GNU ar (GNU Binutils for Ubuntu) 2.30 Copyright (C) 2018 Free Software Foundation, Inc. This program is free software; you may redistribute it under the terms of the GNU General Public License version 3 or (at your option) any later version. This program has absolutely no warranty. ========== Make (ssmp) ========== make --version GNU Make 4.1 Built for x86_64-pc-linux-gnu Copyright (C) 1988-2014 Free Software Foundation, Inc. License GPLv3+: GNU GPL version 3 or later This is free software: you are free to change and redistribute it. There is NO WARRANTY, to the extent permitted by law. ========= Python (ssmp) ========= /usr/bin/env python3 --version Python 3.6.9 ----------------------- External Modules --------------------------------- DBCSR Version: 2.1.0 (2020-12-09) ---------------------------- Modules ------------------------------------- Module system not installed. ------------------------ compiling cp2k ---------------------------------- make -j 32 ARCH=local VERSION=ssmp (make output is written to /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-03-06_20-31-19/make.out) make -j 32 ARCH=local VERSION=ssmp went fine (0 warnings) ------------------------ regtesting cp2k --------------------------------- ------------------------- dynamic libraries linked ----------------------- ldd /workspace/cp2k/regtesting/local/ssmp/../../..//exe/local/cp2k.ssmp : linux-vdso.so.1 (0x00007fffce93c000) libsymspg.so.1 => /opt/cp2k-toolchain/install/spglib-1.16.0/lib/libsymspg.so.1 (0x00007f6f3342d000) libdl.so.2 => /lib/x86_64-linux-gnu/libdl.so.2 (0x00007f6f33229000) libpthread.so.0 => /lib/x86_64-linux-gnu/libpthread.so.0 (0x00007f6f3300a000) libfftw3.so.3 => /usr/lib/x86_64-linux-gnu/libfftw3.so.3 (0x00007f6f32c08000) libfftw3_omp.so.3 => /usr/lib/x86_64-linux-gnu/libfftw3_omp.so.3 (0x00007f6f32a01000) libopenblas.so.0 => /usr/lib/x86_64-linux-gnu/libopenblas.so.0 (0x00007f6f3075b000) libstdc++.so.6 => /usr/lib/x86_64-linux-gnu/libstdc++.so.6 (0x00007f6f303d2000) libgfortran.so.3 => /usr/lib/x86_64-linux-gnu/libgfortran.so.3 (0x00007f6f300a1000) libm.so.6 => /lib/x86_64-linux-gnu/libm.so.6 (0x00007f6f2fd03000) libgomp.so.1 => /usr/lib/x86_64-linux-gnu/libgomp.so.1 (0x00007f6f2fad4000) libgcc_s.so.1 => /lib/x86_64-linux-gnu/libgcc_s.so.1 (0x00007f6f2f8bc000) libc.so.6 => /lib/x86_64-linux-gnu/libc.so.6 (0x00007f6f2f4cb000) /lib64/ld-linux-x86-64.so.2 (0x00007f6f37d90000) libgfortran.so.4 => /usr/lib/x86_64-linux-gnu/libgfortran.so.4 (0x00007f6f2f0ec000) libquadmath.so.0 => /usr/lib/x86_64-linux-gnu/libquadmath.so.0 (0x00007f6f2eeac000) -------------------------------------------------------------------------- Copying tests into working directory ... Inside Docker, using normal copy ... done! CP2K supports: cp2kflags: omp libint fftw3 libxc xsmm spglib libvori libbqb Skipping QS/regtest-cdft-hirshfeld-2 : missing required feature : parallel Skipping QS/regtest-cdft-hirshfeld-2 : missing required feature : mpiranks>1 Skipping SIRIUS/regtest-1 : missing required feature : sirius Skipping QS/regtest-elpa-2 : missing required feature : elpa Skipping QMMM/QS/regtest-cdft : missing required feature : parallel Skipping QMMM/QS/regtest-cdft : missing required feature : mpiranks==2||mpiranks==4||mpiranks==6||mpiranks==16||mpiranks==24 Skipping QS/regtest-rma : missing required feature : mpi3 Skipping QS/regtest-rma : missing required feature : mpiranks==4 Skipping QS/regtest-cdft-3 : missing required feature : parallel Skipping QS/regtest-cdft-3 : missing required feature : mpiranks==2||mpiranks==4||mpiranks==6||mpiranks==16||mpiranks==24 Skipping QS/regtest-pexsi : missing required feature : pexsi Skipping QS/regtest-rma-3D : missing required feature : mpi3 Skipping QS/regtest-rma-3D : missing required feature : mpiranks==8 Skipping TMC/regtest_ana_on_the_fly : missing required feature : parallel Skipping TMC/regtest_ana_on_the_fly : missing required feature : mpiranks>2 Skipping TMC/regtest : missing required feature : parallel Skipping TMC/regtest : missing required feature : mpiranks>1 Skipping QS/regtest-elpa-qr : missing required feature : elpa Skipping TMC/regtest_ana_post_proc : missing required feature : parallel Skipping TMC/regtest_ana_post_proc : missing required feature : mpiranks>1 Skipping QS/regtest-elpa : missing required feature : elpa Skipping Fist/regtest-quip : missing required feature : quip Skipping Fist/regtest-plumed2 : missing required feature : plumed2 Starting unit test in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-03-06_20-31-19/test/UNIT/parallel_rng_types_unittest (1 of 261) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-03-06_20-31-19/UNIT/parallel_rng_types_unittest parallel_rng_types_unittest - OK ( 1.00 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-03-06_20-31-19/tests/UNIT/parallel_rng_types_unittest (1 of 261) done in 1.00 sec Starting unit test in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-03-06_20-31-19/test/UNIT/memory_utilities_unittest (2 of 261) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-03-06_20-31-19/UNIT/memory_utilities_unittest memory_utilities_unittest - OK ( 1.00 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-03-06_20-31-19/tests/UNIT/memory_utilities_unittest (2 of 261) done in 1.00 sec Starting unit test in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-03-06_20-31-19/test/UNIT/libcp2k_unittest (3 of 261) Starting unit test in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-03-06_20-31-19/test/UNIT/grid_unittest (4 of 261) Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-03-06_20-31-19/tests/QS/regtest-corr_dipm (5 of 261) Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-03-06_20-31-19/tests/QS/regtest-admm-gapw (6 of 261) Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-03-06_20-31-19/tests/QS/regtest-rs-dhft (7 of 261) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-03-06_20-31-19/UNIT/libcp2k_unittest libcp2k_unittest - OK ( 2.00 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-03-06_20-31-19/tests/UNIT/libcp2k_unittest (3 of 261) done in 2.00 sec >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-03-06_20-31-19/UNIT/grid_unittest grid_unittest - OK ( 2.00 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-03-06_20-31-19/tests/UNIT/grid_unittest (4 of 261) done in 2.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-03-06_20-31-19/tests/QS/regtest-sos-mp2-lr (8 of 261) Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-03-06_20-31-19/tests/QS/regtest-rpa-lr (9 of 261) Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-03-06_20-31-19/tests/QS/regtest-mp2-lr (10 of 261) Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-03-06_20-31-19/tests/QS/regtest-xastdp (11 of 261) Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-03-06_20-31-19/tests/QS/regtest-gw2x (12 of 261) Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-03-06_20-31-19/tests/QS/regtest-negf (13 of 261) Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-03-06_20-31-19/tests/QS/regtest-negf-fft (14 of 261) Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-03-06_20-31-19/tests/QS/regtest-ri-rpa-axk (15 of 261) Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-03-06_20-31-19/tests/QS/regtest-ri-rpa-rse (16 of 261) Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-03-06_20-31-19/tests/QS/regtest-cdft-hirshfeld (17 of 261) Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-03-06_20-31-19/tests/QS/regtest-embed (18 of 261) Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-03-06_20-31-19/tests/QS/regtest-pod (19 of 261) Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-03-06_20-31-19/tests/QS/regtest-debug-1 (20 of 261) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-03-06_20-31-19/tests/QS/regtest-cdft-hirshfeld HeH-noconstraint.inp -3.01067446615106 OK ( 2.01 sec) He+-noconstraint.inp -2.05007934458407 OK ( 0.42 sec) H-noconstraint.inp -0.45734465780303 OK ( 0.51 sec) HeH-cdft-1.inp 1.135281643193 OK ( 0.43 sec) HeH-cdft-2.inp 1.681172869381 OK ( 0.36 sec) HeH-cdft-3.inp 1.197176182543 OK ( 0.51 sec) HeH-cdft-4.inp 1.567706385507 OK ( 0.53 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-03-06_20-31-19/tests/QS/regtest-cdft-hirshfeld (17 of 261) done in 10.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-03-06_20-31-19/tests/QS/regtest-debug-2 (21 of 261) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-03-06_20-31-19/tests/QS/regtest-rs-dhft CH3-rsLDAlrMP2.inp -6.235769997144066 OK ( 7.87 sec) H2O-srLDAlrMP2.inp -14.953293495369531 OK ( 7.67 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-03-06_20-31-19/tests/QS/regtest-rs-dhft (7 of 261) done in 17.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-03-06_20-31-19/tests/QS/regtest-debug-3 (22 of 261) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-03-06_20-31-19/tests/QS/regtest-ri-rpa-rse RI_RPA_RSE_H2_minus.inp -1.006685757753308 OK ( 12.36 sec) Cubic_RPA_RSE_H2.inp RUNTIME FAIL <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-03-06_20-31-19/tests/QS/regtest-ri-rpa-rse (16 of 261) done in 16.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-03-06_20-31-19/tests/QS/regtest-cdft-diag (23 of 261) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-03-06_20-31-19/tests/QS/regtest-corr_dipm run-corr_dipm-RKS.inp 0.0002025426 OK ( 4.64 sec) run-corr_dipm-UKS.inp 0.0002023505 OK ( 18.31 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-03-06_20-31-19/tests/QS/regtest-corr_dipm (5 of 261) done in 25.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-03-06_20-31-19/tests/xTB/regtest-1 (24 of 261) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-03-06_20-31-19/tests/QS/regtest-sos-mp2-lr H2O-sos-mp2-cubic-lr.inp RUNTIME FAIL H2O-sos-mp2-lr.inp -16.861066997407882 OK ( 11.63 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-03-06_20-31-19/tests/QS/regtest-sos-mp2-lr (8 of 261) done in 25.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-03-06_20-31-19/tests/xTB/regtest-2 (25 of 261) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-03-06_20-31-19/tests/QS/regtest-mp2-lr H2O-mp2-direct-lr.inp -76.049579373260457 OK ( 7.91 sec) H2O-mp2-gpw-lr.inp -16.964068900720928 OK ( 4.67 sec) H2O-ri-mp2-lr.inp -16.861821881789215 OK ( 7.92 sec) H2O-ri-mp2-lr-mme.inp RUNTIME FAIL <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-03-06_20-31-19/tests/QS/regtest-mp2-lr (10 of 261) done in 41.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-03-06_20-31-19/tests/xTB/regtest-3 (26 of 261) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-03-06_20-31-19/tests/QS/regtest-negf li_chain.inp - OK ( 47.33 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-03-06_20-31-19/tests/QS/regtest-negf (13 of 261) done in 49.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-03-06_20-31-19/tests/xTB/regtest-4 (27 of 261) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-03-06_20-31-19/tests/QS/regtest-negf-fft li_chain_kp.inp - OK ( 54.52 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-03-06_20-31-19/tests/QS/regtest-negf-fft (14 of 261) done in 56.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-03-06_20-31-19/tests/xTB/regtest-5 (28 of 261) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-03-06_20-31-19/tests/QS/regtest-rpa-lr H2O-ri-rpa-lr.inp -16.847828958556711 OK ( 8.92 sec) H2O-ri-rpa-lr-mme.inp RUNTIME FAIL H2O-rpa-axk-lr.inp -16.840956522840898 OK ( 18.30 sec) H2O-rpa-cubic-lr.inp RUNTIME FAIL H2O-rpa-cubic-lr-mme.inp RUNTIME FAIL <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-03-06_20-31-19/tests/QS/regtest-rpa-lr (9 of 261) done in 61.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-03-06_20-31-19/tests/xTB/regtest-debug (29 of 261) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-03-06_20-31-19/tests/QS/regtest-ri-rpa-axk RPA_AXK_H2O.inp -17.230507405788501 OK ( 31.94 sec) RPA_AXK_H2O_svd.inp -17.230359322892010 OK ( 29.95 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-03-06_20-31-19/tests/QS/regtest-ri-rpa-axk (15 of 261) done in 65.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-03-06_20-31-19/tests/QS/regtest-almo-strong (30 of 261) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-03-06_20-31-19/tests/xTB/regtest-4 H2O-32-xtb-ls-1.inp -46.141216327501134 OK ( 1.41 sec) H2O-32-xtb-ls-2.inp -46.150675466617457 OK ( 0.49 sec) H2O-32-xtb-ls-3.inp -92.315985244652225 OK ( 0.60 sec) H2O-32-xtb-ls-4.inp -92.315984055047522 OK ( 0.78 sec) H2O-32-xtb-ls-5.inp -92.315984900840078 OK ( 0.75 sec) H2O-32-xtb-ls-6.inp -92.315984055047508 OK ( 0.86 sec) H2O-32-xtb-ls-7.inp -92.315984880279302 OK ( 0.98 sec) H2O-32-xtb-ls-8.inp -92.315984903564328 OK ( 0.82 sec) H2O-xtb-tc2-1.inp -92.315984177513130 OK ( 0.85 sec) H2O-xtb-tc2-2.inp -92.315984177511282 OK ( 0.76 sec) H2O-32-xtb-trs4.inp -46.150675498649122 OK ( 0.56 sec) H2O-32-xtb-trs4-dyn.inp -46.150675498649122 OK ( 0.47 sec) h2o_vib.inp 1465.675518 OK ( 3.95 sec) tmol.inp -41.908538858132417 OK ( 0.67 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-03-06_20-31-19/tests/xTB/regtest-4 (27 of 261) done in 24.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-03-06_20-31-19/tests/QS/regtest-cdft-5 (31 of 261) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-03-06_20-31-19/tests/xTB/regtest-2 H2O-field-gopt.inp -5.76900010501961 OK ( 0.97 sec) H2O-field-gopt-lsd.inp -5.76960970095198 OK ( 3.19 sec) H2O-field.inp - OK ( 8.59 sec) H2O-field-lsd.inp -5.76948986131183 OK ( 0.92 sec) HF-field.inp -5.62817044142137 OK ( 1.64 sec) HF-field-gopt.inp -5.66007154654390 OK ( 1.01 sec) HF-field-debug.inp - OK ( 10.30 sec) HF-dfilter-debug.inp - OK ( 6.12 sec) HF-dfield-gopt.inp -5.66113975857426 OK ( 2.55 sec) HF-dfield.inp -5.66099020966660 OK ( 0.91 sec) HF-dfield-debug.inp - OK ( 5.52 sec) HF-loc-field.inp -5.65286303322644 OK ( 0.19 sec) HF-loc-field-gopt.inp -5.66976248345569 OK ( 1.25 sec) HF-loc-field-debug.inp - OK ( 1.34 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-03-06_20-31-19/tests/xTB/regtest-2 (25 of 261) done in 54.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-03-06_20-31-19/tests/Pimd/regtest-1 (32 of 261) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-03-06_20-31-19/tests/QS/regtest-debug-3 h2o_pbe0.inp 0.157066941183E+02 OK ( 35.46 sec) h2o_pbe0_admm.inp 0.159060491448E+02 OK ( 39.99 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-03-06_20-31-19/tests/QS/regtest-debug-3 (22 of 261) done in 78.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-03-06_20-31-19/tests/Pimd/regtest-2 (33 of 261) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-03-06_20-31-19/tests/xTB/regtest-3 NdF3.inp -16.30904020314352 OK ( 0.23 sec) h2o_rtp.inp -5.76549019124211 OK ( 5.95 sec) h2o_emd.inp -5.76683221354593 OK ( 3.30 sec) si8_wan.inp -14.36403406802526 OK ( 2.15 sec) si_kp.inp -14.75266668155265 OK ( 5.15 sec) tmol.inp -41.90853885813245 OK ( 0.88 sec) ch2o.inp -7.84456570305607 OK ( 0.19 sec) ch2o_print.inp -7.84456570305607 OK ( 0.33 sec) ch2o_cube.inp -7.84456570305607 OK ( 1.53 sec) ch2o_dens.inp -7.84456570305607 OK ( 1.99 sec) ch2o_loc.inp -13.55045387785737 OK ( 1.74 sec) ch2o_mos.inp -7.84456570305607 OK ( 0.85 sec) si_print.inp -14.75266668154357 OK ( 4.59 sec) si_band.inp -14.75266668154357 OK ( 4.69 sec) H2O-geo-pdos.inp -5.76984102056605 OK ( 0.40 sec) graphite-stm.inp -7.91352193418849 OK ( 7.89 sec) si_dos.inp -14.75266668154357 OK ( 3.96 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-03-06_20-31-19/tests/xTB/regtest-3 (26 of 261) done in 58.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-03-06_20-31-19/tests/QS/regtest-mp2-grad (34 of 261) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-03-06_20-31-19/tests/QS/regtest-cdft-5 He2H-noconstraint.inp -5.88335521102559 OK ( 0.82 sec) He2H-cdft-state-1a.inp 1.594524947124 OK ( 2.04 sec) He2H-cdft-state-1b.inp 0.515235783267 OK ( 3.89 sec) He2H-cdft-state-2a.inp 1.994632273695 OK ( 4.73 sec) He2H-cdft-state-2b.inp 1.852668458841 OK ( 1.91 sec) He2H-mixed-cdft-1.inp -6.84813719582899 OK ( 1.63 sec) He2H-mixed-cdft-2.inp -7.90368524039781 OK ( 1.33 sec) He2H-mixed-cdft-3.inp -5.78009324693336 OK ( 1.19 sec) He2H-mixed-cdft-4.inp -6.73674733797991 OK ( 6.08 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-03-06_20-31-19/tests/QS/regtest-cdft-5 (31 of 261) done in 32.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-03-06_20-31-19/tests/QS/regtest-kp-2 (35 of 261) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-03-06_20-31-19/tests/QS/regtest-gw2x H2O-B3LYP-pseudo_cano.inp RUNTIME FAIL H2O-B3LYP-GW2Xs.inp RUNTIME FAIL HCN-PBE0-SCS_GW2X.inp RUNTIME FAIL O2-HF-uks.inp RUNTIME FAIL CH3F-PBEh-admm-pseudo.inp RUNTIME FAIL Ne-pbc-shortrange.inp RUNTIME FAIL Ne-pbc-truncated.inp RUNTIME FAIL SiH4-HF-xps_only.inp RUNTIME FAIL SiH4-BHandHLYP-xps_only.inp RUNTIME FAIL <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-03-06_20-31-19/tests/QS/regtest-gw2x (12 of 261) done in 107.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-03-06_20-31-19/tests/QS/regtest-pao-2 (36 of 261) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-03-06_20-31-19/tests/xTB/regtest-debug ch2o_t01.inp 0.108915750509E+01 OK ( 0.59 sec) ch2o_t02.inp 0.108915750509E+01 OK ( 0.34 sec) ch2o_t03.inp 0.114591982142E+01 OK ( 1.33 sec) ch2o_t04.inp 0.109829662200E+01 OK ( 5.61 sec) ch2o_t05.inp 0.226843652140E+02 OK ( 0.43 sec) ch2o_t06.inp 0.230117849452E+02 OK ( 1.27 sec) ch3br_nonbond_2.inp -11.78062819229340 OK ( 1.29 sec) ch3br_nonbond.inp -11.78062802267188 OK ( 0.24 sec) ch3br_atprop_nonbond.inp -11.78101985876920 OK ( 29.89 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-03-06_20-31-19/tests/xTB/regtest-debug (29 of 261) done in 48.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-03-06_20-31-19/tests/QS/regtest-tddfpt-2 (37 of 261) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-03-06_20-31-19/tests/QS/regtest-pod helium-pbe-3A.inp -5.07324596212946 OK ( 13.17 sec) helium-pbe-4A.inp -5.08059541394986 OK ( 14.62 sec) helium-pbe-5A.inp -5.08297666386006 OK ( 10.52 sec) ethylene-pbe-4A.inp -26.56120428945648 OK ( 18.09 sec) furane-pbe-4A.inp -80.83277823390674 OK ( 48.35 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-03-06_20-31-19/tests/QS/regtest-pod (19 of 261) done in 109.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-03-06_20-31-19/tests/QS/regtest-tddfpt-3 (38 of 261) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-03-06_20-31-19/tests/QS/regtest-debug-1 h2o_dipole.inp 0.908927636671E+00 OK ( 9.68 sec) h2o_polar.inp 0.164538039002E+02 OK ( 12.75 sec) h2o_pdip.inp 0.961018561811E+00 OK ( 8.06 sec) h2o_periodic.inp 0.139741440658E+02 OK ( 10.02 sec) h2o_gga.inp 0.163373158130E+02 OK ( 30.87 sec) h2o_gapw.inp 0.163123128994E+02 OK ( 33.11 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-03-06_20-31-19/tests/QS/regtest-debug-1 (20 of 261) done in 109.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-03-06_20-31-19/tests/QS/regtest-p-efield (39 of 261) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-03-06_20-31-19/tests/QS/regtest-almo-strong atomic-water.inp -33.939454720716000 OK ( 13.39 sec) bn.inp -50.599959228811912 OK ( 19.66 sec) BNH2-sheet.inp -13.641848377424097 OK ( 17.38 sec) FH-chain.strong.inp -98.638850796748457 OK ( 3.50 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-03-06_20-31-19/tests/QS/regtest-almo-strong (30 of 261) done in 58.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-03-06_20-31-19/tests/QS/regtest-mp2-stress (40 of 261) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-03-06_20-31-19/tests/xTB/regtest-1 ch2o.inp -7.84456570296342 OK ( 0.91 sec) ch2o_geo.inp -7.84652942485171 OK ( 0.36 sec) ch2o_lsd.inp -7.19650182424155 OK ( 1.98 sec) ch2o_smear.inp -7.19650182424154 OK ( 2.13 sec) tmol.inp -41.90853885813245 OK ( 0.54 sec) h2.inp -1.03458111733093 OK ( 0.28 sec) h2_kab.inp -0.99816595710836 OK ( 0.37 sec) h2o-md.inp -185.14802701162751 OK ( 13.78 sec) h2o_str.inp -5.76547341028038 OK ( 4.16 sec) h2o-atprop.inp -185.16704903779575 OK ( 15.50 sec) h2o-atprop0.inp -187.45499307089051 OK ( 2.15 sec) si_geo.inp -14.55678348978412 OK ( 3.74 sec) si_kp.inp -14.75431646565682 OK ( 44.07 sec) h2o_dimer.inp -11.54506384130837 OK ( 1.15 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-03-06_20-31-19/tests/xTB/regtest-1 (24 of 261) done in 102.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-03-06_20-31-19/tests/QS/regtest-ri-rpa (41 of 261) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-03-06_20-31-19/tests/QS/regtest-cdft-diag He2-energy-diag.inp -4.892580810846673 OK ( 2.73 sec) He2-cdft-diag-1.inp -4.526329437291674 OK ( 2.79 sec) He2-cdft-diag-2.inp -4.526329530761016 OK ( 2.96 sec) He2-mixed-cdft-diag-1.inp 444.493157682012 OK ( 2.11 sec) He2-mixed-cdft-diag-2.inp 0.120864933677 OK ( 2.17 sec) He2-mixed-cdft-diag-3.inp 444.493471275990 OK ( 2.02 sec) He2-mixed-cdft-diag-5.inp 444.493471275990 OK ( 2.25 sec) He2-mixed-cdft-diag-6.inp 34.273313989933 OK ( 2.24 sec) He2-mixed-cdft-diag-7.inp 535.869873289152 OK ( 1.94 sec) He2-cdft-alphabeta-diag-1.inp -3.044689112146669 OK ( 3.00 sec) He2-cdft-alphabeta-diag-2.inp -3.044689417297620 OK ( 2.59 sec) He2-mixed-cdft-alphabeta-diag-1.inp 5.100790167683 OK ( 2.05 sec) He2-cdft-alphabeta-diag-md-1.inp -4.092821224521087 OK ( 16.95 sec) He2-cdft-alphabeta-diag-md-2.inp -4.332289335492817 OK ( 13.98 sec) He2-cdft-alphabeta-diag-md-3.inp -3.818257075427515 OK ( 19.86 sec) He2-cdft-alphabeta-diag-md-4.inp -4.044764550177925 OK ( 18.22 sec) He2-cdft-alphabeta-diag-3.inp -4.416814537401303 OK ( 9.14 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-03-06_20-31-19/tests/QS/regtest-cdft-diag (23 of 261) done in 120.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-03-06_20-31-19/tests/QS/regtest-kg (42 of 261) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-03-06_20-31-19/tests/QS/regtest-admm-gapw CH3-BP-MO_DIAG.inp -7.34857884918435 OK ( 8.77 sec) CH3-BP-MO_NO_DIAG.inp -7.34857884918437 OK ( 9.24 sec) CH3-BP-CAUCHY.inp -7.34857884918433 OK ( 10.08 sec) CH4-BP-CAUCHY_SUBSPACE.inp -8.05244367959402 OK ( 6.45 sec) H2+-BLOCKED-PURIFY-FULL.inp -0.50560527586207 OK ( 13.00 sec) H2O-ADMMP-OPTX.inp -16.84585714177491 OK ( 3.50 sec) O2-triplet-ADMMS.inp -31.32005439232083 OK ( 31.12 sec) MD-1.inp -8.05212222518290 OK ( 22.93 sec) H2-geo-ALL.inp -1.15560300364816 OK ( 15.32 sec) MD-2-ALL.inp -8.05318571872193 OK ( 16.54 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-03-06_20-31-19/tests/QS/regtest-admm-gapw (6 of 261) done in 145.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-03-06_20-31-19/tests/QS/regtest-ec (43 of 261) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-03-06_20-31-19/tests/QS/regtest-debug-2 h2o_lri.inp 0.216331296956E+02 OK ( 35.40 sec) h2o_pade_fd.inp 0.164539007391E+02 OK ( 39.12 sec) h2o_hfx.inp 0.155040875038E+02 OK ( 14.77 sec) h2o_hfx_admm.inp 0.151709407272E+02 OK ( 47.55 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-03-06_20-31-19/tests/QS/regtest-debug-2 (21 of 261) done in 140.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-03-06_20-31-19/tests/QS/regtest-gpw-4 (44 of 261) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-03-06_20-31-19/tests/QS/regtest-xastdp He-LDA-extRI_XAS.inp 25.875010 OK ( 1.27 sec) Ne-LDA-e_range.inp 829.640328 OK ( 1.36 sec) H2O-B3LYP-full.inp 519.822873 OK ( 10.24 sec) H2O-B3LYP-full-restart.inp - OK ( 1.32 sec) CO-PBE0.inp 519.471902 OK ( 6.88 sec) C2H2-PBE-ri_region.inp 269.849841 OK ( 17.38 sec) H2O-32-ot_solver.inp 500.422869 OK ( 22.39 sec) Ne-pbc-truncated.inp 890.773794 OK ( 5.10 sec) Ne-pbc-truncated-tc_metric.inp 890.780820 OK ( 6.69 sec) Ne-pbc-shortrange.inp 890.608044 OK ( 4.98 sec) Ne-pbc-shortrange-sr_metric.inp 890.609224 OK ( 5.96 sec) Ne-pbc-shortrange-ovlp_metric.inp 890.615305 OK ( 5.92 sec) SiH4-PBE0-admm-pseudo.inp 146.185955 OK ( 26.46 sec) CH3-PBE-uks.inp 265.243341 OK ( 22.23 sec) Ar-HF-2p-SOC-rcs.inp 261.349222 OK ( 3.30 sec) Ar-HF-2p-SOC-os.inp 261.347679 OK ( 4.30 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-03-06_20-31-19/tests/QS/regtest-xastdp (11 of 261) done in 157.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-03-06_20-31-19/tests/QS/regtest-gpw-8 (45 of 261) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-03-06_20-31-19/tests/QS/regtest-tddfpt-3 ch2o_t1.inp 0.182932E+00 OK ( 13.98 sec) ch2o_t2.inp 0.241502E+00 OK ( 20.51 sec) ch2o_t3.inp 0.182932E+00 OK ( 8.88 sec) ch2o_t4.inp 0.241502E+00 OK ( 6.54 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-03-06_20-31-19/tests/QS/regtest-tddfpt-3 (38 of 261) done in 54.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-03-06_20-31-19/tests/QS/regtest-gpw-2-3 (46 of 261) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-03-06_20-31-19/tests/xTB/regtest-5 AdeThyvdW.inp -58.89501875071195 OK ( 39.57 sec) ice.inp -46.31849039724642 OK ( 12.78 sec) ice2.inp -46.30633640910417 OK ( 36.63 sec) Ru_geo.inp -7.01246011344000 OK ( 20.83 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-03-06_20-31-19/tests/xTB/regtest-5 (28 of 261) done in 114.00 sec >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-03-06_20-31-19/tests/QS/regtest-mp2-stress H2O_stress_an.inp -5.25545766580E-01 OK ( 5.97 sec) H2O_stress_numdiag_mme.inp RUNTIME FAIL H2_stress_num.inp -3.92969740663E+00 OK ( 17.59 sec) H2_stress_num_mme.inp RUNTIME FAIL CH3_stress_an.inp 1.66383002235E+01 OK ( 15.97 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-03-06_20-31-19/tests/QS/regtest-mp2-stress (40 of 261) done in 48.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-03-06_20-31-19/tests/QS/regtest-sccs-3 (47 of 261) Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-03-06_20-31-19/tests/QS/regtest-gpw-5 (48 of 261) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-03-06_20-31-19/tests/QS/regtest-mp2-grad H2O_grad_mme.inp RUNTIME FAIL H2O_grad_gpw.inp -16.990049467669515 OK ( 16.03 sec) H2_H2_no_freeHFX.inp -2.307711033963839 OK ( 8.30 sec) O2_dyn.inp -31.519148246527720 OK ( 9.55 sec) O2_dyn_mme.inp RUNTIME FAIL CH_dyn_screen.inp -5.700371305108433 OK ( 12.43 sec) MOM_MP2_geoopt.inp -13.969021674995519 OK ( 13.16 sec) H2O_MD_mme.inp RUNTIME FAIL <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-03-06_20-31-19/tests/QS/regtest-mp2-grad (34 of 261) done in 80.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-03-06_20-31-19/tests/QS/regtest-hfx (49 of 261) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-03-06_20-31-19/tests/QS/regtest-tddfpt-2 ch2o_pbe_rks_s_tddfpt.inp 3.84964 OK ( 9.57 sec) ch2o_pbe_rks_t_tddfpt.inp 3.21160 OK ( 8.11 sec) ch2o_pbe0_rks_s_tddfpt.inp 3.96469 OK ( 10.74 sec) ch2o_pbe0_rks_t_tddfpt.inp 3.23197 OK ( 8.59 sec) ch2o_pbe0_rks_s_tddfpt_admm.inp 3.87160 OK ( 12.69 sec) ch2o_pbe0_rks_s_tddfpt_admm2.inp 3.86884 OK ( 11.41 sec) no_pbe_uks_d_tddfpt.inp 0.28494 OK ( 10.91 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-03-06_20-31-19/tests/QS/regtest-tddfpt-2 (37 of 261) done in 79.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-03-06_20-31-19/tests/QS/regtest-hfx-2 (50 of 261) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-03-06_20-31-19/tests/QS/regtest-sccs-3 H2O_sccs_td_cd5.inp -17.22665380048855 OK ( 12.29 sec) H2O_sccs_td_cd5_geo_opt.inp -17.22667239110523 OK ( 13.73 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-03-06_20-31-19/tests/QS/regtest-sccs-3 (47 of 261) done in 28.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-03-06_20-31-19/tests/Fist/regtest-7-1 (51 of 261) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-03-06_20-31-19/tests/QS/regtest-hfx-2 H2O-c.inp -16.68704759379976 OK ( 1.38 sec) H2O-sl.inp -16.68704759379969 OK ( 2.05 sec) H2O-lsd-c.inp -16.68704759379976 OK ( 1.49 sec) H2O-lsd-sl.inp -16.68704759379970 OK ( 2.37 sec) H2O-lsd-c_ic.inp -16.68704759379976 OK ( 1.58 sec) H2O-lsd-sl_ic.inp -16.68704759379970 OK ( 2.37 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-03-06_20-31-19/tests/QS/regtest-hfx-2 (50 of 261) done in 16.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-03-06_20-31-19/tests/QS/regtest-mom-2 (52 of 261) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-03-06_20-31-19/tests/QS/regtest-ec H2_H2O-xcLLP_ec.inp -18.132381008153615 OK ( 1.66 sec) H2_H2O_ec.inp -18.464108628179225 OK ( 3.46 sec) H2_H2O_ecprim.inp -18.407102543305903 OK ( 2.75 sec) 2H2O_ecmao.inp -34.083890171069783 OK ( 11.20 sec) 2H2O_ecmao2.inp -34.502439004025831 OK ( 36.04 sec) H2O_ec.inp -17.262953794247291 OK ( 2.09 sec) HF_ec_dipole.inp -24.891706036834925 OK ( 5.66 sec) HF_ec_field.inp -24.890870603139035 OK ( 6.03 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-03-06_20-31-19/tests/QS/regtest-ec (43 of 261) done in 75.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-03-06_20-31-19/tests/QS/regtest-gw (53 of 261) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-03-06_20-31-19/tests/QS/regtest-kg H2_MD.inp -3.154884992502395 OK ( 13.45 sec) H2_MD-2.inp -3.154887175384736 OK ( 9.85 sec) H2_MD-3.inp -2.128219403852295 OK ( 6.30 sec) H2-libxc.inp -3.045353063882915 OK ( 0.63 sec) H2-libxc-ot.inp -3.045353063674080 OK ( 2.50 sec) H2-libxc-diag.inp -3.045353063886819 OK ( 1.32 sec) geo-phase-1.inp -2.229629661379167 OK ( 15.83 sec) geo-phase-2.inp - OK ( 0.15 sec) H2_KG-1.inp -3.085715087444309 OK ( 0.78 sec) H2_KG-2.inp -3.226998644225965 OK ( 3.06 sec) H2_H2O-xcLC.inp -18.143825548681100 OK ( 1.34 sec) H2_H2O-xcLLP.inp -18.143534965542159 OK ( 1.43 sec) H2_H2O-xcPW86.inp -18.143043341041938 OK ( 1.36 sec) H2_H2O-xcPW91.inp -18.142668217740301 OK ( 1.37 sec) H2_H2O-xcT92.inp -18.143724635395209 OK ( 1.34 sec) H2_H2O_ks.inp -18.130229623675497 OK ( 3.43 sec) H2_H2O_lsks.inp -18.130225855669288 OK ( 2.67 sec) H2-none.inp -3.359679874855457 OK ( 1.80 sec) H2_H2O-vdW.inp -18.149003391709474 OK ( 1.49 sec) H2_H2O-lri.inp 0.00011458 OK ( 7.51 sec) H2_H2O-kglri.inp -18.315743044112910 OK ( 7.25 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-03-06_20-31-19/tests/QS/regtest-kg (42 of 261) done in 99.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-03-06_20-31-19/tests/QS/regtest-rel (54 of 261) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-03-06_20-31-19/tests/QS/regtest-ri-rpa RI_RPA_H2O.inp -17.145691221375792 OK ( 10.35 sec) RI_RPA_H2O_overlap_metric.inp -17.145538849243653 OK ( 9.32 sec) RI_RPA_CH3.inp -7.415612316029154 OK ( 12.96 sec) RI_RPA_H2O_SYRK.inp -17.145691221375809 OK ( 10.64 sec) RI_RPA_minimax_H_atom.inp -0.510122901484671 OK ( 3.69 sec) RI_RPA_H2O_minimax.inp -17.145691263471011 OK ( 10.05 sec) RI_RPA_H2O_PBE0.inp -17.122863632433322 OK ( 10.65 sec) RI_RPA_H2O_PBE0_ADMM1.inp -17.125217824055301 OK ( 12.89 sec) RI_RPA_H2O_Obara_Saika.inp RUNTIME FAIL RI_RPA_H2O_svd.inp -17.145632690184616 OK ( 10.59 sec) RI_RPA_H2O_overlap_metric_svd.inp -17.145498315844677 OK ( 7.76 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-03-06_20-31-19/tests/QS/regtest-ri-rpa (41 of 261) done in 111.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-03-06_20-31-19/tests/QS/regtest-admm-qps (55 of 261) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-03-06_20-31-19/tests/QS/regtest-embed H2O_H2_pbe.inp -18.321636385565149 OK ( 16.49 sec) H2O_H2_pbe_mp2.inp -18.317851246999574 OK ( 23.62 sec) H2O_H2_pbe_rpa_restart.inp -18.361085682812412 OK ( 8.85 sec) H4_H8_pbe_pbe0_const_pot.inp -3.975521805927932 OK ( 61.44 sec) H_H_pbe_pbe0_triplet.inp -0.940297234711906 OK ( 9.43 sec) H_H_pbe_pbe0_triplet_restart.inp -0.940297234558174 OK ( 8.82 sec) H_H_pbe_pbe0_singlet_roks.inp -1.050607185244854 OK ( 17.88 sec) H2O_H2_pbe_grid.inp -18.324624975505341 OK ( 17.51 sec) H_H_pbe_pbe0_triplet_grid.inp -0.940288265387279 OK ( 7.77 sec) H_H_pbe_pbe0_triplet_grid_restart_cube.inp -0.940288265378199 OK ( 7.32 sec) H_H_given_embed.inp -0.490806789474798 OK ( 2.51 sec) H2O_H2_pbe_baerends_uks.inp -18.324676016765970 OK ( 26.98 sec) H2O_H2_pbe_FAB.inp -18.382658543409882 OK ( 22.60 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-03-06_20-31-19/tests/QS/regtest-embed (18 of 261) done in 241.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-03-06_20-31-19/tests/QS/regtest-sccs-1 (56 of 261) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-03-06_20-31-19/tests/QS/regtest-mom-2 h2o_pbe0_admm-none_gs.inp -17.24968568154572 OK ( 9.65 sec) h2o_pbe0_admm-none_mom_s1.inp -16.94939353581146 OK ( 9.31 sec) h2o_pbe0_admm-none_mom_s2.inp -16.86211842868141 OK ( 12.09 sec) h2o_pbe0_admm-none_t1.inp -16.96838171290688 OK ( 9.06 sec) h2o_pbe0_admm-none_mom_t2.inp -16.87134031959956 OK ( 11.42 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-03-06_20-31-19/tests/QS/regtest-mom-2 (52 of 261) done in 56.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-03-06_20-31-19/tests/QS/regtest-kp-1 (57 of 261) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-03-06_20-31-19/tests/QS/regtest-gw G0W0_H2O_PBE0.inp RUNTIME FAIL G0W0_H2O_PBE0_ADMM.inp RUNTIME FAIL evGW_H2O_PBE.inp RUNTIME FAIL evGW_H2O_PBE_Fermi_level_offset.inp RUNTIME FAIL evGW_OH_PBE.inp RUNTIME FAIL evGW_H2O_PBE_RI_HFX.inp RUNTIME FAIL G0W0_H2O_PBE_periodic.inp RUNTIME FAIL G0W0_H2O_PBE_pade.inp RUNTIME FAIL evGW_OH_PBE_svd.inp RUNTIME FAIL evGW_H2O_PBE_RI_HFX_svd.inp RUNTIME FAIL scGW0_H2O_PBE.inp RUNTIME FAIL <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-03-06_20-31-19/tests/QS/regtest-gw (53 of 261) done in 47.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-03-06_20-31-19/tests/QS/regtest-kp-3 (58 of 261) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-03-06_20-31-19/tests/QS/regtest-sccs-1 H2O_sccs_td_fft.inp -17.22606913408372 OK ( 12.63 sec) H2O_sccs_td_cd5_fg.inp -17.23638536606790 OK ( 14.94 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-03-06_20-31-19/tests/QS/regtest-sccs-1 (56 of 261) done in 30.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-03-06_20-31-19/tests/QS/regtest-slab (59 of 261) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-03-06_20-31-19/tests/QS/regtest-p-efield H2O-field-gopt.inp -16.82099420861325 OK ( 2.91 sec) H2O-field-gopt-lsd.inp -16.84348812829911 OK ( 4.93 sec) H2O-field.inp -15.90320150373306 OK ( 0.82 sec) H2O-field-lsd.inp -15.92914916395207 OK ( 1.37 sec) HF-field.inp -24.70767796237150 OK ( 6.13 sec) HF-field-gopt.inp -24.70292863028917 OK ( 18.52 sec) HF-field-debug.inp - OK ( 30.61 sec) HF-dfilter-debug.inp - OK ( 14.42 sec) HF-dfield-gopt.inp -24.70417205608833 OK ( 12.91 sec) HF-dfield.inp -24.70404339826449 OK ( 5.86 sec) HF-dfield-debug.inp - OK ( 22.75 sec) HF-loc-field.inp -24.70412191165775 OK ( 6.66 sec) HF-loc-field-gopt.inp -24.72100063320873 OK ( 18.88 sec) HF-loc-field-debug.inp - OK ( 14.99 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-03-06_20-31-19/tests/QS/regtest-p-efield (39 of 261) done in 171.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-03-06_20-31-19/tests/ATOM/regtest-pseudo (60 of 261) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-03-06_20-31-19/tests/QS/regtest-pao-2 H2O_ref.inp -17.202700812328601 OK ( 1.62 sec) H2O_pao_exp.inp -17.202700832967736 OK ( 10.00 sec) H2O_pao_fock.inp -17.202700809208064 OK ( 20.86 sec) H2O_pao_rotinv.inp -17.202692126981539 OK ( 47.38 sec) H2O_pao_eq_prim.inp -17.202700829854230 OK ( 0.82 sec) H2O_pao_gth.inp -17.202684748187114 OK ( 19.39 sec) H2O_pao_exp_cluster.inp -17.202700830166609 OK ( 1.09 sec) H2O_pao_exp_cluster_sp.inp -17.202698501185775 OK ( 0.79 sec) H2O_pao_exp_sp.inp -17.202700292187956 OK ( 0.79 sec) H2O_pao_exp_cluster_MD.inp -0.172025787384E+02 OK ( 18.97 sec) H2O_pao_exp_hybrid.inp -17.202700830086556 OK ( 3.81 sec) H2O_pao_fock_hybrid.inp -17.202700806800969 OK ( 6.15 sec) H2O_pao_rotinv_hybrid.inp -17.202694072135166 OK ( 15.74 sec) H2O_pao_gth_hybrid.inp -17.202681595947020 OK ( 2.37 sec) H2O_ref2.inp -17.202822380855967 OK ( 1.71 sec) H2O_pao_rotinv_restart.inp -17.202811347267698 OK ( 1.52 sec) H2O_pao_check_grad.inp - OK ( 10.08 sec) H2O_pao_mixing.inp -17.204697953018190 OK ( 12.54 sec) H2O_pao_minimal.inp -17.140031230471113 OK ( 2.04 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-03-06_20-31-19/tests/QS/regtest-pao-2 (36 of 261) done in 190.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-03-06_20-31-19/tests/DFTB/regtest-scc (61 of 261) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-03-06_20-31-19/tests/QS/regtest-gpw-2-3 hcn_ts.inp -0.5846764183 OK ( 4.37 sec) hcn_ts_r.inp 0.0841824082 OK ( 4.19 sec) hcn_ts_kdimer.inp -0.0006648450 OK ( 3.93 sec) hcn_ts_fix_e.inp -0.0641024145 OK ( 8.75 sec) hcn_ts_fix_x.inp 1.2200000000 OK ( 8.46 sec) hcn_ts_fix_y.inp -0.0003000000 OK ( 8.49 sec) hcn_ts_fix_z.inp 0.0000000000 OK ( 8.27 sec) hcn_md.inp -16.50121471895389 OK ( 5.32 sec) hcn_meta_coord.inp -16.65113632013815 OK ( 6.60 sec) hcn_meta_chaincoord.inp -16.64019903493704 OK ( 6.20 sec) hcn_meta_chaincoord_kind.inp -16.64019903493706 OK ( 6.33 sec) H2O_meta_pop.inp -17.15519747369976 OK ( 6.05 sec) H2O_meta_langevin.inp -17.16840570882311 OK ( 7.90 sec) Au13ico_mtd.inp -433.32355790140525 OK ( 17.68 sec) Au12_rmsd_AB_mtd.inp -397.79481882172246 OK ( 12.61 sec) Au12_rmsd_A_mtd.inp -397.77606915972967 OK ( 11.71 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-03-06_20-31-19/tests/QS/regtest-gpw-2-3 (46 of 261) done in 138.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-03-06_20-31-19/tests/DFTB/regtest-scc-2 (62 of 261) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-03-06_20-31-19/tests/QS/regtest-kp-3 cc1.inp -45.38964266770484 OK ( 43.11 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-03-06_20-31-19/tests/QS/regtest-kp-3 (58 of 261) done in 45.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-03-06_20-31-19/tests/DFTB/regtest-debug (63 of 261) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-03-06_20-31-19/tests/DFTB/regtest-debug ch2o_t01.inp 0.712276774819E+00 OK ( 0.27 sec) ch2o_t02.inp 0.712276774819E+00 OK ( 0.24 sec) ch2o_t03.inp 0.755534217819E+00 OK ( 0.46 sec) ch2o_t04.inp 0.718756134707E+00 OK ( 0.41 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-03-06_20-31-19/tests/DFTB/regtest-debug (63 of 261) done in 4.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-03-06_20-31-19/tests/QS/regtest-gpw-3 (64 of 261) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-03-06_20-31-19/tests/QS/regtest-rel h2o-1.inp -75.93975427734202 OK ( 5.24 sec) h2o-2.inp -75.93978939362849 OK ( 5.46 sec) h2o-3.inp -75.94409355365134 OK ( 18.15 sec) h2o-4.inp -75.95928403952003 OK ( 18.56 sec) h2o-5.inp -75.51398967220545 OK ( 18.63 sec) Hg_rel.inp -19596.66535612530424 OK ( 27.21 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-03-06_20-31-19/tests/QS/regtest-rel (54 of 261) done in 98.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-03-06_20-31-19/tests/QS/regtest-ot (65 of 261) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-03-06_20-31-19/tests/QS/regtest-gpw-5 si8_pmix.inp -31.29234300650711 OK ( 5.83 sec) si8_kerker.inp -31.15224294859112 OK ( 6.15 sec) si8_pulay.inp -31.16058546019672 OK ( 5.85 sec) si8_broy.inp -31.14863007620931 OK ( 5.73 sec) si8_pulay_md.inp -31.16148751713591 OK ( 22.21 sec) si8_pulay_skip.inp -31.16145405092689 OK ( 10.83 sec) si8_pulay_reduce.inp -31.16058546019658 OK ( 6.34 sec) si8_pulay_restore.inp -31.16058546019835 OK ( 6.01 sec) si8_pulay_inverse.inp -31.16058546019667 OK ( 5.79 sec) si8_pulay_inv_dbcsr.inp -31.16058546019438 OK ( 6.22 sec) si8_pulay_off.inp -33.01431207828185 OK ( 6.11 sec) si8_pmix_nosmear_mocubes.inp -31.18760296986714 OK ( 5.74 sec) si8_pulay_mocubes.inp -31.16058546019705 OK ( 5.72 sec) si7c_kerker_test4.inp -32.89092890929135 OK ( 6.67 sec) si7c_kerker_test4_nopmix.inp -32.96309487122825 OK ( 6.80 sec) si7c_pulay_gapw.inp -32.83710556026509 OK ( 8.40 sec) si7c_broy_gapw.inp -32.76991775845802 OK ( 9.45 sec) si7c_broy_gapw_a04_atomic.inp -32.83664474208415 OK ( 12.04 sec) si7c_broy_gapw_a04_restart.inp -32.70494373738998 OK ( 2.13 sec) si7c_broy_gapw_a04_nopmix.inp -32.84202168873954 OK ( 11.29 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-03-06_20-31-19/tests/QS/regtest-gpw-5 (48 of 261) done in 168.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-03-06_20-31-19/tests/QS/regtest-gpw-1 (66 of 261) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-03-06_20-31-19/tests/QS/regtest-gpw-4 H2O-5.inp -17.14546535886800 OK ( 1.10 sec) H2O-6.inp -17.14603641519600 OK ( 0.44 sec) H2-geo-1.inp -0.58531808518375 OK ( 0.85 sec) H2-geo-2.inp -1.12365243716354 OK ( 3.33 sec) H2-geo-3.inp -1.12364549811055 OK ( 2.49 sec) H2-geo-4.inp -1.09108573600827 OK ( 6.47 sec) H2-geo-5.inp -1.15154865139498 OK ( 15.83 sec) Cu.inp -64.51883502594866 OK ( 1.24 sec) H2O-debug-1.inp -8.12084591824403 OK ( 2.92 sec) H2O-debug-2.inp -16.00183627257295 OK ( 1.22 sec) H2O-debug-3.inp -15.74262975093199 OK ( 0.75 sec) H2O-debug-4.inp -15.74262975093199 OK ( 1.02 sec) H2O-debug-5.inp -0.535129866071E+00 OK ( 5.58 sec) H2O-debug-6.inp -0.535125994126E+00 OK ( 12.98 sec) H2O-debug-7.inp -34.01122049555202 OK ( 10.74 sec) C2H4-meta.inp -14.34735860769570 OK ( 1.08 sec) test-pdb.inp -115.77996962551740 OK ( 3.13 sec) H2O+SC.inp - OK ( 2.20 sec) spin_restraint.inp -4.63868802467463 OK ( 2.82 sec) H2O-meta_g.inp -17.16168353866055 OK ( 4.83 sec) H2O-meta_hydro.inp -77.65379785769099 OK ( 5.28 sec) H2O-7.inp -17.14737299451034 OK ( 1.75 sec) H2O_wavelet_free.inp -16.59417144640766 OK ( 1.52 sec) H2O_wavelet_free2.inp -16.58217277110834 OK ( 1.43 sec) H2O_wavelet_XZ.inp -16.58705134722993 OK ( 1.06 sec) NO2-EFG-1.inp 0.2895206349757942E+00 OK ( 1.06 sec) H2O-8.inp -16.99998002341155 OK ( 1.23 sec) H2O-9.inp -17.16151288984373 OK ( 4.99 sec) H.inp -0.40345508311902 OK ( 1.05 sec) basis_none_1.inp -17.10569678759867 OK ( 13.03 sec) basis_none_2.inp -17.11076726695860 OK ( 9.88 sec) cell-1.inp -21.0495583581 OK ( 0.89 sec) cell-2.inp -21.0496558677 OK ( 0.76 sec) He3_multi_ddapc.inp -7.33496693751959 OK ( 1.67 sec) N.inp -9.66927782045863 OK ( 0.83 sec) N_notfixedMM.inp -9.66080047890016 OK ( 0.85 sec) h2o-otdiag.inp -17.09951347030606 OK ( 2.31 sec) h2o-diag.inp -16.10105776251675 OK ( 0.36 sec) h2o-diag-sub.inp -17.10796281427757 OK ( 0.91 sec) h2o-otdiag-lsd.inp -12.43939517338355 OK ( 2.46 sec) H2O-extpot.inp -17.140002715568553 OK ( 5.71 sec) H-extpot.inp 0.367583149161672 OK ( 3.13 sec) H2O-analytic_vee.inp -17.165089831920024 OK ( 8.77 sec) H2O-read_cube.inp -17.165069594405022 OK ( 2.94 sec) 2H2O_meta_welltemp.inp -34.16302155139700 OK ( 3.01 sec) ND3_meta_welltemp.inp -11.80921591725148 OK ( 1.50 sec) H2O-gapw.inp -17.13880431623731 OK ( 1.93 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-03-06_20-31-19/tests/QS/regtest-gpw-4 (44 of 261) done in 190.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-03-06_20-31-19/tests/QS/regtest-ps-implicit-2-1 (67 of 261) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-03-06_20-31-19/tests/QS/regtest-gpw-8 bug_ai_moments.inp 0.28391764 OK ( 0.60 sec) si8_broy_stm.inp -30.92831595126400 OK ( 5.26 sec) si8_broy_wc.inp 1902.3467658840 OK ( 3.82 sec) si8_broy_wc_crazy.inp 149.4749285591 OK ( 4.28 sec) si8_broy_wc_crazy_ene.inp 154.1072048800 OK ( 4.38 sec) si8_broy_dav_t300.inp -30.97124289408871 OK ( 6.05 sec) si8_broy_dav_t300_r.inp -31.06536104796995 OK ( 8.92 sec) si8_broy_dav_t5000_r.inp -31.15851464250673 OK ( 5.90 sec) si8_broy_dav_t300_lsd.inp -30.97300207097162 OK ( 11.69 sec) si8_broy_std_md.inp -31.06548770703443 OK ( 13.92 sec) si8_broy_dav_md.inp -31.07283550686710 OK ( 15.15 sec) si8_broy_davsparse_md.inp -31.06607603274012 OK ( 14.05 sec) si8_broy_ch.inp -30.95911274385508 OK ( 11.44 sec) mao_1.inp -34.30168601758639 OK ( 10.40 sec) mao_2.inp -34.30168601758633 OK ( 10.15 sec) mao_3.inp -34.30168601758628 OK ( 10.38 sec) mao_4.inp -16.76483187199732 OK ( 10.59 sec) mao_5.inp -17.15424637321075 OK ( 2.98 sec) local_energy.inp -34.30165995965515 OK ( 4.10 sec) local_stress.inp -31.06560242697199 OK ( 18.40 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-03-06_20-31-19/tests/QS/regtest-gpw-8 (45 of 261) done in 185.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-03-06_20-31-19/tests/QS/regtest-rtp-3 (68 of 261) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-03-06_20-31-19/tests/Fist/regtest-7-1 uo2_shell_nve.inp -0.118520798627E+03 OK ( 2.05 sec) uo2_shell_nve_r.inp -0.118527186788E+03 OK ( 2.01 sec) uo2_shell_nvt.inp -0.118491617892E+03 OK ( 2.10 sec) uo2_shell_nvt_res.inp -0.118452233677E+03 OK ( 3.17 sec) uo2_shell_nvt_res_2.inp -0.118456366184E+03 OK ( 3.08 sec) uo2_shell_npti_b.inp -0.118474601750E+03 OK ( 2.26 sec) uo2_shell_npti.inp -0.118479980258E+03 OK ( 2.29 sec) uo2_shell_npt300.inp -0.118480543474E+03 OK ( 2.38 sec) uo2_shell_npt_msd.inp -0.118500766505E+03 OK ( 0.15 sec) uo2_nvt-1.inp -0.148187064345E+02 OK ( 0.35 sec) uo2_nvt.inp -0.148123953364E+02 OK ( 0.41 sec) uo2_nvt_0.inp -0.400382176035E+00 OK ( 0.94 sec) uo2_nvt_1.inp -0.709095213213E+01 OK ( 0.15 sec) uo2_nvt_2.inp -0.708697516574E+01 OK ( 0.85 sec) uo2_nvt_3.inp -0.707933127356E+01 OK ( 0.86 sec) uo2_nvt_4.inp -0.708325654905E+01 OK ( 0.95 sec) uo2_shell_nvt_shnose.inp -0.118490839488E+03 OK ( 2.16 sec) uo2_shell_nvt_shnose_r.inp -0.118456979583E+03 OK ( 2.03 sec) uo2_shell_nvt_shnose_b.inp -0.118480159371E+03 OK ( 2.58 sec) uo2_shell_nvt_shnose_c.inp -0.118482609833E+03 OK ( 2.46 sec) uo2_shell_nvt_shnosemass.inp -0.118480159371E+03 OK ( 2.49 sec) uo2_shell_nvt_shnosemass_r.inp -0.118439337147E+03 OK ( 1.99 sec) uo2_shell_nve_shnose.inp -0.118486599707E+03 OK ( 3.36 sec) uo2_shell_nvt_tkind.inp -0.118491617892E+03 OK ( 2.07 sec) uo2_shell_nvt_tkind_1.inp -0.118491617892E+03 OK ( 2.05 sec) uo2_shell_nvt_shCSVR.inp -0.118475372005E+03 OK ( 2.31 sec) uo2_shell_nvt_shCSVR_NOSE.inp -0.118490839488E+03 OK ( 2.19 sec) uo2_shell_nvt_shCSVR_R.inp -0.118434129293E+03 OK ( 2.06 sec) uo2_shell_npe_1.inp -0.118520483143E+03 OK ( 2.24 sec) uo2_shell_npe_2.inp -0.118483192177E+03 OK ( 2.42 sec) uo2_shell_npe_2res.inp -0.118447611436E+03 OK ( 2.29 sec) uo2_shell_npe_3.inp -0.118512674801E+03 OK ( 2.44 sec) uo2_shell_npe_4.inp -0.118512945670E+03 OK ( 2.60 sec) uo2_shell_npe_5.inp -0.118481755547E+03 OK ( 2.51 sec) uo2_shell_npe_6.inp -0.118483273824E+03 OK ( 2.33 sec) uo2_shell_nve_vdt.inp -0.118528714746E+03 OK ( 4.92 sec) uo2_shell_nve_vdt_r.inp -0.118525319398E+03 OK ( 4.32 sec) uo2_shell_npt_vdt.inp -0.118264970082E+03 OK ( 5.47 sec) uo2_shell_npt_vdt_2.inp -0.117998080269E+03 OK ( 5.02 sec) uo2_shell_nve_dsc.inp -0.117674397581E+03 OK ( 3.59 sec) uo2_shell_npt_dsc.inp -0.118068236454E+03 OK ( 8.89 sec) uo2_shell_nve_zbl.inp -0.118482304333E+03 OK ( 3.52 sec) uo2_shell_nve_cascade.inp -0.118497693908E+03 OK ( 3.48 sec) UO2-4x4x4-core-forces.inp 0.000000 OK ( 1.41 sec) UO2-4x4x4-core-shell-debug.inp 0.000013411509 OK ( 2.78 sec) UO2-4x4x4-shell-forces.inp 0.000000 OK ( 1.35 sec) UO2-4x4x4-autofit.inp -948.240950200347925 OK ( 1.59 sec) UO2-2x2x2-conn_user.inp 1 OK ( 0.20 sec) UO2-2x2x2-conn_user_nvt.inp -0.774510363915E+02 OK ( 0.42 sec) UO2-2x2x2-coord-0.inp -77.461096471996399 OK ( 0.14 sec) UO2-2x2x2-coord-1.inp -77.461096471996470 OK ( 0.22 sec) UO2-2x2x2-coord-2.inp -77.461096471996399 OK ( 0.26 sec) UO2-2x2x2-coord-3.inp -77.461096471996441 OK ( 0.21 sec) UO2-2x2x2-coord-scaled-1.inp -77.461096482420373 OK ( 0.20 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-03-06_20-31-19/tests/Fist/regtest-7-1 (51 of 261) done in 150.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-03-06_20-31-19/tests/QS/regtest-dft-vdw-corr-3 (69 of 261) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-03-06_20-31-19/tests/QS/regtest-hfx H2O-hfx-1.inp -75.88215405089178 OK ( 2.75 sec) H2O-hfx-2.inp -75.88215405089180 OK ( 2.73 sec) H2O-hfx-3.inp -75.90339016479483 OK ( 2.58 sec) CH-hfx-md.inp -0.382647034597E+02 OK ( 7.04 sec) CH-hfx-md-2.inp -0.382647034600E+02 OK ( 6.57 sec) H2O_pw.inp -3.7204188635 OK ( 3.83 sec) H2O_pw_a.inp -3.7270114713 OK ( 3.74 sec) H2O_pw_b.inp -1.9046706475 OK ( 3.16 sec) 4H2O-disk.inp -301.75610704463548 OK ( 8.11 sec) 4H2O-mix-disk-ram.inp -301.75610704463497 OK ( 8.51 sec) 4H2O-mix-disk-ram-on-the-fly.inp -301.75610704463509 OK ( 19.76 sec) H2O-hfx-emd.inp -0.168759280408E+02 OK ( 16.98 sec) H2O-hfx-emd-restart.inp -0.168759280409E+02 OK ( 12.09 sec) H2O-hfx-emd-ngs.inp -0.154149025813E+02 OK ( 11.79 sec) H2O-hfx-atprop.inp -16.95511512921457 OK ( 2.54 sec) H2O-hfx-ls-emd.inp -0.168398027926E+02 OK ( 11.87 sec) H2O-hfx-ls-rtp.inp -16.83980778496802 OK ( 5.52 sec) H2O-hfx-ls-rtp-bch.inp -16.83980778496802 OK ( 5.63 sec) H2O-hfx-ls-emd-bch.inp -0.168398023991E+02 OK ( 10.83 sec) H2O-hfx-ls-emd-ngs.inp -0.167496522883E+02 OK ( 13.54 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-03-06_20-31-19/tests/QS/regtest-hfx (49 of 261) done in 173.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-03-06_20-31-19/tests/Fist/regtest-opt (70 of 261) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-03-06_20-31-19/tests/QS/regtest-admm-qps CH4-ADMMS-stress-tensor-analytical.inp -7.51798083295860 OK ( 12.03 sec) CH4-ADMMS-stress-tensor-numerical.inp -7.51798083158593 OK ( 34.91 sec) H2O-ADMMP-OPTX.inp -16.85527517093383 OK ( 3.03 sec) H2O-ADMMS.inp -16.85334183947308 OK ( 4.12 sec) H2O-ADMMQ_debug_forces.inp -16.86300163905324 OK ( 30.75 sec) O2-triplett-ADMMP-debug_forces.inp -28.66538183257208 OK ( 40.21 sec) O2-triplett-ADMMS.inp -31.21968910732391 OK ( 7.95 sec) H2O-ADMMS-OPTX.inp -16.85655784132828 OK ( 3.43 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-03-06_20-31-19/tests/QS/regtest-admm-qps (55 of 261) done in 142.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-03-06_20-31-19/tests/QS/regtest-hfx-block (71 of 261) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-03-06_20-31-19/tests/QS/regtest-kp-2 Ar_1.inp - OK ( 46.18 sec) Ar_2.inp -1055.79170847235127 OK ( 2.94 sec) Ar_3.inp -1055.30526447111288 OK ( 3.27 sec) Al_1_4.inp -8.27931596571904 OK ( 32.55 sec) H_sym.inp - OK ( 1.59 sec) cc1.inp -45.64761389790375 OK ( 35.63 sec) cc2.inp -46.03625569798425 OK ( 38.29 sec) C_bs.inp -11.26359819446582 OK ( 3.67 sec) C_band1.inp -45.08915810850814 OK ( 13.27 sec) C_band2.inp -45.08915810850812 OK ( 11.93 sec) C_band3.inp -45.08903830921183 OK ( 18.57 sec) ccn1.inp 12.8455 OK ( 11.11 sec) ccn2.inp 12.8456 OK ( 16.80 sec) ccn3.inp 3.7586 OK ( 6.46 sec) ccn4.inp 3.7586 OK ( 8.75 sec) cc2_lri.inp -55.63725191092185 OK ( 20.89 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-03-06_20-31-19/tests/QS/regtest-kp-2 (35 of 261) done in 282.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-03-06_20-31-19/tests/QS/regtest-ls-rtp (72 of 261) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-03-06_20-31-19/tests/Pimd/regtest-2 water-micro-helium.inp 1.0713489620190629E-003 OK ( 48.91 sec) water-micro-helium-therminit.inp 1.0713749938279322E-003 OK ( 47.94 sec) w512_pint_nose.inp 9.5780711530210318 OK ( 2.94 sec) w512_pint_gle.inp -3.5646497002020356 OK ( 3.91 sec) w512_pint_pile.inp 3.1079980573535639 OK ( 6.67 sec) w512_pint_piglet.inp 218.99114652708653 OK ( 36.72 sec) w512_pint_qtb_fp0.inp 3.1097152626527906 OK ( 6.84 sec) w512_pint_qtb_fp1.inp 3.1102704018035556 OK ( 6.84 sec) w512_pint_qtb_fp1-1.restart 3.1548759203861536 OK ( 7.67 sec) centroid_velocity_init.inp 0.32999751991202309 OK ( 0.58 sec) he32_density.inp -2.1415575929544179E-005 OK ( 6.96 sec) he32_only_worm.inp 3.2848032583585626E-004 OK ( 30.02 sec) he32_only_worm_restart.inp 3.1056893819001905E-004 OK ( 12.05 sec) water-in-helium-worm.inp -4.2435303435776743E-004 OK ( 28.06 sec) water-in-helium-striding.inp 9.2149634888323700E-002 OK ( 28.69 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-03-06_20-31-19/tests/Pimd/regtest-2 (33 of 261) done in 303.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-03-06_20-31-19/tests/QMMM/SE/regtest-force-mixing (73 of 261) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-03-06_20-31-19/tests/DFTB/regtest-scc-2 base1.inp -4.08611632954554 OK ( 0.76 sec) base2.inp -4.08611630192434 OK ( 3.92 sec) base3.inp -4.08519715577319 OK ( 8.03 sec) str1.inp -4.08612900850098 OK ( 7.42 sec) str2.inp -32.67544573650540 OK ( 44.38 sec) str3.inp -4.08521550626912 OK ( 43.20 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-03-06_20-31-19/tests/DFTB/regtest-scc-2 (62 of 261) done in 112.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-03-06_20-31-19/tests/QS/regtest-xc (74 of 261) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-03-06_20-31-19/tests/QS/regtest-ps-implicit-2-1 H2O_periodic.inp -17.23756105672481 OK ( 29.68 sec) H2plus2_implicit_md.inp -0.480570779548552 OK ( 19.82 sec) Hplus_dbl_cstr_md.inp -0.240556884153796 OK ( 10.66 sec) H2O_dbl_cstr_otcg.inp -17.21985837788871 OK ( 12.29 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-03-06_20-31-19/tests/QS/regtest-ps-implicit-2-1 (67 of 261) done in 76.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-03-06_20-31-19/tests/QS/regtest-hfx-wfn-fitting (75 of 261) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-03-06_20-31-19/tests/QS/regtest-slab hbn3_1h2o_ff.inp 7.74580826 OK ( 29.24 sec) hbn3_1h2o_ff_pyz.inp 29.69556150 OK ( 27.27 sec) hbn3_1h2o_dipcor_ff.inp 13.98211673 OK ( 29.09 sec) hbn3_1h2o_dipcor_ff_pyz.inp 31.14758046 OK ( 30.76 sec) hbn3_1h2o_ff_pyz_2dps.inp 29.86482812 OK ( 26.71 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-03-06_20-31-19/tests/QS/regtest-slab (59 of 261) done in 147.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-03-06_20-31-19/tests/QS/regtest-tddfpt (76 of 261) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-03-06_20-31-19/tests/QS/regtest-gpw-3 H+.inp 0.01842623370790 OK ( 0.56 sec) H+.TI.inp 0.01842623370778 OK ( 0.59 sec) He2H-.inp -0.64219584509867 OK ( 0.53 sec) H+-bloechl.inp 0.01842328533413 OK ( 0.34 sec) He2H-bloechl-md.inp -0.53855807719351 OK ( 0.80 sec) He2H-bloechl.inp -0.33998448719728 OK ( 0.48 sec) H2O-bloechl.inp -17.15579833529076 OK ( 2.56 sec) H2O-bloechl-Spl.inp -17.15578542650814 OK ( 2.60 sec) H2O-bloechl-restraint.inp -17.14839328267351 OK ( 3.00 sec) CN.inp 0.751382 OK ( 0.55 sec) rsgrid-dist-1.inp -1.71460241033641 OK ( 3.16 sec) 2H2O_bsse.inp -0.000221 OK ( 1.44 sec) 2H2O_bsse_r.inp -0.000221 OK ( 1.02 sec) 3H2O_bsse.inp -1.271011 OK ( 2.80 sec) 3H2O_bsse_multi_LIST.inp -1.271011 OK ( 2.49 sec) OH-H2O-bsse.inp -0.112213 OK ( 6.35 sec) H2O-langevin-1.inp -17.14549194468277 OK ( 1.07 sec) H2O-langevin-2.inp -17.14566019286754 OK ( 0.77 sec) H2O-ref-1.inp -17.14023455320291 OK ( 1.53 sec) H2O-ref-2.inp -17.14023455845744 OK ( 0.82 sec) H2O-ata.inp -17.14619644944921 OK ( 0.89 sec) CN-lowdin.inp 1.000000 OK ( 0.62 sec) H-ROKS.inp -0.47437344093798 OK ( 0.83 sec) N-ROKS.inp -9.72861898224379 OK ( 1.16 sec) O2-ROKS.inp -31.86289250218327 OK ( 3.25 sec) H+solv1.inp -0.10460403923654 OK ( 1.78 sec) H2O-solv.inp -14.76967241543179 OK ( 2.37 sec) H2O-solv2.inp -14.76967241543178 OK ( 2.35 sec) H2O-xc_none.inp -13.34544293762801 OK ( 1.51 sec) dynamics.inp -15.53408184315849 OK ( 0.46 sec) CH3OH.inp - OK ( 0.64 sec) rsgrid-dist-2.inp -17.15330028606849 OK ( 2.54 sec) rsgrid-dist-3.inp -16.47649111001163 OK ( 2.40 sec) dynamics-2.inp -17.19699427513589 OK ( 1.98 sec) ghost_overlap.inp -17.10554013359476 OK ( 1.57 sec) ghost_overlap_vdw.inp -17.10561530430216 OK ( 1.54 sec) NO2-mulliken.inp 1.000000 OK ( 2.90 sec) NO2-lowdin.inp 1.000000 OK ( 3.12 sec) O2-UKS-GPW-relax_multip.inp -31.86509210053485 OK ( 0.93 sec) H2O-UKS-GPW-relax_multip.inp -17.15478069242787 OK ( 6.32 sec) O2-UKS-OTdiag-relax_multip.inp -31.86509209577838 OK ( 14.43 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-03-06_20-31-19/tests/QS/regtest-gpw-3 (64 of 261) done in 112.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-03-06_20-31-19/tests/QS/regtest-tddfpt-stda (77 of 261) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-03-06_20-31-19/tests/Pimd/regtest-1 h2o_pint_fist_nose.inp 1.0721132870718077E-002 OK ( 0.19 sec) h2o_pint_fist_nose_restart.inp 1.0723685835629502E-002 OK ( 0.28 sec) h2o_pint_qs_nve.inp -17.137404051037073 OK ( 11.87 sec) h2o_pint_qs_nose.inp -17.129537082566614 OK ( 11.50 sec) h2o_pint_qs_nose_restart.inp -17.129536882619874 OK ( 12.16 sec) h2o_pint_exact_harm.inp 2.8542777100474962E-003 OK ( 0.26 sec) h2o_pint_rpmd.inp 1.1503487725277858E-002 OK ( 0.19 sec) h2o_pint_constraints_nose.inp 9.7527488124538198E-003 OK ( 0.17 sec) h2o_pint_constraints_exact.inp 2.8127812079331740E-003 OK ( 0.17 sec) he32_only.inp -2.1415575929544179E-005 OK ( 55.81 sec) he32_only_restart.inp -1.4377236656991926E-005 OK ( 53.95 sec) water-in-helium.inp 1.0717546824070656E-003 OK ( 54.87 sec) water-in-helium-restart.inp 1.0716120146125447E-003 OK ( 52.60 sec) water-in-helium-lastforce.inp 1.0708166830830544E-003 OK ( 51.08 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-03-06_20-31-19/tests/Pimd/regtest-1 (32 of 261) done in 344.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-03-06_20-31-19/tests/QS/regtest-libxc (78 of 261) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-03-06_20-31-19/tests/QS/regtest-gpw-1 Ar.inp -21.04944231395037 OK ( 0.69 sec) NO2_lsd.inp -41.80953286582679 OK ( 2.49 sec) Ar-2.inp -21.04944231395037 OK ( 0.67 sec) Ar-3.inp -21.04610871679217 OK ( 0.47 sec) H2O_tddfpt.inp - OK ( 3.42 sec) H2O-tddfpt-saop.inp -17.25120086999109 OK ( 7.88 sec) Ar-4.inp -21.02354170107168 OK ( 1.36 sec) Ar-5.inp -20.99356122927983 OK ( 0.66 sec) pyridine.inp -57.88808976772959 OK ( 1.69 sec) Ar-12.inp -20.98454527375588 OK ( 0.25 sec) Ar-6.inp -63.10192148105104 OK ( 0.46 sec) Ar-7.inp -63.10192148105123 OK ( 0.53 sec) Ar-8.inp -63.10192148105124 OK ( 0.50 sec) Ar-9.inp -63.29915444324044 OK ( 0.86 sec) Ar-10.inp -63.29916456439262 OK ( 0.75 sec) Ar-11.inp -63.29916456439263 OK ( 0.72 sec) Ar-13.inp -21.19887770475324 OK ( 2.02 sec) K2.inp -0.37652979317666 OK ( 1.42 sec) H2.inp -1.06345574964566 OK ( 0.31 sec) H2O-geoopt.inp -17.15265559026889 OK ( 1.69 sec) H2O-fixed.inp -17.15247383327695 OK ( 1.58 sec) h2o_dip_berry.inp 2.91646301 OK ( 0.59 sec) h2o_dip_iso.inp 2.88539751 OK ( 0.49 sec) H2-inpp.inp - OK ( 0.49 sec) vdW_PP_GRIMME.inp -0.00291071418172 OK ( 0.55 sec) core_pp_1.inp -17.06757316686468 OK ( 0.35 sec) core_pp_2.inp -16.52445511182569 OK ( 0.45 sec) vdW_PP_GRIMME_p1.inp -0.00136518419307 OK ( 0.12 sec) vdW_PP_GRIMME_p2.inp -0.03685997321302 OK ( 0.55 sec) Ar-fine-1.inp -21.10344502369165 OK ( 0.41 sec) H2O-none.inp -17.64549062000246 OK ( 0.23 sec) H2O-noheader.inp -17.64549062000246 OK ( 0.34 sec) h4.t1.inp -2.09271001057910 OK ( 0.42 sec) h4.t2.inp -1.16908577343932 OK ( 0.52 sec) h4.t3.inp -2.02728809228925 OK ( 0.56 sec) h4.t4.inp 2.20545334174381 OK ( 0.55 sec) h4.t5.inp -2.09271001057910 OK ( 0.46 sec) h2.t1.inp -1.13667556232086 OK ( 5.10 sec) h2.t2.inp -1.13667556232085 OK ( 5.12 sec) Li2-0-SCF-PBE.inp -3.49794779473646 OK ( 22.18 sec) Li2-1-nSCF-EV.inp -3.56444711606754 OK ( 0.82 sec) Li2-2-nSCF-EV93.inp -3.88884912686047 OK ( 0.83 sec) Li2-3-nSCF-EV93.inp 0.054496680776 OK ( 0.83 sec) Li2-4-nSCF-EV93.inp -0.128993904859 OK ( 0.79 sec) Ne_debug.inp -34.33457110264368 OK ( 3.05 sec) ghost_md.inp 0.00000000000000 OK ( 2.01 sec) hf.inp -19.51410572380765 OK ( 0.25 sec) He_PBE.inp -1.14398524502662 OK ( 0.94 sec) h2q.inp -0.76162210587786 OK ( 0.17 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-03-06_20-31-19/tests/QS/regtest-gpw-1 (66 of 261) done in 109.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-03-06_20-31-19/tests/QS/regtest-ps-implicit-2-2 (79 of 261) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-03-06_20-31-19/tests/ATOM/regtest-pseudo C-HF-q4.inp 7.4541228020 OK ( 19.10 sec) C-HF-q4-semi.inp 7.4532330338 OK ( 16.09 sec) C-rsPBE-q4-semi.inp 7.3738759884 OK ( 17.60 sec) C-rsPBE-q4-num.inp 7.3738759830 OK ( 4.88 sec) C-rsPBE-q4-num-herm.inp 7.3738759268 OK ( 4.12 sec) H-B3LYP-q1.inp 2.5428633061 OK ( 18.10 sec) O-B97-q6.inp 30.4819187730 OK ( 19.31 sec) O-PBE0-q6.inp 2038.8603316962 OK ( 13.83 sec) O_KG.inp 0.9385716530E-01 OK ( 0.09 sec) C_nlcc_1.inp -6.841350380260 OK ( 0.11 sec) C_nlcc_2.inp -6.886838336582 OK ( 0.44 sec) C_nlcc_3.inp 21.5218938584 OK ( 8.38 sec) C_nlcc_4.inp 1463.2580450865 OK ( 26.36 sec) upf1.inp -5.352864657647 OK ( 0.99 sec) upf2.inp -5.363886120382 OK ( 1.21 sec) ecp1.inp -5.362932801635 OK ( 0.11 sec) ecp2.inp -5.362932801635 OK ( 0.11 sec) ecp3.inp -14.882766372377 OK ( 0.11 sec) C_basis1.inp -37.747721651890 OK ( 0.27 sec) C_basis2.inp -37.728835366125 OK ( 0.06 sec) C_basis3.inp -13.923782735900 OK ( 0.30 sec) C_grb.inp -5.360945665362 OK ( 0.68 sec) C_grb2.inp -5.360945665362 OK ( 0.74 sec) Li_NLCC.inp 0.5527955347 OK ( 2.53 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-03-06_20-31-19/tests/ATOM/regtest-pseudo (60 of 261) done in 171.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-03-06_20-31-19/tests/QMMM/QS/regtest-1 (80 of 261) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-03-06_20-31-19/tests/QS/regtest-rtp-3 wfn_mix_0.inp -17.19408422718475 OK ( 4.44 sec) wfn_mix_1.inp -16.04727317022456 OK ( 2.00 sec) wfn_mix_2.inp -17.19408422718476 OK ( 9.16 sec) wfn_mix_loc-0.inp -17.18852591875699 OK ( 6.56 sec) wfn_mix_loc-1.inp -16.86459883778883 OK ( 3.49 sec) wfn_mix_loc_mark-0.inp -17.18852591875700 OK ( 6.73 sec) wfn_mix_loc_mark-1.inp -16.75084004876697 OK ( 2.55 sec) H2O_excit_emd.inp -0.166780672968E+02 OK ( 7.09 sec) H2O-delta-01.inp -16.81088193411482 OK ( 16.78 sec) H2O-delta-02.inp -17.17819891050897 OK ( 7.79 sec) H2O-delta-03.inp -16.81088185881684 OK ( 16.10 sec) H2O-delta-04.inp -17.17819854564583 OK ( 7.79 sec) H2O_rtp_dbcsr_gemm.inp -0.171661642587E+02 OK ( 7.26 sec) H2O_added_mos_emd.inp -17.16616425765394 OK ( 4.54 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-03-06_20-31-19/tests/QS/regtest-rtp-3 (68 of 261) done in 112.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-03-06_20-31-19/tests/QS/regtest-gpw-6-2 (81 of 261) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-03-06_20-31-19/tests/QS/regtest-ot C2H4-init.inp -12.67942273926146 OK ( 0.43 sec) C2H4.inp -13.40449179131766 OK ( 2.43 sec) He2_ddapc_constraint.inp -5.12409717641096 OK ( 2.55 sec) He2_ddapc_constraint-2.inp -45.93912894362833 OK ( 2.92 sec) He2_ddapc_constraint-3.inp -6.83736408112776 OK ( 3.59 sec) He2_none.inp -5.14307655580264 OK ( 1.44 sec) He2_none_full_all.inp -5.14633419449023 OK ( 3.40 sec) He2_none_full_single.inp -5.14635296460523 OK ( 2.80 sec) He2_none_full_inverse.inp -5.14635321508542 OK ( 3.40 sec) He2_lumos.inp - OK ( 7.28 sec) H2O-geo-ot-evals.inp -16.79779859561371 OK ( 1.12 sec) H2O-geo-ot-mols.inp -33.56384349082628 OK ( 2.29 sec) H2O-geo-ot-pdos.inp -17.11010057083326 OK ( 4.12 sec) H2O-geo-pdos.inp -17.11090886162148 OK ( 3.76 sec) H2O-geo-pdos_comp.inp -17.11090886166299 OK ( 5.06 sec) H2O-geo-ot-pdos-lumo-comp.inp -17.11010057083334 OK ( 6.26 sec) H2O-geo-pdos_comp_list.inp -17.11090886166300 OK ( 5.71 sec) H2O-geo-ot-lumo-all.inp -17.08951226957491 OK ( 3.90 sec) sic_ddapc_rt.inp -13.49756236388346 OK ( 1.61 sec) He2_ddapc_constraint-4.inp -5.11306984458369 OK ( 2.81 sec) H2-BECKE-MD.inp -1.22343353229861 OK ( 16.25 sec) H2-diffBECKE-ET_coupling.inp -1.242579463115974 OK ( 8.40 sec) sic_energy.inp -16.68885651353138 OK ( 0.68 sec) C2H4-elf.inp -13.40989428421631 OK ( 1.80 sec) He_a_xyz.inp -2.79892971636483 OK ( 0.23 sec) He_a_xz.inp -2.79892418663802 OK ( 0.29 sec) He_a_yz.inp -2.79892418663802 OK ( 0.21 sec) He_a_xy.inp -2.79892418663802 OK ( 0.27 sec) He_a_x.inp -2.79892988624923 OK ( 0.27 sec) He_a_y.inp -2.79892988624923 OK ( 0.29 sec) He_a_z.inp -2.79892988624923 OK ( 0.31 sec) H2O-geo-dos-1.inp -17.11090886164504 OK ( 3.39 sec) H2O-geo-dos-2.inp -17.11090886164500 OK ( 3.55 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-03-06_20-31-19/tests/QS/regtest-ot (65 of 261) done in 123.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-03-06_20-31-19/tests/Fist/regtest-12 (82 of 261) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-03-06_20-31-19/tests/QS/regtest-dft-vdw-corr-3 argon05.inp -85.02754472903332 OK ( 6.78 sec) argon06.inp -85.18920856558570 OK ( 3.52 sec) argon07.inp -85.02497817794138 OK ( 9.87 sec) argon08.inp -85.02306261372671 OK ( 10.26 sec) argon09.inp -85.02787775598838 OK ( 5.17 sec) argon10.inp -85.02786470427139 OK ( 4.95 sec) argon11.inp -84.67837136855292 OK ( 9.35 sec) argon12.inp -84.67843111945426 OK ( 12.92 sec) argon13.inp -84.81673425600768 OK ( 6.26 sec) argon14.inp -84.69943317947229 OK ( 3.31 sec) argon-beef.inp -42.46387625350557 OK ( 13.32 sec) dftd3bj_t1.inp -0.00355123783846 OK ( 0.46 sec) dftd3bj_t2.inp -0.05897356220363 OK ( 2.36 sec) dftd3bj_t3.inp -0.00112424003807 OK ( 6.89 sec) dftd3bj_t4.inp -84.2983390350 OK ( 4.89 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-03-06_20-31-19/tests/QS/regtest-dft-vdw-corr-3 (69 of 261) done in 111.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-03-06_20-31-19/tests/QS/regtest-lvlshift (83 of 261) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-03-06_20-31-19/tests/DFTB/regtest-scc ch2o-1.inp -5.76250962732555 OK ( 0.26 sec) ch2o-2.inp -5.75087368892707 OK ( 0.14 sec) ch2o-3.inp -5.75463060809440 OK ( 0.40 sec) H+.inp 0.23499952945092 OK ( 0.71 sec) ch2o-4.inp -5.75087369849491 OK ( 0.38 sec) ch2o-5.inp -5.75463063389098 OK ( 1.15 sec) ch2o.inp -5.75087391751536 OK ( 0.12 sec) ch2o-r.inp -5.75087391754637 OK ( 0.10 sec) ch2o-p.inp -5.75087391754637 OK ( 0.11 sec) co.inp -5.04980895105760 OK ( 0.06 sec) h2o-1.inp -130.55701160134777 OK ( 3.47 sec) h2o-2.inp -130.54671457542989 OK ( 2.75 sec) h2o-3.inp -130.53135445145841 OK ( 2.75 sec) h2o-4.inp -130.55701202522681 OK ( 3.64 sec) h2o.inp -130.41378131485675 OK ( 1.28 sec) h2o_hb_corr.inp -12.22019537999129 OK ( 1.80 sec) ch2o-ot1.inp -5.75817760657271 OK ( 0.21 sec) ch2o-ot2.inp -5.60300975790436 OK ( 0.18 sec) ch2o-ot3.inp -5.74238713882779 OK ( 0.21 sec) ch2o-ot4.inp -5.71482283252281 OK ( 0.18 sec) ch2o-ot6.inp -5.72519022607779 OK ( 0.15 sec) h2o-5.inp -130.55701160134777 OK ( 3.83 sec) test-lsd.inp -5.75878702495213 OK ( 0.70 sec) fa_atprop.inp -5.75463073188987 OK ( 0.26 sec) fa2_atprop.inp -5.75087391754637 OK ( 0.09 sec) h2o_atprop.inp -130.55609411129313 OK ( 10.63 sec) h2o_md.inp -130.43511524968483 OK ( 6.48 sec) h2o_emd.inp -4.06522754234820 OK ( 2.37 sec) h2o_rtp.inp -4.06552855730937 OK ( 0.92 sec) c2h2_emd_mix.inp -3.91584441338061 OK ( 2.63 sec) h2o_hb_corr_1.inp -12.22019537999129 OK ( 1.99 sec) h2o_hb_corr_2.inp -12.22963138587384 OK ( 1.85 sec) h2o_disp1.inp -130.41378131485675 OK ( 1.83 sec) h2o_disp2.inp -130.75835613183949 OK ( 2.06 sec) h2o_disp3.inp -130.76542984866686 OK ( 9.12 sec) h2o-6.inp -131.25337252595827 OK ( 9.22 sec) h2o-7.inp -131.26536755467666 OK ( 11.04 sec) h2o-atprop1.inp -130.77763634728402 OK ( 11.99 sec) h2o-atprop2.inp -131.68099550861820 OK ( 12.41 sec) h2o-atprop3.inp -131.33465894123015 OK ( 7.77 sec) c_kp1.inp -13.76936383448729 OK ( 11.00 sec) c_kp2.inp -13.76786043591554 OK ( 9.67 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-03-06_20-31-19/tests/DFTB/regtest-scc (61 of 261) done in 163.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-03-06_20-31-19/tests/QS/regtest-plus_u (84 of 261) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-03-06_20-31-19/tests/Fist/regtest-opt geo_opt_bfgs.inp -35.282422070543682 OK ( 0.52 sec) geo_opt_cg_2pnt.inp -35.282422123859781 OK ( 0.47 sec) geo_opt_cg_fit.inp -35.282422125839986 OK ( 1.03 sec) geo_opt_cg_gold.inp -35.282422125930857 OK ( 0.93 sec) geo_opt_lbfgs.inp -35.282422125160920 OK ( 0.32 sec) cell_opt_direct_bfgs.inp -35.644084205321505 OK ( 0.77 sec) cell_opt_direct_cg_2pnt.inp -35.644084205340803 OK ( 1.08 sec) cell_opt_direct_cg_gold.inp -35.644084195146895 OK ( 3.02 sec) cell_opt_direct_lbfgs.inp -35.644084204218224 OK ( 0.54 sec) cell_opt_bfgs_geo_opt_bfgs.inp -35.644084174653671 OK ( 2.79 sec) cell_opt_bfgs_geo_opt_lbfgs.inp -35.644084151138010 OK ( 1.81 sec) cell_opt_cg_2pnt_geo_opt_cg_2pnt.inp -35.644084203938071 OK ( 4.38 sec) cell_opt_cg_2pnt_geo_opt_lbfgs.inp -35.644084203196954 OK ( 3.43 sec) cell_opt_lbfgs_geo_opt_lbfgs.inp -35.644084200681284 OK ( 1.14 sec) cs_geo_opt_bfgs.inp -34.165775691655007 OK ( 0.60 sec) cs_geo_opt_cg_2pnt.inp -34.165775860242050 OK ( 0.74 sec) cs_geo_opt_cg_fit.inp -34.165775838192381 OK ( 1.65 sec) cs_geo_opt_cg_gold.inp -34.165775835825727 OK ( 1.52 sec) cs_geo_opt_lbfgs.inp -34.165775670048333 OK ( 0.27 sec) cs_cell_opt_direct_bfgs.inp -34.187395867233448 OK ( 0.78 sec) cs_cell_opt_direct_cg_2pnt.inp -34.187395869048977 OK ( 0.81 sec) cs_cell_opt_direct_cg_gold.inp -34.187395869390080 OK ( 3.46 sec) cs_cell_opt_direct_lbfgs.inp -34.187395866212171 OK ( 0.48 sec) cs_cell_opt_bfgs_geo_opt_bfgs.inp -34.187394923767911 OK ( 2.21 sec) cs_cell_opt_bfgs_geo_opt_lbfgs.inp -34.187395318083681 OK ( 1.36 sec) cs_cell_opt_cg_2pnt_geo_opt_cg_2pnt.inp -34.187395859436911 OK ( 2.55 sec) cs_cell_opt_cg_2pnt_geo_opt_lbfgs.inp -34.187395865574643 OK ( 1.98 sec) cs_cell_opt_lbfgs_geo_opt_lbfgs.inp -34.187395772803256 OK ( 1.10 sec) mc_cs_geo_opt_lbfgs.inp -136.663104867266014 OK ( 0.70 sec) cell_sym_cubic.inp -129.122479141419717 OK ( 3.05 sec) cell_sym_hexagonal.inp -129.052065327979932 OK ( 3.02 sec) cell_sym_monoclinic.inp -129.286370318265512 OK ( 3.38 sec) cell_sym_monoclinic_gamma_ab.inp -129.236926702774980 OK ( 3.31 sec) cell_sym_none.inp -129.286370402967066 OK ( 3.66 sec) cell_sym_orthorhombic.inp -129.286369452470240 OK ( 3.13 sec) cell_sym_rhombohedral.inp -129.034371050822301 OK ( 2.77 sec) cell_sym_tetragonal_ab.inp -129.236924493885624 OK ( 3.17 sec) cell_sym_tetragonal_ac.inp -129.221950278987322 OK ( 2.87 sec) cell_sym_tetragonal_bc.inp -129.123186086825342 OK ( 2.84 sec) cell_sym_tetragonal.inp -129.236924490314550 OK ( 2.96 sec) cell_sym_triclinic.inp -129.286370339175420 OK ( 3.85 sec) cell_opt_constraint_none.inp -1210.562919202613330 OK ( 1.80 sec) cell_opt_constraint_xy.inp -1210.460826328242320 OK ( 1.66 sec) cell_opt_constraint_z.inp -1210.524637046917405 OK ( 1.92 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-03-06_20-31-19/tests/Fist/regtest-opt (70 of 261) done in 113.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-03-06_20-31-19/tests/QS/regtest-ps-implicit-1-3 (85 of 261) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-03-06_20-31-19/tests/QS/regtest-tddfpt H2O_tddfpt-s-1.inp 0.602948E+00 OK ( 1.08 sec) H2O_tddfpt-t-1.inp 0.304878E+00 OK ( 1.12 sec) NO_tddfpt-s-1.inp 0.348494E+00 OK ( 5.44 sec) NO_tddfpt-t-1.inp 0.359779E+00 OK ( 5.26 sec) H2O_tddfpt-s-2.inp 0.543390E+00 OK ( 1.39 sec) H2O_tddfpt-t-2.inp 0.548605E+00 OK ( 1.76 sec) NO_tddfpt-t-2.inp 0.358683E+00 OK ( 6.40 sec) H2O_tddfpt-s-3.inp 0.543390E+00 OK ( 1.36 sec) H2O_tddfpt-t-3.inp 0.579030E+00 OK ( 1.62 sec) NO_tddfpt-s-3.inp 0.350929E+00 OK ( 3.87 sec) NO_tddfpt-t-3.inp 0.358683E+00 OK ( 6.60 sec) H2O_tddfpt_NTO.inp 0.551476E+00 OK ( 2.59 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-03-06_20-31-19/tests/QS/regtest-tddfpt (76 of 261) done in 47.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-03-06_20-31-19/tests/QS/regtest-admm-4 (86 of 261) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-03-06_20-31-19/tests/QS/regtest-kp-1 c_1.inp -45.10384660417699 OK ( 12.40 sec) c_2.inp -45.68042106170503 OK ( 23.85 sec) c_3.inp -45.66762356227650 OK ( 14.63 sec) c_4.inp -45.66762356227649 OK ( 13.90 sec) c_5.inp -46.02680478899988 OK ( 8.46 sec) c_6.inp -45.65758013574224 OK ( 8.69 sec) c_gapw.inp -302.06260708591520 OK ( 18.22 sec) c_gapwxc.inp -45.66746891470724 OK ( 17.62 sec) cn_1.inp -49.27303752713161 OK ( 20.50 sec) c_dos.inp -45.65699752126600 OK ( 66.99 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-03-06_20-31-19/tests/QS/regtest-kp-1 (57 of 261) done in 212.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-03-06_20-31-19/tests/ATOM/regtest-1 (87 of 261) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-03-06_20-31-19/tests/QS/regtest-hfx-block H2-block-01.inp -5.92585104418980 OK ( 15.83 sec) H2-block-02.inp -5.92585104418979 OK ( 16.53 sec) H2-block-03.inp -5.92585104418980 OK ( 14.97 sec) H2-block-04.inp -5.92585104418980 OK ( 16.97 sec) H2-block-05.inp -6.05772455352326 OK ( 4.60 sec) H2-block-06.inp -5.79943194410651 OK ( 33.60 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-03-06_20-31-19/tests/QS/regtest-hfx-block (71 of 261) done in 107.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-03-06_20-31-19/tests/QS/regtest-gw-ic-model (88 of 261) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-03-06_20-31-19/tests/QS/regtest-ls-rtp H2O-ls-emd.inp -17.08906866055966 OK ( 4.18 sec) H2O-ls-emd-ewindow.inp 0.05293807927568 OK ( 3.20 sec) H2O-ls-emd-ngs.inp -17.02550719537808 OK ( 1.67 sec) H2O-ls-rtp-bch.inp -17.08907706662019 OK ( 2.22 sec) H2O-ls-rtp.inp -17.08907732641316 OK ( 2.79 sec) H2O-ls-rtp-scf-restart.inp -17.08907732641316 OK ( 0.85 sec) H2O-ls-emd-scf-restart.inp -17.08906866055966 OK ( 1.21 sec) H2O-ls-emd-mcweeny.inp -17.08906866055977 OK ( 3.61 sec) H2O-ls-emd-mcweeny-rt-restart.inp -17.08905987336610 OK ( 1.23 sec) emd-KG.inp -18.11820168769541 OK ( 2.41 sec) H2plus-ls-rtp.inp -0.52809706445685 OK ( 2.05 sec) H2plus-ls-rtp2.inp -0.53624161700166 OK ( 2.06 sec) H2O-ls-emd-mixing.inp -17.08894042536571 OK ( 6.76 sec) Ar_mixed_aa_planar-rtp-osc-field.inp -21.07372556816874 OK ( 56.67 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-03-06_20-31-19/tests/QS/regtest-ls-rtp (72 of 261) done in 101.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-03-06_20-31-19/tests/QS/regtest-almo-md (89 of 261) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-03-06_20-31-19/tests/QS/regtest-gw-ic-model IC_no_wf_update.inp RUNTIME FAIL <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-03-06_20-31-19/tests/QS/regtest-gw-ic-model (88 of 261) done in 7.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-03-06_20-31-19/tests/QS/regtest-pao-1 (90 of 261) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-03-06_20-31-19/tests/QS/regtest-xc 1He_PBE.inp -2.892132544940 OK ( 0.02 sec) 1He_PBEsol.inp -2.857059742372 OK ( 0.04 sec) 1He_PBE0.inp -2.894541926125 OK ( 0.02 sec) 1He_PBEsol0.inp -2.870771313275 OK ( 0.02 sec) 3He_PBE.inp -1.898978064584 OK ( 0.02 sec) 3He_PBEsol.inp -1.865368393941 OK ( 0.02 sec) 3He_PBE0.inp -1.898189558770 OK ( 0.02 sec) 3He_PBEsol0.inp -1.874085008704 OK ( 0.02 sec) 1Ne_PBE.inp -128.831202892088 OK ( 0.02 sec) 1Ne_PBEsol.inp -128.492082107564 OK ( 0.02 sec) 1Ne_PBE0.inp -128.836041444428 OK ( 0.03 sec) 1Ne_PBEsol0.inp -128.596981446281 OK ( 0.03 sec) 1H2_PBE.inp -1.15888443195051 OK ( 13.38 sec) 3H2_PBE.inp -0.79527067237614 OK ( 24.01 sec) 1H2_PBEsol.inp -1.14060061541948 OK ( 15.15 sec) 3H2_PBEsol.inp -0.77570074529871 OK ( 23.93 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-03-06_20-31-19/tests/QS/regtest-xc (74 of 261) done in 86.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-03-06_20-31-19/tests/QS/regtest-ri-mp2 (91 of 261) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-03-06_20-31-19/tests/QS/regtest-tddfpt-stda CH2O_tddfpt_stda-s-1.inp 0.349917E+00 OK ( 5.73 sec) CH2Oplus_tddfpt_stda-lsd.inp 0.212156E+00 OK ( 15.14 sec) CH2O_tddfpt_stda-pbe-s.inp 0.125452E+00 OK ( 4.45 sec) CH2O_tddfpt_stda-xtb-s.inp 0.150483E+00 OK ( 0.28 sec) CH2O_stda-xtb-s.inp 0.256889E-01 OK ( 0.42 sec) H2O_tddfpt_stda-pbe-s.inp 0.599658E+00 OK ( 3.46 sec) H2Oplus_tddfpt_stda-pbe-lsd.inp 0.463329E+00 OK ( 6.87 sec) H2O_tddfpt_stda-pbe-t.inp 0.595565E+00 OK ( 3.22 sec) H2O_tddfpt_stda-pbe0-s.inp 0.637391E+00 OK ( 4.34 sec) H2O_tddfpt_stda-pbe0-t.inp 0.633489E+00 OK ( 4.59 sec) H2O_tddfpt_stda-s-1.inp 0.173064E+00 OK ( 0.89 sec) NO_tddfpt_stda-s-1.inp 0.375613E+00 OK ( 4.36 sec) water_xTB.inp 0.185374E+00 OK ( 9.02 sec) water_xTBi_NTO.inp 0.185374E+00 OK ( 10.36 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-03-06_20-31-19/tests/QS/regtest-tddfpt-stda (77 of 261) done in 83.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-03-06_20-31-19/tests/QS/regtest-almo-2 (92 of 261) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-03-06_20-31-19/tests/QS/regtest-ps-implicit-2-2 H2O_mixed_periodic_aa_planar.inp -17.23324626887050 OK ( 24.84 sec) H2O_mixed_periodic_planar.inp -17.23057683721702 OK ( 25.84 sec) H2O_spatial_rho_dep_dielec.inp -17.22446450192009 OK ( 15.56 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-03-06_20-31-19/tests/QS/regtest-ps-implicit-2-2 (79 of 261) done in 69.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-03-06_20-31-19/tests/QS/regtest-nonortho (93 of 261) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-03-06_20-31-19/tests/QMMM/SE/regtest-force-mixing Lysozyme_small_NVT.inp -0.663397284084E+03 OK ( 103.29 sec) tyrosine_NVT.inp -0.481716059883E+03 OK ( 22.11 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-03-06_20-31-19/tests/QMMM/SE/regtest-force-mixing (73 of 261) done in 128.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-03-06_20-31-19/tests/QS/regtest-gapw-4 (94 of 261) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-03-06_20-31-19/tests/QS/regtest-libxc H2O-hybrid-b3lyp_libxc_uks.inp -76.41035426581152 OK ( 5.34 sec) H2O_pbe_libxc_tddfpt-s.inp -17.23116251470411 OK ( 3.22 sec) H2O_lda_libxc_tddfpt-s.inp -17.13289833455465 OK ( 3.54 sec) H2O_pbe_libxc_tddfpt-t_uks.inp -17.23116251474723 OK ( 7.63 sec) H2O-hybrid-b3lyp_libxc.inp -76.41035426581149 OK ( 4.43 sec) H2O-hybrid-wb97mv-libxc.inp -76.39611446074740 OK ( 11.60 sec) H2O-hybrid-cam-lda0.inp -76.47215215214952 OK ( 3.68 sec) H2O_lda_libxc_tddfpt-t_uks.inp -17.13289833455855 OK ( 6.94 sec) H2O-tpssx_libxc.inp -33.88300963208439 OK ( 3.24 sec) diamond_br89_libxc_uks.inp -11.06630465114329 OK ( 27.82 sec) diamond_br89_libxc.inp -11.06581270880637 OK ( 18.06 sec) H2O-tpss_lsd.inp -34.34060245665843 OK ( 10.47 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-03-06_20-31-19/tests/QS/regtest-libxc (78 of 261) done in 114.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-03-06_20-31-19/tests/QMMM/SE/regtest (95 of 261) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-03-06_20-31-19/tests/QMMM/QS/regtest-1 Ar-qmmm.inp -5.23877205314738 OK ( 0.38 sec) H2O-qmmm-gauss-1.inp -16.70851092184274 OK ( 6.07 sec) H2O-qmmm-gauss-2.inp -16.86188849952112 OK ( 0.76 sec) H2O-qmmm-gauss-3.inp -16.83342020737274 OK ( 1.22 sec) H2O-qmmm-gauss-4.inp -16.8201504947 OK ( 1.95 sec) H2O-qmmm-gauss-5.inp -16.86188849952111 OK ( 0.87 sec) H2O-qmmm-gauss-6.inp -16.78375982393608 OK ( 0.83 sec) H2O-qmmm-gauss-7.inp -16.89896479548688 OK ( 0.76 sec) H2O-qmmm-gauss-8.inp -16.87501328403042 OK ( 0.74 sec) H2O-qmmm-gauss-9.inp -16.69361998788434 OK ( 0.64 sec) H2O-qmmm-gauss-10.inp -16.76034008277713 OK ( 0.59 sec) H2O-qmmm-gauss-11.inp -16.5977721447 OK ( 1.18 sec) H2O-qmmm-gauss-12.inp -16.85836829399436 OK ( 0.80 sec) H2O-qmmm-gauss-13.inp -16.67363982385215 OK ( 1.73 sec) H2O-qmmm-none-1.inp -16.8984814276 OK ( 1.38 sec) H2O-qmmm-gauss-14.inp -17.1808434448 OK ( 4.00 sec) H2O-qmmm-gauss-15.inp -17.1591059586 OK ( 0.73 sec) H2O-qmmm-gauss-16.inp -17.1808130385 OK ( 1.72 sec) H2O-qmmm-gauss-17.inp -17.1808263887 OK ( 1.58 sec) H2O-qmmm-gauss-18.inp -17.4328106395 OK ( 2.81 sec) H2O-qmmm-gauss-19.inp -17.4328106396 OK ( 2.81 sec) H2O-qmmm-none-force-mixing-1.inp -33.47241414136428 OK ( 16.36 sec) H2O-qmmm-gauss-force-mixing-1.inp -50.19552620357933 OK ( 25.22 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-03-06_20-31-19/tests/QMMM/QS/regtest-1 (80 of 261) done in 91.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-03-06_20-31-19/tests/Fist/regtest-7-2 (96 of 261) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-03-06_20-31-19/tests/Fist/regtest-12 water_3_dist_2.inp -0.146090953012E-03 OK ( 1.18 sec) water_3_dist_3.inp 0.125671951245E-02 OK ( 1.09 sec) water32_hbonds_3.inp -0.153983716098E-01 OK ( 0.18 sec) water32_hbonds_4.inp -0.306067373566E-01 OK ( 0.12 sec) water_massive.inp -0.643671130284E+01 OK ( 1.04 sec) water_3_dist_startC.inp -0.145189973903E-03 OK ( 1.47 sec) acn-3.inp - OK ( 1.03 sec) H2O-fixd-rest.inp 0.270339895452E-02 OK ( 0.15 sec) H2O-fixd-rest-2.inp 0.113616767819E-02 OK ( 0.15 sec) H2O-restraint_1.inp 0.302410439733E-02 OK ( 0.19 sec) H2O-restraint_2.inp 0.549027732099E-02 OK ( 0.14 sec) ethene_colv3.inp 0.444220660597E-02 OK ( 0.81 sec) nh3_4x6_fixd.inp -0.614486476805E+00 OK ( 0.48 sec) water_3_g3x3_fxd.inp -0.151680542408E-03 OK ( 0.70 sec) test_pair.inp -0.138093943980071 OK ( 0.07 sec) test_ub1.inp 3.217393655177664 OK ( 0.01 sec) test_ub2.inp 2.580760859555949 OK ( 0.01 sec) mfi.inp 0.433855168086E+00 OK ( 0.92 sec) water_3_dist_inter.inp 0.313590831335E-02 OK ( 1.17 sec) water_3_dist_inter2.inp -0.150416431078E-03 OK ( 1.12 sec) water_3_dist_mix.inp 0.237036295788E-02 OK ( 1.16 sec) H2O-constr_1_ext.inp -0.215250233164E-04 OK ( 0.16 sec) H2O-restraint_1_ext.inp 0.302410439733E-02 OK ( 0.16 sec) nh3_4x6_ext.inp -0.448911308961E+00 OK ( 0.49 sec) nh3_r4x6_ext.inp -0.448319509376E+00 OK ( 0.48 sec) water_3_g3x3_ext.inp 0.385661810330E-02 OK ( 1.14 sec) water_3_rg3x3_ext.inp 0.113447756830E-02 OK ( 1.19 sec) H2OFe-5_75-3.inp -0.468442186412E+01 OK ( 1.91 sec) H2OFe-5_75-4.inp -0.463709905128E+01 OK ( 2.08 sec) H2OFe-5_75-5.inp -0.463709905128E+01 OK ( 1.75 sec) H2OFe-5_75-6.inp -0.484120270229E+01 OK ( 1.89 sec) H2OFe-5_75-7.inp -0.506501402353E+01 OK ( 1.75 sec) water_3_dist_2_restr.inp 0.705966204145E-03 OK ( 1.25 sec) interface.inp -0.582242994901E+00 OK ( 0.12 sec) interface-2.inp - OK ( 0.08 sec) mfi_geo.inp 0.1229559807 OK ( 0.70 sec) mfi_geo2.inp 0.0119785072 OK ( 1.22 sec) mfi_geo3.inp 0.0000039863 OK ( 1.47 sec) nh3_fixd_x.inp -0.551955955308E+00 OK ( 0.78 sec) nh3_fixd_xy.inp -0.558215902527E+00 OK ( 0.77 sec) nh3_fixd_y.inp -0.546765909699E+00 OK ( 0.82 sec) nh3_fixd_z.inp -0.558873806830E+00 OK ( 0.90 sec) argon_opt_cell.inp -0.1961398264 OK ( 8.37 sec) argon_opt_cell_ks.inp -0.1951724734 OK ( 5.84 sec) argon_opt_cell_md.inp 0.1617110873 OK ( 1.18 sec) Si_tersoff.inp -4.9278652447 OK ( 2.76 sec) nptf_ortho.inp -0.168009364660E+01 OK ( 0.61 sec) nptf_ortho_screen.inp -0.168087079523E+01 OK ( 0.63 sec) bonded-1.inp 0.163326996014E-02 OK ( 0.14 sec) bonded-2.inp -0.321706670827E+00 OK ( 0.12 sec) ch4legendre.inp 0.000337730329915 OK ( 0.01 sec) bonded-3.inp 0.168535489010E-02 OK ( 0.12 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-03-06_20-31-19/tests/Fist/regtest-12 (82 of 261) done in 88.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-03-06_20-31-19/tests/QS/regtest-nmr-uks-1 (97 of 261) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-03-06_20-31-19/tests/QS/regtest-lvlshift c2h2-gpw-inverse.inp -12.47387109223785 OK ( 10.79 sec) c2h2-gpw-inverse.inp 0.261219 OK ( 10.53 sec) c2h2-gpw-off.inp -12.47387109223785 OK ( 10.47 sec) c2h2-gpw-off.inp 0.261219 OK ( 10.37 sec) c2h2-gpw-reduce.inp -12.47387109223785 OK ( 10.05 sec) c2h2-gpw-reduce.inp 0.261219 OK ( 9.85 sec) c2h2-gpw-restore.inp -12.47387109223785 OK ( 10.25 sec) c2h2-gpw-restore.inp 0.261219 OK ( 9.91 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-03-06_20-31-19/tests/QS/regtest-lvlshift (83 of 261) done in 88.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-03-06_20-31-19/tests/QS/regtest-hfx-periodic (98 of 261) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-03-06_20-31-19/tests/QS/regtest-ps-implicit-1-3 Ar_mixed_aa_planar.inp -21.07446802012313 OK ( 17.38 sec) Ar_mixed_planar.inp -21.07446762463886 OK ( 15.46 sec) Ar_mixed_aa_planar-ns_cell.inp -31.31642933739779 OK ( 2.30 sec) Ar_spatial_dep_dielec.inp -33.08869360711061 OK ( 10.63 sec) Ar_mixed_aa_planar-osc-field.inp -21.07446806132464 OK ( 33.90 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-03-06_20-31-19/tests/QS/regtest-ps-implicit-1-3 (85 of 261) done in 84.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-03-06_20-31-19/tests/QS/regtest-hybrid-4 (99 of 261) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-03-06_20-31-19/tests/QS/regtest-plus_u H2O-rks-diag.inp 0.00810388142587 OK ( 2.73 sec) H2O-rks-otcg.inp 0.00810424620944 OK ( 3.19 sec) H2O-uks-diag.inp 0.00708260976912 OK ( 2.64 sec) H2O-uks-otcg.inp 0.00708256744885 OK ( 4.34 sec) H2O-rks-diag-mulliken.inp 0.04016461164771 OK ( 2.67 sec) H2O-rks-otcg-mulliken.inp 0.04016161478501 OK ( 3.69 sec) H2O-uks-diag-mulliken.inp 0.04340477282839 OK ( 3.10 sec) H2O-uks-otcg-mulliken.inp 0.04340807276779 OK ( 4.08 sec) H2O-rks-diag-lowdin.inp 0.03063888608614 OK ( 1.22 sec) H2O-rks-otcg-lowdin.inp 0.03063889566775 OK ( 0.47 sec) H2O-uks-diag-lowdin.inp 0.03279091877857 OK ( 1.67 sec) H2O-uks-otcg-lowdin.inp 0.03279099850822 OK ( 1.74 sec) H2O-rks-u_ramping.inp 0.04016157905555 OK ( 7.25 sec) H2O-uks-u_ramping.inp 0.04016672562485 OK ( 11.88 sec) H2O-rks-u_ramping_reset.inp 0.04016030370189 OK ( 9.62 sec) H2O-uks-u_ramping_reset.inp 0.04016518519610 OK ( 15.69 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-03-06_20-31-19/tests/QS/regtest-plus_u (84 of 261) done in 87.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-03-06_20-31-19/tests/QS/regtest-gapw (100 of 261) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-03-06_20-31-19/tests/QS/regtest-admm-4 H2+-BLOCKED-PURIFY-BLOCKED.inp -0.49553675525971 OK ( 5.47 sec) 2H2O-BLOCKED-PURIFY-OFF.inp -34.07703448826017 OK ( 4.46 sec) 2H2O-BLOCKED-PURIFY-FULL.inp -34.07711205542261 OK ( 4.97 sec) 2H2O-BLOCKED-PURIFY-BLOCKED.inp -34.07703448826018 OK ( 4.74 sec) MD-1.inp -8.09070010111093 OK ( 19.56 sec) MD-2_OT.inp -8.08815690728746 OK ( 19.12 sec) MD-2_no_OT.inp -8.08817594713597 OK ( 19.25 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-03-06_20-31-19/tests/QS/regtest-admm-4 (86 of 261) done in 83.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-03-06_20-31-19/tests/QS/regtest-nmr-6 (101 of 261) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-03-06_20-31-19/tests/QS/regtest-hfx-wfn-fitting CH3-HSE06.inp -7.36850964071330 OK ( 14.86 sec) CH3-PBE0.inp -7.36936246287979 OK ( 9.22 sec) CH3-PBE0_TC.inp -7.35880126707156 OK ( 29.94 sec) CH4-HSE06.inp -8.07752172778856 OK ( 10.20 sec) CH4-HSE06_2.inp -8.07752172778859 OK ( 10.11 sec) CH4-HSE06_TC_2.inp -8.07752172778860 OK ( 18.52 sec) CH4-rsLDA.inp -8.07876568953369 OK ( 12.51 sec) CH4-PBE0.inp -8.07859057522828 OK ( 7.65 sec) CH4-PBE0_TC.inp -8.06493647354375 OK ( 17.79 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-03-06_20-31-19/tests/QS/regtest-hfx-wfn-fitting (75 of 261) done in 137.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-03-06_20-31-19/tests/QS/regtest-ot-1 (102 of 261) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-03-06_20-31-19/tests/ATOM/regtest-1 Ac.inp -24338.791030114004 OK ( 0.17 sec) Ag.inp -5315.691187428837 OK ( 0.43 sec) Al.inp -242.815232497779 OK ( 0.28 sec) Am.inp -30427.792798441711 OK ( 0.61 sec) Ar.inp -526.694446799817 OK ( 0.38 sec) As.inp -2260.822276847644 OK ( 0.46 sec) At.inp -21838.167125322620 OK ( 0.07 sec) Au.inp -19017.203789898114 OK ( 0.22 sec) Ba.inp -8135.267022793012 OK ( 0.12 sec) Be.inp -12.028666750855 OK ( 0.06 sec) Bi.inp -21538.492056252468 OK ( 0.75 sec) B.inp -24.642996122822 OK ( 0.34 sec) Bk.inp -29092.102935137107 OK ( 0.29 sec) Br.inp -2573.230344502085 OK ( 0.06 sec) Ca.inp -36.624348718726 OK ( 0.09 sec) Cd.inp -4755.162250522526 OK ( 0.04 sec) Ce.inp -7580.953295739574 OK ( 0.29 sec) Cf.inp -32945.088998310348 OK ( 0.13 sec) C.inp -37.800453482379 OK ( 0.34 sec) Cl.inp -12.014421996940 OK ( 0.13 sec) Cm.inp -32145.587504854975 OK ( 0.16 sec) Co.inp -1380.064008932945 OK ( 0.32 sec) Cr.inp -1048.280115347587 OK ( 0.39 sec) Cs.inp -7783.852858866952 OK ( 0.41 sec) Cu.inp -1660.947580362257 OK ( 0.57 sec) Dy.inp -12424.359254432275 OK ( 0.36 sec) Er.inp -13365.376348109601 OK ( 0.37 sec) Es.inp -28975.418149043016 OK ( 0.06 sec) Eu.inp -11038.900942216133 OK ( 0.41 sec) Fe.inp -1269.185907354047 OK ( 0.04 sec) F.inp -24.155930244393 OK ( 0.08 sec) Fm.inp -31274.345815344779 OK ( 0.33 sec) Fr.inp -24256.533496930224 OK ( 0.34 sec) Ga.inp -141.305136524844 OK ( 0.16 sec) Gd.inp -10382.687670791562 OK ( 0.25 sec) Ge.inp -2076.605271023549 OK ( 0.67 sec) He.inp -2.855160426154 OK ( 0.03 sec) Hf.inp -14315.157855084755 OK ( 0.23 sec) Hg.inp -18489.969415112231 OK ( 0.81 sec) H.inp -0.457648648451 OK ( 0.03 sec) Ho.inp -12061.463640656388 OK ( 0.36 sec) I.inp -6277.337937891365 OK ( 0.02 sec) In.inp -5742.002592064518 OK ( 0.40 sec) Ir.inp -16809.392853649362 OK ( 0.41 sec) K.inp -599.894767798058 OK ( 0.03 sec) Kr.inp -1202.238539503374 OK ( 0.11 sec) La.inp -8907.178393447812 OK ( 0.17 sec) Li.inp -7.448964316275 OK ( 0.02 sec) Lr.inp -33560.761446558703 OK ( 0.23 sec) Lu.inp -13847.754838320005 OK ( 0.13 sec) Md.inp -32034.920390459174 OK ( 0.21 sec) Mg.inp -199.838235999807 OK ( 0.03 sec) Mn.inp -1148.426745992359 OK ( 0.19 sec) Mo.inp -7.280764062212 OK ( 0.09 sec) Na.inp -162.164361900050 OK ( 0.66 sec) Nb.inp -3788.706944734594 OK ( 0.20 sec) Nd.inp -9285.360557295489 OK ( 0.92 sec) Ne.inp -128.741292431383 OK ( 0.55 sec) Ni.inp -1507.584369129008 OK ( 0.48 sec) N.inp -54.324392743876 OK ( 0.20 sec) No.inp -32781.062987846992 OK ( 0.15 sec) Np.inp -26324.227023421870 OK ( 0.23 sec) O.inp -74.916452218172 OK ( 0.14 sec) Os.inp -16293.593739778853 OK ( 0.28 sec) Pa.inp -25009.637645804334 OK ( 0.30 sec) Pb.inp -19523.620036653574 OK ( 0.49 sec) Pd.inp -4937.941493761912 OK ( 0.55 sec) P.inp -341.025422074613 OK ( 1.05 sec) Pm.inp -9651.249736044903 OK ( 0.40 sec) Po.inp -20670.502303047491 OK ( 0.38 sec) Pr.inp -8895.969300207920 OK ( 0.27 sec) Pt.inp -16995.855824396458 OK ( 0.24 sec) Pu.inp -27028.459891878876 OK ( 0.58 sec) Ra.inp -14723.104398983776 OK ( 0.15 sec) Rb.inp -2936.319637163678 OK ( 0.59 sec) Re.inp -15779.783125021488 OK ( 0.15 sec) Rh.inp -4682.991529519685 OK ( 0.09 sec) Rn.inp -21819.776384259385 OK ( 0.61 sec) Ru.inp -4438.882360361481 OK ( 0.34 sec) Sb.inp -6310.230407621429 OK ( 0.27 sec) Sc.inp -758.665287388328 OK ( 0.18 sec) Se.inp -2401.120959563851 OK ( 0.38 sec) Si.inp -289.360567005379 OK ( 0.28 sec) S.inp -398.093297681921 OK ( 0.29 sec) Sm.inp -10038.122558654824 OK ( 0.45 sec) Sn.inp -6019.814831869660 OK ( 0.24 sec) Sr.inp -3129.388218546489 OK ( 0.22 sec) Ta.inp -14795.474901677397 OK ( 0.33 sec) Tb.inp -11229.649115708393 OK ( 0.16 sec) Tc.inp -4206.714144398884 OK ( 0.14 sec) Te.inp -6614.277191170428 OK ( 0.42 sec) Th.inp -24362.665311390021 OK ( 0.48 sec) Ti.inp -849.069869775763 OK ( 0.39 sec) Tl.inp -18964.980392422698 OK ( 0.20 sec) Tm.inp -12943.673231341256 OK ( 0.55 sec) U.inp -25598.130377186157 OK ( 0.82 sec) V.inp -941.660675122608 OK ( 0.08 sec) W.inp -15283.018032218455 OK ( 0.29 sec) Xe.inp -5307.534782330838 OK ( 0.22 sec) Yb.inp -13395.794054369209 OK ( 0.20 sec) Y.inp -3333.557345854175 OK ( 0.14 sec) Zn.inp -1699.535304184783 OK ( 0.08 sec) Zr.inp -3536.662607697584 OK ( 0.25 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-03-06_20-31-19/tests/ATOM/regtest-1 (87 of 261) done in 94.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-03-06_20-31-19/tests/SE/regtest-2-2 (103 of 261) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-03-06_20-31-19/tests/QS/regtest-pao-1 H2_ref.inp -1.160920966916493 OK ( 1.25 sec) H2_pao_exp.inp -1.160920889695268 OK ( 12.15 sec) H2_pao_fock.inp -1.160920879111570 OK ( 10.77 sec) H2_pao_rotinv.inp -1.160920882476134 OK ( 3.41 sec) H2_pao_gth.inp -1.160920853935805 OK ( 7.46 sec) H2_pao_MD.inp -0.116085622093E+01 OK ( 5.64 sec) H2_pao_exp_checkgrad.inp - OK ( 2.22 sec) H2_pao_fock_checkgrad.inp - OK ( 3.43 sec) H2_pao_rotinv_checkgrad.inp - OK ( 2.14 sec) H2_pao_gth_checkgrad.inp - OK ( 6.55 sec) H2_pao_fock_checkforces.inp - OK ( 4.04 sec) H2_pao_rotinv_checkforces.inp - OK ( 4.16 sec) H2O_hybrid_ML.inp -17.187378917481283 OK ( 1.75 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-03-06_20-31-19/tests/QS/regtest-pao-1 (90 of 261) done in 74.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-03-06_20-31-19/tests/QS/regtest-gapw-1 (104 of 261) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-03-06_20-31-19/tests/QS/regtest-almo-md almo-md-full-scf.inp -136.705845207361449 OK ( 15.68 sec) almo-md-full-x-then-scf.inp -136.986095054991267 OK ( 22.71 sec) almo-md-no-aspc.inp -136.473484272127450 OK ( 8.13 sec) xalmo-scf-md.inp -136.705599283542057 OK ( 15.35 sec) almo-md.inp -136.622582484209317 OK ( 8.84 sec) almo-md-wannier.inp -136.473478973445424 OK ( 5.97 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-03-06_20-31-19/tests/QS/regtest-almo-md (89 of 261) done in 81.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-03-06_20-31-19/tests/QS/regtest-ps-implicit-1-1 (105 of 261) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-03-06_20-31-19/tests/QS/regtest-gpw-6-2 si8_noort_broy_wc_jacobi_all.inp 121.0552249670 OK ( 24.49 sec) si8_noort_broy_wc_jacobi_ene2.inp 46.9885698960 OK ( 25.23 sec) si8_noort_broy_wc_jacobi_ene1.inp 153.0248272435 OK ( 24.68 sec) si8_noort_broy_wc_direct_ene.inp 555.1771780343 OK ( 23.98 sec) si8_lsd_broy_stm.inp -30.92831595126399 OK ( 8.25 sec) si8_lsd_broy_wc_ene.inp 1440.4655685291 OK ( 6.72 sec) si8_lsd_broy_wc.inp 2032.3788490782 OK ( 6.82 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-03-06_20-31-19/tests/QS/regtest-gpw-6-2 (81 of 261) done in 126.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-03-06_20-31-19/tests/QS/regtest-pao-4 (106 of 261) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-03-06_20-31-19/tests/QS/regtest-ri-mp2 RI_MP2_H2O.inp -17.182557666877223 OK ( 13.96 sec) RI_MP2_H2O_MME.inp RUNTIME FAIL RI_MP2_H2O_NONORTHO_MME.inp RUNTIME FAIL RI_MP2_CH3.inp -7.284101370683203 OK ( 7.47 sec) opt_basis_O_ext_init.inp -0.09704622652919 OK ( 9.22 sec) opt_basis_O_auto_gen.inp -0.09700205267558 OK ( 10.08 sec) opt_basis_O_num_func.inp -0.09706585011294 OK ( 9.40 sec) RI_MP2_CH3_auto.inp -7.283986189880474 OK ( 6.86 sec) RI_MP2_H2O_svd.inp -17.049450979836411 OK ( 6.00 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-03-06_20-31-19/tests/QS/regtest-ri-mp2 (91 of 261) done in 84.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-03-06_20-31-19/tests/QS/regtest-kind (107 of 261) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-03-06_20-31-19/tests/QS/regtest-nonortho graphite.inp -0.195249325153E+02 OK ( 1.81 sec) graphite2.inp -0.197272966927E+02 OK ( 1.73 sec) graphite3.inp -0.195249325153E+02 OK ( 1.67 sec) graphite-stm.inp - OK ( 16.19 sec) graphite-lumo.inp -15.517030 OK ( 3.73 sec) graph_b111.inp 2.15956187930E+01 OK ( 24.98 sec) graph_b111_gapw.inp 1.70660769657E+01 OK ( 32.75 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-03-06_20-31-19/tests/QS/regtest-nonortho (93 of 261) done in 88.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-03-06_20-31-19/tests/QS/regtest-polar (108 of 261) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-03-06_20-31-19/tests/QS/regtest-gapw-4 CO.inp -111.98853660284668 OK ( 0.76 sec) CO_xastpxfh.inp -92.34078808086149 OK ( 2.10 sec) CO_xastpxfh_locall.inp -92.76703520816154 OK ( 3.12 sec) CO_xastpxfh_150Ry.inp -92.84739365620233 OK ( 4.22 sec) CO_xastpxfh_pdos.inp -92.34078808086149 OK ( 3.12 sec) H2O_gpw.inp -17.10774257570888 OK ( 3.69 sec) Ne-BP.inp -128.04346037104074 OK ( 1.78 sec) H2O_gpw_full_gapw.inp -17.10774257570883 OK ( 3.28 sec) H2O_Onopaw.inp -17.10774257570873 OK ( 3.38 sec) H2O_allnopaw.inp -16.14000416644227 OK ( 26.16 sec) H2O_Hnopaw_pp.inp -14.67461500142811 OK ( 0.53 sec) H_hf_gapw_forcepaw.inp -0.42427650604843 OK ( 1.62 sec) H_hf_gapw_nopaw.inp -0.42419312869533 OK ( 1.50 sec) H_hf_gapw_nopaw_full.inp -0.42419312869533 OK ( 1.63 sec) H2O_Onopaw_gop.inp -17.10699808931170 OK ( 3.29 sec) Fe.inp -1169.32261586005461 OK ( 0.74 sec) H2O_constant_extpot_GAPW.inp -17.15693243216138 OK ( 4.66 sec) H2O_uniform_efield_GAPW.inp -17.15696477358692 OK ( 7.86 sec) O2_xas_beta_spin.inp -20.79715367779678 OK ( 6.40 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-03-06_20-31-19/tests/QS/regtest-gapw-4 (94 of 261) done in 92.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-03-06_20-31-19/tests/Fist/regtest-5 (109 of 261) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-03-06_20-31-19/tests/Fist/regtest-7-2 UO2-2x2x2-coord-scaled-2.inp -77.461096482420373 OK ( 0.21 sec) UO2-2x2x2-coord-scaled-3.inp -77.461096482420345 OK ( 0.23 sec) UO2-2x2x2-binary_restart-1.inp -77.451036391549266 OK ( 0.38 sec) UO2-2x2x2-binary_restart-2.inp -77.426819124310768 OK ( 0.40 sec) UO2-2x2x2-binary_restart-3.inp -77.401272663672430 OK ( 0.47 sec) UO2-2x2x2-binary_restart-4.inp -77.384190547742037 OK ( 0.45 sec) UO2-2x2x2-binary_restart-cs-1.inp -118.496049328333470 OK ( 0.53 sec) UO2-2x2x2-binary_restart-cs-2.inp -118.466826928839822 OK ( 0.56 sec) UO2-2x2x2-binary_restart-cs-3.inp -118.436664461699309 OK ( 0.48 sec) UO2-2x2x2-binary_restart-cs-4.inp -118.419916184934749 OK ( 0.60 sec) UO2-2x2x2-binary_restart-scaled-1.inp -77.451036422535893 OK ( 0.43 sec) UO2-2x2x2-binary_restart-scaled-2.inp -77.426818554410261 OK ( 0.38 sec) UO2-2x2x2-binary_restart-scaled-3.inp -77.401271299843884 OK ( 0.50 sec) UO2-2x2x2-binary_restart-scaled-4.inp -77.384189078997863 OK ( 0.43 sec) UO2-2x2x2-binary_restart-cs-scaled-1.inp -118.496049653055621 OK ( 0.51 sec) UO2-2x2x2-binary_restart-cs-scaled-2.inp -118.466826735735452 OK ( 0.55 sec) UO2-2x2x2-binary_restart-cs-scaled-3.inp -118.436663515106204 OK ( 0.65 sec) UO2-2x2x2-binary_restart-cs-scaled-4.inp -118.419914424522688 OK ( 0.62 sec) UO2-switch2binary_restart-1.inp -77.426302152735047 OK ( 0.56 sec) UO2-switch2binary_restart-2.inp -77.379440574248093 OK ( 0.62 sec) UO2-switch2binary_restart-3.inp -77.372160495540030 OK ( 0.53 sec) UO2-2x2x2-binary_restart-cs-5.inp -118.421184095763579 OK ( 0.74 sec) UO2-2x2x2-binary_restart-cs-6.inp -118.437600911559315 OK ( 0.57 sec) UO2-2x2x2-binary_restart-cs-7.inp -118.436969662520625 OK ( 1.08 sec) UO2-2x2x2-binary_restart-cs-8.inp -118.440297889293419 OK ( 1.18 sec) UO2-2x2x2-non-harm-cs.inp -118.471207246617041 OK ( 1.35 sec) UO2-2x2x2-genpot_units.inp -77.461096432231287 OK ( 0.58 sec) UO2-2x2x2-binary_restart-npt-nve-1.inp -77.447361627232681 OK ( 0.42 sec) UO2-2x2x2-binary_restart-npt-nve-2.inp -77.423550550309770 OK ( 0.68 sec) UO2-2x2x2-binary_restart-npt-nve-cs-1.inp -118.496676418722330 OK ( 0.61 sec) UO2-2x2x2-binary_restart-npt-nve-cs-2.inp -118.468200950219568 OK ( 0.79 sec) UO2-2x2x2-binary_restart-nve-npt-1.inp -77.451043466455275 OK ( 0.38 sec) UO2-2x2x2-binary_restart-nve-npt-2.inp -77.422933585101418 OK ( 0.67 sec) UO2-2x2x2-binary_restart-nve-npt-cs-1.inp -118.508379553618113 OK ( 0.54 sec) UO2-2x2x2-binary_restart-nve-npt-cs-2.inp -118.506726020460064 OK ( 0.99 sec) UO2-2x2x2-cascade-1.inp -77.223324647988463 OK ( 3.82 sec) UO2-2x2x2-nocs2cs-nve-1.inp -77.451043466455289 OK ( 0.40 sec) UO2-2x2x2-nocs2cs-nve-2.inp -118.461799043115093 OK ( 0.51 sec) UO2-2x2x2-nocs2cs-nve-3.inp -77.400354384089795 OK ( 0.41 sec) UO2-2x2x2-nocs2cs-nvt-1.inp -77.451036391549266 OK ( 0.47 sec) UO2-2x2x2-nocs2cs-nvt-2.inp -118.463066793266449 OK ( 0.55 sec) UO2-2x2x2-nocs2cs-nvt-3.inp -77.402157165972966 OK ( 0.44 sec) UO2-2x2x2-nocs2cs-npt-1.inp -77.447361627232610 OK ( 0.39 sec) UO2-2x2x2-nocs2cs-npt-2.inp -118.468476040377169 OK ( 0.46 sec) UO2-2x2x2-nocs2cs-npt-3.inp -77.400614122543715 OK ( 0.37 sec) UO2-2x2x2-nocs2cs-nvt2nve-1.inp -77.451036391549280 OK ( 0.43 sec) UO2-2x2x2-nocs2cs-nvt2nve-2.inp -118.463067373915266 OK ( 0.55 sec) UO2-2x2x2-nocs2cs-nvt2nve-3.inp -77.402162598499245 OK ( 0.30 sec) UO2-2x2x2-geo_opt-bfgs.inp -77.448416774070765 OK ( 0.49 sec) UO2-2x2x2-geo_opt-cg.inp -77.448416774067738 OK ( 0.28 sec) UO2-2x2x2-geo_opt-lbfgs.inp -77.448416774070935 OK ( 0.23 sec) UO2-2x2x2-cs-geo_opt-bfgs.inp -118.530158827845213 OK ( 0.70 sec) UO2-2x2x2-cs-geo_opt-cg.inp -118.530158827851068 OK ( 0.24 sec) UO2-2x2x2-cs-geo_opt-lbfgs.inp -118.530158827855132 OK ( 0.30 sec) UO2-4x4x4-fixd.inp -619.588154772231633 OK ( 0.87 sec) UO2-4x4x4-cs-fixd.inp 0.008410 OK ( 1.72 sec) UO2-4x4x4-cs-fixd-restart.inp 0.017655 OK ( 1.64 sec) UO2-4x4x4-cs-fixd-nvt.inp 0.041076 OK ( 2.22 sec) UO2-4x4x4-cs-fixd-npt.inp 0.045987 OK ( 1.19 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-03-06_20-31-19/tests/Fist/regtest-7-2 (96 of 261) done in 77.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-03-06_20-31-19/tests/QS/regtest-nmr-1 (110 of 261) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-03-06_20-31-19/tests/QS/regtest-hfx-periodic H2O-trunc-2.inp -75.99943504501110 OK ( 3.19 sec) H2O-trunc-auto.inp -75.99943504501107 OK ( 3.09 sec) H2O-coul-0.inp -76.02314790926960 OK ( 2.48 sec) H2O-trunc-auto-md.inp -0.752385976689E+02 OK ( 5.06 sec) CH3-trunc-auto.inp -39.13005531260320 OK ( 3.67 sec) CH3-trunc-1.inp -39.36116309710885 OK ( 4.63 sec) CH3-trunc-auto-md.inp -0.387264302037E+02 OK ( 8.07 sec) CH3-coul-0.inp -39.39910229689151 OK ( 4.37 sec) h2o-respa.inp -76.02310918722959 OK ( 19.16 sec) h2o-respa_restart.inp -76.02267217094415 OK ( 13.47 sec) H2O-id-auto.inp -88.00800458675086 OK ( 2.41 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-03-06_20-31-19/tests/QS/regtest-hfx-periodic (98 of 261) done in 77.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-03-06_20-31-19/tests/QS/regtest-ot-2 (111 of 261) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-03-06_20-31-19/tests/QS/regtest-nmr-6 ch4-gapw-1.inp 0.332896E+03 OK ( 2.90 sec) ch4-gapw-2.inp 0.333015E+03 OK ( 1.77 sec) ch4-gapw-3.inp 0.333051E+03 OK ( 3.00 sec) ch4-gapw-4.inp 0.333493E+03 OK ( 2.74 sec) ch4-gapw-5.inp 0.290901E+03 OK ( 2.00 sec) no-gapw-1.inp 0.243661E+04 OK ( 5.21 sec) no-gapw-2.inp 0.134947E+05 OK ( 2.54 sec) no-gapw-3.inp 0.135134E+05 OK ( 2.88 sec) no-gapw-4.inp 0.329469E+03 OK ( 4.83 sec) no-gapw-5.inp 0.163574E+05 OK ( 1.86 sec) ch4-gapw-1-distributed.inp 0.332896E+03 OK ( 3.05 sec) ch4-gapw-1-replicated.inp 0.332896E+03 OK ( 2.99 sec) no-gapw-1-distributed.inp 0.239542E+04 OK ( 5.13 sec) no-gapw-1-replicated.inp 0.243668E+04 OK ( 5.02 sec) w2_qmmm-1.inp 0.229358E+03 OK ( 2.31 sec) w2_qmmm-2.inp 0.230058E+03 OK ( 1.93 sec) w2_qmmm-3.inp 0.230140E+03 OK ( 1.54 sec) ch4-gapw-gpw-1.inp 0.163314E+03 OK ( 1.62 sec) no-gapw-gpw-1.inp 0.162122E+04 OK ( 1.43 sec) h2-gapw-1.inp 0.236339E+02 OK ( 0.68 sec) ch3m-gapw-1.inp 0.424976E+03 OK ( 3.21 sec) ch3p-gapw-1.inp 0.692084E+03 OK ( 3.55 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-03-06_20-31-19/tests/QS/regtest-nmr-6 (101 of 261) done in 77.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-03-06_20-31-19/tests/QS/regtest-almo-1 (112 of 261) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-03-06_20-31-19/tests/QS/regtest-hybrid-4 H2_PW_HFX.inp -0.7221763379 OK ( 1.92 sec) CH4-PBE0_TC.inp -7.94392207395001 OK ( 6.52 sec) CH3-PBE0_TC.inp -7.34351803811808 OK ( 7.51 sec) CH3-PBE0_TC_LRC.inp -7.35848767039029 OK ( 14.05 sec) CH4-PBE0_TC_LRC.inp -7.96099821193452 OK ( 9.82 sec) farming-1.inp - OK ( 13.96 sec) Ne_hybrid-rcam-b3lyp_tc.inp -128.87196715853534 OK ( 1.71 sec) Ne-periodic-shortrange.inp -772.98184640121053 OK ( 12.25 sec) wB97X-V.inp -1.11098988553848 OK ( 3.98 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-03-06_20-31-19/tests/QS/regtest-hybrid-4 (99 of 261) done in 78.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-03-06_20-31-19/tests/Fist/regtest-1-4 (113 of 261) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-03-06_20-31-19/tests/QS/regtest-ps-implicit-1-1 Ar_periodic.inp -21.07466725410244 OK ( 6.35 sec) Ar_mixed_periodic_aa_planar.inp -21.07466726266040 OK ( 7.78 sec) Ar_mixed_cuboidal.inp -21.07447022552228 OK ( 16.25 sec) Ar_mixed_cylindrical.inp -21.07447169544775 OK ( 16.32 sec) Ar_neumann_x_periodic_yz.inp -21.07468629467386 OK ( 1.68 sec) Ar_neumann_z_periodic_xy.inp -21.07468629467387 OK ( 1.77 sec) Ar_neumann_yz_periodic_x_dirichlet_xaacyl.inp -21.07438829550852 OK ( 4.74 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-03-06_20-31-19/tests/QS/regtest-ps-implicit-1-1 (105 of 261) done in 61.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-03-06_20-31-19/tests/SE/regtest-3-4 (114 of 261) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-03-06_20-31-19/tests/SE/regtest-2-2 Pt-cis-2xpet3Cl2.inp -3116.62376488247673 OK ( 2.97 sec) ZrF2-PM6.inp -986.05934590963341 OK ( 0.68 sec) Hg_cat.inp -17.60873200000000 OK ( 0.11 sec) Hg_dicat.inp 679.86329923655944 OK ( 0.03 sec) Hg_dicat2.inp 679.86329923655944 OK ( 0.06 sec) Hg_dicat3.inp 679.86329923655944 OK ( 0.03 sec) Fe2.inp -841.18110698087821 OK ( 0.19 sec) FeC.inp -545.05816363206520 OK ( 0.13 sec) FeH_1cat.inp -427.83088810217515 OK ( 0.31 sec) FeH_7cat.inp -144.32569270051391 OK ( 0.18 sec) FeH_8cat.inp -46.77363824958218 OK ( 0.15 sec) FeH_9cat.inp 11798.83943644446845 OK ( 0.06 sec) Pt-cis-2xpet3Cl2-si.inp -3116.33141968348491 OK ( 2.84 sec) Pt-cis-2xpet3Cl2-si-noc.inp -3116.62376488246764 OK ( 2.77 sec) CH3Cl2.inp -675.24590158166961 OK ( 1.31 sec) c2h5cl.inp -567.95662868872751 OK ( 11.38 sec) sio2.inp -655.26147156431966 OK ( 3.85 sec) stp1.inp -1789.84713338782490 OK ( 0.20 sec) stp2.inp -1866.80999960499935 OK ( 0.23 sec) stp3.inp -1830.57737362865419 OK ( 0.21 sec) stp4.inp -1855.59205973407597 OK ( 0.20 sec) stp6.inp -1789.84713338782331 OK ( 0.18 sec) scan_zn_1w_cp2k.inp -282.31129947389445 OK ( 1.97 sec) zn_1w_debug.inp -329.29454943710687 OK ( 9.78 sec) H2O-32.inp -10178.11028409510982 OK ( 6.04 sec) O2-UKS-MNDO-relax_multip.inp -641.59778113983714 OK ( 0.31 sec) 2h2o_disp1.inp -649.05174548613729 OK ( 0.19 sec) 2h2o_disp2.inp -649.05174548613729 OK ( 0.24 sec) 2h2o_disp3.inp -649.14047694571275 OK ( 0.53 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-03-06_20-31-19/tests/SE/regtest-2-2 (103 of 261) done in 66.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-03-06_20-31-19/tests/QS/regtest-mp2-3 (115 of 261) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-03-06_20-31-19/tests/QS/regtest-ot-1 H2O.inp -17.13993294347298 OK ( 1.45 sec) H2O-print.inp -17.13993294347299 OK ( 3.64 sec) H2O-OT-1.inp -17.13993288711882 OK ( 1.77 sec) H2O-OT-2.inp -17.13993271169262 OK ( 1.56 sec) H2O-OT-3.inp -17.14010565296125 OK ( 5.18 sec) H2O-OT-4.inp -17.13983663796188 OK ( 0.90 sec) H2O-OT-5.inp -17.14028120016566 OK ( 0.47 sec) H2O-OT-6.inp -17.14023441038943 OK ( 2.80 sec) H2-1.inp -0.81434928939898 OK ( 2.55 sec) H2-2.inp -0.80551808334131 OK ( 1.88 sec) H2-3.inp -0.81893458480549 OK ( 2.25 sec) Ar-14.inp -20.95260103651522 OK ( 0.32 sec) Ar-15.inp -20.94915328744420 OK ( 0.51 sec) Ar-16.inp -20.95260103651522 OK ( 0.33 sec) Ar-17.inp -20.94915310647788 OK ( 0.37 sec) Ar-18.inp -20.95260103651522 OK ( 0.31 sec) Ar-19.inp -20.94915329488905 OK ( 0.41 sec) Ar-20.inp -20.95260103651522 OK ( 0.35 sec) Ar-21.inp -20.94915329581137 OK ( 0.41 sec) H2O-7.inp -16.61131960956054 OK ( 0.58 sec) H2O-8.inp -16.81098263922690 OK ( 1.45 sec) H2O-9.inp -16.81101028393627 OK ( 0.90 sec) H2O-10.inp -16.81101154661031 OK ( 1.01 sec) H2O-OT-ASPC-1.inp -17.13993294752109 OK ( 2.75 sec) H2O-OT-ASPC-2.inp -17.13994191008369 OK ( 1.94 sec) H2O-OT-ASPC-3.inp -17.13994199189046 OK ( 2.83 sec) H2O-OT-ASPC-4.inp -17.13994198373840 OK ( 2.93 sec) H2O-OT-ASPC-5.inp -17.13993068768180 OK ( 1.36 sec) H2O-OT-ASPC-6.inp -17.13941008478002 OK ( 1.46 sec) H2O-bs_input.inp -17.13993294347300 OK ( 1.35 sec) H2O-broyden-1.inp -17.16150836032279 OK ( 2.63 sec) H2O-broyden-2.inp -17.16049547946136 OK ( 2.84 sec) H2O-inverse_up.inp -17.14017488222620 OK ( 2.12 sec) H2O-magnetic.inp 0.00000000 OK ( 0.99 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-03-06_20-31-19/tests/QS/regtest-ot-1 (102 of 261) done in 76.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-03-06_20-31-19/tests/QS/regtest-sccs-2 (116 of 261) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-03-06_20-31-19/tests/QS/regtest-nmr-uks-1 O2-UKS-NMR-1.inp 0.681176E+03 OK ( 6.48 sec) O2-UKS-NMR-2.inp 0.681851E+03 OK ( 6.59 sec) O2-UKS-NMR-3.inp 0.681173E+03 OK ( 6.43 sec) O2-UKS-NMR-4.inp 0.714205E+03 OK ( 2.96 sec) O2-UKS-NMR-5.inp 0.681793E+03 OK ( 7.14 sec) O2-UKS-NMR-6.inp 0.681849E+03 OK ( 7.67 sec) O2-UKS-NMR-7.inp 0.681338E+03 OK ( 6.90 sec) O2-UKS-NMR-8.inp 0.681807E+03 OK ( 7.41 sec) O2-UKS-NMR-9.inp 0.681173E+03 OK ( 5.72 sec) O2-UKS-NMR-10.inp 0.681055E+03 OK ( 6.88 sec) O2-UKS-NMR-11.inp 0.681849E+03 OK ( 7.02 sec) O2-UKS-NMR-12.inp 0.679905E+03 OK ( 6.69 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-03-06_20-31-19/tests/QS/regtest-nmr-uks-1 (97 of 261) done in 85.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-03-06_20-31-19/tests/QS/regtest-dm-ls-scf-3 (117 of 261) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-03-06_20-31-19/tests/QMMM/SE/regtest water_3.inp -0.127773471727E+02 OK ( 0.56 sec) mol.inp -0.713831957463E+02 OK ( 23.76 sec) h2_dbg_0.inp -0.752127006152E-02 OK ( 0.23 sec) h2_dbg_1.inp 0.744910443617E-01 OK ( 0.25 sec) h2_dbg_-2_2.inp -316.51427641772011 OK ( 0.03 sec) h2_dbg_-2.inp -14.74473538369448 OK ( 0.06 sec) water_3_fdbg.inp -348.94150458005100 OK ( 1.15 sec) water_3_fdbg_inv.inp -352.12828908277049 OK ( 1.41 sec) water_3_full.inp -12.8190719912 OK ( 0.66 sec) water_3_full_num.inp -12.8190719693 OK ( 0.87 sec) water_3_NOwalls.inp -0.127907027267E+02 OK ( 3.95 sec) water_3_walls.inp -0.127764135533E+02 OK ( 3.84 sec) water_3_walls_q.inp -0.127866977452E+02 OK ( 3.80 sec) zwitt.inp -0.336338875788E+02 OK ( 3.65 sec) mol_CSVR_gen1.inp -0.376904929147E+02 OK ( 8.84 sec) mol_CSVR_gen2.inp -0.376750907406E+02 OK ( 8.71 sec) mol_CSVR_gen3.inp -0.377007451987E+02 OK ( 9.21 sec) mol_sph_cut.inp -0.707096968263E+02 OK ( 11.34 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-03-06_20-31-19/tests/QMMM/SE/regtest (95 of 261) done in 95.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-03-06_20-31-19/tests/QS/regtest-hole-funct (118 of 261) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-03-06_20-31-19/tests/QS/regtest-pao-4 H2_dist_0.7_pao.inp -1.162990066005920 OK ( 5.88 sec) H2_dist_0.9_pao.inp -1.153696829899792 OK ( 6.29 sec) H2_dist_1.2_pao.inp -1.105593015895767 OK ( 6.16 sec) H2_dist_0.9_GP.inp -1.153605590907384 OK ( 0.79 sec) H2_dist_0.9_NN.inp -1.153602373739776 OK ( 2.92 sec) H2_dist_0.9_LAZY.inp -1.153510619358403 OK ( 0.81 sec) H2_GP_pot_checkforces.inp - OK ( 5.23 sec) H2_GP_overlap_checkforces.inp - OK ( 4.74 sec) H2_GP_r12_checkforces.inp - OK ( 4.84 sec) H2_LAZY_checkforces.inp - OK ( 5.19 sec) H2_NN_r12_checkforces.inp - OK ( 7.48 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-03-06_20-31-19/tests/QS/regtest-pao-4 (106 of 261) done in 58.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-03-06_20-31-19/tests/MC/regtest (119 of 261) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-03-06_20-31-19/tests/QS/regtest-kind ch2o_1.inp -22.56644338703132 OK ( 0.67 sec) ch2o_2.inp -22.56644338703131 OK ( 0.76 sec) ch2o_3.inp -59.93603129436838 OK ( 0.76 sec) ch2o_4.inp -59.93603129436838 OK ( 0.71 sec) ch2o_5.inp -22.56644338703133 OK ( 0.75 sec) ch2o_6.inp -59.93603129436902 OK ( 0.81 sec) ch2o_7.inp -22.56644338703133 OK ( 0.72 sec) ch2o_8.inp -22.56644338703132 OK ( 0.61 sec) ch2o_9.inp -22.56644338703132 OK ( 0.68 sec) H2_upf.inp -1.13501868290385 OK ( 8.31 sec) H2O_upf.inp -17.11482283395623 OK ( 13.62 sec) CH2O_upf.inp -22.74200371480704 OK ( 18.72 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-03-06_20-31-19/tests/QS/regtest-kind (107 of 261) done in 55.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-03-06_20-31-19/tests/SE/regtest-3-2 (120 of 261) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-03-06_20-31-19/tests/QS/regtest-sccs-2 H2O_sccs_otdiis_cd5.inp -17.22654049703095 OK ( 11.80 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-03-06_20-31-19/tests/QS/regtest-sccs-2 (116 of 261) done in 13.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-03-06_20-31-19/tests/QS/regtest-bs (121 of 261) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-03-06_20-31-19/tests/QS/regtest-almo-2 almo-fullx.inp -137.653869649560534 OK ( 4.86 sec) almo-no-deloc.inp -137.557304847837059 OK ( 4.34 sec) s-almo-no-deloc.inp -376.101217035252034 OK ( 10.36 sec) s-almo-no-deloc-odd-ne.inp -115.255611340437596 OK ( 10.30 sec) FH-chain.inp -98.108319996507618 OK ( 4.72 sec) ion-pair.inp -115.006279639493869 OK ( 42.30 sec) LiF.inp -127.539319485670532 OK ( 20.77 sec) zero-electron-frag.inp -98.728605260075199 OK ( 7.88 sec) matrix-iterate.inp -127.379124535160557 OK ( 25.75 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-03-06_20-31-19/tests/QS/regtest-almo-2 (92 of 261) done in 138.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-03-06_20-31-19/tests/QS/regtest-dft-filtermat (122 of 261) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-03-06_20-31-19/tests/QS/regtest-gapw H2O-gapw-gth.inp -17.16034506414023 OK ( 0.83 sec) H2O-gapw-all.inp -75.88129901177510 OK ( 0.88 sec) H2O-gapw-all_localize.inp 7.0288209649 OK ( 0.34 sec) H2O-gapw-all_localize_crazy.inp 7.0288209644 OK ( 0.45 sec) H2O-gapw-all_loc_list.inp 6.9876037457 OK ( 0.39 sec) H2O-gapwxc-gth.inp -17.16421780562361 OK ( 2.08 sec) H2S-gapw.inp -11.26886317831863 OK ( 0.77 sec) HF_gapw_all_LB.inp -98.78814781393953 OK ( 0.85 sec) OF_gapw_all_lsd_LB.inp -174.10093735008766 OK ( 1.98 sec) H-gapw-all.inp -0.49303180665609 OK ( 0.49 sec) He2-all.inp -5.00398521082513 OK ( 0.88 sec) He2-all-md.inp -5.02915069972229 OK ( 4.68 sec) H2O-gapw-gth-pvh.inp -17.16034506414024 OK ( 1.06 sec) H2O-gapw-all_noortho.inp -75.88145710711743 OK ( 1.85 sec) H2O-gapw-all_localize_noortho.inp 7.0317611594 OK ( 0.64 sec) H2O-gapw-all_localize_crazy_noortho.inp 7.0317611684 OK ( 0.65 sec) Be_GAPW.inp -14.78558413889455 OK ( 0.81 sec) Na_atom.inp -154.80563563672524 OK ( 5.18 sec) h2o_dist.inp -17.10541211309396 OK ( 2.04 sec) H2S-gapw-gop.inp -11.25667348799568 OK ( 2.14 sec) H2S-gapw-ot.inp -11.03318649928454 OK ( 0.72 sec) H2S-gapw-gop-ot.inp -11.25777225805385 OK ( 2.24 sec) xrd.inp - OK ( 1.39 sec) HF_gapw_TPSS.inp -100.48684877580908 OK ( 49.62 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-03-06_20-31-19/tests/QS/regtest-gapw (100 of 261) done in 98.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-03-06_20-31-19/tests/QS/regtest-nmr-4 (123 of 261) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-03-06_20-31-19/tests/QS/regtest-polar h2o_LRraman.inp 0.006125121412 OK ( 0.53 sec) h2o_LRraman_loc.inp 0.009153812508 OK ( 9.34 sec) h2o_LRraman_noort.inp 0.023303680948 OK ( 4.83 sec) H2O_md_polar.inp 0.635494006655 OK ( 24.37 sec) xTB_LRraman.inp 0.804852847403 OK ( 0.27 sec) xTB_LRraman_loc.inp 0.804852847403 OK ( 0.22 sec) h2o_LRraman_LRI.inp 0.004262825252 OK ( 3.37 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-03-06_20-31-19/tests/QS/regtest-polar (108 of 261) done in 48.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-03-06_20-31-19/tests/QS/regtest-gpw-7 (124 of 261) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-03-06_20-31-19/tests/QS/regtest-mp2-3 H2O-03.inp -17.156342200276487 OK ( 6.96 sec) CH3_GPW.inp -7.299545357478634 OK ( 15.72 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-03-06_20-31-19/tests/QS/regtest-mp2-3 (115 of 261) done in 25.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-03-06_20-31-19/tests/Fist/regtest-pol (125 of 261) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-03-06_20-31-19/tests/QS/regtest-gapw-1 CO.inp -110.24233125201616 OK ( 0.36 sec) CO_xastphh.inp -100.25171072116849 OK ( 0.71 sec) CO_xastphh_r.inp -90.51322995242406 OK ( 1.40 sec) CO_xastpfh.inp -79.09997117400289 OK ( 1.98 sec) CH3SH_xastpfh_overlap.inp -430.51912534155213 OK ( 20.33 sec) CH3SH_xastpfh_list.inp -430.51907934798305 OK ( 5.85 sec) c8_pmix_gapw_all.inp -302.63376739633389 OK ( 9.35 sec) c8_pmix_gapw_all_xashh.inp -297.77088288764031 OK ( 7.54 sec) c8_broy_gapw_all.inp -303.76231051465834 OK ( 1.99 sec) c8_broy_gapw_all_xashh.inp -296.95066303779419 OK ( 17.23 sec) CO_xastpfh_gsot.inp -79.09997113686599 OK ( 2.85 sec) CO_xastpflex.inp -104.77564814878905 OK ( 7.87 sec) CO_xastpflex_c0.3l0.7.inp -96.35060164363723 OK ( 1.05 sec) CO_xastpflex_c0.3.inp -96.24333752598639 OK ( 1.15 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-03-06_20-31-19/tests/QS/regtest-gapw-1 (104 of 261) done in 89.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-03-06_20-31-19/tests/Fist/regtest-6 (126 of 261) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-03-06_20-31-19/tests/QS/regtest-almo-1 almo-x.inp -137.653122943843982 OK ( 3.98 sec) almo-guess.inp -137.653042892982569 OK ( 9.18 sec) almo-scf.inp -137.652214083391328 OK ( 9.65 sec) almo-d.inp -85.963944792811091 OK ( 13.99 sec) almo-fullx.inp -137.653899517152865 OK ( 4.45 sec) almo-fullx-then-scf.inp -137.653043387272305 OK ( 7.21 sec) almo-then-wannier.inp -137.653091045559250 OK ( 5.13 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-03-06_20-31-19/tests/QS/regtest-almo-1 (112 of 261) done in 59.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-03-06_20-31-19/tests/QS/regtest-ps-implicit-1-2 (127 of 261) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-03-06_20-31-19/tests/SE/regtest-3-4 SiO2_lr_quad.inp -80.527386668911731 OK ( 7.21 sec) Al2O3.inp -202.455703790513326 OK ( 5.84 sec) gly_noangvel.inp -0.496541901720E+02 OK ( 3.98 sec) Co_complex.inp -134.129933981816066 OK ( 1.96 sec) N3_rp_md.inp -270.165560049589089 OK ( 11.98 sec) N3_dp_md.inp -270.165693708851677 OK ( 11.16 sec) N3_rp_dp_md.inp -270.165612978409229 OK ( 11.71 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-03-06_20-31-19/tests/SE/regtest-3-4 (114 of 261) done in 58.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-03-06_20-31-19/tests/SE/regtest-2-1 (128 of 261) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-03-06_20-31-19/tests/QS/regtest-nmr-1 H2O-NMR-1.inp 0.605916E+02 OK ( 3.34 sec) H2O-NMR-1_rst.inp 0.605916E+02 OK ( 3.08 sec) H2O-NMR-2.inp 0.605387E+02 OK ( 3.11 sec) H2O-NMR-3.inp 0.604205E+02 OK ( 3.33 sec) H2O-NMR-4.inp 0.751661E+02 OK ( 2.92 sec) H2O-NMR-5.inp 0.605387E+02 OK ( 3.47 sec) H2O-NMR-6.inp 0.605387E+02 OK ( 3.47 sec) H2O-NMR-7.inp 0.605916E+02 OK ( 3.41 sec) H2O-NMR-8.inp 0.605387E+02 OK ( 3.42 sec) H2O-NMR-9.inp 0.604205E+02 OK ( 3.34 sec) H2O-NMR-10.inp 0.605916E+02 OK ( 3.19 sec) H2O-NMR-11.inp 0.605387E+02 OK ( 3.39 sec) H2O-NMR-12.inp 0.606583E+02 OK ( 3.21 sec) H2O-NMR-1-postene.inp 0.605916E+02 OK ( 2.98 sec) H2O-NMR-1-postgeo.inp 0.641761E+02 OK ( 13.23 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-03-06_20-31-19/tests/QS/regtest-nmr-1 (110 of 261) done in 69.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-03-06_20-31-19/tests/QS/regtest-dft-vdw-corr-2 (129 of 261) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-03-06_20-31-19/tests/QS/regtest-hole-funct CH_BeckeRoussel_R_0.0.inp -5.83598205931276 OK ( 4.49 sec) CH_BeckeRoussel_R_1.0.inp -5.19566047832586 OK ( 5.71 sec) H2O_BeckeRoussel_R_0.0.inp -16.82229710763004 OK ( 1.13 sec) H2O_BeckeRoussel_R_1.0.inp -13.79372850057257 OK ( 1.14 sec) H2O_LDA_HOLE_T_C_LR_1.0.inp -13.38058290241294 OK ( 0.46 sec) CH_LDA_HOLE_T_C_LR_1.0.inp -4.41421605730124 OK ( 1.94 sec) H2O_PBE_HOLE_T_C_LR_1.0.inp -13.36240854822991 OK ( 1.23 sec) CH_PBE_HOLE_T_C_LR_1.0.inp -4.53250307835279 OK ( 7.11 sec) CH_GV09_1.0.inp -4.43307760725290 OK ( 12.03 sec) H2O_GV09_1.0.inp -13.36025091212551 OK ( 14.28 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-03-06_20-31-19/tests/QS/regtest-hole-funct (118 of 261) done in 56.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-03-06_20-31-19/tests/QS/regtest-sparsity (130 of 261) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-03-06_20-31-19/tests/Fist/regtest-1-4 multipole_dip_qu.dbg_f.inp 0.045112539846754 OK ( 0.98 sec) multipole_dip_qu.dbg_f_real.inp 0.045112873818487 OK ( 6.81 sec) multipole_dip_qu.dbg_f_rec.inp -2.068221929106187 OK ( 2.30 sec) multipole_dipole.dbg_f.inp -0.386352316921446 OK ( 1.62 sec) multipole_dipole.dbg_f_real.inp -0.386351982869721 OK ( 2.35 sec) multipole_dipole.dbg_f_rec.inp -0.387546869345748 OK ( 2.88 sec) multipole_quadrupole.dbg_f.inp -0.964925621204285 OK ( 2.10 sec) multipole_quadrupole.dbg_f_real.inp -0.964925621217121 OK ( 6.11 sec) multipole_quadrupole.dbg_f_rec.inp -1.026475285621700 OK ( 3.72 sec) deca_ala_avg2.inp -0.104640393141E+01 OK ( 0.48 sec) deca_ala_noavg.inp -0.103615090453E+01 OK ( 0.29 sec) multipole_ch_dip.dbg_st.inp 0.000000013957 OK ( 2.19 sec) multipole_ch_dip_qu.dbg_st.inp 0.000000036252 OK ( 1.20 sec) multipole_ch_qu.dbg_st.inp 0.000000051381 OK ( 1.17 sec) multipole_charge.dbg_st.inp 0.000000001739 OK ( 0.36 sec) multipole_dip_qu.dbg_st.inp 0.000000032579 OK ( 1.09 sec) multipole_dipole.dbg_st.inp 0.000000010655 OK ( 2.26 sec) multipole_quadrupole.dbg_st.inp 0.000000057911 OK ( 2.40 sec) water_charge_no_array.inp -0.396436748361E-03 OK ( 1.28 sec) water_charge_array.inp -0.396436748361E-03 OK ( 1.20 sec) water_charge_no_array_ewald.inp -0.396497432807E-03 OK ( 0.96 sec) water_charge_array_ewald.inp -0.396497432807E-03 OK ( 0.94 sec) water_charge_no_array_pme.inp -0.396436685102E-03 OK ( 1.70 sec) water_charge_array_pme.inp -0.396436685102E-03 OK ( 1.50 sec) argon_atprop.inp -0.211229963864E+00 OK ( 1.50 sec) water_atprop_spme.inp 0.374760458659E-02 OK ( 1.54 sec) water_atprop_pme.inp 0.375555760821E-02 OK ( 4.10 sec) water_atprop_ewald.inp 0.375664704477E-02 OK ( 0.97 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-03-06_20-31-19/tests/Fist/regtest-1-4 (113 of 261) done in 74.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-03-06_20-31-19/tests/QS/regtest-admm-2 (131 of 261) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-03-06_20-31-19/tests/SE/regtest-3-2 H2_check.inp -0.037115662799135 OK ( 0.02 sec) O2.inp -23.350344185743438 OK ( 2.58 sec) H2O-3.inp -23.374149178307938 OK ( 8.47 sec) N3-rp_colvar.inp -270.215634431172816 OK ( 10.45 sec) Periclase.inp -44.998481897024021 OK ( 2.87 sec) Periclase_2.inp -42.823082275746856 OK ( 6.27 sec) H2O-MNDO-KDSOd.inp -351.37908064005387 OK ( 2.31 sec) LM-KSDO.inp -5270.28169316246294 OK ( 5.04 sec) LM-KSDO-D.inp -5270.37710158080608 OK ( 7.82 sec) SiO2.inp -2190.75485779413702 OK ( 10.78 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-03-06_20-31-19/tests/SE/regtest-3-2 (120 of 261) done in 63.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-03-06_20-31-19/tests/QS/regtest-double-hybrid-2 (132 of 261) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-03-06_20-31-19/tests/QS/regtest-ot-2 N3-1.inp -29.59821176167740 OK ( 0.40 sec) N3-2.inp -29.65932125326073 OK ( 1.97 sec) N3-3.inp -29.49104040648114 OK ( 2.45 sec) N3-4.inp -29.21393266856973 OK ( 2.39 sec) N3-5.inp -29.50636857428473 OK ( 4.40 sec) N3-6.inp -29.47155900753182 OK ( 2.29 sec) N3-7.inp -29.34245996479456 OK ( 2.67 sec) N3-8.inp -27.49588880545845 OK ( 1.99 sec) N3-9.inp -29.51854612771954 OK ( 1.68 sec) N3-10.inp -29.76885496566693 OK ( 1.13 sec) H2O-sic-ad-1.inp -16.09479367271419 OK ( 0.71 sec) H2O-sic-ad-2.inp -16.19211475613395 OK ( 1.01 sec) H-1.inp -0.48747822927139 OK ( 0.39 sec) H-2.inp -0.48747588716604 OK ( 0.28 sec) H2O-1.inp -15.42239209735924 OK ( 0.31 sec) H2O.inp -17.16150637179665 OK ( 1.48 sec) H2O-dist-1.inp -34.28553811389402 OK ( 0.76 sec) H2O-dist-2.inp -34.28553811389403 OK ( 0.76 sec) H2O-dist-3.inp -34.28553811389403 OK ( 0.77 sec) H2O-dist-4.inp -34.28553811389402 OK ( 0.74 sec) H2O-dist-8.inp -33.47012389901271 OK ( 0.27 sec) H2_trip.inp -0.71619563505474 OK ( 0.79 sec) C-sic-1.inp -5.25260234791289 OK ( 1.82 sec) C-sic-2.inp -5.28420620593522 OK ( 1.06 sec) C_ot.inp -5.33746454516260 OK ( 0.54 sec) C_fermi.inp -5.34109284627951 OK ( 0.47 sec) Al_fermi.inp -8.17296838715158 OK ( 3.47 sec) H2O-plan-2.inp - OK ( 2.04 sec) H2O-plan-3.inp - OK ( 20.91 sec) H2O-broy.inp -15.92280592863548 OK ( 0.54 sec) H2O-dist-17.inp -33.47012389901270 OK ( 0.29 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-03-06_20-31-19/tests/QS/regtest-ot-2 (111 of 261) done in 80.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-03-06_20-31-19/tests/SE/regtest (133 of 261) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-03-06_20-31-19/tests/QS/regtest-bs cu2cl6_m1_std.inp -183.77482833869183 OK ( 12.31 sec) cu2cl6_m3_std.inp -169.43148332763417 OK ( 11.57 sec) cu2cl6_m1_clp6cud9.inp -183.98920658859336 OK ( 11.84 sec) cu2cl6_m3_clp6cud9.inp -183.76051965969037 OK ( 12.86 sec) o2.inp -31.67129696552992 OK ( 11.35 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-03-06_20-31-19/tests/QS/regtest-bs (121 of 261) done in 64.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-03-06_20-31-19/tests/QS/regtest-dm-ls-scf-1 (134 of 261) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-03-06_20-31-19/tests/QS/regtest-nmr-4 he-gapw-1.inp 0.100307E+03 OK ( 0.99 sec) h2o-gapw-1.inp 0.458213E+03 OK ( 3.02 sec) ch4-gapw-1.inp 0.332896E+03 OK ( 2.85 sec) o2-gapw-uks-1.inp 0.754417E+03 OK ( 6.56 sec) he-gapw-no-soft-1.inp 0.807283E-06 OK ( 0.74 sec) c2h2_list-1.inp 0.287924E+03 OK ( 4.17 sec) no_list-1.inp 0.111931E+04 OK ( 4.16 sec) h2o-no2-selected-states-1.inp 0.459281E+03 OK ( 5.38 sec) h2o-no2-selected-states-2.inp 0.312521E+03 OK ( 8.39 sec) w2_3-selected-states-1.inp 0.364094E+03 OK ( 3.86 sec) w2_3-selected-states-2.inp 0.169809E+04 OK ( 2.35 sec) ch4-gapw-restart-1.inp 0.332896E+03 OK ( 2.79 sec) o2-gapw-uks-restart-1.inp 0.754417E+03 OK ( 7.17 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-03-06_20-31-19/tests/QS/regtest-nmr-4 (123 of 261) done in 62.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-03-06_20-31-19/tests/QS/regtest-admm-dm (135 of 261) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-03-06_20-31-19/tests/Fist/regtest-5 JAC.inp -0.123353543684E+03 OK ( 21.96 sec) JAC_us.inp -0.123302841454E+03 OK ( 22.22 sec) JAC_gen.inp -0.125331681881E+03 OK ( 22.98 sec) arginine.inp 0.109450724370E+00 OK ( 0.36 sec) arginine0.inp 0.115267385339E+00 OK ( 0.24 sec) arginine_crossC.inp 0.115267385339E+00 OK ( 0.30 sec) water_reord.inp 0.183700943310E-02 OK ( 1.01 sec) phenobenz.inp 0.218738848257E+00 OK ( 0.40 sec) liquid.inp -0.857747949868E+02 OK ( 1.82 sec) wat125.inp -0.201482786158E+01 OK ( 0.63 sec) wat125_Tanneal.inp 125.766658 OK ( 0.73 sec) wat125_Tanneal_restart.inp 443.013117 OK ( 0.61 sec) argon_GENPOT.inp -0.211229954170E+00 OK ( 0.91 sec) H2O-1-GENPOT.inp -0.170754712778E-03 OK ( 0.12 sec) H2O-1-GENPOT-2.inp -0.170754712778E-03 OK ( 0.10 sec) argon_GENPOT_fcc-ql.inp 0.737253314905E+00 OK ( 0.41 sec) H2OFe-5_75.inp -0.464085736111E+01 OK ( 1.53 sec) acn-2.inp - OK ( 0.86 sec) H2OFe-5_75-2.inp - OK ( 0.80 sec) I3.inp 0.130398739829E+02 OK ( 0.26 sec) water_tip4p.inp -0.111390529409E-01 OK ( 1.16 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-03-06_20-31-19/tests/Fist/regtest-5 (109 of 261) done in 93.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-03-06_20-31-19/tests/QS/regtest-md-extrap (136 of 261) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-03-06_20-31-19/tests/QS/regtest-gpw-7 si8_pmix_otdiag.inp -30.94979216400363 OK ( 5.99 sec) si8_broy_kry.inp -31.06534449832252 OK ( 8.91 sec) si8_broy_kry_r.inp -31.06537126808197 OK ( 18.07 sec) H2O-meta-mindisp.inp -0.171442928645E+02 OK ( 4.73 sec) H2O-meta-mindisp2.inp -0.171500041401E+02 OK ( 5.12 sec) si8_broy_lsd.inp -31.14863007679911 OK ( 10.61 sec) md-01.inp -0.116386167908E+01 OK ( 5.60 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-03-06_20-31-19/tests/QS/regtest-gpw-7 (124 of 261) done in 64.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-03-06_20-31-19/tests/QS/regtest-double-hybrid-3 (137 of 261) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-03-06_20-31-19/tests/QS/regtest-double-hybrid-2 H2O_B2GPPLYP.inp -76.279036985507744 OK ( 6.27 sec) H2O_DSD-BLYP.inp -76.311305833142058 OK ( 6.40 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-03-06_20-31-19/tests/QS/regtest-double-hybrid-2 (132 of 261) done in 15.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-03-06_20-31-19/tests/QS/regtest-ps-implicit-2-3 (138 of 261) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-03-06_20-31-19/tests/MC/regtest MC_QS.inp -51.34794469 OK ( 3.06 sec) MC_QS_restart.inp -51.34909000 OK ( 4.17 sec) GEMC_NpT_box1.inp 0.49826574 OK ( 1.59 sec) GEMC_NVT_box1.inp 0.49803069 OK ( 1.33 sec) GEMC_swap_box1.inp 0.55872200 OK ( 4.20 sec) canonical.inp 0.55333815 OK ( 0.18 sec) canonical_bias.inp 0.38566238 OK ( 0.71 sec) virial.inp -.723498E+03 OK ( 0.63 sec) hmc.inp -2.49775342 OK ( 21.25 sec) MC_QS_cluster.inp -123.50714373283110 OK ( 35.60 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-03-06_20-31-19/tests/MC/regtest (119 of 261) done in 79.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-03-06_20-31-19/tests/QS/regtest-gpw-2-2 (139 of 261) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-03-06_20-31-19/tests/QS/regtest-dft-filtermat Si_bulk8.inp -31.297821641255215 OK ( 13.55 sec) Si_bulk8-2.inp -31.297821641272243 OK ( 13.69 sec) Si_bulk8-3.inp -31.297821641282219 OK ( 14.77 sec) Si_bulk8-4.inp -31.297821641253808 OK ( 14.24 sec) Si_bulk8-5.inp -31.297821642395846 OK ( 14.34 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-03-06_20-31-19/tests/QS/regtest-dft-filtermat (122 of 261) done in 75.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-03-06_20-31-19/tests/QS/regtest-epr-1 (140 of 261) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-03-06_20-31-19/tests/Fist/regtest-6 NaCl_fe.inp 0.127003379061E+01 OK ( 1.56 sec) water_3_ddist.inp 0.124331490580E-01 OK ( 1.05 sec) JAC_distr.inp -0.123353543684E+03 OK ( 24.61 sec) H2O-32_PME_distr.inp -0.611544181350E+00 OK ( 0.53 sec) cf_genpot.inp -0.437747928494E+00 OK ( 0.18 sec) Si_tersoff_rcut.inp -0.441068723056E+01 OK ( 1.38 sec) Si_tersoff.inp -0.441068723056E+01 OK ( 0.56 sec) Si_tersoff_2.inp -0.168775130786E+01 OK ( 3.56 sec) Si_tersoff_3.inp -0.759727944846E+01 OK ( 0.79 sec) C_tersoff.inp -0.971545611681E+02 OK ( 0.28 sec) SiH_tersoff.inp -0.343343965527E+01 OK ( 0.19 sec) ethene_colv1_g.inp 0.646562668092E-02 OK ( 0.73 sec) ethene_colv2_g.inp 0.176743868470E-01 OK ( 0.74 sec) nh3-meta-1_g.inp 0.110355972496E+00 OK ( 0.73 sec) water_3_ddist_g.inp 0.124331490580E-01 OK ( 1.09 sec) water_3_dist_g.inp -0.146090953012E-03 OK ( 1.10 sec) water_3_dist_centers.inp 0.123695356882E-03 OK ( 1.06 sec) water_3_dist_centers2.inp 0.111776817045E-02 OK ( 1.00 sec) water_3_dist_centers3.inp 0.396688628991E-02 OK ( 1.06 sec) cubane_15.inp 0.1143720633 OK ( 0.47 sec) cubane_0.inp 0.1143720633 OK ( 0.47 sec) cf_genpot_debug.inp - OK ( 0.21 sec) uo2_buckmorse_nve.inp -0.507683890563E+02 OK ( 1.72 sec) water_3_dist_xyz.inp 0.367836190353E-03 OK ( 1.14 sec) argon_ext.inp 0.184419373617E-01 OK ( 0.61 sec) extern_pot-test-01.inp -0.237349831229E+01 OK ( 0.11 sec) extern_pot-test-02.inp -0.237349831229E+01 OK ( 0.12 sec) extern_pot-test-03.inp -0.237349831229E+01 OK ( 0.09 sec) siepmann_sprik_top.inp -0.138487875314E-01 OK ( 0.59 sec) siepmann_sprik_fcc.inp -0.561022623398E-02 OK ( 0.50 sec) siepmann_sprik_OH.inp -0.757395723666E-01 OK ( 0.51 sec) siepmann_sprik_H3O.inp -0.559829150856E-01 OK ( 0.56 sec) siepmann_sprik_O.inp -0.576203680700E-01 OK ( 0.50 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-03-06_20-31-19/tests/Fist/regtest-6 (126 of 261) done in 72.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-03-06_20-31-19/tests/Fist/regtest-4 (141 of 261) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-03-06_20-31-19/tests/Fist/regtest-pol H2O-dimer-dangchang.inp -0.707149464407E-02 OK ( 0.12 sec) H2OandI-dangchang.inp -0.264972264737E+01 OK ( 22.89 sec) deca_cg.inp -0.710872118265616 OK ( 0.73 sec) deca_sc.inp -0.252779471272460 OK ( 0.81 sec) ethanol_cg.inp -0.092377428773621 OK ( 0.06 sec) ethanol_sc.inp -0.092377428770884 OK ( 0.10 sec) nacl_cg.inp -160.303854183949881 OK ( 3.27 sec) nacl_sc.inp -160.303854183861347 OK ( 5.84 sec) quartz_cg.inp 0.110910625643E+02 OK ( 14.74 sec) quartz_sc.inp 0.110910625668E+02 OK ( 15.96 sec) flibe.inp -0.117512040363E+01 OK ( 0.20 sec) fli_small1.inp 1.310083443876858 OK ( 0.04 sec) fli_small2.inp -0.280532103030175 OK ( 0.03 sec) fli_small3.inp -0.204261021617205 OK ( 0.03 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-03-06_20-31-19/tests/Fist/regtest-pol (125 of 261) done in 74.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-03-06_20-31-19/tests/Fist/regtest-3 (142 of 261) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-03-06_20-31-19/tests/QS/regtest-sparsity Ar-ref-1.inp -41.93881704587655 OK ( 1.07 sec) Ar-ref-2.inp -42.09263109461509 OK ( 1.36 sec) Ar-ref-3.inp -42.11488990470005 OK ( 10.10 sec) Ar-ref-4.inp -42.28547136845742 OK ( 13.34 sec) Ar-ref-5.inp -42.11488990470006 OK ( 4.37 sec) Ar-ref-6.inp -42.28547136845746 OK ( 4.88 sec) Ar-ref-7.inp -42.28547136845742 OK ( 4.55 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-03-06_20-31-19/tests/QS/regtest-sparsity (130 of 261) done in 45.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-03-06_20-31-19/tests/QS/regtest-hybrid-3 (143 of 261) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-03-06_20-31-19/tests/QS/regtest-ps-implicit-1-2 Ar_mixed_periodic_planar.inp -21.07466877797683 OK ( 7.36 sec) Ar_mixed_periodic_cuboidal.inp -21.07467013672599 OK ( 8.18 sec) Ar_mixed_periodic_cylindrical.inp -21.07466822209147 OK ( 9.65 sec) Ar_mixed_periodic_cylindrical_yaa_zaa.inp -21.07438626230290 OK ( 1.71 sec) Ar_neumann.inp -21.07453252008574 OK ( 21.47 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-03-06_20-31-19/tests/QS/regtest-ps-implicit-1-2 (127 of 261) done in 52.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-03-06_20-31-19/tests/Fist/regtest-excl-R (144 of 261) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-03-06_20-31-19/tests/QS/regtest-double-hybrid-3 H2O_B2PLYP_D3.inp -76.294950523319557 OK ( 6.28 sec) CH3_B2PLYP_allelec.inp -39.834792818663715 OK ( 13.57 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-03-06_20-31-19/tests/QS/regtest-double-hybrid-3 (137 of 261) done in 22.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-03-06_20-31-19/tests/QMMM/QS/regtest-3 (145 of 261) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-03-06_20-31-19/tests/SE/regtest-2-1 H2O-MNDO.inp -351.41062851273375 OK ( 0.05 sec) c2h4.inp -311.78373390456744 OK ( 0.17 sec) ch2o.inp -475.58698781898636 OK ( 0.10 sec) ch4.inp -180.05471494670982 OK ( 0.06 sec) ch4-restart.inp -180.05471494670991 OK ( 0.03 sec) h2o.inp -348.56201315272011 OK ( 0.31 sec) h2o_lsd.inp -348.56201315083575 OK ( 0.35 sec) h2op.inp -325.35457974557704 OK ( 0.10 sec) hcn.inp -346.49686119222838 OK ( 0.05 sec) hf.inp -499.98506659307861 OK ( 0.21 sec) nh4.inp -256.98965446201584 OK ( 0.13 sec) st.inp -2068.33296097919765 OK ( 0.93 sec) ch4-ot.inp -180.05385433112997 OK ( 0.30 sec) h2o_lsd-ot.inp -348.56201309940360 OK ( 5.28 sec) O-ROKS.inp -316.09951999999998 OK ( 0.03 sec) O2-ROKS.inp -641.56947944509795 OK ( 0.35 sec) NO2-ROKS.inp -746.41195758854087 OK ( 0.31 sec) hf_z.inp -499.28113628477752 OK ( 0.33 sec) h2o_meta.inp -0.127588615393E+02 OK ( 2.73 sec) H2O-PDDG.inp -327.87747718063753 OK ( 0.05 sec) b2h6_pm6.inp -191.26932146375464 OK ( 0.26 sec) ch2o_pm6.inp -440.23051289700760 OK ( 0.21 sec) hcn_pm6.inp -314.52868313880816 OK ( 0.25 sec) md.inp -233.396761017508425 OK ( 3.19 sec) O2-ROKS-PM6.inp -580.14588779285600 OK ( 0.43 sec) hcl.inp -279.22122951626676 OK ( 3.66 sec) hcl_ot.inp -279.22471953344194 OK ( 10.64 sec) hcl_z.inp -279.21403016786434 OK ( 2.79 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-03-06_20-31-19/tests/SE/regtest-2-1 (128 of 261) done in 52.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-03-06_20-31-19/tests/Fist/regtest-excl-G (146 of 261) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-03-06_20-31-19/tests/QS/regtest-dm-ls-scf-3 H2O-32-dftb-ls-7.inp -65.156508767453715 OK ( 0.43 sec) H2O-32-dftb-ls-8.inp -65.156509052448357 OK ( 0.42 sec) H2O-32-dftb-trs4-dyn.inp -32.574186126112366 OK ( 0.26 sec) H2_curvy-1.inp -27.808687287776721 OK ( 2.53 sec) H2_curvy-2.inp -27.808687287776717 OK ( 8.19 sec) H2_curvy-3.inp -27.808687287776728 OK ( 2.84 sec) H2O-chebyshev-01.inp -32.574187281046825 OK ( 1.37 sec) H2O-ewindow-01.inp -17.178459065026125 OK ( 7.47 sec) H2O-dft-ecube.inp -51.496123149380843 OK ( 5.07 sec) H2O-dipole.inp 0.48621123 OK ( 3.79 sec) H2O-restart-write.inp -51.496123149380850 OK ( 3.63 sec) H2O-restart-read.inp -51.496123418413525 OK ( 1.51 sec) H2O-restart-read-curvy.inp -51.496124073690233 OK ( 2.14 sec) H2O-curvy-prop.inp -17.163926787928460 OK ( 3.60 sec) H2O-dftb-tc2-1.inp -65.156509348969863 OK ( 0.38 sec) H2O-dftb-tc2-2.inp -65.156509348964960 OK ( 0.31 sec) ch4_DIIS-TRS4.inp -7.995026750654166 OK ( 1.12 sec) cho_DIIS-TRS4.inp -22.137028020221525 OK ( 1.70 sec) C_TRS4.inp -5.308658148265868 OK ( 47.86 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-03-06_20-31-19/tests/QS/regtest-dm-ls-scf-3 (117 of 261) done in 107.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-03-06_20-31-19/tests/ATOM/regtest-2 (147 of 261) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-03-06_20-31-19/tests/QS/regtest-admm-2 CH3-BP-CAUCHY_SUBSPACE.inp -7.36936246287979 OK ( 7.24 sec) CH3-BP-CAUCHY_SUBSPACE_OT_OFF.inp -7.40082080371468 OK ( 7.80 sec) CH3-BP-CAUCHY.inp -7.36936246287979 OK ( 7.78 sec) CH3-BP-CAUCHY_OT_OFF.inp -7.40082080371468 OK ( 8.44 sec) CH4-BP-MO_DIAG.inp -8.07859057522827 OK ( 4.69 sec) CH4-BP-MO_NO_DIAG.inp -8.07859057522827 OK ( 4.87 sec) CH4-BP-NONE.inp -8.07630758920519 OK ( 4.59 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-03-06_20-31-19/tests/QS/regtest-admm-2 (131 of 261) done in 51.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-03-06_20-31-19/tests/QS/regtest-lrigpw (148 of 261) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-03-06_20-31-19/tests/QS/regtest-ps-implicit-2-3 H2O_mixed_periodic_cuboidal.inp -17.23631232134920 OK ( 22.92 sec) H2O_mixed_periodic_cylindrical.inp -17.32193400042433 OK ( 13.01 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-03-06_20-31-19/tests/QS/regtest-ps-implicit-2-3 (138 of 261) done in 38.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-03-06_20-31-19/tests/QS/regtest-lrigpw-2 (149 of 261) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-03-06_20-31-19/tests/QS/regtest-md-extrap extrap-1.inp -34.29743922021616 OK ( 1.56 sec) extrap-2.inp -34.29743946995553 OK ( 1.67 sec) extrap-3.inp -34.29743946992232 OK ( 1.58 sec) extrap-4.inp -23.96820620699350 OK ( 1.95 sec) extrap-5.inp -34.29743946992078 OK ( 1.61 sec) extrap-6.inp -34.29743970375866 OK ( 1.57 sec) extrap-7.inp -24.76638357918747 OK ( 1.72 sec) extrap-8.inp -34.29743792263032 OK ( 1.42 sec) extrap-9.inp -34.29743942804631 OK ( 2.12 sec) extrap-10.inp -34.29743946992075 OK ( 1.70 sec) extrap-1-far.inp -34.03789069166147 OK ( 1.42 sec) extrap-2-far.inp -34.03789067208665 OK ( 1.33 sec) extrap-3-far.inp -34.03789067213850 OK ( 1.32 sec) extrap-4-far.inp -34.03789067210329 OK ( 1.28 sec) extrap-5-far.inp -34.03789067213826 OK ( 1.45 sec) extrap-6-far.inp -34.03789055570336 OK ( 1.46 sec) extrap-7-far.inp -34.03789064672596 OK ( 1.48 sec) extrap-8-far.inp -34.03789067213751 OK ( 1.41 sec) extrap-9-far.inp -34.03789088339538 OK ( 1.81 sec) extrap-10-far.inp -34.03789067213897 OK ( 1.39 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-03-06_20-31-19/tests/QS/regtest-md-extrap (136 of 261) done in 44.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-03-06_20-31-19/tests/QS/regtest-admm-3 (150 of 261) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-03-06_20-31-19/tests/QS/regtest-dft-vdw-corr-2 dftd3_t4.inp -0.02290735609940 OK ( 2.25 sec) dftd3_t5.inp -0.00012095226817 OK ( 2.04 sec) dftd3_t6.inp -84.2986351038 OK ( 4.11 sec) dftd3_t7.inp -84.2986244998 OK ( 4.50 sec) dftd3_t8.inp -0.00115782786021 OK ( 6.63 sec) dftd3_t9.inp -0.00115772641844 OK ( 2.56 sec) dftd3_t10.inp -0.00117296325816 OK ( 2.27 sec) dftd3_t11.inp -84.2986400085 OK ( 4.39 sec) dftd3_t12.inp -0.00117296325816 OK ( 2.48 sec) dftd3_t13.inp -0.00045037056834 OK ( 0.71 sec) dftd3_t14.inp -0.00022349123009 OK ( 0.68 sec) dftd3_t15.inp -0.00022349123009 OK ( 0.76 sec) argon-vdW-DF1.inp -85.04054534692293 OK ( 1.68 sec) argon-vdW-DF2.inp -85.20254545255042 OK ( 1.60 sec) argon-vdW-DF-cx.inp -84.54205188165935 OK ( 1.39 sec) argon-vdW-DF1-C09.inp -84.50117957603452 OK ( 1.61 sec) argon-vdW-DF-optB88.inp -84.83650261177549 OK ( 2.37 sec) argon-vdW-DF-optPBE.inp -84.83934531956021 OK ( 2.79 sec) argon-vdW-DF2-b86r.inp -84.62927314676057 OK ( 1.63 sec) argon-vdW-DF-cx0p.inp -42.30332492815149 OK ( 6.98 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-03-06_20-31-19/tests/QS/regtest-dft-vdw-corr-2 (129 of 261) done in 66.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-03-06_20-31-19/tests/QS/regtest-gw-cubic (151 of 261) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-03-06_20-31-19/tests/SE/regtest H2O-MNDO.inp -351.41062851273375 OK ( 0.06 sec) c2h4.inp -311.78373390456744 OK ( 0.10 sec) ch2o.inp -475.58698781898772 OK ( 0.13 sec) ch4.inp -180.05471494670982 OK ( 0.05 sec) ch4-restart.inp -180.05471494670991 OK ( 0.03 sec) h2o.inp -348.56201315272017 OK ( 0.20 sec) h2o_lsd.inp -348.56201315083570 OK ( 0.45 sec) h2op.inp -325.35457974557704 OK ( 0.08 sec) hcn.inp -346.49686119222838 OK ( 0.08 sec) hf.inp -499.98506659307873 OK ( 0.20 sec) nh4.inp -256.98965446201623 OK ( 0.10 sec) st.inp -2068.33296099743575 OK ( 0.85 sec) ch4-ot.inp -180.05385433112997 OK ( 0.28 sec) h2o_lsd-ot.inp -348.56201309940343 OK ( 5.31 sec) O-ROKS.inp -316.09951999999998 OK ( 0.03 sec) O2-ROKS.inp -641.56947944509727 OK ( 0.58 sec) NO2-ROKS.inp -746.41195754911394 OK ( 0.59 sec) c2h4_rm1.inp -306.76506723638983 OK ( 0.08 sec) h2op_2.inp -329.25843415610370 OK ( 1.02 sec) h2po4.inp -2630.34613336614620 OK ( 3.73 sec) geom.inp -5484.98115383718869 OK ( 5.86 sec) b2h6_pm6.inp -191.26932146375555 OK ( 0.22 sec) ch2o_pm6.inp -440.23051289700521 OK ( 0.20 sec) hcn_pm6.inp -314.52868313880845 OK ( 0.18 sec) H2O-MNDOD.inp -351.41062850631886 OK ( 0.29 sec) hcl.inp -277.98253318495529 OK ( 0.06 sec) brcl.inp -421.70439235613480 OK ( 0.09 sec) sih_x.inp -96.26092844300446 OK ( 0.06 sec) sih_y.inp -96.26092844300443 OK ( 0.07 sec) tio.inp -349.24954119989457 OK ( 0.08 sec) tio_noheader.inp -349.24954119989457 OK ( 0.10 sec) H2O-MNDO-si.inp -351.41062850810084 OK ( 0.04 sec) H2O-MNDO-si-nc.inp -351.41062851273375 OK ( 0.14 sec) h2o_gks.inp -312.50238362395930 OK ( 0.06 sec) h2o_gks_p.inp -312.50255232278170 OK ( 1.23 sec) h2o_gks_e.inp -312.28506268669219 OK ( 1.10 sec) ice-ewald-mol.inp -2502.02061965270150 OK ( 0.53 sec) ice-ewald-nomol.inp -2502.02061965270150 OK ( 0.60 sec) ice-ewald-r_cut.inp -2502.01852258319332 OK ( 0.52 sec) dimer_atprop.inp -697.08211512090179 OK ( 1.10 sec) h2o_vib.inp 1922.908930 OK ( 3.87 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-03-06_20-31-19/tests/SE/regtest (133 of 261) done in 55.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-03-06_20-31-19/tests/QS/regtest-double-hybrid-1 (152 of 261) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-03-06_20-31-19/tests/QS/regtest-admm-dm CH3-BP-McWeeny.inp -7.36936245523582 OK ( 8.42 sec) CH3-BP-NONE_DM.inp -7.36784986947981 OK ( 7.71 sec) CH3-BP-NONE_DM_OT_OFF.inp -7.39804787149084 OK ( 8.76 sec) CH4-BP-NONE_DM.inp -8.07630758920540 OK ( 4.80 sec) CH4-BP-NONE_DM_OT_OFF.inp -8.07712135364831 OK ( 5.33 sec) 2H2O-BLOCKED-NONE_DM.inp -34.07703448826019 OK ( 4.23 sec) H2+-BLOCKED-NONE_DM.inp -0.45795647554868 OK ( 5.30 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-03-06_20-31-19/tests/QS/regtest-admm-dm (135 of 261) done in 49.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-03-06_20-31-19/tests/QS/regtest-mp2-4 (153 of 261) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-03-06_20-31-19/tests/QS/regtest-dm-ls-scf-1 H2-big-1.inp -27.808422055039291 OK ( 1.87 sec) H2-big-2.inp -27.808422055526414 OK ( 1.76 sec) H2-big-3.inp -27.808586398678525 OK ( 1.78 sec) H2-big-4.inp -27.808505168773515 OK ( 1.92 sec) H2-big-5.inp -18.233645147453295 OK ( 0.83 sec) H2-big-6.inp -18.233645147453295 OK ( 0.64 sec) H2-big-7.inp -27.808422055039291 OK ( 3.50 sec) H2-big-8.inp -27.808422055039294 OK ( 3.04 sec) H2-big-9.inp -27.808395635729639 OK ( 1.79 sec) H2-big-10.inp -27.861568902805093 OK ( 7.88 sec) H2-big-11.inp -27.861590735271616 OK ( 14.98 sec) H2-big-12.inp -27.808422055039291 OK ( 1.64 sec) H2O-32-se-ls-2.inp -91.844809918019422 OK ( 1.48 sec) H2-big-nimages.inp -27.808422055039298 OK ( 1.74 sec) H2O-32-dftb-ls-2.inp -32.574187281046832 OK ( 0.33 sec) H2O-32-dftb-ls-2-2.inp -32.566467816537354 OK ( 0.91 sec) H2O-32-dftb-ls-3.inp -65.156508566365304 OK ( 0.34 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-03-06_20-31-19/tests/QS/regtest-dm-ls-scf-1 (134 of 261) done in 58.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-03-06_20-31-19/tests/QS/regtest-sym-3 (154 of 261) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-03-06_20-31-19/tests/QS/regtest-gpw-2-2 H2O-meta_kinds.inp -17.16166674842993 OK ( 4.82 sec) H2O-meta.inp -17.16168353866062 OK ( 4.57 sec) H2O-meta_res0.inp -17.16173774136892 OK ( 2.10 sec) H2O-meta_res1.inp -17.16200759021135 OK ( 1.24 sec) H2O-meta_res2.inp -17.16019189141376 OK ( 2.88 sec) H2O-meta_res3.inp -17.16211383662712 OK ( 2.73 sec) H2O-tpss.inp -34.47564039700801 OK ( 2.76 sec) H2O-tpss_new.inp -34.47564039700802 OK ( 2.43 sec) farming.inp - OK ( 4.19 sec) H2O-meta_coord.inp -0.171568202245E+02 OK ( 4.55 sec) H2O-meta_coord_1.inp -0.171612333222E+02 OK ( 2.65 sec) H2O-meta_coord_2.inp -0.171568200698E+02 OK ( 2.92 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-03-06_20-31-19/tests/QS/regtest-gpw-2-2 (139 of 261) done in 46.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-03-06_20-31-19/tests/QS/regtest-gpw-6-4 (155 of 261) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-03-06_20-31-19/tests/QS/regtest-epr-1 NO2-EPR-1.inp -0.133929E-02 OK ( 9.48 sec) NO2-EPR-2.inp -0.173885E-02 OK ( 10.47 sec) NO2-EPR-3.inp -0.140565E-02 OK ( 9.45 sec) NO2-EPR-keys-1.inp -0.137159E-02 OK ( 7.46 sec) H2Om.inp -75.90112324269101 OK ( 7.59 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-03-06_20-31-19/tests/QS/regtest-epr-1 (140 of 261) done in 48.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-03-06_20-31-19/tests/LIBTEST (156 of 261) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-03-06_20-31-19/tests/Fist/regtest-4 acn.inp -0.188181595734E+00 OK ( 1.30 sec) nh3-meta-1.inp 0.110355972496E+00 OK ( 0.79 sec) nh3-meta-ref.inp - OK ( 0.43 sec) nh3-meta-ref2.inp - OK ( 0.13 sec) nh3-meta-2.inp 0.103662033913E+00 OK ( 0.68 sec) ethene_colv0.inp 0.646389310857E-02 OK ( 0.76 sec) ethene_colv1.inp 0.646562668092E-02 OK ( 0.78 sec) ethene_colv1_npt.inp 0.171895688846E-02 OK ( 0.78 sec) ethene_colv2.inp 0.176743868470E-01 OK ( 0.78 sec) ethene_colv2_npt.inp 0.392783972534E-02 OK ( 0.79 sec) H2O-32_SPME_fp.inp -0.573500908078E+00 OK ( 1.18 sec) H2O-restraint.inp 0.160734238008E-02 OK ( 0.06 sec) ethene-restraint.inp 0.813931133124E-03 OK ( 0.28 sec) ethene-restraint2.inp 0.813931133125E-03 OK ( 0.28 sec) ethene-no-restraint.inp 0.800426170864E-03 OK ( 0.30 sec) ethene-ck-restraint.inp 0.800426170864E-03 OK ( 0.27 sec) H2O-restraint_3x3.inp 0.769155421055E-03 OK ( 0.07 sec) nh3-restraint4x6.inp 0.503664372190E-02 OK ( 0.27 sec) nh3-restraint-fixd.inp 0.276479131856E-02 OK ( 0.29 sec) loop.inp -0.110975214201E+01 OK ( 0.43 sec) pentadiene.inp 0.347129306924E-01 OK ( 0.17 sec) cyhex.inp 0.334467445119E-01 OK ( 0.19 sec) cycbut.inp 0.146699955633E+00 OK ( 0.18 sec) H2O-1.inp -0.170754712777E-03 OK ( 0.09 sec) H2O-2-mul0.inp -0.170754712777E-03 OK ( 0.10 sec) H2O-2-ovwr.inp -0.170754712777E-03 OK ( 0.10 sec) H2O-2-multi.inp -0.170754712777E-03 OK ( 0.10 sec) H2O-2-multi-pw.inp -0.170754712777E-03 OK ( 0.08 sec) h2o2_amber.inp 0.379102174525E-01 OK ( 0.07 sec) gly_amber.inp -0.734794690516E-02 OK ( 0.12 sec) mol_amber.inp -0.785339124023E-02 OK ( 0.11 sec) acn_respa.inp -0.161228239673E+00 OK ( 0.99 sec) nh3-restraint-fixd-2.inp 0.0010863072 OK ( 0.20 sec) nh3_wat-restraint-fixd-3.inp -0.0061030813 OK ( 0.47 sec) nh3_wat-restraint-fixd-4.inp -0.0061030820 OK ( 0.27 sec) nh3_bfgs.inp -0.0000637288 OK ( 0.24 sec) nh3_bfgs_r.inp -0.0000637306 OK ( 0.23 sec) ethene_colv1_growth.inp 0.124972876295E-01 OK ( 0.60 sec) ethene_colv1_growth_lim.inp 0.877162065278E-02 OK ( 0.66 sec) H2O-restraint_2.inp 0.200251478411E-03 OK ( 0.15 sec) H2O-restraint_2r.inp 0.232271778520E-03 OK ( 0.10 sec) nh3-meta-walks_1.inp 0.709668226001E-03 OK ( 0.68 sec) nh3-meta-walks_2.inp 0.116427166940E-01 OK ( 0.78 sec) nh3-meta-walks_1r.inp 0.955868401521E-02 OK ( 0.79 sec) nh3-meta-walks_2r.inp 0.146633526491E-01 OK ( 0.64 sec) H2O-meta-combine.inp 0.103117811762E-02 OK ( 0.18 sec) lewis.inp -25.423499443424976 OK ( 0.71 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-03-06_20-31-19/tests/Fist/regtest-4 (141 of 261) done in 46.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-03-06_20-31-19/tests/LIBTEST/libvori (157 of 261) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-03-06_20-31-19/tests/Fist/regtest-3 silicon_cluster.inp -14.0002460043 OK ( 0.22 sec) silicon_cluster_2.inp -0.141634971034E+02 OK ( 0.44 sec) silicon_cluster_3.inp -14.5034022524 OK ( 0.25 sec) silicon_cluster_4.inp -14.5520435455 OK ( 0.86 sec) silicon_cluster_5.inp -14.5662767168 OK ( 0.26 sec) silicon_cluster_6.inp -0.145636857875E+02 OK ( 0.46 sec) al2o3.inp -0.281494799779E+03 OK ( 1.01 sec) al2o3-res.inp -0.281518554272E+03 OK ( 2.81 sec) nh3_4x6.inp -0.609069034682E+00 OK ( 0.42 sec) nh3_4x6_npt.inp -0.612567635316E+00 OK ( 0.48 sec) nh3_dist.inp -0.609068776607E+00 OK ( 0.49 sec) nh3_dist_npt.inp -0.612567549412E+00 OK ( 0.58 sec) cu_eam_0.inp 0.165412608009751 OK ( 0.28 sec) cu_eam_1.inp -0.409714991820E+01 OK ( 0.26 sec) cu_eam_2.inp -0.409677836585E+01 OK ( 0.30 sec) cu_eam_3.inp -0.089118611086518 OK ( 3.22 sec) NaCl.inp -0.754271873807E+02 OK ( 0.48 sec) NaCl-H2O.inp -0.848001875280E+01 OK ( 0.47 sec) water_2_TS.inp -0.0007023080 OK ( 2.99 sec) water_2_TS_CG.inp -0.0034700359 OK ( 6.73 sec) argon.inp -0.0001787063 OK ( 2.38 sec) 2d_pot.inp -0.3565450054 OK ( 0.05 sec) ace_ala_nme.inp -0.1185300854 OK ( 0.44 sec) ace_ala_nme-ambconn.inp -0.1185300850 OK ( 0.39 sec) ace_ala_nme-amber.inp -0.1090707150 OK ( 0.05 sec) agpt.inp -0.292077327941E+01 OK ( 0.75 sec) flibe_nopol.inp 0.112600280917E-01 OK ( 0.16 sec) fli_nopol_small1.inp 2.935980450547099 OK ( 0.03 sec) fli_nopol_small2.inp 0.008731955712438 OK ( 0.02 sec) fli_nopol_small3.inp 0.000003641354401 OK ( 0.04 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-03-06_20-31-19/tests/Fist/regtest-3 (142 of 261) done in 46.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-03-06_20-31-19/tests/LIBTEST/libbqb (158 of 261) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-03-06_20-31-19/tests/QS/regtest-double-hybrid-1 H2O_B2PLYP_GPW.inp -17.155346227723232 OK ( 10.05 sec) H2O_B2PLYP.inp -76.294872753304560 OK ( 6.36 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-03-06_20-31-19/tests/QS/regtest-double-hybrid-1 (152 of 261) done in 19.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-03-06_20-31-19/tests/Fist/regtest-5-vib (159 of 261) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-03-06_20-31-19/tests/QMMM/QS/regtest-3 C4H10-qmmm-gauss-0.inp -27.99541166137156 OK ( 1.08 sec) C4H10-qmmm-gauss-1.inp -27.99615935897854 OK ( 0.63 sec) C4H10-qmmm-gauss-2.inp -14.5644203760 OK ( 0.79 sec) C4H10-qmmm-gauss-3.inp -16.28646466174840 OK ( 1.49 sec) C4H10-qmmm-gauss-4.inp -14.20640099563067 OK ( 1.58 sec) C4H10-qmmm-gauss-5.inp -14.20640099563067 OK ( 1.39 sec) C4H10-qmmm-gauss-6.inp -14.20640099562922 OK ( 1.52 sec) C4H10-qmmm-gauss-7.inp -14.93841856836975 OK ( 1.47 sec) C4H10-qmmm-gauss-9.inp -14.5593809076 OK ( 0.69 sec) C4H10-qmmm-gauss-10.inp -58.7819435511 OK ( 0.88 sec) C4H10-qmmm-gauss-11.inp -69.4186451942 OK ( 2.01 sec) C11H24-qmmm-gauss-0.inp -27.4305594836 OK ( 2.00 sec) sio2-qmmm-gauss-1.inp -487.25602648636431 OK ( 2.02 sec) sio2-qmmm-gauss-2.inp -487.31898448595405 OK ( 1.94 sec) sio2-qmmm-gauss-3.inp -488.02714102071297 OK ( 1.22 sec) constr.inp -28.2314151411 OK ( 3.91 sec) C4H10-qmmm-gauss-12.inp -14.20640099563048 OK ( 1.33 sec) constr_hb_mm.inp -30.72831524249982 OK ( 2.58 sec) constr_hb_qm.inp -30.55019251858397 OK ( 2.73 sec) water_3_dist.inp -0.171314409828E+02 OK ( 1.09 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-03-06_20-31-19/tests/QMMM/QS/regtest-3 (145 of 261) done in 43.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-03-06_20-31-19/tests/QS/regtest-hfx-stress (160 of 261) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-03-06_20-31-19/tests/QS/regtest-hybrid-3 CH3-hybrid-HSE06-lsd.inp -39.78495160223420 OK ( 7.97 sec) H2O-hybrid-b3lyp_shortcut.inp -76.37338940401857 OK ( 3.46 sec) H2O-hybrid-pbe0_shortcut.inp -76.31995335312672 OK ( 3.47 sec) Li-hybrid-rcam-b3lyp.inp -7.44607732702202 OK ( 7.77 sec) Ne-hybrid-rcam-b3lyp.inp -128.87260245500559 OK ( 2.61 sec) Li-hybrid-MCY3.inp -7.46323602712965 OK ( 11.89 sec) Ne-hybrid-MCY3.inp -128.86159937472047 OK ( 4.01 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-03-06_20-31-19/tests/QS/regtest-hybrid-3 (143 of 261) done in 46.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-03-06_20-31-19/tests/QS/regtest-admm-1 (161 of 261) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-03-06_20-31-19/tests/ATOM/regtest-2 H.inp -0.499999999830 OK ( 0.31 sec) He_1.inp -1.399307796698 OK ( 0.03 sec) He_2.inp -1.336212351224 OK ( 0.03 sec) He_3.inp -1.416270865184 OK ( 0.03 sec) He_5.inp -1.408879880907 OK ( 0.03 sec) F_1.inp -24.171954774816 OK ( 0.11 sec) F_2.inp -24.171954774816 OK ( 0.12 sec) F_3.inp -24.171954774816 OK ( 0.09 sec) F_4.inp -23.517790822115 OK ( 0.07 sec) F_5.inp -23.437623684262 OK ( 0.07 sec) U.inp -25598.253318868759 OK ( 7.17 sec) Ru.inp -15.9518066199 OK ( 2.74 sec) Ru_basis.inp -15.951806619855 OK ( 0.06 sec) Ru_conf.inp -15.9897774741 OK ( 5.19 sec) atom_1.inp -0.462506882641 OK ( 0.07 sec) atom_2.inp -0.356859139125 OK ( 0.06 sec) atom_3.inp -0.462506882641 OK ( 0.07 sec) atom_4.inp -0.146531730136 OK ( 0.08 sec) atom_5.inp -0.462506882641 OK ( 0.06 sec) atom_c1.inp -0.460470116001 OK ( 0.04 sec) atom_c2.inp -0.348633649362 OK ( 0.03 sec) atom_c3.inp -0.460470116001 OK ( 0.04 sec) atom_c4.inp -0.038182392054 OK ( 0.03 sec) atom_c5.inp -0.460470116001 OK ( 0.03 sec) slater_0.inp -2.847630187388 OK ( 0.02 sec) slater_1.inp -526.292493965898 OK ( 0.02 sec) slater_2.inp -24.243036046108 OK ( 0.34 sec) slater_3.inp -2.838751324071 OK ( 0.01 sec) slater_4.inp 8.063992740899 OK ( 0.03 sec) slater_5.inp 109583.1142107928 OK ( 0.05 sec) slater_6.inp 3762956.0627791435 OK ( 0.18 sec) slater_7.inp -2.8616551247 OK ( 0.90 sec) slater_8.inp -0.1875976021 OK ( 0.07 sec) slater_9.inp -525.7615443522 OK ( 0.28 sec) slater_10.inp -2.841058209720 OK ( 0.01 sec) Hg.inp -19601.624766751072 OK ( 3.58 sec) C.inp -37.799871796427 OK ( 0.27 sec) C_ADMM.inp -37.758721798836 OK ( 0.17 sec) C_tpss.inp -37.801438870459 OK ( 0.37 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-03-06_20-31-19/tests/ATOM/regtest-2 (147 of 261) done in 44.00 sec >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-03-06_20-31-19/tests/Fist/regtest-excl-R ethanol_both_rcut10.0_e1-1_v1-1___R.inp -0.067825285296427 OK ( 0.18 sec) ethanol_both_rcut10.0_e1-1_v1-1_R_R.inp -0.051399456590100 OK ( 0.17 sec) ethanol_both_rcut10.0_e1-1_v1-1_RSR.inp -0.041787424987134 OK ( 0.17 sec) ethanol_both_rcut10.0_e1-1_v1-1__SR.inp -0.058213303930123 OK ( 0.20 sec) ethanol_both_rcut10.0_e1-1_v1-2___R.inp -0.052519373486897 OK ( 0.18 sec) ethanol_both_rcut10.0_e1-1_v1-2_R_R.inp -0.036093544780570 OK ( 0.20 sec) ethanol_both_rcut10.0_e1-1_v1-2_RSR.inp -0.026486128601906 OK ( 0.14 sec) ethanol_both_rcut10.0_e1-1_v1-2__SR.inp -0.042912007544895 OK ( 0.19 sec) ethanol_both_rcut10.0_e1-1_v1-3___R.inp -0.049870722395851 OK ( 0.15 sec) ethanol_both_rcut10.0_e1-1_v1-3_R_R.inp -0.033444893689524 OK ( 0.18 sec) ethanol_both_rcut10.0_e1-1_v1-3_RSR.inp -0.023840809773987 OK ( 0.19 sec) ethanol_both_rcut10.0_e1-1_v1-3__SR.inp -0.040266688716976 OK ( 0.18 sec) ethanol_both_rcut10.0_e1-1_v1-4___R.inp -0.049784586698598 OK ( 0.20 sec) ethanol_both_rcut10.0_e1-1_v1-4_R_R.inp -0.033358757992271 OK ( 0.19 sec) ethanol_both_rcut10.0_e1-1_v1-4_RSR.inp -0.023754819592293 OK ( 0.17 sec) ethanol_both_rcut10.0_e1-1_v1-4__SR.inp -0.040180698535281 OK ( 0.17 sec) ethanol_both_rcut10.0_e1-2_v1-1___R.inp -0.039767406255664 OK ( 0.19 sec) ethanol_both_rcut10.0_e1-2_v1-1_R_R.inp -0.035534664456785 OK ( 0.22 sec) ethanol_both_rcut10.0_e1-2_v1-1_RSR.inp -0.028039341778118 OK ( 0.17 sec) ethanol_both_rcut10.0_e1-2_v1-1__SR.inp -0.032272133723720 OK ( 0.18 sec) ethanol_both_rcut10.0_e1-2_v1-2___R.inp -0.024461494446134 OK ( 0.18 sec) ethanol_both_rcut10.0_e1-2_v1-2_R_R.inp -0.020228752647254 OK ( 0.20 sec) ethanol_both_rcut10.0_e1-2_v1-2_RSR.inp -0.012738045392889 OK ( 0.18 sec) ethanol_both_rcut10.0_e1-2_v1-2__SR.inp -0.016970837338492 OK ( 0.17 sec) ethanol_both_rcut10.0_e1-2_v1-3___R.inp -0.021812843355088 OK ( 0.17 sec) ethanol_both_rcut10.0_e1-2_v1-3_R_R.inp -0.017580101556208 OK ( 0.20 sec) ethanol_both_rcut10.0_e1-2_v1-3_RSR.inp -0.010092726564970 OK ( 0.19 sec) ethanol_both_rcut10.0_e1-2_v1-3__SR.inp -0.014325518510573 OK ( 0.17 sec) ethanol_both_rcut10.0_e1-2_v1-4___R.inp -0.021726707657834 OK ( 0.18 sec) ethanol_both_rcut10.0_e1-2_v1-4_R_R.inp -0.017493965858955 OK ( 0.19 sec) ethanol_both_rcut10.0_e1-2_v1-4_RSR.inp -0.010006736383276 OK ( 0.15 sec) ethanol_both_rcut10.0_e1-2_v1-4__SR.inp -0.014239528328878 OK ( 0.21 sec) ethanol_both_rcut10.0_e1-3_v1-1___R.inp -0.025238485847246 OK ( 0.17 sec) ethanol_both_rcut10.0_e1-3_v1-1_R_R.inp -0.023779619348268 OK ( 0.14 sec) ethanol_both_rcut10.0_e1-3_v1-1_RSR.inp -0.019459360010946 OK ( 0.17 sec) ethanol_both_rcut10.0_e1-3_v1-1__SR.inp -0.020918276566842 OK ( 0.18 sec) ethanol_both_rcut10.0_e1-3_v1-2___R.inp -0.009932574037716 OK ( 0.19 sec) ethanol_both_rcut10.0_e1-3_v1-2_R_R.inp -0.008473707538738 OK ( 0.20 sec) ethanol_both_rcut10.0_e1-3_v1-2_RSR.inp -0.004158063625718 OK ( 0.16 sec) ethanol_both_rcut10.0_e1-3_v1-2__SR.inp -0.005616980181613 OK ( 0.17 sec) ethanol_both_rcut10.0_e1-3_v1-3___R.inp -0.007283922946670 OK ( 0.14 sec) ethanol_both_rcut10.0_e1-3_v1-3_R_R.inp -0.005825056447692 OK ( 0.15 sec) ethanol_both_rcut10.0_e1-3_v1-3_RSR.inp -0.001512744797799 OK ( 0.18 sec) ethanol_both_rcut10.0_e1-3_v1-3__SR.inp -0.002971661353694 OK ( 0.17 sec) ethanol_both_rcut10.0_e1-3_v1-4___R.inp -0.007197787249416 OK ( 0.16 sec) ethanol_both_rcut10.0_e1-3_v1-4_R_R.inp -0.005738920750438 OK ( 0.16 sec) ethanol_both_rcut10.0_e1-3_v1-4_RSR.inp -0.001426754616104 OK ( 0.17 sec) ethanol_both_rcut10.0_e1-3_v1-4__SR.inp -0.002885671172000 OK ( 0.18 sec) ethanol_both_rcut10.0_e1-4_v1-1___R.inp -0.017731465537833 OK ( 0.15 sec) ethanol_both_rcut10.0_e1-4_v1-1_R_R.inp -0.017738173247161 OK ( 0.15 sec) ethanol_both_rcut10.0_e1-4_v1-1_RSR.inp -0.016063799952427 OK ( 0.15 sec) ethanol_both_rcut10.0_e1-4_v1-1__SR.inp -0.016057142300378 OK ( 0.17 sec) ethanol_both_rcut10.0_e1-4_v1-2___R.inp -0.002425553728303 OK ( 0.16 sec) ethanol_both_rcut10.0_e1-4_v1-2_R_R.inp -0.002432261437631 OK ( 0.17 sec) ethanol_both_rcut10.0_e1-4_v1-2_RSR.inp -0.000762503567198 OK ( 0.18 sec) ethanol_both_rcut10.0_e1-4_v1-2__SR.inp -0.000755845915150 OK ( 0.18 sec) ethanol_both_rcut10.0_e1-4_v1-3___R.inp 0.000223097362743 OK ( 0.18 sec) ethanol_both_rcut10.0_e1-4_v1-3_R_R.inp 0.000216389653415 OK ( 0.18 sec) ethanol_both_rcut10.0_e1-4_v1-3_RSR.inp 0.001882815260721 OK ( 0.18 sec) ethanol_both_rcut10.0_e1-4_v1-3__SR.inp 0.001889472912769 OK ( 0.17 sec) ethanol_both_rcut10.0_e1-4_v1-4___R.inp 0.000309233059997 OK ( 0.19 sec) ethanol_both_rcut10.0_e1-4_v1-4_R_R.inp 0.000302525350669 OK ( 0.18 sec) ethanol_both_rcut10.0_e1-4_v1-4_RSR.inp 0.001968805442415 OK ( 0.19 sec) ethanol_both_rcut10.0_e1-4_v1-4__SR.inp 0.001975463094463 OK ( 0.18 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-03-06_20-31-19/tests/Fist/regtest-excl-R (144 of 261) done in 46.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-03-06_20-31-19/tests/QS/regtest-sym-4 (162 of 261) Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-03-06_20-31-19/tests/QS/regtest-sym-2 (163 of 261) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-03-06_20-31-19/tests/Fist/regtest-excl-G ethanol_both_rcut10.0_e1-1_v1-1___G.inp -0.063879789065085 OK ( 0.18 sec) ethanol_both_rcut10.0_e1-1_v1-1_R_G.inp -0.047447252649433 OK ( 0.17 sec) ethanol_both_rcut10.0_e1-1_v1-1_RSG.inp -0.041088956064663 OK ( 0.17 sec) ethanol_both_rcut10.0_e1-1_v1-1__SG.inp -0.057521492659697 OK ( 0.18 sec) ethanol_both_rcut10.0_e1-1_v1-2___G.inp -0.048573877255555 OK ( 0.18 sec) ethanol_both_rcut10.0_e1-1_v1-2_R_G.inp -0.032141340839903 OK ( 0.19 sec) ethanol_both_rcut10.0_e1-1_v1-2_RSG.inp -0.025787659679435 OK ( 0.19 sec) ethanol_both_rcut10.0_e1-1_v1-2__SG.inp -0.042220196274469 OK ( 0.18 sec) ethanol_both_rcut10.0_e1-1_v1-3___G.inp -0.045925226164509 OK ( 0.18 sec) ethanol_both_rcut10.0_e1-1_v1-3_R_G.inp -0.029492689748857 OK ( 0.19 sec) ethanol_both_rcut10.0_e1-1_v1-3_RSG.inp -0.023142340851516 OK ( 0.17 sec) ethanol_both_rcut10.0_e1-1_v1-3__SG.inp -0.039574877446549 OK ( 0.19 sec) ethanol_both_rcut10.0_e1-1_v1-4___G.inp -0.045839090467255 OK ( 0.18 sec) ethanol_both_rcut10.0_e1-1_v1-4_R_G.inp -0.029406554051603 OK ( 0.17 sec) ethanol_both_rcut10.0_e1-1_v1-4_RSG.inp -0.023056350669822 OK ( 0.17 sec) ethanol_both_rcut10.0_e1-1_v1-4__SG.inp -0.039488887264855 OK ( 0.14 sec) ethanol_both_rcut10.0_e1-2_v1-1___G.inp -0.035821910024322 OK ( 0.16 sec) ethanol_both_rcut10.0_e1-2_v1-1_R_G.inp -0.031582460516117 OK ( 0.19 sec) ethanol_both_rcut10.0_e1-2_v1-1_RSG.inp -0.027340872855647 OK ( 0.17 sec) ethanol_both_rcut10.0_e1-2_v1-1__SG.inp -0.031580322453294 OK ( 0.18 sec) ethanol_both_rcut10.0_e1-2_v1-2___G.inp -0.020515998214792 OK ( 0.16 sec) ethanol_both_rcut10.0_e1-2_v1-2_R_G.inp -0.016276548706587 OK ( 0.15 sec) ethanol_both_rcut10.0_e1-2_v1-2_RSG.inp -0.012039576470418 OK ( 0.17 sec) ethanol_both_rcut10.0_e1-2_v1-2__SG.inp -0.016279026068066 OK ( 0.17 sec) ethanol_both_rcut10.0_e1-2_v1-3___G.inp -0.017867347123746 OK ( 0.14 sec) ethanol_both_rcut10.0_e1-2_v1-3_R_G.inp -0.013627897615541 OK ( 0.17 sec) ethanol_both_rcut10.0_e1-2_v1-3_RSG.inp -0.009394257642499 OK ( 0.16 sec) ethanol_both_rcut10.0_e1-2_v1-3__SG.inp -0.013633707240146 OK ( 0.19 sec) ethanol_both_rcut10.0_e1-2_v1-4___G.inp -0.017781211426492 OK ( 0.18 sec) ethanol_both_rcut10.0_e1-2_v1-4_R_G.inp -0.013541761918287 OK ( 0.18 sec) ethanol_both_rcut10.0_e1-2_v1-4_RSG.inp -0.009308267460805 OK ( 0.18 sec) ethanol_both_rcut10.0_e1-2_v1-4__SG.inp -0.013547717058452 OK ( 0.19 sec) ethanol_both_rcut10.0_e1-3_v1-1___G.inp -0.021292989615903 OK ( 0.16 sec) ethanol_both_rcut10.0_e1-3_v1-1_R_G.inp -0.019827415407600 OK ( 0.19 sec) ethanol_both_rcut10.0_e1-3_v1-1_RSG.inp -0.018760891088475 OK ( 0.17 sec) ethanol_both_rcut10.0_e1-3_v1-1__SG.inp -0.020226465296415 OK ( 0.17 sec) ethanol_both_rcut10.0_e1-3_v1-2___G.inp -0.005987077806373 OK ( 0.17 sec) ethanol_both_rcut10.0_e1-3_v1-2_R_G.inp -0.004521503598070 OK ( 0.17 sec) ethanol_both_rcut10.0_e1-3_v1-2_RSG.inp -0.003459594703247 OK ( 0.16 sec) ethanol_both_rcut10.0_e1-3_v1-2__SG.inp -0.004925168911187 OK ( 0.17 sec) ethanol_both_rcut10.0_e1-3_v1-3___G.inp -0.003338426715327 OK ( 0.17 sec) ethanol_both_rcut10.0_e1-3_v1-3_R_G.inp -0.001872852507024 OK ( 0.18 sec) ethanol_both_rcut10.0_e1-3_v1-3_RSG.inp -0.000814275875328 OK ( 0.15 sec) ethanol_both_rcut10.0_e1-3_v1-3__SG.inp -0.002279850083268 OK ( 0.14 sec) ethanol_both_rcut10.0_e1-3_v1-4___G.inp -0.003252291018073 OK ( 0.17 sec) ethanol_both_rcut10.0_e1-3_v1-4_R_G.inp -0.001786716809771 OK ( 0.17 sec) ethanol_both_rcut10.0_e1-3_v1-4_RSG.inp -0.000728285693633 OK ( 0.15 sec) ethanol_both_rcut10.0_e1-3_v1-4__SG.inp -0.002193859901574 OK ( 0.19 sec) ethanol_both_rcut10.0_e1-4_v1-1___G.inp -0.013785969306490 OK ( 0.12 sec) ethanol_both_rcut10.0_e1-4_v1-1_R_G.inp -0.013785969306494 OK ( 0.14 sec) ethanol_both_rcut10.0_e1-4_v1-1_RSG.inp -0.015365331029956 OK ( 0.17 sec) ethanol_both_rcut10.0_e1-4_v1-1__SG.inp -0.015365331029952 OK ( 0.17 sec) ethanol_both_rcut10.0_e1-4_v1-2___G.inp 0.001519942503040 OK ( 0.18 sec) ethanol_both_rcut10.0_e1-4_v1-2_R_G.inp 0.001519942503036 OK ( 0.18 sec) ethanol_both_rcut10.0_e1-4_v1-2_RSG.inp -0.000064034644727 OK ( 0.17 sec) ethanol_both_rcut10.0_e1-4_v1-2__SG.inp -0.000064034644724 OK ( 0.16 sec) ethanol_both_rcut10.0_e1-4_v1-3___G.inp 0.004168593594086 OK ( 0.14 sec) ethanol_both_rcut10.0_e1-4_v1-3_R_G.inp 0.004168593594083 OK ( 0.17 sec) ethanol_both_rcut10.0_e1-4_v1-3_RSG.inp 0.002581284183192 OK ( 0.17 sec) ethanol_both_rcut10.0_e1-4_v1-3__SG.inp 0.002581284183195 OK ( 0.16 sec) ethanol_both_rcut10.0_e1-4_v1-4___G.inp 0.004254729291340 OK ( 0.20 sec) ethanol_both_rcut10.0_e1-4_v1-4_R_G.inp 0.004254729291336 OK ( 0.20 sec) ethanol_both_rcut10.0_e1-4_v1-4_RSG.inp 0.002667274364886 OK ( 0.17 sec) ethanol_both_rcut10.0_e1-4_v1-4__SG.inp 0.002667274364889 OK ( 0.18 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-03-06_20-31-19/tests/Fist/regtest-excl-G (146 of 261) done in 46.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-03-06_20-31-19/tests/QS/regtest-gapw-3 (164 of 261) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-03-06_20-31-19/tests/QS/regtest-mp2-4 H2O_NO_HFX.inp -17.253519557462248 OK ( 11.08 sec) H2O_ADMM_MP2.inp -17.098151921340921 OK ( 15.27 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-03-06_20-31-19/tests/QS/regtest-mp2-4 (153 of 261) done in 29.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-03-06_20-31-19/tests/QS/regtest-sym-5 (165 of 261) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-03-06_20-31-19/tests/QS/regtest-sym-3 c_27_CdPt3.inp - OK ( 0.05 sec) c_27_CdSb.inp - OK ( 0.06 sec) c_27_Cementite.inp - OK ( 0.13 sec) c_27_CNCl.inp - OK ( 0.05 sec) c_27_Co2Si.inp - OK ( 0.07 sec) c_27_CrB.inp - OK ( 0.04 sec) c_27_Cu3Sb.inp - OK ( 0.04 sec) c_27_CuSbS2.inp - OK ( 0.07 sec) c_27_CuTe.inp - OK ( 0.03 sec) c_27_Fe2C.inp - OK ( 0.04 sec) c_27_FeB.inp - OK ( 0.08 sec) c_27_FeS2.inp - OK ( 0.06 sec) c_27_Ga3Pt5.inp - OK ( 0.06 sec) c_27_GeS.inp - OK ( 0.05 sec) c_27_gPu.inp - OK ( 0.03 sec) c_27_HgCl2.inp - OK ( 0.06 sec) c_27_I2.inp - OK ( 0.02 sec) c_27_KCNS.inp - OK ( 0.07 sec) c_27_MgB2C2.inp - OK ( 0.17 sec) c_27_MgB4.inp - OK ( 0.13 sec) c_27_MnP.inp - OK ( 0.07 sec) c_27_MoPt2.inp - OK ( 0.05 sec) c_27_PbCl2.inp - OK ( 0.05 sec) c_27_PtSn4.inp - OK ( 0.05 sec) c_27_ReSi2.inp - OK ( 0.05 sec) c_27_Sb2O3.inp - OK ( 0.11 sec) c_27_Sb2S3.inp - OK ( 0.09 sec) c_27_sGa.inp - OK ( 0.03 sec) c_27_SnS.inp - OK ( 0.04 sec) c_27_SSi2.inp - OK ( 0.04 sec) c_27_TiO2.inp - OK ( 0.14 sec) c_27_TiS2.inp - OK ( 0.04 sec) c_27_TlF.inp - OK ( 0.04 sec) c_28_aHg.inp - OK ( 0.03 sec) c_28_arsenic.inp - OK ( 0.03 sec) c_28_bPo.inp - OK ( 0.03 sec) c_28_CO.inp - OK ( 0.04 sec) c_28_corundum.inp - OK ( 0.09 sec) c_28_CoU.inp - OK ( 0.05 sec) c_28_CuPt.inp - OK ( 0.04 sec) c_28_Ga4Ni.inp - OK ( 0.11 sec) c_28_NH3.inp - OK ( 0.10 sec) c_28_NiSSb.inp - OK ( 0.06 sec) c_29_Al12W.inp - OK ( 0.08 sec) c_29_aN2.inp - OK ( 0.07 sec) c_29_BC8.inp - OK ( 0.05 sec) c_29_bixbyite.inp - OK ( 0.27 sec) c_29_SC16.inp - OK ( 0.05 sec) c_29_skutterudite.inp - OK ( 0.09 sec) c_2_aPu.inp - OK ( 0.10 sec) c_2_Cf.inp - OK ( 0.04 sec) c_2_P2I4.inp - OK ( 0.03 sec) c_31_aMn.inp - OK ( 0.22 sec) c_31_AsCu3S4.inp - OK ( 0.05 sec) c_31_C3Pu2.inp - OK ( 0.12 sec) c_31_cl16.inp - OK ( 0.07 sec) c_31_Cu5Zn8.inp - OK ( 0.14 sec) c_31_Fe4C.inp - OK ( 0.06 sec) c_31_MgAgAs.inp - OK ( 0.09 sec) c_31_MgSnCu4.inp - OK ( 0.09 sec) c_31_SiF4.inp - OK ( 0.04 sec) c_31_sulvanite.inp - OK ( 0.04 sec) c_31_zincblende.inp - OK ( 0.06 sec) c_32_Ag2O.inp - OK ( 0.07 sec) c_32_aPo.inp - OK ( 0.04 sec) c_32_aReO3.inp - OK ( 0.07 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-03-06_20-31-19/tests/QS/regtest-sym-3 (154 of 261) done in 39.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-03-06_20-31-19/tests/QS/regtest-ri-laplace-mp2 (166 of 261) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-03-06_20-31-19/tests/QS/regtest-gpw-6-4 c8_kerker_gapw.inp -42.05131513664179 OK ( 2.10 sec) c8_broy.inp -43.77621008751700 OK ( 2.69 sec) c8_broy_gop.inp -44.22132785400949 OK ( 5.12 sec) c8_broy_gapw.inp -41.31719460954771 OK ( 4.22 sec) c8_broy_gapw_gop.inp -41.82739236900916 OK ( 9.03 sec) Ne_nlcc_md.inp -70.15254024270526 OK ( 5.14 sec) c8_broy_elpa.inp -43.77621008751439 OK ( 2.49 sec) Ne_GAPW_nlcc_md.inp -70.17028025545700 OK ( 4.24 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-03-06_20-31-19/tests/QS/regtest-gpw-6-4 (155 of 261) done in 41.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-03-06_20-31-19/tests/QS/regtest-sym-1 (167 of 261) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-03-06_20-31-19/tests/LIBTEST/libvori test_01.inp - OK ( 13.36 sec) test_02.inp - OK ( 21.46 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-03-06_20-31-19/tests/LIBTEST/libvori (157 of 261) done in 37.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-03-06_20-31-19/tests/QS/regtest-rpa-cubic-scaling (168 of 261) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-03-06_20-31-19/tests/Fist/regtest-5-vib wat_freq.inp 1736.710173 OK ( 0.13 sec) wat_freq_norot.inp 1736.710173 OK ( 0.13 sec) wat_freq_freeze.inp -37.593284 OK ( 0.09 sec) wat_mode_sel.inp - OK ( 0.12 sec) wat_mode_sel_range.inp - OK ( 0.09 sec) wat_md_vib_init.inp 165.643771 OK ( 0.06 sec) ethene-vib-mode-sel-int.inp 0.005710 OK ( 0.40 sec) N3dye_geoopt.inp 0.5616272352 OK ( 15.43 sec) N3dye_vib_bfgs.inp 1503.826903 OK ( 3.36 sec) N3dye_vib_bfgs2.inp 1721.151831 OK ( 1.23 sec) N3dye_vib_inv_atoms.inp 1434.154489 OK ( 1.32 sec) N3dye_vib_restart_vec3.inp 1720.504985 OK ( 1.31 sec) N3dye_vib_restart_vec2.inp 1434.156631 OK ( 0.29 sec) N3dye_vib_restart_vec.inp 1720.504999 OK ( 1.21 sec) N3dye_vib_restart_vec4.inp 1720.506967 OK ( 0.25 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-03-06_20-31-19/tests/Fist/regtest-5-vib (159 of 261) done in 34.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-03-06_20-31-19/tests/QS/regtest-cdft-4-3 (169 of 261) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-03-06_20-31-19/tests/QS/regtest-admm-3 CH4-BP-NONE_OT_OFF.inp -8.07712136198522 OK ( 5.24 sec) CH4-BP-CAUCHY_SUBSPACE.inp -8.07859057522828 OK ( 5.02 sec) CH4-BP-CAUCHY_SUBSPACE_OT_OFF.inp -8.07921185105880 OK ( 5.34 sec) CH4-BP-CAUCHY.inp -8.07859057522827 OK ( 4.79 sec) CH4-BP-CAUCHY_OT_OFF.inp -8.07921185105880 OK ( 5.44 sec) H2+-BLOCKED-PURIFY-OFF.inp -0.45795647554868 OK ( 5.65 sec) H2+-BLOCKED-PURIFY-FULL.inp -0.49529003718871 OK ( 5.30 sec) admm_dbcsr_thread_dist.inp -217.92581915043300 OK ( 14.18 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-03-06_20-31-19/tests/QS/regtest-admm-3 (150 of 261) done in 56.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-03-06_20-31-19/tests/Fist/regtest-1-2 (170 of 261) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-03-06_20-31-19/tests/QS/regtest-gapw-3 CO.inp -113.27555193628872 OK ( 3.16 sec) CO_xastpxhh.inp -103.60211898341170 OK ( 8.26 sec) CO_xastpval.inp -113.27555193676108 OK ( 0.67 sec) CO_xastpxhh_loclist.inp -89.94440214385976 OK ( 1.42 sec) CO_xes_core1homo0.inp -112.77416154443729 OK ( 3.95 sec) CO_xes_core0.5.inp -103.51266887220281 OK ( 7.35 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-03-06_20-31-19/tests/QS/regtest-gapw-3 (164 of 261) done in 29.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-03-06_20-31-19/tests/Fist/regtest-1-3 (171 of 261) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-03-06_20-31-19/tests/QS/regtest-lrigpw H2He_tz2p_lri.inp -3.85505731283321 OK ( 9.81 sec) H2_tz2p_lri_diag.inp -1.05776908391711 OK ( 4.00 sec) H2_tz2p_lri_ot.inp -1.10263848158492 OK ( 3.73 sec) O2_opt_lribas.inp 0.0001055025 OK ( 4.04 sec) O2_opt_lribas_contract.inp 0.0107132670 OK ( 3.70 sec) O2_debug_ints.inp - OK ( 4.26 sec) H2O_lri_stress.inp -17.14960221355614 OK ( 2.55 sec) H2O_lri_inv_autoselect.inp -17.14529622380644 OK ( 1.19 sec) H2O_lri_shg.inp -10.25090613732705 OK ( 1.73 sec) H2O_lri_molopt.inp -17.16069009248268 OK ( 11.79 sec) H2O_lri_ppl.inp 0.00096169 OK ( 10.47 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-03-06_20-31-19/tests/QS/regtest-lrigpw (148 of 261) done in 64.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-03-06_20-31-19/tests/QS/regtest-rtp-2 (172 of 261) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-03-06_20-31-19/tests/LIBTEST/libbqb test_01.inp - OK ( 43.22 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-03-06_20-31-19/tests/LIBTEST/libbqb (158 of 261) done in 44.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-03-06_20-31-19/tests/QS/regtest-gpw-6-3 (173 of 261) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-03-06_20-31-19/tests/QS/regtest-sym-5 c_8_aquartz.inp - OK ( 0.07 sec) c_8_Fe2P.inp - OK ( 0.06 sec) c_8_gSe.inp - OK ( 0.02 sec) c_8_Ni3S2.inp - OK ( 0.05 sec) c_9_LiNbO3.inp - OK ( 0.07 sec) c_9_moissanite.inp - OK ( 0.06 sec) c_9_NiS.inp - OK ( 0.04 sec) c_s24_CrCl3.inp - OK ( 0.12 sec) G_C1.inp - OK ( 0.02 sec) G_C2h.inp - OK ( 0.01 sec) G_C2.inp - OK ( 0.02 sec) G_C2v.inp - OK ( 0.01 sec) G_C3h.inp - OK ( 0.02 sec) G_C3.inp - OK ( 0.02 sec) G_C3v.inp - OK ( 0.02 sec) G_C4h.inp - OK ( 0.01 sec) G_C4.inp - OK ( 0.02 sec) G_C4v.inp - OK ( 0.01 sec) G_C5h.inp - OK ( 0.02 sec) G_C5.inp - OK ( 0.02 sec) G_C5v.inp - OK ( 0.02 sec) G_C6h.inp - OK ( 0.01 sec) G_C6.inp - OK ( 0.01 sec) G_C6v.inp - OK ( 0.02 sec) G_C7h.inp - OK ( 0.02 sec) G_C7.inp - OK ( 0.02 sec) G_C7v.inp - OK ( 0.02 sec) G_C8h.inp - OK ( 0.02 sec) G_C8.inp - OK ( 0.02 sec) G_C8v.inp - OK ( 0.02 sec) G_Ci.inp - OK ( 0.02 sec) G_Cinfv.inp - OK ( 0.02 sec) G_Cs.inp - OK ( 0.01 sec) G_D2d.inp - OK ( 0.01 sec) G_D2h.inp - OK ( 0.02 sec) G_D2.inp - OK ( 0.01 sec) G_D3d.inp - OK ( 0.01 sec) G_D3h.inp - OK ( 0.02 sec) G_D3.inp - OK ( 0.01 sec) G_D4d.inp - OK ( 0.02 sec) G_D4h.inp - OK ( 0.02 sec) G_D4.inp - OK ( 0.02 sec) G_D5d.inp - OK ( 0.02 sec) G_D5h.inp - OK ( 0.02 sec) G_D5.inp - OK ( 0.02 sec) G_D6d.inp - OK ( 0.01 sec) G_D6h.inp - OK ( 0.01 sec) G_D6.inp - OK ( 0.02 sec) G_D7d.inp - OK ( 0.02 sec) G_D7h.inp - OK ( 0.02 sec) G_D7.inp - OK ( 0.02 sec) G_D8d.inp - OK ( 0.01 sec) G_D8h.inp - OK ( 0.02 sec) G_D8.inp - OK ( 0.02 sec) G_Dinfh.inp - OK ( 0.01 sec) G_Ih.inp - OK ( 0.02 sec) G_I.inp - OK ( 0.06 sec) G_Kh.inp - OK ( 0.01 sec) G_Oh.inp - OK ( 0.01 sec) G_O.inp - OK ( 0.02 sec) G_S4.inp - OK ( 0.01 sec) G_S6.inp - OK ( 0.02 sec) G_S8.inp - OK ( 0.02 sec) G_Td.inp - OK ( 0.01 sec) G_Th.inp - OK ( 0.03 sec) G_T.inp - OK ( 0.01 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-03-06_20-31-19/tests/QS/regtest-sym-5 (165 of 261) done in 36.00 sec >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-03-06_20-31-19/tests/QS/regtest-sym-2 c_17_PtS.inp - OK ( 0.06 sec) c_17_rutile.inp - OK ( 0.09 sec) c_17_sCrFe.inp - OK ( 0.22 sec) c_17_SeTl.inp - OK ( 0.06 sec) c_17_Si2U3.inp - OK ( 0.07 sec) c_17_SiU3.inp - OK ( 0.07 sec) c_17_TCC.inp - OK ( 0.08 sec) c_17_ThH2.inp - OK ( 0.05 sec) c_17_V4Zn5.inp - OK ( 0.09 sec) c_17_zircon.inp - OK ( 0.11 sec) c_1_AsKSe2.inp - OK ( 0.06 sec) c_1_FeS2.inp - OK ( 0.07 sec) c_21_bainite.inp - OK ( 0.06 sec) c_21_bquartz.inp - OK ( 0.07 sec) c_21_CrSi2.inp - OK ( 0.06 sec) c_21_Mg2Ni.inp - OK ( 0.09 sec) c_22_Al5C3N.inp - OK ( 0.13 sec) c_22_bgraphite.inp - OK ( 0.05 sec) c_22_BN.inp - OK ( 0.04 sec) c_22_moissanite4.inp - OK ( 0.07 sec) c_22_moissanite6.inp - OK ( 0.09 sec) c_22_wurzite.inp - OK ( 0.03 sec) c_23_calcite.inp - OK ( 0.07 sec) c_23_Fe2P.inp - OK ( 0.06 sec) c_23_KAgCN2.inp - OK ( 0.08 sec) c_24_aLa.inp - OK ( 0.04 sec) c_24_AlB4Mg.inp - OK ( 0.06 sec) c_24_AlCCr2.inp - OK ( 0.07 sec) c_24_AlN3Ti4.inp - OK ( 0.11 sec) c_24_AsTi.inp - OK ( 0.07 sec) c_24_BNk.inp - OK ( 0.06 sec) c_24_CaCu5.inp - OK ( 0.05 sec) c_24_CaIn2.inp - OK ( 0.04 sec) c_24_CMo.inp - OK ( 0.09 sec) c_24_CoSn.inp - OK ( 0.05 sec) c_24_Ctb.inp - OK ( 0.08 sec) c_24_Cu2Te.inp - OK ( 0.04 sec) c_24_CuS.inp - OK ( 0.09 sec) c_24_graphite.inp - OK ( 0.06 sec) c_24_hcpA3.inp - OK ( 0.04 sec) c_24_idealo.inp - OK ( 0.04 sec) c_24_InNi2.inp - OK ( 0.05 sec) c_24_lavesC14.inp - OK ( 0.08 sec) c_24_lavesC36.inp - OK ( 0.16 sec) c_24_Li3N.inp - OK ( 0.05 sec) c_24_LiBC.inp - OK ( 0.09 sec) c_24_londsalite.inp - OK ( 0.08 sec) c_24_MoS2.inp - OK ( 0.07 sec) c_24_Na3As.inp - OK ( 0.06 sec) c_24_Ni3Sn.inp - OK ( 0.08 sec) c_24_NiAs.inp - OK ( 0.06 sec) c_24_sHex.inp - OK ( 0.02 sec) c_24_tridymite.inp - OK ( 0.07 sec) c_24_W2B5.inp - OK ( 0.14 sec) c_25_AgAuSe.inp - OK ( 0.06 sec) c_25_AlPS4.inp - OK ( 0.06 sec) c_25_BaS3.inp - OK ( 0.06 sec) c_27_aIrV.inp - OK ( 0.03 sec) c_27_aNp.inp - OK ( 0.04 sec) c_27_aS.inp - OK ( 0.13 sec) c_27_aU.inp - OK ( 0.03 sec) c_27_bP.inp - OK ( 0.03 sec) c_27_C3Cr7.inp - OK ( 0.26 sec) c_27_CaCl2.inp - OK ( 0.04 sec) c_27_CaTiO3.inp - OK ( 0.14 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-03-06_20-31-19/tests/QS/regtest-sym-2 (163 of 261) done in 40.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-03-06_20-31-19/tests/Fist/regtest-15 (174 of 261) Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-03-06_20-31-19/tests/QS/regtest-hybrid-2 (175 of 261) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-03-06_20-31-19/tests/QS/regtest-hfx-stress ch3-admm.inp -7.17220679396E+00 OK ( 16.36 sec) ch3.inp 2.83902801588E+01 OK ( 6.79 sec) ch4-admm.inp -7.10694496380E+00 OK ( 13.22 sec) h2o.inp 1.26297506958E+01 OK ( 4.12 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-03-06_20-31-19/tests/QS/regtest-hfx-stress (160 of 261) done in 44.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-03-06_20-31-19/tests/QS/regtest-dm-ls-scf-2 (176 of 261) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-03-06_20-31-19/tests/QS/regtest-sym-4 c_32_austerite.inp - OK ( 0.32 sec) c_32_B6Cu.inp - OK ( 0.07 sec) c_32_BaHg11.inp - OK ( 0.16 sec) c_32_bcc.inp - OK ( 0.07 sec) c_32_bcristobalite.inp - OK ( 0.22 sec) c_32_Ca33Ge.inp - OK ( 0.22 sec) c_32_Ca7Ge.inp - OK ( 0.35 sec) c_32_causterite.inp - OK ( 0.20 sec) c_32_cferrite.inp - OK ( 0.81 sec) c_32_Cr23C6.inp - OK ( 0.50 sec) c_32_Cr3Si.inp - OK ( 0.07 sec) c_32_CsCl.inp - OK ( 0.04 sec) c_32_Cu2Mg.inp - OK ( 0.22 sec) c_32_Cu3Au.inp - OK ( 0.06 sec) c_32_diamond.inp - OK ( 0.17 sec) c_32_F3W3C.inp - OK ( 0.39 sec) c_32_fcc.inp - OK ( 0.16 sec) c_32_ferrite.inp - OK ( 0.14 sec) c_32_fluorite.inp - OK ( 0.23 sec) c_32_Ga4Ni3.inp - OK ( 0.28 sec) c_32_hausterite.inp - OK ( 0.21 sec) c_32_Heusler.inp - OK ( 0.36 sec) c_32_hferrite16.inp - OK ( 0.13 sec) c_32_hferrite54.inp - OK ( 0.26 sec) c_32_La2O3.inp - OK ( 0.09 sec) c_32_NaCl.inp - OK ( 0.26 sec) c_32_NbO.inp - OK ( 0.06 sec) c_32_NiTi2.inp - OK ( 0.30 sec) c_32_Pt3O4.inp - OK ( 0.10 sec) c_32_Sb2Tl7.inp - OK ( 0.17 sec) c_32_Si34.inp - OK ( 0.33 sec) c_32_Si46.inp - OK ( 0.22 sec) c_32_spinel.inp - OK ( 0.29 sec) c_32_UB12.inp - OK ( 0.24 sec) c_3_Te.inp - OK ( 0.02 sec) c_4_PbZrO3.inp - OK ( 0.04 sec) c_5_AgAuTe4.inp - OK ( 0.05 sec) c_5_AlCl3.inp - OK ( 0.03 sec) c_5_AsCu3S4.inp - OK ( 0.07 sec) c_5_aSe.inp - OK ( 0.18 sec) c_5_AsGa.inp - OK ( 0.03 sec) c_5_AsK3S4.inp - OK ( 0.09 sec) c_5_Au5Mn2.inp - OK ( 0.05 sec) c_5_AuTe2.inp - OK ( 0.07 sec) c_5_B2Pd5.inp - OK ( 0.08 sec) c_5_bSe.inp - OK ( 0.09 sec) c_5_CdTe.inp - OK ( 0.03 sec) c_5_CeNiC2.inp - OK ( 0.04 sec) c_5_CuO.inp - OK ( 0.04 sec) c_5_FeCaSi2O6.inp - OK ( 0.11 sec) c_5_GeS2.inp - OK ( 0.05 sec) c_5_HgBr2.inp - OK ( 0.03 sec) c_5_KClO3.inp - OK ( 0.05 sec) c_5_NiTi.inp - OK ( 0.02 sec) c_5_O2.inp - OK ( 0.03 sec) c_5_P84.inp - OK ( 0.44 sec) c_5_PdSn2.inp - OK ( 0.04 sec) c_5_Pu.inp - OK ( 0.06 sec) c_5_ZrO2.inp - OK ( 0.08 sec) c_7_AgZn.inp - OK ( 0.06 sec) c_7_BiI3.inp - OK ( 0.03 sec) c_7_cubane.inp - OK ( 0.10 sec) c_7_FeTiO3.inp - OK ( 0.05 sec) c_7_PdAl.inp - OK ( 0.10 sec) c_8_AlF3.inp - OK ( 0.06 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-03-06_20-31-19/tests/QS/regtest-sym-4 (162 of 261) done in 44.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-03-06_20-31-19/tests/QS/regtest-cdft-4-2 (177 of 261) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-03-06_20-31-19/tests/QS/regtest-gw-cubic scGW0_H2O_PBE_default_values.inp RUNTIME FAIL evGW_H2O_PBE_default_values.inp RUNTIME FAIL G0W0_H2O_PBE_GAPW.inp RUNTIME FAIL G0W0_H2O_PBE0.inp RUNTIME FAIL G0W0_H2O_PBE0_30_pts.inp RUNTIME FAIL scGW0_and_evGW_H2O_PBE0_trunc_minimax.inp RUNTIME FAIL scGW0_H2O_PBE0_trunc_minimax_RI_HFX.inp RUNTIME FAIL G0W0_H2O_PBE_periodic.inp RUNTIME FAIL G0W0_OH_PBE.inp RUNTIME FAIL G0W0_kpoints_from_Gamma.inp RUNTIME FAIL G0W0_OH_PBE_svd.inp RUNTIME FAIL <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-03-06_20-31-19/tests/QS/regtest-gw-cubic (151 of 261) done in 70.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-03-06_20-31-19/tests/DFTB/regtest-nonscc (178 of 261) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-03-06_20-31-19/tests/LIBTEST test_01.inp - OK ( 6.45 sec) test_02.inp - OK ( 1.74 sec) test_pw.inp - OK ( 0.18 sec) test_pw_02.inp - OK ( 0.01 sec) test_pw_03.inp - OK ( 0.01 sec) test_pw_04.inp - OK ( 13.34 sec) test_pw_05.inp - OK ( 0.01 sec) test_cp_fm_gemm_01.inp - OK ( 0.14 sec) test_cp_fm_gemm_02.inp - OK ( 0.18 sec) eig.inp - OK ( 0.01 sec) dbcsr_mm_blas.inp - OK ( 0.08 sec) dbcsr_multistack.inp - OK ( 0.28 sec) dbcsr_types.inp - OK ( 0.23 sec) dbcsr_blocks_01.inp 20978908949.261906 OK ( 0.40 sec) dbcsr_blocks_02.inp 21229174127.238159 OK ( 0.34 sec) dbcsr_blocks_03.inp 21561533688.640675 OK ( 0.31 sec) dbcsr_blocks_04.inp 21304439095.777740 OK ( 0.29 sec) dbcsr_blocks_05.inp 21455488291.450737 OK ( 0.27 sec) dbcsr_types_01.inp 272584373.29241335 OK ( 0.17 sec) dbcsr_types_02.inp 272584373.29241335 OK ( 0.22 sec) dbcsr_types_03.inp 272584373.29241335 OK ( 0.22 sec) dbcsr_types_04.inp 272584373.29241335 OK ( 0.17 sec) dbcsr_types_05.inp 272584373.29241335 OK ( 0.17 sec) dbcsr_io_1.inp - OK ( 0.10 sec) dbcsr_order_N.inp 1910924.8949438259 OK ( 4.01 sec) test_eri_mme_accuracy.inp - OK ( 1.74 sec) test_eri_mme_accuracy_longrange.inp - OK ( 2.01 sec) test_eri_mme_accuracy_yukawa.inp - OK ( 1.16 sec) test_eri_mme_performance.inp - OK ( 3.34 sec) test_minimax.inp - OK ( 0.82 sec) test_shg_integrals_01.inp - OK ( 2.11 sec) test_shg_integrals_02.inp - OK ( 0.79 sec) grid_ref_backend_ortho.inp -21.04944231395037 OK ( 0.67 sec) grid_validate_ortho.inp -21.04944231395037 OK ( 0.82 sec) grid_ref_backend_nonortho.inp -18.04976254476989 OK ( 0.40 sec) grid_validate_nonortho.inp -18.04976254477305 OK ( 0.73 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-03-06_20-31-19/tests/LIBTEST (156 of 261) done in 64.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-03-06_20-31-19/tests/Fist/regtest-2 (179 of 261) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-03-06_20-31-19/tests/QS/regtest-lrigpw-2 2H2O_dpa_1.inp -34.38600300773144 OK ( 11.60 sec) 2H2O_dpa_2.inp -34.38595416055492 OK ( 11.37 sec) 2H2O_dpa_3.inp -34.38555797201481 OK ( 12.44 sec) 2H2O_dpa_4.inp -34.32111666537227 OK ( 8.81 sec) 2H2O_dpa_5.inp -34.38555810143231 OK ( 17.26 sec) 2H2O_dpa_6.inp -34.32111658405373 OK ( 13.29 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-03-06_20-31-19/tests/QS/regtest-lrigpw-2 (149 of 261) done in 79.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-03-06_20-31-19/tests/SE/regtest-4 (180 of 261) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-03-06_20-31-19/tests/QS/regtest-ri-laplace-mp2 RI_laplace_MP2_H2O.inp -17.005053920483164 OK ( 9.20 sec) RI_laplace_MP2_CH3.inp -7.261764758835330 OK ( 10.21 sec) RI_laplace_MP2_CH3_svd.inp -7.261748732493826 OK ( 10.42 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-03-06_20-31-19/tests/QS/regtest-ri-laplace-mp2 (166 of 261) done in 33.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-03-06_20-31-19/tests/QS/regtest-nmr-5 (181 of 261) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-03-06_20-31-19/tests/QS/regtest-sym-1 c_10_aB.inp - OK ( 0.11 sec) c_10_Al3Ni2.inp - OK ( 0.04 sec) c_10_aSm.inp - OK ( 0.03 sec) c_10_BaPtSb.inp - OK ( 0.02 sec) c_10_bB.inp - OK ( 0.72 sec) c_10_Bi2Te3.inp - OK ( 0.04 sec) c_10_bO2.inp - OK ( 0.03 sec) c_10_CaC6.inp - OK ( 0.06 sec) c_10_caswellsiverite.inp - OK ( 0.05 sec) c_10_Fe7W6.inp - OK ( 0.10 sec) c_10_H3Ho.inp - OK ( 0.14 sec) c_10_hgraphite.inp - OK ( 0.05 sec) c_10_LiNbO3.inp - OK ( 0.07 sec) c_10_Mo2B5.inp - OK ( 0.08 sec) c_10_omega.inp - OK ( 0.03 sec) c_10_WC.inp - OK ( 0.03 sec) c_12_Al2CdS4.inp - OK ( 0.03 sec) c_12_BPO4.inp - OK ( 0.04 sec) c_13_MoNi4.inp - OK ( 0.03 sec) c_13_PdS.inp - OK ( 0.08 sec) c_13_Te4Ti5.inp - OK ( 0.05 sec) c_14_cristaobalite.inp - OK ( 0.05 sec) c_14_keatite.inp - OK ( 0.14 sec) c_14_ST12.inp - OK ( 0.05 sec) c_15_BaS3.inp - OK ( 0.04 sec) c_15_chalcopyrite.inp - OK ( 0.05 sec) c_15_PZT.inp - OK ( 0.03 sec) c_15_stannite.inp - OK ( 0.06 sec) c_17_Al2Cu.inp - OK ( 0.07 sec) c_17_Al3Ti.inp - OK ( 0.06 sec) c_17_Al3Zr.inp - OK ( 0.07 sec) c_17_Al4Ba.inp - OK ( 0.05 sec) c_17_anatase.inp - OK ( 0.07 sec) c_17_aPa.inp - OK ( 0.04 sec) c_17_AsCuSiZr.inp - OK ( 0.04 sec) c_17_AuCu.inp - OK ( 0.03 sec) c_17_B50.inp - OK ( 0.40 sec) c_17_bBeO.inp - OK ( 0.10 sec) c_17_BCT5Si.inp - OK ( 0.03 sec) c_17_bNp.inp - OK ( 0.04 sec) c_17_bSn.inp - OK ( 0.04 sec) c_17_bU.inp - OK ( 0.12 sec) c_17_Cu2Sb.inp - OK ( 0.07 sec) c_17_CuTi3.inp - OK ( 0.05 sec) c_17_Ga2Hf.inp - OK ( 0.08 sec) c_17_gCuTi.inp - OK ( 0.03 sec) c_17_HoCoGa5.inp - OK ( 0.05 sec) c_17_In2S3.inp - OK ( 0.14 sec) c_17_In.inp - OK ( 0.03 sec) c_17_Ir3Si.inp - OK ( 0.08 sec) c_17_Mn12Th.inp - OK ( 0.08 sec) c_17_Mn3O4.inp - OK ( 0.08 sec) c_17_MoB.inp - OK ( 0.08 sec) c_17_MoSi2.inp - OK ( 0.04 sec) c_17_N2.inp - OK ( 0.06 sec) c_17_NbNi8.inp - OK ( 0.08 sec) c_17_NbP.inp - OK ( 0.04 sec) c_17_PbO.inp - OK ( 0.04 sec) c_17_PPr4.inp - OK ( 0.20 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-03-06_20-31-19/tests/QS/regtest-sym-1 (167 of 261) done in 34.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-03-06_20-31-19/tests/QMMM/QS/regtest-shell-pol (182 of 261) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-03-06_20-31-19/tests/QS/regtest-admm-1 CH3-BP-MO_DIAG.inp -7.36936246287978 OK ( 7.63 sec) CH3-BP-MO_NO_DIAG.inp -7.36936246287979 OK ( 7.19 sec) CH3-BP-NONE.inp -7.36784986947980 OK ( 7.35 sec) CH3-BP-NONE_OT_OFF.inp -7.39804794172736 OK ( 7.81 sec) CH3-BP-NO_CORR_GPW.inp -7.40339636702648 OK ( 7.24 sec) CH3-BP-NO_CORR_GAPW.inp -38.83705343349433 OK ( 10.03 sec) H2O-admm-emd.inp -0.167643118101E+02 OK ( 6.30 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-03-06_20-31-19/tests/QS/regtest-admm-1 (161 of 261) done in 59.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-03-06_20-31-19/tests/QS/regtest-stress (183 of 261) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-03-06_20-31-19/tests/QS/regtest-cdft-4-3 HeH-noconstraint.inp -3.01067446615106 OK ( 1.91 sec) HeH-cdft-newton-fd1.inp -2.432124885716213 OK ( 6.71 sec) HeH-cdft-md-newton-1-1.inp -2.438122049254984 OK ( 3.87 sec) HeH-cdft-md-broyden-5-1.inp -2.438121661476536 OK ( 5.37 sec) HeH-cdft-md-broyden-5-5.inp -2.438121661476536 OK ( 4.85 sec) HeH-mixed-cdft-md-newton-1-1.inp -2.435138966302813 OK ( 4.74 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-03-06_20-31-19/tests/QS/regtest-cdft-4-3 (169 of 261) done in 32.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-03-06_20-31-19/tests/QS/regtest-hirshfeld (184 of 261) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-03-06_20-31-19/tests/QS/regtest-rtp-2 H2-emd_CN.inp -0.902239685594E+00 OK ( 1.11 sec) H2-emd_EM.inp -0.902240019370E+00 OK ( 1.64 sec) H2-emd_ETRS_PADE.inp -0.902240019418E+00 OK ( 1.12 sec) H2-rtp_CN.inp -0.90223968344467 OK ( 1.03 sec) H2-rtp_ETRS_PADE.inp -0.90223968349592 OK ( 1.06 sec) H2-emd_restart.inp -0.902240019418E+00 OK ( 1.25 sec) H2-emd_restart-1.inp -0.902241027707E+00 OK ( 0.62 sec) H2-rtp_restart.inp -0.90223968349592 OK ( 1.01 sec) H2-rtp_restart-1.inp -0.90223968361438 OK ( 0.53 sec) H2-rtp-efield.inp -0.82968796540246 OK ( 1.72 sec) H2-emd-efield.inp -0.894866854824E+00 OK ( 2.34 sec) H2-emd-efield-ramp.inp -0.886674608727E+00 OK ( 1.98 sec) H2-emd-efield-custom.inp -0.902238072012E+00 OK ( 2.07 sec) H2-rtp_ETRS_ARNOLDI.inp -0.90223968349551 OK ( 1.13 sec) H2-emd_ETRS_ARNOLDI.inp -17.08542701468448 OK ( 3.69 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-03-06_20-31-19/tests/QS/regtest-rtp-2 (172 of 261) done in 31.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-03-06_20-31-19/tests/QMMM/QS/regtest-image (185 of 261) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-03-06_20-31-19/tests/QS/regtest-dm-ls-scf-2 H2O-32-dftb-ls-4.inp -65.156509160977777 OK ( 0.34 sec) ace_ala_nme_pm6_01.inp -67.527159993648183 OK ( 1.58 sec) ace_ala_nme_pm6_02.inp -67.527159993648183 OK ( 1.73 sec) ace_ala_nme_pm6_03.inp -67.527159993648183 OK ( 1.60 sec) ace_ala_nme_pm6_04.inp -67.527160019355279 OK ( 0.90 sec) ace_ala_nme_pm6_05.inp -67.527160019355051 OK ( 1.01 sec) ace_ala_nme_pm6_06.inp -67.527160019355051 OK ( 1.01 sec) ace_ala_nme_pm6_07.inp -67.527158585289499 OK ( 1.65 sec) ace_ala_nme_pm6_08.inp -67.527158402233908 OK ( 1.51 sec) ace_ala_nme_pm6_09.inp -67.527158525262848 OK ( 1.66 sec) ace_ala_nme_pm6_10.inp -67.527153515540022 OK ( 0.86 sec) ace_ala_nme_pm6_11.inp -67.527164722246198 OK ( 1.00 sec) ace_ala_nme_pm6_12.inp -67.527164857033085 OK ( 1.02 sec) H2O-32-dftb-trs4.inp -32.574186126112373 OK ( 0.32 sec) H2O-32-dftb-ls-5.inp -65.156508922082040 OK ( 0.42 sec) H2O-32-dftb-ls-6.inp -65.156509160977805 OK ( 0.41 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-03-06_20-31-19/tests/QS/regtest-dm-ls-scf-2 (176 of 261) done in 27.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-03-06_20-31-19/tests/NEB/regtest-4 (186 of 261) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-03-06_20-31-19/tests/Fist/regtest-1-2 water_3.inp 0.247694666375E-02 OK ( 1.03 sec) water_3_g3x3.inp -0.146091283588E-03 OK ( 0.95 sec) water_3_dist.inp -0.146090953012E-03 OK ( 1.05 sec) water32_hbonds_2.inp -0.110790662421E+01 OK ( 0.35 sec) water_hbonds_dist.inp 0.757996144598E-04 OK ( 0.99 sec) ethene.inp 0.300193181240E-02 OK ( 0.34 sec) butane.inp 0.465913117368E-01 OK ( 1.12 sec) deca_ala.inp -0.103615090453E+01 OK ( 2.97 sec) deca_ala2.inp -0.103614456435E+01 OK ( 0.26 sec) deca_ala2_xyz.inp -0.101138910187E+01 OK ( 0.50 sec) deca_ala2_xyz_pdb.inp -0.102638371880E+01 OK ( 0.33 sec) deca_ala3.inp -0.103615090453E+01 OK ( 0.38 sec) deca_ala_reftraj.inp -0.103615090453E+01 OK ( 0.35 sec) deca_ala4.inp -0.104188113936E+01 OK ( 0.40 sec) deca_ala_reftraj2.inp -0.104188113933E+01 OK ( 0.30 sec) deca_ala_reftraj3.inp -0.104151553855E+01 OK ( 0.15 sec) deca_ala5.inp -0.962646116367E+00 OK ( 0.34 sec) h2po4.inp -0.793833783008E+01 OK ( 0.80 sec) multi_psf.inp -0.379512460146E+01 OK ( 2.06 sec) multi_frag.inp -0.417322869047E+01 OK ( 4.66 sec) multi_frag_check.inp -0.417322869047E+01 OK ( 3.92 sec) deca_ala_intern.inp 0.152799142866E+00 OK ( 0.10 sec) water_intern.inp 0.326709021725E-02 OK ( 0.06 sec) argon_msst.inp 0.400621469678E+03 OK ( 0.15 sec) argon_msst_damped.inp 0.393987889376E+03 OK ( 0.16 sec) h2.inp 0.0031286159 OK ( 0.01 sec) h2_parse.inp 0.0031286159 OK ( 0.01 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-03-06_20-31-19/tests/Fist/regtest-1-2 (170 of 261) done in 40.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-03-06_20-31-19/tests/QS/regtest-meta (187 of 261) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-03-06_20-31-19/tests/QS/regtest-cdft-4-2 HeH-noconstraint.inp -3.01067446615106 OK ( 1.81 sec) HeH-cdft-newton-fd1backward.inp -2.80098785271142 OK ( 1.66 sec) HeH-cdft-newton-fd2.inp -2.71320250297487 OK ( 2.22 sec) HeH-cdft-newton-fd1central.inp -2.76357474633458 OK ( 2.20 sec) HeH-cdft-newton-ls-fd2backward.inp -2.44852186513685 OK ( 5.55 sec) HeH-cdft-newton-fd1backward-restjacobian.inp -2.80098856516546 OK ( 1.17 sec) HeH-cdft-newton-contls-fd2backward.inp -2.43211811930063 OK ( 7.58 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-03-06_20-31-19/tests/QS/regtest-cdft-4-2 (177 of 261) done in 27.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-03-06_20-31-19/tests/QS/regtest-mp2-2 (188 of 261) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-03-06_20-31-19/tests/Fist/regtest-1-3 TNF2.inp -0.0277253995 OK ( 0.36 sec) TNF2_OPLS.inp -0.0322667243 OK ( 0.45 sec) H+.inp 0.016349647995117 OK ( 0.45 sec) ef.inp 0.000237442973528 OK ( 0.02 sec) h2o-32-g3x3-mult.inp -0.610881161775E+00 OK ( 0.31 sec) 1atom_multipole.inp 0.000000342644949 OK ( 0.06 sec) multipole_charge.inp -15.287642442896619 OK ( 0.06 sec) multipole_charge_check.inp -15.287641646632439 OK ( 0.04 sec) multipole_charge2.inp 6.596674009793627 OK ( 0.01 sec) multipole_charge3.inp 2.733060249900690 OK ( 0.01 sec) multipole_charge_dipole.inp -0.075070707584016 OK ( 0.01 sec) multipole_charge_quadrupole.inp -0.075069611498002 OK ( 0.01 sec) multipole_dipole.inp -0.010818588952921 OK ( 0.01 sec) multipole_dipole_quadrupole.inp -0.002019442612467 OK ( 0.01 sec) multipole_quadrupole.inp -0.001005395772078 OK ( 0.02 sec) multipole_zero.inp 0.113890035603409 OK ( 0.02 sec) deca_ala_include.inp -0.103615090453E+01 OK ( 2.15 sec) multipole_ch_dip.dbg_f.inp -1.244734914782993 OK ( 1.56 sec) multipole_ch_dip.dbg_f_real.inp -1.244734653855536 OK ( 2.37 sec) multipole_ch_dip.dbg_f_rec.inp -1.245929487717447 OK ( 3.20 sec) multipole_ch_dip_qu.dbg_f.inp -0.425959838400946 OK ( 1.02 sec) multipole_ch_qu.dbg_f.inp -1.023163612537030 OK ( 0.96 sec) multipole_ch_qu.dbg_f_real.inp -1.023163702783034 OK ( 5.84 sec) multipole_ch_qu.dbg_f_rec.inp -1.084720514105300 OK ( 3.44 sec) multipole_charge.dbg_f.inp -0.448601140084368 OK ( 0.27 sec) multipole_charge.dbg_f_real.inp -0.445548301020534 OK ( 2.19 sec) multipole_charge.dbg_f_rec.inp -0.448621623307338 OK ( 0.28 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-03-06_20-31-19/tests/Fist/regtest-1-3 (171 of 261) done in 40.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-03-06_20-31-19/tests/QS/regtest-ot-refine-2 (189 of 261) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-03-06_20-31-19/tests/QS/regtest-gpw-6-3 si8_lsd_broy_wc_rst.inp 2111.2137084340 OK ( 6.74 sec) si8_lsd_broy_wc_list.inp 992.1693045522 OK ( 6.46 sec) si8_lsd_broy_wc_list_rst.inp 991.9475823585 OK ( 6.25 sec) si8_lsd_broy_fm0.2.inp -0.049499 OK ( 6.04 sec) c8_kerker.inp -44.11857062837738 OK ( 1.49 sec) c8_pmix.inp -43.56688833744247 OK ( 1.70 sec) c8_pmix_gapw.inp -41.11266625407773 OK ( 2.27 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-03-06_20-31-19/tests/QS/regtest-gpw-6-3 (173 of 261) done in 36.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-03-06_20-31-19/tests/QS/regtest-gpw-2-1 (190 of 261) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-03-06_20-31-19/tests/QS/regtest-hybrid-2 H2O-hybrid-b3lyp-g03.inp -76.41035426581151 OK ( 3.32 sec) CH3-hybrid-b3lyp-lsd-g03.inp -39.83352464728356 OK ( 5.08 sec) CH3-hybrid-handh-lsd.inp -39.50416074421424 OK ( 3.98 sec) CH3-hybrid-handhlyp-lsd.inp -39.82374963535619 OK ( 4.16 sec) CH3-hybrid-pbe0-lsd.inp -39.78004291303269 OK ( 4.57 sec) NE-hybrid-HSE03-lda.inp -128.91384797314001 OK ( 4.33 sec) NE-hybrid-HSE06-lda.inp -128.80112152310474 OK ( 4.01 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-03-06_20-31-19/tests/QS/regtest-hybrid-2 (175 of 261) done in 34.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-03-06_20-31-19/tests/QS/regtest-dft-vdw-corr-1 (191 of 261) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-03-06_20-31-19/tests/DFTB/regtest-nonscc ch2o-1.inp -5.82072731467941 OK ( 0.09 sec) ch2o-2.inp -5.82159061359820 OK ( 0.14 sec) ch2o-3.inp -5.81373413468792 OK ( 0.15 sec) ch2o-r.inp -5.81373413468792 OK ( 0.16 sec) h2-1.inp -0.70875565358819 OK ( 0.03 sec) h2-2.inp -0.70875565358819 OK ( 0.04 sec) h2-3.inp -0.70875565358819 OK ( 0.04 sec) h2-4.inp -0.71042952969308 OK ( 0.13 sec) h2o-32_1.inp -131.08636939008764 OK ( 0.78 sec) h2o-32_2.inp -131.07999691054357 OK ( 0.65 sec) h2o-32_3.inp -131.07520911566397 OK ( 0.44 sec) h2o-32_4.inp -131.07520911521175 OK ( 2.90 sec) MoS.inp -2.99616182900092 OK ( 0.42 sec) n2.inp -4.86560729572791 OK ( 0.71 sec) s2.inp -4.83731808711857 OK ( 0.15 sec) ch2o_atprop.inp -5.81281420275335 OK ( 0.07 sec) MoS_atprop.inp -2.99616182900092 OK ( 0.43 sec) h2o-32_atprop.inp -131.08636939008764 OK ( 0.65 sec) co2_1.inp -8.55586246566686 OK ( 0.05 sec) co2_2.inp -8.55586246566685 OK ( 0.06 sec) co2_3.inp -8.55586246566685 OK ( 0.05 sec) si_kp1.inp -10.06358203475393 OK ( 0.90 sec) si_kp2.inp - OK ( 8.03 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-03-06_20-31-19/tests/DFTB/regtest-nonscc (178 of 261) done in 31.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-03-06_20-31-19/tests/QMMM/DFTB/regtest (192 of 261) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-03-06_20-31-19/tests/SE/regtest-4 4ring1.inp -596.99320506622428 OK ( 2.26 sec) 4ring2.inp -596.99253741510154 OK ( 2.25 sec) 5ring1.inp -747.21035426294020 OK ( 1.83 sec) 5ring2.inp -747.21035426293736 OK ( 2.19 sec) 5ring3.inp -747.20965558440059 OK ( 2.08 sec) 6ring1.inp -896.90110401254969 OK ( 2.27 sec) 6ring2.inp -896.90118006226976 OK ( 2.30 sec) 6ring3.inp -896.90058084918155 OK ( 1.98 sec) 6ring4.inp -896.90057395776921 OK ( 2.67 sec) 6ring5.inp -896.90289319870351 OK ( 2.25 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-03-06_20-31-19/tests/SE/regtest-4 (180 of 261) done in 29.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-03-06_20-31-19/tests/QMMM/xTB/regtest (193 of 261) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-03-06_20-31-19/tests/QS/regtest-nmr-5 h2o-gapw-1.inp 0.458213E+03 OK ( 2.56 sec) h2o-gapw-3.inp 0.688564E+02 OK ( 2.41 sec) h2o-gapw-4.inp 0.427748E+03 OK ( 1.77 sec) o2-gapw-uks-1.inp 0.754508E+03 OK ( 6.80 sec) o2-gapw-uks-3.inp 0.106827E+04 OK ( 6.90 sec) o2-gapw-uks-4.inp 0.766312E+03 OK ( 4.31 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-03-06_20-31-19/tests/QS/regtest-nmr-5 (181 of 261) done in 29.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-03-06_20-31-19/tests/QS/regtest-gpw-9 (194 of 261) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-03-06_20-31-19/tests/Fist/regtest-15 metadyn1.inp -0.465672945738E-02 OK ( 0.37 sec) metadyn2.inp -0.146726946152E-02 OK ( 0.29 sec) metadyn3.inp -0.465541396806E-02 OK ( 0.23 sec) metadyn4.inp -0.466434098306E-02 OK ( 0.41 sec) metadyn5.inp 0.260815657919E-02 OK ( 0.27 sec) metadyn6.inp -0.190599068492E-03 OK ( 0.28 sec) metadyn7.inp -0.339349055640E-03 OK ( 0.33 sec) metadyn8.inp 0.980940093151E-02 OK ( 0.26 sec) fixed_points.inp 17.200199874623511 OK ( 0.02 sec) mtd_test0.inp -0.752844452886E-02 OK ( 7.03 sec) mtd_test0_hill.inp -0.827793953455E-02 OK ( 6.65 sec) mtd_test0_cuthill.inp -0.876148634998E-02 OK ( 6.98 sec) mtd_test0_hillslow.inp -0.975271933342E-02 OK ( 6.15 sec) mtd_test0_cuthillslow.inp -0.980794744889E-02 OK ( 7.07 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-03-06_20-31-19/tests/Fist/regtest-15 (174 of 261) done in 45.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-03-06_20-31-19/tests/QMMM/QS/regtest-gapw (195 of 261) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-03-06_20-31-19/tests/QS/regtest-hirshfeld htest_1.inp -17.14603641519599 OK ( 0.35 sec) htest_2.inp -17.14603641519600 OK ( 0.37 sec) htest_3.inp -17.14603641519600 OK ( 0.49 sec) htest_4.inp -17.14603641519599 OK ( 0.36 sec) htest_5.inp -17.14603641519600 OK ( 0.39 sec) htest_6.inp -17.14603641519600 OK ( 0.66 sec) htest_7.inp -17.13771713041177 OK ( 0.55 sec) htest_8.inp -17.13771713041177 OK ( 0.57 sec) htest_9.inp -17.13771713041177 OK ( 0.79 sec) hlsd_1.inp -16.81101156813313 OK ( 0.90 sec) hlsd_2.inp -16.81101156813313 OK ( 1.34 sec) hlsd_3.inp -16.81101156813313 OK ( 0.89 sec) hlsd_4.inp -16.81101156813313 OK ( 0.96 sec) hlsd_5.inp -16.81101156813313 OK ( 1.31 sec) hlsd_6.inp -16.80070757658132 OK ( 1.08 sec) hlsd_7.inp -16.80070757658132 OK ( 1.00 sec) hlsd_8.inp -16.80070757658132 OK ( 1.61 sec) hlsd_9.inp -16.80070757658133 OK ( 1.54 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-03-06_20-31-19/tests/QS/regtest-hirshfeld (184 of 261) done in 26.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-03-06_20-31-19/tests/QS/regtest-cdft-4-1 (196 of 261) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-03-06_20-31-19/tests/QMMM/QS/regtest-shell-pol input_rigid.inp -178.836492429004721 OK ( 14.41 sec) input_shell.inp -178.836492432554024 OK ( 15.29 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-03-06_20-31-19/tests/QMMM/QS/regtest-shell-pol (182 of 261) done in 32.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-03-06_20-31-19/tests/QMMM/QS/regtest-4 (197 of 261) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-03-06_20-31-19/tests/QMMM/QS/regtest-image Cu-H2-qmmm-image-1.inp -1.11673069976331 OK ( 4.50 sec) Cu-H2-qmmm-image-1-gpw.inp -1.11673069976303 OK ( 4.25 sec) Cu-H2-qmmm-image-2.inp -1.15440438005069 OK ( 4.40 sec) Cu-H2-qmmm-image-3.inp -1.11673069976311 OK ( 7.10 sec) Cu-H2-qmmm-image-4.inp -1.11520145054564 OK ( 1.68 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-03-06_20-31-19/tests/QMMM/QS/regtest-image (185 of 261) done in 26.00 sec >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-03-06_20-31-19/tests/Fist/regtest-2 H2O-32_ewald.inp -0.611543935804E+00 OK ( 0.33 sec) H2O-32_PME.inp -0.611544181350E+00 OK ( 0.46 sec) H2O-32_SPME.inp -0.611545021294E+00 OK ( 0.38 sec) H2O-32_SPME_avg2.inp -0.605273198468E+00 OK ( 0.11 sec) H2O-32_SPME_res_1.inp -0.600749554011E+00 OK ( 0.12 sec) H2O-32_SPME_res_2.inp -0.589934803324E+00 OK ( 0.12 sec) H2O-32_SPME_res_3.inp -0.595881653299E+00 OK ( 0.12 sec) H2O-32_SPME_res_4.inp -0.608953026888E+00 OK ( 0.10 sec) H2O-32_NPT.inp -0.614523994245E+00 OK ( 0.34 sec) H2O-32_NPT_res_1.inp -0.597314905695E+00 OK ( 0.14 sec) H2O-32_NPT_res_2.inp -0.588376552563E+00 OK ( 0.56 sec) H2O-32_NPT_res_3.inp -0.601709162862E+00 OK ( 0.12 sec) H2O-32_NPT_res_4.inp -0.617383381810E+00 OK ( 0.14 sec) H2O-32_NPT_res_5.inp -0.614523994245E+00 OK ( 0.34 sec) water_IPBV.inp -0.774426618721E+01 OK ( 0.89 sec) water_IPBV_flex.inp -0.642809999464E+01 OK ( 0.76 sec) sod.inp 0.119421504330E+02 OK ( 0.15 sec) sod2.inp 0.119421504330E+02 OK ( 0.29 sec) H2O-32_SPME_fixed.inp -0.624623885392E+00 OK ( 1.31 sec) H2O-32_SPME_fixed_mol.inp -0.629346529701E+00 OK ( 1.30 sec) nacl_wat.inp -0.911029622425E+01 OK ( 2.31 sec) H2O-ST_debug.inp 0.000001983329 OK ( 3.80 sec) H2O-32_SPME_fixed_clv.inp -0.802202744326E-04 OK ( 0.40 sec) H2O-32_SPME_fixed_cross_clv.inp -0.452324222648E-02 OK ( 0.24 sec) H2O_cs_intra_debug.inp 0.00000000 OK ( 3.71 sec) H2O_cs_intra_debug.inp 0.00000157 OK ( 3.83 sec) H2O_cs_intra_geo_opt.inp -0.917699614533378 OK ( 0.73 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-03-06_20-31-19/tests/Fist/regtest-2 (179 of 261) done in 39.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-03-06_20-31-19/tests/Fist/regtest-1-1 (198 of 261) Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-03-06_20-31-19/tests/QS/regtest-chi-1 (199 of 261) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-03-06_20-31-19/tests/QMMM/DFTB/regtest wdim_scc.inp -4.07355023693330 OK ( 0.10 sec) wdim_nonscc.inp -4.10498450145550 OK ( 0.17 sec) wdimmc_scc.inp -4.07060757309577 OK ( 0.13 sec) wdimmc_nonscc.inp -4.10169797261567 OK ( 0.18 sec) epc_1.inp -4.07357205844602 OK ( 0.15 sec) epc_2.inp -4.07355023693330 OK ( 0.10 sec) epc_3.inp -4.10500910796087 OK ( 0.12 sec) epc_4.inp -4.07358020377115 OK ( 0.15 sec) fdeb_1.inp - OK ( 1.07 sec) fdeb_2.inp - OK ( 0.84 sec) fdeb_3.inp - OK ( 0.86 sec) fdeb_4.inp - OK ( 1.51 sec) fdeb_5.inp - OK ( 0.92 sec) fdeb_6.inp - OK ( 1.23 sec) fdeb_7.inp - OK ( 1.60 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-03-06_20-31-19/tests/QMMM/DFTB/regtest (192 of 261) done in 20.00 sec >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-03-06_20-31-19/tests/QS/regtest-ot-refine-2 h2o_ot_chol_1.inp -17.09532117669219 OK ( 0.32 sec) h2o_ot_chol_diis_1.inp -17.13847256795216 OK ( 0.34 sec) h2o_ot_lwdn_1.inp -17.09607220197874 OK ( 0.33 sec) h2o_ot_lwdn_diis_1.inp -17.13832134601364 OK ( 0.40 sec) o2_ot_chol_1.inp -31.70785812512632 OK ( 0.45 sec) o2_ot_chol_diis_1.inp -31.82229826058808 OK ( 0.70 sec) o2_ot_lwdn_1.inp -31.70373819277471 OK ( 0.55 sec) o2_ot_lwdn_diis_1.inp -31.81621403029273 OK ( 0.60 sec) h2o_ot_precond_2.inp -15.99989407904096 OK ( 0.17 sec) h2o_ot_precond_3.inp -15.99989407904095 OK ( 0.16 sec) h2o_ot_precond_5.inp -15.99918948167226 OK ( 0.16 sec) h2o_ot_precond_6.inp -15.99918948167226 OK ( 0.14 sec) h2o_ot_precond_7.inp -15.97103079420194 OK ( 0.17 sec) h2o_ot_precond_8.inp -15.97103079420195 OK ( 0.18 sec) h2o_ot_precond_10.inp -16.03148125390915 OK ( 0.18 sec) h2o_ot_precond_11.inp -16.03148125390915 OK ( 0.20 sec) no_ot_precond_2.inp -24.42342773822942 OK ( 0.32 sec) no_ot_precond_3.inp -24.42342773822942 OK ( 0.32 sec) no_ot_precond_5.inp -24.52785846600651 OK ( 0.26 sec) no_ot_precond_6.inp -24.52785846600651 OK ( 0.34 sec) no_ot_precond_7.inp -24.50843741735982 OK ( 0.37 sec) no_ot_precond_8.inp -24.50843741735982 OK ( 0.28 sec) no_ot_precond_10.inp -24.51330398781547 OK ( 0.30 sec) no_ot_precond_11.inp -24.51330398781547 OK ( 0.28 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-03-06_20-31-19/tests/QS/regtest-ot-refine-2 (189 of 261) done in 24.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-03-06_20-31-19/tests/Fist/regtest-14 (200 of 261) Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-03-06_20-31-19/tests/Fist/regtest-10 (201 of 261) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-03-06_20-31-19/tests/QS/regtest-gpw-2-1 H2-vib.inp 3855.524137 OK ( 8.04 sec) H2-vib_tc.inp -5.75148845 OK ( 8.03 sec) H2O-2.inp -17.14619644944920 OK ( 1.10 sec) H2O-3.inp -17.14553123442887 OK ( 1.02 sec) H2O-4.inp -17.14677584577016 OK ( 0.96 sec) ZrO.inp -62.20561057734425 OK ( 0.65 sec) Ar-12.inp -21.04251999575884 OK ( 0.94 sec) Ar-13.inp -21.12624107439688 OK ( 0.88 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-03-06_20-31-19/tests/QS/regtest-gpw-2-1 (190 of 261) done in 27.00 sec >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-03-06_20-31-19/tests/QS/regtest-meta H2O-IP-meta.inp -0.171588390001E+02 OK ( 23.08 sec) acid_water_meta.inp -79.84585655596925 OK ( 4.65 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-03-06_20-31-19/tests/QS/regtest-meta (187 of 261) done in 29.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-03-06_20-31-19/tests/QS/regtest-ot-refine (202 of 261) Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-03-06_20-31-19/tests/QS/regtest-cdft-1 (203 of 261) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-03-06_20-31-19/tests/QS/regtest-mp2-2 Ne2.inp -257.638691612494370 OK ( 14.89 sec) H2O-02.inp -17.157097357546622 OK ( 11.48 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-03-06_20-31-19/tests/QS/regtest-mp2-2 (188 of 261) done in 29.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-03-06_20-31-19/tests/QMMM/SE/regtest_2 (204 of 261) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-03-06_20-31-19/tests/QMMM/xTB/regtest wdim_scc.inp -5.77017237051011 OK ( 0.21 sec) wdim_nonscc.inp -5.77017237051011 OK ( 0.22 sec) wdimmc_scc.inp -5.76659939309740 OK ( 0.23 sec) wdimmc_nonscc.inp -5.76659939309740 OK ( 0.24 sec) epc_1.inp -5.77019903377017 OK ( 0.29 sec) epc_2.inp -5.77017237051011 OK ( 0.25 sec) epc_3.inp -5.77019903377017 OK ( 0.28 sec) epc_4.inp -5.77021119370205 OK ( 0.29 sec) fdeb_1.inp - OK ( 1.26 sec) fdeb_2.inp - OK ( 1.36 sec) fdeb_3.inp - OK ( 1.00 sec) fdeb_4.inp - OK ( 1.32 sec) fdeb_5.inp - OK ( 1.09 sec) fdeb_6.inp - OK ( 1.51 sec) fdeb_7.inp - OK ( 1.84 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-03-06_20-31-19/tests/QMMM/xTB/regtest (193 of 261) done in 21.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-03-06_20-31-19/tests/QS/regtest-mp2-1 (205 of 261) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-03-06_20-31-19/tests/NEB/regtest-4 NEB-MIXED.inp -25.75721892260905 OK ( 4.22 sec) 2gly_IT-NEB-CV.inp -1.78745287513387 OK ( 5.18 sec) 2gly_IT-NEB-CV-res.inp -1.79824935447693 OK ( 1.75 sec) UO2-2x2x2-CI-NEB-core-shell.inp -462.84379295096772 OK ( 10.36 sec) UO2-2x2x2-CI-NEB-core-shell-res.inp -462.84553228926626 OK ( 8.64 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-03-06_20-31-19/tests/NEB/regtest-4 (186 of 261) done in 34.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-03-06_20-31-19/tests/QS/regtest-gapw-2 (206 of 261) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-03-06_20-31-19/tests/QS/regtest-dft-vdw-corr-1 ch4-ch4-gpw-vdw.inp -16.132333052113786 OK ( 3.65 sec) dftd2_t1.inp -0.00291071418172 OK ( 0.32 sec) dftd2_t2.inp -0.00000858060151 OK ( 0.07 sec) dftd2_t3.inp -0.00013165830869 OK ( 0.07 sec) dftd2_t4.inp -0.02785607360072 OK ( 2.18 sec) dftd3_t1.inp -0.00147685198763 OK ( 0.42 sec) dftd3_t2.inp -0.00006284604445 OK ( 0.24 sec) dftd3_t3.inp -0.00021588485204 OK ( 0.35 sec) dftd3src1.inp -0.02610167828267 OK ( 6.17 sec) dftd3src2.inp -0.01190472610032 OK ( 10.56 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-03-06_20-31-19/tests/QS/regtest-dft-vdw-corr-1 (191 of 261) done in 31.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-03-06_20-31-19/tests/QMMM/QS/regtest-2-erf (207 of 261) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-03-06_20-31-19/tests/QS/regtest-cdft-4-1 HeH-noconstraint.inp -3.01067446615106 OK ( 2.01 sec) HeH-cdft-secant.inp -2.43380161367021 OK ( 2.98 sec) HeH-cdft-broyden-bt1.inp -2.43247404298247 OK ( 4.30 sec) HeH-cdft-broyden-bt2.inp -2.43226496743166 OK ( 4.68 sec) HeH-cdft-broyden-bt1explicit.inp -2.43270786758475 OK ( 3.28 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-03-06_20-31-19/tests/QS/regtest-cdft-4-1 (196 of 261) done in 22.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-03-06_20-31-19/tests/QS/regtest-md-lgvregion (208 of 261) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-03-06_20-31-19/tests/QMMM/QS/regtest-4 crys_per_qmmm.inp -0.08375440741138 OK ( 2.35 sec) crys_per_qmmm_anal.inp -0.03306937253941 OK ( 2.32 sec) crys_per_qmmm_spln.inp -0.03306936689209 OK ( 2.52 sec) crys_per_qmmm_none.inp -0.08375440741158 OK ( 1.34 sec) acn-qmmm-re.inp -14.78512402428165 OK ( 0.77 sec) acn-conn-1.inp -291.88277950555374 OK ( 2.64 sec) wat_nacl.inp -16.691503876245214 OK ( 2.53 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-03-06_20-31-19/tests/QMMM/QS/regtest-4 (197 of 261) done in 19.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-03-06_20-31-19/tests/QMMM/QS/regtest-2-swave (209 of 261) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-03-06_20-31-19/tests/QMMM/QS/regtest-gapw C11H24-qmmmgapwall-gauss-0.inp -156.88271046730762 OK ( 2.79 sec) C11H24-qmmmgapw-gauss-0.inp -28.0421973526 OK ( 3.10 sec) H2O-qmmm-gapw-fdbg.inp -16.93909155475014 OK ( 7.99 sec) H2O-qmmm-hfx.inp -0.176043379384E+02 OK ( 6.37 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-03-06_20-31-19/tests/QMMM/QS/regtest-gapw (195 of 261) done in 24.00 sec >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-03-06_20-31-19/tests/QS/regtest-gpw-9 nlcc-mix.inp -18.10530459905853 OK ( 10.91 sec) C2H4_GRRM.inp -13.92453880694765 OK ( 0.30 sec) h2o_GRRM.inp 1465.675518 OK ( 3.68 sec) C2H4_frozen_GRRM.inp -13.92453880694764 OK ( 0.38 sec) h2o_frozen_GRRM.inp 872.277571 OK ( 2.49 sec) C2H4_SCINE.inp -13.13721155240731 OK ( 0.56 sec) h2o_SCINE.inp 1465.675518 OK ( 3.54 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-03-06_20-31-19/tests/QS/regtest-gpw-9 (194 of 261) done in 27.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-03-06_20-31-19/tests/Fist/regtest-8 (210 of 261) Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-03-06_20-31-19/tests/QS/regtest-cdft-2 (211 of 261) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-03-06_20-31-19/tests/Fist/regtest-1-1 Si_1000.inp -0.170183162315E+03 OK ( 0.21 sec) pot_input.inp 0.427871243040E-01 OK ( 0.07 sec) pot_bond.inp 0.183201063777E-01 OK ( 0.06 sec) pot_bend.inp 0.639901811696E-02 OK ( 0.07 sec) pot_ub.inp 0.295925973407E-02 OK ( 0.06 sec) pot_tor.inp 0.118778830725E-01 OK ( 0.07 sec) pot_onfo.inp -0.135101556757E-04 OK ( 0.07 sec) pot_onfo_elec.inp -0.135101556757E-04 OK ( 0.10 sec) gmax.inp -0.108299222629E+01 OK ( 0.15 sec) argon_wildcard.inp -0.209634929499E+00 OK ( 0.14 sec) argon_muc.inp -0.417066334171E+00 OK ( 1.06 sec) argon_muc-r.inp -0.419092358902E+00 OK ( 1.14 sec) argon.inp -0.211229963864E+00 OK ( 0.81 sec) argon_npt.inp -0.205974024480E+00 OK ( 0.68 sec) water_1.inp 0.374760458659E-02 OK ( 1.08 sec) water_1_res_1.inp 0.280676726224E-02 OK ( 0.16 sec) water_1_res_2.inp 0.906352439916E-02 OK ( 0.16 sec) water_1_res_3.inp 0.801094550498E-02 OK ( 0.15 sec) water_2.inp 0.268336530288E-02 OK ( 0.95 sec) water_2_rescaleF.inp 0.938701018854E+00 OK ( 1.08 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-03-06_20-31-19/tests/Fist/regtest-1-1 (198 of 261) done in 21.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-03-06_20-31-19/tests/QS/regtest-almo-eda (212 of 261) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-03-06_20-31-19/tests/QS/regtest-chi-1 H2O-chi-gpw-1.inp 0.212696E+03 OK ( 3.16 sec) H2O-chi-gpw-2.inp 0.212696E+03 OK ( 3.38 sec) O2-uks-chi-gpw-1.inp 0.102375E+03 OK ( 6.44 sec) O2-uks-chi-gpw-2.inp 0.102373E+03 OK ( 6.66 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-03-06_20-31-19/tests/QS/regtest-chi-1 (199 of 261) done in 23.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-03-06_20-31-19/tests/Fist/regtest-gauss (213 of 261) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-03-06_20-31-19/tests/Fist/regtest-14 argon-nve.inp -0.174623742212E+00 OK ( 0.88 sec) argon-nose.inp -0.169562375558E+00 OK ( 1.13 sec) argon-csvr.inp -0.170032262039E+00 OK ( 1.00 sec) argon-gle.inp -0.178882251343E+00 OK ( 1.15 sec) argon-gle_r.inp -0.170320310331E+00 OK ( 0.96 sec) water_mm3.inp 0.003534941656640 OK ( 0.01 sec) lamol.inp 0.808816509404E+00 OK ( 1.79 sec) imp_test_11.inp 0.804574647188983 OK ( 0.02 sec) imp_test_12.inp 0.804574647188983 OK ( 0.03 sec) imp_test_21.inp 0.804574647188983 OK ( 0.02 sec) imp_test_22.inp 0.804574647188983 OK ( 0.02 sec) opbend_test.inp 3.691532536434223 OK ( 0.03 sec) 11_exvdw_12_exei.inp 1.750198649929874 OK ( 0.03 sec) 11_exvdw_11_exei.inp -3.230293212724743 OK ( 0.03 sec) 12_exvdw_12_exei.inp 1.313453412771052 OK ( 0.03 sec) 12_exvdw_12_exei_list_1.inp -3.667038449883563 OK ( 0.03 sec) 12_exvdw_12_exei_list_1_check.inp -3.667038449883563 OK ( 0.02 sec) 12_exvdw_12_exei_list_2.inp 1.750198649929874 OK ( 0.03 sec) 12_exvdw_12_exei_list_2_c.inp 1.750198649929874 OK ( 0.02 sec) 12_exvdw_12_exei_list_empty.inp -3.230293212724743 OK ( 0.03 sec) H2O-1-fues.inp 0.015367750775911 OK ( 0.01 sec) ignore.inp -0.911636536623E-06 OK ( 0.07 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-03-06_20-31-19/tests/Fist/regtest-14 (200 of 261) done in 20.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-03-06_20-31-19/tests/SE/regtest-3-3 (214 of 261) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-03-06_20-31-19/tests/Fist/regtest-10 ar3_angvel_zero_000.inp -0.189300330270E-03 OK ( 0.15 sec) ar3_angvel_zero_001.inp -0.281894421237E-03 OK ( 0.21 sec) ar3_angvel_zero_002.inp -0.187969911467E-03 OK ( 0.15 sec) water_2_angvel_zero_000.inp 0.419276310080E-02 OK ( 0.22 sec) water_2_angvel_zero_001.inp 0.434526284501E-02 OK ( 0.20 sec) water_2_angvel_zero_002.inp 0.654998307196E-03 OK ( 0.15 sec) nh3-meta-0.inp 0.110355972496E+00 OK ( 0.64 sec) nh3-meta-1.inp 0.239548069118E-01 OK ( 0.66 sec) nh3-meta-2.inp 0.646119453294E-02 OK ( 0.67 sec) nh3-meta-3.inp 0.256487807803E-02 OK ( 0.65 sec) nh3-meta-4.inp 0.152944525814E-01 OK ( 1.21 sec) c60_pl_pl_angl1_restr.inp -0.148068455776E+02 OK ( 1.79 sec) c60_pl_pl_angl2_restr.inp -0.147676373113E+02 OK ( 1.31 sec) c60_meta_lagr.inp -0.146982914564E+02 OK ( 0.30 sec) 2gly_mtd_rp_dp_rmsd.inp -0.286918916536E+00 OK ( 0.83 sec) 2gly_mtd_rprmsd.inp -0.283975150003E+00 OK ( 0.75 sec) 2gly_mtd_dprmsd.inp -0.287254064957E+00 OK ( 0.83 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-03-06_20-31-19/tests/Fist/regtest-10 (201 of 261) done in 21.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-03-06_20-31-19/tests/QS/regtest-epr-2 (215 of 261) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-03-06_20-31-19/tests/QMMM/SE/regtest_2 nh3_g4x6_excl_mm.inp -0.913069017786E+01 OK ( 0.71 sec) nh3_g4x6_excl_qm.inp -0.913127863162E+01 OK ( 0.78 sec) water_colv_excl_mm.inp -0.128071776255E+02 OK ( 0.77 sec) water_colv_excl_qm.inp -0.128078086386E+02 OK ( 0.80 sec) water_fixd_excl_mm.inp -0.128094856912E+02 OK ( 0.51 sec) water_fixd_excl_qm.inp -0.128087667071E+02 OK ( 0.74 sec) water_g3x3_excl_mm.inp -0.128057061878E+02 OK ( 0.58 sec) water_g3x3_excl_qm.inp -0.128090813557E+02 OK ( 0.69 sec) Si_tersoff_qmmm.inp -3418.06809308955690 OK ( 5.70 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-03-06_20-31-19/tests/QMMM/SE/regtest_2 (204 of 261) done in 17.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-03-06_20-31-19/tests/QS/regtest-ot-1-vib (216 of 261) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-03-06_20-31-19/tests/QS/regtest-cdft-1 water-noconstraint.inp -17.09249024668600 OK ( 2.23 sec) water-cdft-1.inp 7.980507208154 OK ( 0.43 sec) water-cdft-2.inp 7.980507208154 OK ( 0.47 sec) water-cdft-3.inp 7.980507208154 OK ( 0.48 sec) water-cdft-4.inp 7.980507208154 OK ( 0.49 sec) water-cdft-5.inp 7.980507208154 OK ( 0.51 sec) water-cdft-6.inp 7.980507208154 OK ( 0.47 sec) water-cdft-9.inp 9.993315307080 OK ( 5.58 sec) water-cdft-7.inp 7.895327942825 OK ( 0.43 sec) water-cdft-8.inp 7.980463707323 OK ( 0.48 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-03-06_20-31-19/tests/QS/regtest-cdft-1 (203 of 261) done in 18.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-03-06_20-31-19/tests/QS/regtest-all-electron (217 of 261) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-03-06_20-31-19/tests/QS/regtest-ot-refine h2o_ot_refine_1.inp -17.15555830623750 OK ( 0.83 sec) h2o_ot_refine_2.inp -17.09533893327905 OK ( 0.78 sec) h2o_ot_refine_diis_1.inp -17.16034285286433 OK ( 0.89 sec) h2o_ot_refine_diis_2.inp -17.13286784415033 OK ( 0.94 sec) o2_ot_refine_1.inp -31.50322326962601 OK ( 1.51 sec) o2_ot_refine_2.inp -31.29867256671338 OK ( 1.36 sec) o2_ot_refine_diis_1.inp -31.68975974949760 OK ( 1.86 sec) o2_ot_refine_diis_2.inp -31.26277230138914 OK ( 1.74 sec) ethylene_l1_loc.inp 0.4063601640E+02 OK ( 1.49 sec) o2_ot_refine_roks.inp -31.23722653728793 OK ( 1.45 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-03-06_20-31-19/tests/QS/regtest-ot-refine (202 of 261) done in 20.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-03-06_20-31-19/tests/QS/regtest-hybrid-1 (218 of 261) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-03-06_20-31-19/tests/QS/regtest-gapw-2 Li-ROKS.inp -7.33891040994158 OK ( 1.48 sec) NO2-ROKS.inp -203.77833570926856 OK ( 2.91 sec) C-levelshift.inp -37.44694658477974 OK ( 1.55 sec) H2-pbe-restart-run.inp -0.60698327541572 OK ( 4.88 sec) H2-pbe-restart-rerun.inp -0.60698327541578 OK ( 1.62 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-03-06_20-31-19/tests/QS/regtest-gapw-2 (206 of 261) done in 16.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-03-06_20-31-19/tests/FARMING/regtest-1 (219 of 261) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-03-06_20-31-19/tests/QS/regtest-mp2-1 H2O-01.inp -76.263035235007038 OK ( 7.63 sec) Li.inp -7.442887463667539 OK ( 9.63 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-03-06_20-31-19/tests/QS/regtest-mp2-1 (205 of 261) done in 20.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-03-06_20-31-19/tests/FE/regtest-1 (220 of 261) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-03-06_20-31-19/tests/QS/regtest-md-lgvregion langevin_regions-1.inp -34.28350497030235 OK ( 1.50 sec) langevin_regions-2.inp -34.29678091855101 OK ( 1.58 sec) langevin_regions-3.inp -34.28350497030231 OK ( 1.51 sec) langevin_regions-4.inp -34.28727330165427 OK ( 1.58 sec) langevin_regions-5.inp -34.36743843099166 OK ( 2.24 sec) langevin_regions-6.inp -34.36335813030897 OK ( 1.87 sec) langevin_regions-7.inp -34.37404120268171 OK ( 2.06 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-03-06_20-31-19/tests/QS/regtest-md-lgvregion (208 of 261) done in 17.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-03-06_20-31-19/tests/Fist/regtest-9 (221 of 261) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-03-06_20-31-19/tests/QS/regtest-stress LiH-stress-lda-rks.inp 1.43216316861E-02 OK ( 3.26 sec) LiH-stress-lda-uks.inp -5.41331233598E-02 OK ( 4.89 sec) LiH-stress-pbe-rks.inp 3.10592428840E-01 OK ( 4.93 sec) LiH-stress-pbe-uks.inp 1.15090744258E-01 OK ( 7.98 sec) SiC-stress-pbe-nlcc.inp -1.84632367133E+01 OK ( 4.32 sec) SiC-stress-tpss.inp 1.33145056112E+00 OK ( 26.47 sec) LiH-stress-pbe-uks-vdW.inp -2.66523490021E-01 OK ( 8.17 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-03-06_20-31-19/tests/QS/regtest-stress (183 of 261) done in 65.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-03-06_20-31-19/tests/QS/regtest-ot-refine-3 (222 of 261) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-03-06_20-31-19/tests/QS/regtest-almo-eda almo-eda-x.inp -85.963743073053337 OK ( 12.52 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-03-06_20-31-19/tests/QS/regtest-almo-eda (212 of 261) done in 14.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-03-06_20-31-19/tests/Fist/regtest-11 (223 of 261) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-03-06_20-31-19/tests/QS/regtest-cdft-2 HeH-noconstraint.inp -3.01067446615106 OK ( 1.84 sec) He+-noconstraint.inp -2.05007934458407 OK ( 0.53 sec) H-noconstraint.inp -0.45734465780303 OK ( 0.55 sec) HeH-cdft-1.inp 1.200733561962 OK ( 0.38 sec) HeH-cdft-2.inp 1.599542796625 OK ( 0.58 sec) HeH-cdft-3.inp 1.415849431284 OK ( 0.42 sec) HeH-cdft-4.inp 1.707100731286 OK ( 0.56 sec) HeH-cdft-9.inp 0.000000000000 OK ( 0.72 sec) HeH-cdft-5.inp 0.1451730892931 OK ( 0.87 sec) HeH-cdft-6.inp 0.1451730892931 OK ( 0.94 sec) HeH-cdft-7.inp 0.1451730892931 OK ( 0.87 sec) HeH-cdft-8.inp 1.415849431284 OK ( 0.39 sec) HeH-cdft-10.inp 0.000000000000 OK ( 0.66 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-03-06_20-31-19/tests/QS/regtest-cdft-2 (211 of 261) done in 18.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-03-06_20-31-19/tests/QS/regtest-as (224 of 261) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-03-06_20-31-19/tests/Fist/regtest-gauss gsscs-gsscs.inp -0.157193249321371 OK ( 0.01 sec) gss-gsscs.inp -0.178953914220066 OK ( 0.01 sec) gss-gss.inp -0.141427140569007 OK ( 0.01 sec) gss-pntcs.inp -0.166636417376163 OK ( 0.01 sec) pntcs-gsscs.inp -0.206348926910702 OK ( 0.01 sec) pntcs-pntcs.inp -0.202570939121215 OK ( 0.01 sec) pnt-gsscs.inp -0.213789292944910 OK ( 0.01 sec) pnt-gss.inp -0.191065289715061 OK ( 0.01 sec) pnt-pntcs.inp -0.206857725628395 OK ( 0.01 sec) pnt-pnt.inp -0.205901899421172 OK ( 0.01 sec) gcd.gcd.inp -0.237489897094127 OK ( 0.01 sec) gcd.pcd.inp -0.210803365501400 OK ( 0.01 sec) gc_.gcd.inp -0.195304427242750 OK ( 0.01 sec) gc_.gq_.inp -0.240496263356152 OK ( 0.01 sec) gc_.pcd.inp -0.186788602367862 OK ( 0.01 sec) g_d.g_d.inp 0.002890736790409 OK ( 0.01 sec) g_d.p_d.inp 0.001676117356686 OK ( 0.01 sec) pcd.gcd.inp -0.210803365501400 OK ( 0.01 sec) pcd.pcd.inp -0.247802765044786 OK ( 0.01 sec) pc_.gcd.inp -0.186788602367862 OK ( 0.01 sec) pc_.gq_.inp -0.212546527552354 OK ( 0.01 sec) pc_.pcd.inp -0.190337985083343 OK ( 0.01 sec) pc_.pq_.inp -0.251871329336476 OK ( 0.01 sec) p_d.g_d.inp 0.001676117356686 OK ( 0.01 sec) p_d.p_d.inp 0.003912081049702 OK ( 0.01 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-03-06_20-31-19/tests/Fist/regtest-gauss (213 of 261) done in 15.00 sec >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-03-06_20-31-19/tests/QMMM/QS/regtest-2-erf H2O-qmmm-gauss-14-geep-2.inp -12.90417644796132 OK ( 0.28 sec) H2O-qmmm-gauss-14-geep-3.inp -12.90712061195513 OK ( 0.26 sec) H2O-qmmm-gauss-14-geep-4.inp -12.90733560861444 OK ( 0.28 sec) H2O-qmmm-gauss-14-geep-5.inp -12.92642686633616 OK ( 0.30 sec) H2O-qmmm-gauss-14-geep-6.inp -12.92230602229930 OK ( 0.30 sec) H2O-qmmm-gauss-14-geep-7.inp -12.91849696653134 OK ( 0.24 sec) H2O-qmmm-gauss-14-geep-8.inp -12.91621682584140 OK ( 0.31 sec) H2O-qmmm-gauss-14-geep-9.inp -12.91437166178051 OK ( 0.35 sec) H2O-qmmm-gauss-14-geep-10.inp -12.91328069125533 OK ( 0.35 sec) H2O-qmmm-gauss-14-geep-11.inp -12.91297474164520 OK ( 0.30 sec) H2O-qmmm-gauss-14-geep-12.inp -12.91332340554817 OK ( 0.40 sec) H2O-qmmm-gauss-14-geep-13.inp -12.91325023093018 OK ( 0.39 sec) H2O-qmmm-gauss-14-geep-14.inp -12.91299456138501 OK ( 0.62 sec) H2O-qmmm-gauss-14-geep-15.inp -12.91325018773295 OK ( 2.05 sec) H2O-qmmm-gauss-14-geep-16.inp -12.91325925146000 OK ( 1.59 sec) H2O-qmmm-gauss-14-geep-17.inp -12.91336718381622 OK ( 1.99 sec) H2O-qmmm-gauss-14-geep-18.inp -12.91336753630966 OK ( 2.53 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-03-06_20-31-19/tests/QMMM/QS/regtest-2-erf (207 of 261) done in 23.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-03-06_20-31-19/tests/QS/regtest-rtp-1 (225 of 261) Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-03-06_20-31-19/tests/Fist/regtest-13 (226 of 261) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-03-06_20-31-19/tests/QMMM/QS/regtest-2-swave H2O-qmmm-gauss-14-geep-2.inp -12.90734521130154 OK ( 0.29 sec) H2O-qmmm-gauss-14-geep-3.inp -12.91283408329366 OK ( 0.27 sec) H2O-qmmm-gauss-14-geep-4.inp -12.91058208429832 OK ( 0.22 sec) H2O-qmmm-gauss-14-geep-5.inp -12.94682754744067 OK ( 0.27 sec) H2O-qmmm-gauss-14-geep-6.inp -12.92452860733210 OK ( 0.27 sec) H2O-qmmm-gauss-14-geep-7.inp -12.92123918723887 OK ( 0.30 sec) H2O-qmmm-gauss-14-geep-8.inp -12.91960951301398 OK ( 0.30 sec) H2O-qmmm-gauss-14-geep-9.inp -12.91867786990623 OK ( 0.25 sec) H2O-qmmm-gauss-14-geep-10.inp -12.91834967974049 OK ( 0.32 sec) H2O-qmmm-gauss-14-geep-11.inp -12.91820135888067 OK ( 0.34 sec) H2O-qmmm-gauss-14-geep-12.inp -12.91847144760113 OK ( 0.38 sec) H2O-qmmm-gauss-14-geep-13.inp -12.91841635716511 OK ( 0.37 sec) H2O-qmmm-gauss-14-geep-14.inp -12.91812153531944 OK ( 0.40 sec) H2O-qmmm-gauss-14-geep-15.inp -12.91839103491299 OK ( 0.45 sec) H2O-qmmm-gauss-14-geep-16.inp -12.91855954616842 OK ( 0.52 sec) H2O-qmmm-gauss-14-geep-17.inp -12.91861259601989 OK ( 0.83 sec) H2O-qmmm-gauss-14-geep-18.inp -12.91839462799044 OK ( 5.66 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-03-06_20-31-19/tests/QMMM/QS/regtest-2-swave (209 of 261) done in 22.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-03-06_20-31-19/tests/QS/regtest-nmr-3 (227 of 261) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-03-06_20-31-19/tests/Fist/regtest-8 G87.inp -0.145433971013E+01 OK ( 3.47 sec) G87_2.inp -0.145433971013E+01 OK ( 3.40 sec) G96.inp -0.136974966200E+01 OK ( 3.51 sec) G96_ei_scale.inp -0.145768067252E+01 OK ( 3.52 sec) water.inp -0.217671791223E-04 OK ( 1.08 sec) water_vel.inp 0.326955141887E-03 OK ( 0.87 sec) water_2.inp 0.210987116850E-02 OK ( 1.09 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-03-06_20-31-19/tests/Fist/regtest-8 (210 of 261) done in 21.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-03-06_20-31-19/tests/NEB/regtest-2 (228 of 261) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-03-06_20-31-19/tests/SE/regtest-3-3 wfn_ex1.inp -636.12635377880861 OK ( 2.11 sec) wfn_ex2.inp -636.12635360967874 OK ( 1.86 sec) wfn_ex3.inp -636.12635356503245 OK ( 1.97 sec) wfn_ex4.inp -636.12635359101057 OK ( 2.25 sec) H2O-4.inp -636.04298707511532 OK ( 3.70 sec) LiH.inp 1.04528094398E+01 OK ( 0.95 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-03-06_20-31-19/tests/SE/regtest-3-3 (214 of 261) done in 17.00 sec >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-03-06_20-31-19/tests/QS/regtest-all-electron H2O-xrd.inp -9.9999991403 OK ( 1.79 sec) H2O-rhotot-cube.inp -9.9999990366 OK ( 2.80 sec) NO2-rhotot-cube.inp -1.0000002244 OK ( 7.04 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-03-06_20-31-19/tests/QS/regtest-all-electron (217 of 261) done in 14.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-03-06_20-31-19/tests/QS/regtest-cdft-3-1 (229 of 261) Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-03-06_20-31-19/tests/QS/regtest-mom-1 (230 of 261) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-03-06_20-31-19/tests/QS/regtest-epr-2 NO2-EPR-1.inp -0.344563E-02 OK ( 7.22 sec) NO2-EPR-2.inp -0.252817E-02 OK ( 2.66 sec) NO2-EPR-3.inp -0.358602E-02 OK ( 3.64 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-03-06_20-31-19/tests/QS/regtest-epr-2 (215 of 261) done in 16.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-03-06_20-31-19/tests/NEB/regtest-1 (231 of 261) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-03-06_20-31-19/tests/FARMING/regtest-1 farming-1.inp - OK ( 1.03 sec) farming-2.inp - OK ( 0.92 sec) farming-3.inp - OK ( 0.98 sec) farming-4.inp - OK ( 0.95 sec) farming-5.inp - OK ( 1.08 sec) farming-6.inp - OK ( 0.94 sec) farming-7.inp - OK ( 1.03 sec) farming-8.inp - OK ( 0.98 sec) farming-9.inp - OK ( 0.18 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-03-06_20-31-19/tests/FARMING/regtest-1 (219 of 261) done in 14.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-03-06_20-31-19/tests/QS/regtest-pao-3 (232 of 261) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-03-06_20-31-19/tests/QS/regtest-hybrid-1 H2O-hybrid-bhandh.inp -75.90482120088582 OK ( 3.47 sec) H2O-hybrid-bhandhlyp.inp -76.33558053104161 OK ( 3.30 sec) H2O-hybrid-pbe0.inp -76.31995335312675 OK ( 3.46 sec) H2O-hybrid-b3lyp.inp -76.37338940401860 OK ( 3.10 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-03-06_20-31-19/tests/QS/regtest-hybrid-1 (218 of 261) done in 16.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-03-06_20-31-19/tests/optimize_input/regtest-1 (233 of 261) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-03-06_20-31-19/tests/QS/regtest-rpa-cubic-scaling Cubic_RPA_H2O_standard.inp RUNTIME FAIL Cubic_RPA_H2O_check_filtering.inp RUNTIME FAIL Cubic_RPA_2x_H2_check_filtering.inp RUNTIME FAIL Cubic_RPA_CH3.inp RUNTIME FAIL Cubic_RPA_H2O_standard_svd.inp RUNTIME FAIL RPA_kpoints_H2O.inp RUNTIME FAIL RPA_kpoints_H2O_batched.inp RUNTIME FAIL RPA_kpoints_from_Gamma_H2O.inp RUNTIME FAIL <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-03-06_20-31-19/tests/QS/regtest-rpa-cubic-scaling (168 of 261) done in 106.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-03-06_20-31-19/tests/QS/regtest-spin-spin-1 (234 of 261) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-03-06_20-31-19/tests/Fist/regtest-11 H2O-32_NVT_CSVR_gen1.inp -0.609208076083E+00 OK ( 0.24 sec) H2O-32_NVT_CSVR_gen2.inp -0.532133592588E+00 OK ( 0.28 sec) H2O-32_NVT_CSVR_gen3.inp -0.500113893497E+00 OK ( 0.26 sec) H2O-32_NVT_NOSE_gen_noCNS0.inp -0.492823650978E+00 OK ( 0.29 sec) H2O-32_NVT_CSVR_gen_noCNS1.inp -0.509272888286E+00 OK ( 0.30 sec) H2O-32_NVT_CSVR_gen_noCNS1_R.inp -0.458244617541E+00 OK ( 0.27 sec) H2O-32_NVT_CSVR_gen_noCNS2.inp -0.505086327342E+00 OK ( 0.31 sec) H2O-32_NVT_CSVR_gen_noCNS2_R.inp -0.448996689945E+00 OK ( 0.26 sec) H2O-32_NVT_NOSE_gen_noCNS1.inp -0.495791635301E+00 OK ( 0.32 sec) H2O-32_NVT_NOSE_gen_noCNS1_R.inp -0.494111874054E+00 OK ( 0.31 sec) H2O-32_NVT_NOSE_gen_noCNS2.inp -0.484511068410E+00 OK ( 0.32 sec) H2O-32_NVT_NOSE_gen_noCNS2_R.inp -0.470407397710E+00 OK ( 0.27 sec) H2O-32_NVT_CSVR_gen_noCNS3.inp -0.505086327342E+00 OK ( 0.28 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-03-06_20-31-19/tests/Fist/regtest-11 (223 of 261) done in 11.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-03-06_20-31-19/tests/QS/regtest-properties/resp (235 of 261) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-03-06_20-31-19/tests/Fist/regtest-9 H2O-32_NVT_CSVR_globF.inp -0.594494369558E+00 OK ( 0.57 sec) H2O-32_NVT_CSVR_glob.inp -0.606158760439E+00 OK ( 0.34 sec) H2O-32_NVT_CSVR_globR.inp -0.594494370364E+00 OK ( 0.33 sec) H2O-32_NVT_CSVR_massF.inp -0.403115665698E+00 OK ( 0.50 sec) H2O-32_NVT_CSVR_mass.inp -0.441280362084E+00 OK ( 0.40 sec) H2O-32_NVT_CSVR_massR.inp -0.403115665698E+00 OK ( 0.35 sec) H2O-32_NVT_CSVR_molF.inp -0.606477300601E+00 OK ( 0.61 sec) H2O-32_NVT_CSVR_mol.inp -0.608903932690E+00 OK ( 0.31 sec) H2O-32_NVT_CSVR_molR.inp -0.606477301121E+00 OK ( 0.35 sec) H2O-32_NPT_CVSR.inp -0.599486060226E+00 OK ( 0.42 sec) H2O-32_NPT_CVSR_R.inp -0.603458129778E+00 OK ( 0.34 sec) H2O-32_NPT_CVSR_NOSE.inp -0.598703932963E+00 OK ( 0.39 sec) H2O-32_NPT_CVSR_NOSE_R.inp -0.609158139561E+00 OK ( 0.32 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-03-06_20-31-19/tests/Fist/regtest-9 (221 of 261) done in 14.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-03-06_20-31-19/tests/QS/regtest-nmr-2 (236 of 261) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-03-06_20-31-19/tests/QS/regtest-ot-refine-3 h2o_ot_lwdn_on_the_fly_l1.inp -17.13045715683766 OK ( 0.46 sec) h2o_ot_poly_on_the_fly_l1.inp -17.13045715683766 OK ( 0.61 sec) o2_ot_lwdn_on_the_fly_l1.inp -31.70815200232903 OK ( 0.88 sec) o2_ot_poly_on_the_fly_l1.inp -31.70815200232904 OK ( 0.98 sec) h2o_ot_refine_3.inp -17.08884672065216 OK ( 0.38 sec) h2o_ot_refine_4.inp -17.11857283464191 OK ( 0.37 sec) o2_ot_refine_3.inp -31.60858514413053 OK ( 0.58 sec) o2_ot_refine_4.inp -31.58768162895353 OK ( 0.45 sec) h2o_ot_precond_1.inp -16.05766867329450 OK ( 0.19 sec) h2o_ot_precond_2.inp -16.06790080254981 OK ( 0.17 sec) h2o_ot_precond_3.inp -16.02559849783377 OK ( 0.17 sec) h2o_ot_precond_4.inp -15.85782186391540 OK ( 0.18 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-03-06_20-31-19/tests/QS/regtest-ot-refine-3 (222 of 261) done in 13.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-03-06_20-31-19/tests/SE/regtest-3-1 (237 of 261) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-03-06_20-31-19/tests/QS/regtest-pao-3 He_ref.inp -2.889334869153417 OK ( 0.91 sec) He_pao_initguess_exp.inp -2.888972913350860 OK ( 0.54 sec) He_pao_initguess_fock.inp -2.888972913350860 OK ( 0.56 sec) He_pao_initguess_rotinv.inp -2.888972913350860 OK ( 0.56 sec) He_pao_initguess_gth.inp -2.888972913350860 OK ( 0.61 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-03-06_20-31-19/tests/QS/regtest-pao-3 (232 of 261) done in 7.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-03-06_20-31-19/tests/Fist/regtest-field (238 of 261) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-03-06_20-31-19/tests/optimize_input/regtest-1 argon-ref.inp - OK ( 0.11 sec) driver.inp 0.1072347063760515E+03 OK ( 0.45 sec) driver-restart.inp 0.1076965059321604E+03 OK ( 0.88 sec) driver-stride.inp 0.1072343388958498E+03 OK ( 0.29 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-03-06_20-31-19/tests/optimize_input/regtest-1 (233 of 261) done in 5.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-03-06_20-31-19/tests/FE/regtest-3 (239 of 261) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-03-06_20-31-19/tests/NEB/regtest-1 2gly_B-NEB.inp -0.25722568775374 OK ( 1.26 sec) 2gly_CI-NEB.inp -0.18925537289845 OK ( 1.14 sec) 2gly_EB-NEB.inp 49.32408422891560 OK ( 1.25 sec) 2gly_IT-NEB.inp 0.38518828458658 OK ( 1.02 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-03-06_20-31-19/tests/NEB/regtest-1 (231 of 261) done in 8.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-03-06_20-31-19/tests/QS/regtest-optbas (240 of 261) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-03-06_20-31-19/tests/QS/regtest-as h2o.inp -17.12434837130643 OK ( 2.16 sec) be.inp -14.49107600944336 OK ( 8.67 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-03-06_20-31-19/tests/QS/regtest-as (224 of 261) done in 12.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-03-06_20-31-19/tests/QS/regtest-linearscaling (241 of 261) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-03-06_20-31-19/tests/QS/regtest-rtp-1 H2plus-rtp.inp -0.52809706564927 OK ( 1.89 sec) H2plus-rtp-1.inp -0.52809706564927 OK ( 0.85 sec) H2-rtp.inp -0.90223968349592 OK ( 0.96 sec) H2-emd.inp -0.902240019418E+00 OK ( 1.38 sec) H2plus-emd-1.inp -0.650541653984E+00 OK ( 1.10 sec) H2plus-emd.inp -0.640455127882E+00 OK ( 1.72 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-03-06_20-31-19/tests/QS/regtest-rtp-1 (225 of 261) done in 12.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-03-06_20-31-19/tests/SWARM/regtest-glbopt-1 (242 of 261) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-03-06_20-31-19/tests/FE/regtest-1 Solv_alch_chng.inp -0.736767743388E+01 OK ( 5.77 sec) Solv_alch_chng_dist.inp -0.736767743388E+01 OK ( 5.54 sec) Solv_alch_chng_simpl.inp -0.736767743388E+01 OK ( 5.72 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-03-06_20-31-19/tests/FE/regtest-1 (220 of 261) done in 20.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-03-06_20-31-19/tests/TAMC/regtest (243 of 261) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-03-06_20-31-19/tests/Fist/regtest-field efield.inp - OK ( 0.17 sec) dfield.inp - OK ( 0.10 sec) efield_md.inp 0.374760458659E-02 OK ( 0.89 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-03-06_20-31-19/tests/Fist/regtest-field (238 of 261) done in 3.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-03-06_20-31-19/tests/QS (244 of 261) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-03-06_20-31-19/tests/NEB/regtest-2 2gly_DIIS-OEP-NEB.inp -1.27851383604438 OK ( 1.32 sec) 2gly_DIIS-NEB.inp -2.62726002522028 OK ( 1.37 sec) 2gly_DIIS-SD-NEB.inp -0.92697352460280 OK ( 0.77 sec) 2gly_DIIS-SD-2.inp -1.06490775790867 OK ( 1.20 sec) 2gly_DIIS-DNEB.inp -1.91989337360324 OK ( 1.36 sec) 2gly_DIIS-SM.inp 1.75820641299428 OK ( 1.12 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-03-06_20-31-19/tests/NEB/regtest-2 (228 of 261) done in 12.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-03-06_20-31-19/tests/NEB/regtest-3 (245 of 261) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-03-06_20-31-19/tests/QS/regtest-cdft-3-1 HeH-noconstraint.inp -3.01067446615106 OK ( 1.91 sec) HeH-cdft-state-1.inp 0.048406444539 OK ( 2.51 sec) HeH-cdft-state-2-reversed.inp -1.819391902439 OK ( 2.47 sec) HeH-mixed-cdft-reversed-1.inp 616.641603576140 OK ( 0.70 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-03-06_20-31-19/tests/QS/regtest-cdft-3-1 (229 of 261) done in 11.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-03-06_20-31-19/tests/QS/regtest-lsroks (246 of 261) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-03-06_20-31-19/tests/Fist/regtest-13 pc-222.inp -0.176219641248E+02 OK ( 7.46 sec) check_ex_14.inp 0.005020140884419 OK ( 0.05 sec) test_ex_14.inp 0.005020140884419 OK ( 0.07 sec) si_muc_cell_opt.inp -2.7222286209 OK ( 0.07 sec) H2O2_auto_excl.inp 1.344430914415782 OK ( 0.01 sec) H2O2_topo_excl.inp 1.351188670996930 OK ( 0.01 sec) SF6_auto_excl.inp 0.036554090374405 OK ( 0.01 sec) SF6_topo_excl.inp 0.050504879801888 OK ( 0.01 sec) Pt_1H2O_eam_tersoff.inp -0.323317211983553 OK ( 0.04 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-03-06_20-31-19/tests/Fist/regtest-13 (226 of 261) done in 14.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-03-06_20-31-19/tests/QMMM/QS/regtest-lrigpw (247 of 261) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-03-06_20-31-19/tests/SE/regtest-3-1 H2O-MNDO-2.inp -351.42145109555827 OK ( 0.42 sec) H-0.inp -0.319258384771667 OK ( 0.07 sec) H2-0.inp -0.993280881213762 OK ( 0.14 sec) H2.inp -0.037305167769230 OK ( 0.15 sec) H2O-MNDO.inp -12.913048351744973 OK ( 0.65 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-03-06_20-31-19/tests/SE/regtest-3-1 (237 of 261) done in 5.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-03-06_20-31-19/tests/FE/regtest-2 (248 of 261) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-03-06_20-31-19/tests/QS/regtest-mom-1 h2o_pbe_gs.inp -17.22362524418281 OK ( 1.00 sec) h2o_pbe_mom_s1.inp -16.95846444426306 OK ( 0.99 sec) h2o_pbe_mom_s2.inp -16.85959056543659 OK ( 1.05 sec) h2o_pbe_mom_s3.inp -16.81975343065712 OK ( 0.97 sec) h2o_pbe_t1.inp -16.96729857610821 OK ( 1.20 sec) h2o_pbe_mom_t2.inp -16.87080862224992 OK ( 0.91 sec) h2o_pbe_mom_t3.inp -16.82720533371030 OK ( 0.94 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-03-06_20-31-19/tests/QS/regtest-mom-1 (230 of 261) done in 12.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-03-06_20-31-19/tests/QS/regtest-fftw (249 of 261) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-03-06_20-31-19/tests/QS/regtest-spin-spin-1 ch4-gapw-issc-1.inp - OK ( 0.76 sec) ch4-gapw-issc-2.inp 0.1124123675279342E+01 OK ( 0.98 sec) no-gapw-issc-1.inp 0.2411285288645654E+03 OK ( 1.05 sec) nh3-issc-op-1.inp 0.1840828423510557E+02 OK ( 0.41 sec) ch4-gapw-issc-pso-1.inp 0.386542E+01 OK ( 0.89 sec) he-polar-1.inp 0.136258E+02 OK ( 0.30 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-03-06_20-31-19/tests/QS/regtest-spin-spin-1 (234 of 261) done in 8.00 sec >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-03-06_20-31-19/tests/QS/regtest-nmr-3 ch2o-nmr-nics-1.inp 0.189644E+04 OK ( 6.43 sec) h2o-nmr-nics-1.inp 0.624978E+02 OK ( 3.27 sec) no-gapw-nics.inp 0.165144E+05 OK ( 1.70 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-03-06_20-31-19/tests/QS/regtest-nmr-3 (227 of 261) done in 14.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-03-06_20-31-19/tests/ATOM/regtest-libxc (250 of 261) Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-03-06_20-31-19/tests/QS/regtest-sto (251 of 261) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-03-06_20-31-19/tests/QS/regtest-linearscaling test-shrt.inp - OK ( 0.63 sec) w3-filter.inp -51.14051793253772 OK ( 1.13 sec) w3-filter-2.inp -78.30555080313481 OK ( 0.47 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-03-06_20-31-19/tests/QS/regtest-linearscaling (241 of 261) done in 4.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-03-06_20-31-19/tests/QS/regtest-ri-laplace-mp2-cubic (252 of 261) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-03-06_20-31-19/tests/QS/regtest-ot-1-vib H2O-VIB-MS-INT-1.inp 0.010078 OK ( 1.83 sec) H2O-VIB-MS-INT-2.inp 0.010078 OK ( 1.74 sec) vib-mixed.inp 2160.693948 OK ( 3.60 sec) dip-mixed.inp -17.248506334912946 OK ( 0.97 sec) vib-int-mixed.inp 2284.489403 OK ( 15.26 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-03-06_20-31-19/tests/QS/regtest-ot-1-vib (216 of 261) done in 27.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-03-06_20-31-19/tests/QS/regtest-dm-ls-scf-4 (253 of 261) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-03-06_20-31-19/tests/QMMM/QS/regtest-lrigpw C11H24-qmmm-gauss-0-lrigpw.inp -28.00745026097453 OK ( 1.75 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-03-06_20-31-19/tests/QMMM/QS/regtest-lrigpw (247 of 261) done in 4.00 sec >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-03-06_20-31-19/tests/NEB/regtest-3 2gly_IT-NEB.inp -0.25218198664306 OK ( 1.01 sec) 2gly_IT-NEB-res.inp 0.38518828458658 OK ( 0.91 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-03-06_20-31-19/tests/NEB/regtest-3 (245 of 261) done in 4.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-03-06_20-31-19/tests/QS/regtest-almo-trustr (254 of 261) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-03-06_20-31-19/tests/QS/regtest-properties/resp CH3OH_nonperiodic.inp 4.418290 OK ( 0.47 sec) CH3OH_periodic.inp 2.456029 OK ( 0.43 sec) graphite.inp -1.073313 OK ( 2.18 sec) CH3OH_periodic_repeat.inp -4.871712 OK ( 0.44 sec) graphite_REPEAT.inp 0.006058 OK ( 2.44 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-03-06_20-31-19/tests/QS/regtest-properties/resp (235 of 261) done in 10.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-03-06_20-31-19/tests/QS/regtest-nlmo (255 of 261) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-03-06_20-31-19/tests/ATOM/regtest-libxc He_4.inp -1.344281337758 OK ( 0.04 sec) C_tpss_libxc.inp -37.642908568791 OK ( 0.40 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-03-06_20-31-19/tests/ATOM/regtest-libxc (250 of 261) done in 3.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-03-06_20-31-19/tests/QS/regtest-hfx-ri (256 of 261) Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-03-06_20-31-19/tests/Fist/regtest-gal19 (257 of 261) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-03-06_20-31-19/tests/QS/regtest-fftw H2-big-1.inp -28.149134408983244 OK ( 1.65 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-03-06_20-31-19/tests/QS/regtest-fftw (249 of 261) done in 3.00 sec >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-03-06_20-31-19/tests/QS/regtest-lsroks O2.inp -31.43642997434299 OK ( 2.53 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-03-06_20-31-19/tests/QS/regtest-lsroks (246 of 261) done in 4.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-03-06_20-31-19/tests/NNP/regtest-1 (258 of 261) Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-03-06_20-31-19/tests/QS/regtest-as-1 (259 of 261) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-03-06_20-31-19/tests/FE/regtest-2 Solv_alch_chng.inp -0.732003926645E+01 OK ( 3.73 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-03-06_20-31-19/tests/FE/regtest-2 (248 of 261) done in 6.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-03-06_20-31-19/tests/QS/regtest-spgr (260 of 261) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-03-06_20-31-19/tests/Fist/regtest-gal19 test_gal.inp -2.717713309171441 OK ( 1.32 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-03-06_20-31-19/tests/Fist/regtest-gal19 (257 of 261) done in 3.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-03-06_20-31-19/tests/Fist/regtest-spgr (261 of 261) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-03-06_20-31-19/tests/FE/regtest-3 Solv_alch_chng.inp -0.729721409708E+01 OK ( 3.77 sec) Solv_alch_chng_res.inp -0.714137181196E+01 OK ( 2.80 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-03-06_20-31-19/tests/FE/regtest-3 (239 of 261) done in 9.00 sec >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-03-06_20-31-19/tests/TAMC/regtest dimer.inp -31.336010779580842 OK ( 5.73 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-03-06_20-31-19/tests/TAMC/regtest (243 of 261) done in 7.00 sec >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-03-06_20-31-19/tests/QS/regtest-optbas H2O-ref.inp -17.02896604845310 OK ( 1.43 sec) opt-1.inp -.46916008E+03 OK ( 5.24 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-03-06_20-31-19/tests/QS/regtest-optbas (240 of 261) done in 9.00 sec >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-03-06_20-31-19/tests/Fist/regtest-spgr zro.inp 14 OK ( 0.09 sec) zro_print_atoms.inp - OK ( 0.07 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-03-06_20-31-19/tests/Fist/regtest-spgr (261 of 261) done in 2.00 sec >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-03-06_20-31-19/tests/QS C.inp -5.33863059845552 OK ( 5.90 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-03-06_20-31-19/tests/QS (244 of 261) done in 8.00 sec >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-03-06_20-31-19/tests/QS/regtest-sto H2O_t1.inp -75.65968909946322 OK ( 4.38 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-03-06_20-31-19/tests/QS/regtest-sto (251 of 261) done in 6.00 sec >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-03-06_20-31-19/tests/QS/regtest-nmr-2 He_nmr_full.inp 0.198893E+03 OK ( 8.85 sec) he2_bug_disp.inp 0.144732E+03 OK ( 1.07 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-03-06_20-31-19/tests/QS/regtest-nmr-2 (236 of 261) done in 12.00 sec >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-03-06_20-31-19/tests/QS/regtest-spgr copper.inp 225 OK ( 1.45 sec) quartz.inp 154 OK ( 1.72 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-03-06_20-31-19/tests/QS/regtest-spgr (260 of 261) done in 5.00 sec >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-03-06_20-31-19/tests/SWARM/regtest-glbopt-1 LJ10_minhop_1.inp -0.26595092E-01 OK ( 0.33 sec) LJ10_minhop_2.inp -0.28422123E-01 OK ( 0.23 sec) LJ10_mincrawl_1.inp -0.28421984E-01 OK ( 8.72 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-03-06_20-31-19/tests/SWARM/regtest-glbopt-1 (242 of 261) done in 12.00 sec >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-03-06_20-31-19/tests/QS/regtest-hfx-ri H2O-hfx-coulomb.inp RUNTIME FAIL H2O-hfx-identity.inp RUNTIME FAIL H2O-hfx-periodic-ri-truncated.inp RUNTIME FAIL H2O-hybrid-b3lyp.inp RUNTIME FAIL CH-hfx-ri-mo.inp RUNTIME FAIL CH-hfx-ri-rho.inp RUNTIME FAIL CH3-ADMM.inp RUNTIME FAIL CH3-hfx-converged.inp RUNTIME FAIL Ne-hybrid-periodic-shortrange.inp RUNTIME FAIL <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-03-06_20-31-19/tests/QS/regtest-hfx-ri (256 of 261) done in 8.00 sec >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-03-06_20-31-19/tests/QS/regtest-dm-ls-scf-4 H2O-dft-ls-DEFAULTS.inp -17.031737705910469 OK ( 0.87 sec) H2O-dft-ls-NEWTONSCHULZ.inp -17.031737705910476 OK ( 0.91 sec) H2O-dft-ls-PROOT3.inp -17.031737715858103 OK ( 0.79 sec) H2O-dft-ls-PROOT4.inp -17.031737702676050 OK ( 0.61 sec) H2O-dft-ls-PROOT5.inp -17.031737600350326 OK ( 0.68 sec) H2O-dft-ls-NEWTONSCHULZ3.inp -17.031737706154345 OK ( 0.60 sec) H2O-dft-ls-NEWTONSCHULZ4.inp -17.031737706154345 OK ( 0.56 sec) H2O-dft-ls-NEWTONSCHULZ5.inp -17.031737706154345 OK ( 0.56 sec) H2O-dft-ls-NEWTONSCHULZ6.inp -17.031737706154267 OK ( 0.55 sec) H2O-dft-ls-NEWTONSCHULZ7.inp -17.031737706160783 OK ( 0.59 sec) H2O-dft-ls-NEWTONSCHULZ-SYMMETRIC.inp -17.031737705910476 OK ( 0.55 sec) H2O-dft-ls-SUBMATRIX-NS.inp -17.031737705910469 OK ( 0.54 sec) H2O-dft-ls-SUBMATRIX-NS3.inp -17.031737706154345 OK ( 0.55 sec) H2O-dft-ls-SUBMATRIX-DIRECT.inp -17.031737706154345 OK ( 0.56 sec) H2O-dft-ls-SUBMATRIX-DIRECT-MUADJ.inp -17.031737706154342 OK ( 0.56 sec) H2O-dft-ls-SUBMATRIX-DIRECT-MUADJ-LOWMEM.inp -17.031737706154342 OK ( 0.56 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-03-06_20-31-19/tests/QS/regtest-dm-ls-scf-4 (253 of 261) done in 18.00 sec >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-03-06_20-31-19/tests/QS/regtest-nlmo pipek_C6H6.inp 177.2020586603 OK ( 9.24 sec) Si-nlmos.inp 118.5296581662 OK ( 8.14 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-03-06_20-31-19/tests/QS/regtest-nlmo (255 of 261) done in 19.00 sec >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-03-06_20-31-19/tests/QS/regtest-ri-laplace-mp2-cubic RI_laplace_cubic_MP2_H2O.inp RUNTIME FAIL RI_laplace_cubic_MP2_CH3.inp RUNTIME FAIL RI_laplace_cubic_MP2_CH3_svd.inp RUNTIME FAIL <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-03-06_20-31-19/tests/QS/regtest-ri-laplace-mp2-cubic (252 of 261) done in 27.00 sec >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-03-06_20-31-19/tests/QS/regtest-almo-trustr BN-cg.inp -101.701385725782842 OK ( 10.46 sec) FHchain-dogleg.inp -99.282984855904004 OK ( 19.63 sec) water-ionic-md-cauchy.inp -33.942337065603525 OK ( 3.84 sec) ice-block-diag-trustr.inp -137.557304501038175 OK ( 13.37 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-03-06_20-31-19/tests/QS/regtest-almo-trustr (254 of 261) done in 49.00 sec >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-03-06_20-31-19/tests/NNP/regtest-1 H2O-64_NNP_MD.inp 0.375124218267E+04 OK ( 6.18 sec) H2O_C-NNP_MD.inp 0.586488095231E+02 OK ( 0.28 sec) H2O-64_C-NNP_MD.inp 0.375124235844E+04 OK ( 5.69 sec) H2O-64_C-NNP_MD-NpT-numeric.inp 0.375124841615E+04 OK ( 31.95 sec) H2O-64_C-NNP_biased_MD.inp 0.375124232248E+04 OK ( 5.60 sec) H2O-64_C-NNP_biased_MD_restart.inp 0.375124124406E+04 OK ( 5.58 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-03-06_20-31-19/tests/NNP/regtest-1 (258 of 261) done in 59.00 sec >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-03-06_20-31-19/tests/QS/regtest-as-1 h2_gapw_2-2.inp -1.12703481947358 OK ( 3.03 sec) h2_gapw_2-2.inp 4.08762365 OK ( 2.64 sec) h2_gapw_2-3.inp -1.12703481947358 OK ( 2.49 sec) h2_gapw_2-3.inp 6.34129968 OK ( 2.52 sec) h2_gapw_2-4.inp -1.12703481947358 OK ( 2.97 sec) h2_gapw_2-4.inp 10.57997133 OK ( 2.87 sec) h2_gapw_pp_2-2.inp -1.12609343153655 OK ( 2.36 sec) h2_gapw_pp_2-2.inp 4.08439200 OK ( 2.37 sec) h2_gapw_pp_2-3.inp -1.12609343153655 OK ( 2.46 sec) h2_gapw_pp_2-3.inp 6.33490411 OK ( 2.45 sec) h2_gapw_pp_2-4.inp -1.12609343153655 OK ( 2.73 sec) h2_gapw_pp_2-4.inp 10.58497448 OK ( 2.75 sec) h2_gpw_pp_2-2.inp -1.12622646044780 OK ( 1.97 sec) h2_gpw_pp_2-2.inp 4.08480362 OK ( 1.97 sec) h2_gpw_pp_2-3.inp -1.12622646044780 OK ( 2.23 sec) h2_gpw_pp_2-3.inp 6.33542725 OK ( 2.21 sec) h2_gpw_pp_2-4.inp -1.12622646044780 OK ( 2.56 sec) h2_gpw_pp_2-4.inp 10.58532335 OK ( 2.54 sec) h2o_gapw_2-2.inp -76.01197041050619 OK ( 3.02 sec) h2o_gapw_2-2.inp 77.48403361 OK ( 3.05 sec) ch2_gapw_2-3.inp -38.91914381184232 OK ( 5.09 sec) ch2_gapw_2-3.inp 50.38752107 OK ( 5.03 sec) ch2_gapw_pp_2-3.inp -6.51646227467136 OK ( 5.36 sec) ch2_gapw_pp_2-3.inp 17.95445655 OK ( 5.42 sec) ch2_gpw_pp_2-3.inp -6.51682932586236 OK ( 4.95 sec) ch2_gpw_pp_2-3.inp 17.95513412 OK ( 4.89 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-03-06_20-31-19/tests/QS/regtest-as-1 (259 of 261) done in 93.00 sec -------------------------------------------------------------------------- xxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxx /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-03-06_20-31-19/QS/regtest-gw2x/H2O-B3LYP-pseudo_cano.inp.out O, 150, 150 XAS_TDP| RI Region's Radius: 0.00 Ang XAS_TDP| XC Kernel Functional(s) used for the kernel: FUNCTIONAL| HYB_GGA_XC_B3LYP5: FUNCTIONAL| [1] P. J. Stephens, F. J. Devlin, C. F. Chabalowski, and M. J. Fris FUNCTIONAL| ch, J. Phys. Chem. 98, 11623 (1994), doi: 10.1021/j100096a001 FUNCTIONAL| Optional external parameters: FUNCTIONAL| * Fraction of exact exchange FUNCTIONAL| * Fraction of GGA exchange correction FUNCTIONAL| * Fraction of GGA correlation correction FUNCTIONAL| {scale=1.000, spin-polarized} XAS_TDP| Exact Exchange Kernel: Yes EXACT_EXCHANGE| Scale: 0.200 EXACT_EXCHANGE| Potential : Coulomb EXACT_EXCHANGE| EPS_SCREENING: 1.0E-08 XAS_TDP| Overlap matrix occupation: 1.00 XAS_TDP| GW2X correction enabled GW2X| Using the pseudo-canonical scheme GW2X| EPS_GW2X: 1.0E-02 GW2X| contraction batch size: 64 # Localizing core orbitals for better identification Spread Functional sum_in -w_i ln(|z_in|^2) sum_in w_i(1-|z_in|^2) Initial Spread (Berry) : 0.0536730670 0.0534613093 Localization by iterative Jacobi rotation Localization for spin 1 converged in 1 iterations Spread Functional sum_in -w_i ln(|z_in|^2) sum_in w_i(1-|z_in|^2) Total Spread (Berry) : 0.0536730670 0.0534613093 # Diagonalize localized MOs wrt the KS matrix in the subspace of each excited atom for better donor state identification. # Assign the relevant subset of the 1 lowest energy MOs to excited atoms Associated Associated Distance to MO spread (Ang^2) Spin MO index atom index atom kind MO center (Ang) -w_i ln(|z_ij|^2) --------------------------------------------------------------------------------- 1 1 1 O 1.920E-04 1.503E-02 --------------------------------------------------------------------------------- # Integrating the xc kernel on the atomic grids ... Excited atom, natoms in RI_REGION: --------------------------------- 1 1 # Computing the RI 3-center Coulomb integrals ... # Computing the RI 3-center Exchange integrals for batch 1(/ 1) of 1 atoms of kind: O # Start of calculations for donor state of type 1s for atom 1 of kind O malloc_consolidate(): invalid chunk size Program received signal SIGABRT: Process abort signal. Backtrace for this error: #0 0x7f3652a69ea7 in ??? #1 0x7f3652a690dd in ??? #2 0x7f3651eb703f in ??? #3 0x7f3651eb6fb7 in ??? #4 0x7f3651eb8920 in ??? #5 0x7f3651f01966 in ??? #6 0x7f3651f089d9 in ??? #7 0x7f3651f08c7d in ??? #8 0x7f3651f0c967 in ??? #9 0x7f3651f0f3cc in ??? #10 0x55bc5cdc5024 in contract_aos_to_mos at /workspace/cp2k/src/xas_tdp_correction.F:1108 #11 0x55bc5cdd9838 in __xas_tdp_correction_MOD_gw2x_shift at /workspace/cp2k/src/xas_tdp_correction.F:392 #12 0x55bc5cd340c0 in xas_tdp_core at /workspace/cp2k/src/xas_tdp_methods.F:437 #13 0x55bc5cd3abd9 in __xas_tdp_methods_MOD_xas_tdp at /workspace/cp2k/src/xas_tdp_methods.F:206 #14 0x55bc5cc8112f in __qs_energy_utils_MOD_qs_energies_properties at /workspace/cp2k/src/qs_energy_utils.F:295 #15 0x55bc5c23c4a5 in __qs_energy_MOD_qs_energies at /workspace/cp2k/src/qs_energy.F:119 #16 0x55bc5cce14e7 in __qs_force_MOD_qs_calc_energy_force at /workspace/cp2k/src/qs_force.F:117 #17 0x55bc5c82dfb1 in __force_env_methods_MOD_force_env_calc_energy_force at /workspace/cp2k/src/force_env_methods.F:271 #18 0x55bc5bbfcbac in cp2k_run at /workspace/cp2k/src/start/cp2k_runs.F:344 #19 0x55bc5bbfe624 in __cp2k_runs_MOD_run_input at /workspace/cp2k/src/start/cp2k_runs.F:982 #20 0x55bc5bbeada0 in cp2k at /workspace/cp2k/src/start/cp2k.F:337 #21 0x55bc5bbbb3fe in main at /workspace/cp2k/src/start/cp2k.F:44 EXIT CODE: 134 MEANING: RUNTIME FAIL xxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxx xxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxx /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-03-06_20-31-19/QS/regtest-sos-mp2-lr/H2O-sos-mp2-cubic-lr.inp.out *** WARNING in pw/ps_wavelet_methods.F:235 :: Density non-zero on the *** *** edges of the unit cell: wrong results in WAVELET solver *** *** WARNING in pw/ps_wavelet_methods.F:235 :: Density non-zero on the *** *** edges of the unit cell: wrong results in WAVELET solver *** *** WARNING in pw/ps_wavelet_methods.F:235 :: Density non-zero on the *** *** edges of the unit cell: wrong results in WAVELET solver *** *** WARNING in pw/ps_wavelet_methods.F:235 :: Density non-zero on the *** *** edges of the unit cell: wrong results in WAVELET solver *** *** WARNING in pw/ps_wavelet_methods.F:235 :: Density non-zero on the *** *** edges of the unit cell: wrong results in WAVELET solver *** *** WARNING in pw/ps_wavelet_methods.F:235 :: Density non-zero on the *** *** edges of the unit cell: wrong results in WAVELET solver *** *** WARNING in pw/ps_wavelet_methods.F:235 :: Density non-zero on the *** *** edges of the unit cell: wrong results in WAVELET solver *** *** WARNING in pw/ps_wavelet_methods.F:235 :: Density non-zero on the *** *** edges of the unit cell: wrong results in WAVELET solver *** *** WARNING in pw/ps_wavelet_methods.F:235 :: Density non-zero on the *** *** edges of the unit cell: wrong results in WAVELET solver *** *** WARNING in pw/ps_wavelet_methods.F:235 :: Density non-zero on the *** *** edges of the unit cell: wrong results in WAVELET solver *** *** WARNING in pw/ps_wavelet_methods.F:235 :: Density non-zero on the *** *** edges of the unit cell: wrong results in WAVELET solver *** *** WARNING in pw/ps_wavelet_methods.F:235 :: Density non-zero on the *** *** edges of the unit cell: wrong results in WAVELET solver *** RI_INFO| RI metric: IDENTITY RI_INFO| Condition number of the (P|Q): 5.80678E+06 RI_INFO| Number of neglected Eigenvalues of (P|Q) smaller than 1.0E-05: 28 RI_INFO| Number of auxiliary basis functions: 83 GENERAL_INFO| Number of basis functions: 23 GENERAL_INFO| Number of occupied orbitals: 4 GENERAL_INFO| Number of virtual orbitals: 19 RI_INFO| Reduced auxiliary basis set size: 55 malloc_consolidate(): invalid chunk size Program received signal SIGABRT: Process abort signal. Backtrace for this error: #0 0x7f97c5184ea7 in ??? #1 0x7f97c51840dd in ??? #2 0x7f97c45d203f in ??? #3 0x7f97c45d1fb7 in ??? #4 0x7f97c45d3920 in ??? #5 0x7f97c461c966 in ??? #6 0x7f97c46239d9 in ??? #7 0x7f97c4623c7d in ??? #8 0x7f97c4627967 in ??? #9 0x7f97c462a3cc in ??? #10 0x555aa2234269 in __dbcsr_tensor_split_MOD_dbcsr_t_split_blocks_generic at /workspace/cp2k/exts/dbcsr/src/tensors/dbcsr_tensor_split.F:194 #11 0x555aa22399fa in __dbcsr_tensor_split_MOD_dbcsr_t_make_compatible_blocks at /workspace/cp2k/exts/dbcsr/src/tensors/dbcsr_tensor_split.F:597 #12 0x555aa223d8c4 in dbcsr_t_copy_expert at /workspace/cp2k/exts/dbcsr/src/tensors/dbcsr_tensor.F:207 #13 0x555aa2262adc in __dbcsr_tensor_MOD_dbcsr_t_copy at /workspace/cp2k/exts/dbcsr/src/tensors/dbcsr_tensor.F:135 #14 0x555aa14e2b88 in __mp2_integrals_MOD_mp2_ri_gpw_compute_in at /workspace/cp2k/src/mp2_integrals.F:905 #15 0x555aa146fab8 in __mp2_gpw_MOD_mp2_gpw_main at /workspace/cp2k/src/mp2_gpw.F:430 #16 0x555aa0eb51fc in __mp2_MOD_mp2_main at /workspace/cp2k/src/mp2.F:692 #17 0x555aa0246414 in __qs_energy_MOD_qs_energies at /workspace/cp2k/src/qs_energy.F:91 #18 0x555aa0ceb4e7 in __qs_force_MOD_qs_calc_energy_force at /workspace/cp2k/src/qs_force.F:117 #19 0x555aa0837fb1 in __force_env_methods_MOD_force_env_calc_energy_force at /workspace/cp2k/src/force_env_methods.F:271 #20 0x555a9fc06bac in cp2k_run at /workspace/cp2k/src/start/cp2k_runs.F:344 #21 0x555a9fc08624 in __cp2k_runs_MOD_run_input at /workspace/cp2k/src/start/cp2k_runs.F:982 #22 0x555a9fbf4da0 in cp2k at /workspace/cp2k/src/start/cp2k.F:337 #23 0x555a9fbc53fe in main at /workspace/cp2k/src/start/cp2k.F:44 EXIT CODE: 134 MEANING: RUNTIME FAIL xxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxx xxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxx /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-03-06_20-31-19/QS/regtest-rpa-lr/H2O-ri-rpa-lr-mme.inp.out Core Hamiltonian energy: 12.85053963229494 Hartree energy: 18.31208232793174 Exchange-correlation energy: 0.00000000000000 Hartree-Fock Exchange energy: -3.94580629020081 Total energy: -16.85073465200839 !-----------------------------------------------------------------------------! Mulliken Population Analysis # Atom Element Kind Atomic population Net charge 1 O 1 6.421125 -0.421125 2 H 2 0.789437 0.210563 3 H 2 0.789437 0.210563 # Total charge 8.000000 -0.000000 !-----------------------------------------------------------------------------! !-----------------------------------------------------------------------------! Hirshfeld Charges #Atom Element Kind Ref Charge Population Net charge 1 O 1 6.000 7.117 -1.117 2 H 2 1.000 0.441 0.559 3 H 2 1.000 0.441 0.559 Total Charge 0.001 !-----------------------------------------------------------------------------! RI-RPA section -------------- Used number of processes per group: 1 Maximum allowed memory usage per MPI process: 200.00 MiB ERI_MME| Potential: Coulomb ERI_MME| Cutoff for ERIs [a.u.]: 583.2 ERI_MME| Number of terms in minimax approximation: 20 ERI_MME| Estimated absolute error for normalized Hermite-Gaussian basis ERI_MME| Minimax error: 6.06E-07 ERI_MME| Cutoff error: 5.23E-07 ERI_MME| Total error (minimax + cutoff): 1.13E-06 RI_INFO| RI metric: COULOMB RI_INFO| Cholesky decomposition group size: 1 RI_INFO| Number of groups for auxiliary basis functions 1 RI_INFO| Condition number of the (P|Q): 1.60754E+16 RI_INFO| Number of neglected Eigenvalues of (P|Q) smaller than 1.0E-15: 4 RI_INFO| Number of auxiliary basis functions: 83 GENERAL_INFO| Number of basis functions: 23 GENERAL_INFO| Number of occupied orbitals: 4 GENERAL_INFO| Number of virtual orbitals: 19 RI_INFO| Reduced auxiliary basis set size: 79 RI_INFO| Total memory for (ia|K) integrals: 0.05 MiB free(): invalid pointer Program received signal SIGABRT: Process abort signal. Backtrace for this error: #0 0x7f1c1ca46ea7 in ??? #1 0x7f1c1ca460dd in ??? #2 0x7f1c1be9403f in ??? #3 0x7f1c1be93fb7 in ??? #4 0x7f1c1be95920 in ??? #5 0x7f1c1bede966 in ??? #6 0x7f1c1bee59d9 in ??? #7 0x7f1c1beecf0b in ??? #8 0x5560914279a9 in __dbcsr_tensor_index_MOD_get_nd_indices_pgrid at /workspace/cp2k/exts/dbcsr/src/tensors/dbcsr_tensor_index.F:362 #9 0x5560914599f0 in __dbcsr_tensor_types_MOD_mp_environ_pgrid at /workspace/cp2k/exts/dbcsr/src/tensors/dbcsr_tensor_types.F:1336 #10 0x5560914599f0 in __dbcsr_tensor_types_MOD_dbcsr_t_create_new at /workspace/cp2k/exts/dbcsr/src/tensors/dbcsr_tensor_types.F:806 #11 0x5560906426d8 in contract_b_l at /workspace/cp2k/src/mp2_integrals.F:1082 #12 0x556090652eba in __mp2_integrals_MOD_mp2_ri_gpw_compute_in at /workspace/cp2k/src/mp2_integrals.F:619 #13 0x5560905e8ab8 in __mp2_gpw_MOD_mp2_gpw_main at /workspace/cp2k/src/mp2_gpw.F:430 #14 0x55609002f048 in __mp2_MOD_mp2_main at /workspace/cp2k/src/mp2.F:677 #15 0x55608f3bf414 in __qs_energy_MOD_qs_energies at /workspace/cp2k/src/qs_energy.F:91 #16 0x55608fe644e7 in __qs_force_MOD_qs_calc_energy_force at /workspace/cp2k/src/qs_force.F:117 #17 0x55608f9b0fb1 in __force_env_methods_MOD_force_env_calc_energy_force at /workspace/cp2k/src/force_env_methods.F:271 #18 0x55608ed7fbac in cp2k_run at /workspace/cp2k/src/start/cp2k_runs.F:344 #19 0x55608ed81624 in __cp2k_runs_MOD_run_input at /workspace/cp2k/src/start/cp2k_runs.F:982 #20 0x55608ed6dda0 in cp2k at /workspace/cp2k/src/start/cp2k.F:337 #21 0x55608ed3e3fe in main at /workspace/cp2k/src/start/cp2k.F:44 EXIT CODE: 134 MEANING: RUNTIME FAIL xxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxx xxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxx /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-03-06_20-31-19/QS/regtest-ri-rpa-rse/Cubic_RPA_RSE_H2.inp.out Electronic density on regular grids: -2.0000019364 -0.0000019364 Core density on regular grids: 2.0002159309 0.0002159309 Total charge density on r-space grids: 0.0002139945 Total charge density g-space grids: 0.0002139945 Overlap energy of the core charge distribution: 0.00000000007969 Self energy of the core charge distribution: -2.82094791773878 Core Hamiltonian energy: 0.86319391045760 Hartree energy: 1.46478039002656 Exchange-correlation energy: -0.64229551205706 Total energy: -1.13526912923199 !-----------------------------------------------------------------------------! Mulliken Population Analysis # Atom Element Kind Atomic population Net charge 1 H 1 1.000000 -0.000000 2 H 1 1.000000 0.000000 # Total charge 2.000000 -0.000000 !-----------------------------------------------------------------------------! !-----------------------------------------------------------------------------! Hirshfeld Charges #Atom Element Kind Ref Charge Population Net charge 1 H 1 1.000 0.936 0.064 2 H 1 1.000 0.936 0.064 Total Charge 0.128 !-----------------------------------------------------------------------------! RI-RPA section -------------- RI_INFO| RI metric: IDENTITY RI_INFO| Number of auxiliary basis functions: 28 GENERAL_INFO| Number of basis functions: 10 GENERAL_INFO| Number of occupied orbitals: 1 GENERAL_INFO| Number of virtual orbitals: 9 malloc_consolidate(): invalid chunk size Program received signal SIGABRT: Process abort signal. Backtrace for this error: #0 0x7f880d18dea7 in ??? #1 0x7f880d18d0dd in ??? #2 0x7f880c5db03f in ??? #3 0x7f880c5dafb7 in ??? #4 0x7f880c5dc920 in ??? #5 0x7f880c625966 in ??? #6 0x7f880c62c9d9 in ??? #7 0x7f880c62cc7d in ??? #8 0x7f880c630967 in ??? #9 0x7f880c6333cc in ??? #10 0x55679a7828b2 in __dbcsr_ptr_util_MOD_mem_alloc_d at /workspace/cp2k/exts/dbcsr/src/data/dbcsr_ptr_util.F:343 #11 0x55679a7828b2 in __dbcsr_ptr_util_MOD_ensure_array_size_d at /workspace/cp2k/exts/dbcsr/src/data/dbcsr_ptr_util.F:264 #12 0x55679a9a1e3c in __dbcsr_data_methods_MOD_dbcsr_data_ensure_size at /workspace/cp2k/exts/dbcsr/src/data/dbcsr_data_methods.F:351 #13 0x55679aa512a7 in __dbcsr_block_access_MOD_dbcsr_reserve_blocks at /workspace/cp2k/exts/dbcsr/src/block/dbcsr_block_access.F:621 #14 0x55679a97c8a8 in __dbcsr_tas_base_MOD_dbcsr_tas_reserve_blocks_index at /workspace/cp2k/exts/dbcsr/src/tas/dbcsr_tas_base.F:760 #15 0x55679a922315 in __dbcsr_tensor_block_MOD_dbcsr_t_reserve_blocks_index at /workspace/cp2k/exts/dbcsr/src/tensors/dbcsr_tensor_block.F:292 #16 0x55679a922fa9 in __dbcsr_tensor_block_MOD_dbcsr_t_reserve_blocks_index_array at /workspace/cp2k/exts/dbcsr/src/tensors/dbcsr_tensor_block.F:257 #17 0x55679a8b1d10 in __dbcsr_tensor_split_MOD_dbcsr_t_split_blocks_generic at /workspace/cp2k/exts/dbcsr/src/tensors/dbcsr_tensor_split.F:219 #18 0x55679a8b69fa in __dbcsr_tensor_split_MOD_dbcsr_t_make_compatible_blocks at /workspace/cp2k/exts/dbcsr/src/tensors/dbcsr_tensor_split.F:597 #19 0x55679a8ba8c4 in dbcsr_t_copy_expert at /workspace/cp2k/exts/dbcsr/src/tensors/dbcsr_tensor.F:207 #20 0x55679a8dfadc in __dbcsr_tensor_MOD_dbcsr_t_copy at /workspace/cp2k/exts/dbcsr/src/tensors/dbcsr_tensor.F:135 #21 0x556799b5fb88 in __mp2_integrals_MOD_mp2_ri_gpw_compute_in at /workspace/cp2k/src/mp2_integrals.F:905 #22 0x556799aecab8 in __mp2_gpw_MOD_mp2_gpw_main at /workspace/cp2k/src/mp2_gpw.F:430 #23 0x556799533048 in __mp2_MOD_mp2_main at /workspace/cp2k/src/mp2.F:677 #24 0x5567988c3414 in __qs_energy_MOD_qs_energies at /workspace/cp2k/src/qs_energy.F:91 #25 0x5567993684e7 in __qs_force_MOD_qs_calc_energy_force at /workspace/cp2k/src/qs_force.F:117 #26 0x556798eb4fb1 in __force_env_methods_MOD_force_env_calc_energy_force at /workspace/cp2k/src/force_env_methods.F:271 #27 0x556798283bac in cp2k_run at /workspace/cp2k/src/start/cp2k_runs.F:344 #28 0x556798285624 in __cp2k_runs_MOD_run_input at /workspace/cp2k/src/start/cp2k_runs.F:982 #29 0x556798271da0 in cp2k at /workspace/cp2k/src/start/cp2k.F:337 #30 0x5567982423fe in main at /workspace/cp2k/src/start/cp2k.F:44 EXIT CODE: 134 MEANING: RUNTIME FAIL xxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxx xxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxx /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-03-06_20-31-19/QS/regtest-gw2x/H2O-B3LYP-GW2Xs.inp.out O, 150, 150 XAS_TDP| RI Region's Radius: 0.00 Ang XAS_TDP| XC Kernel Functional(s) used for the kernel: FUNCTIONAL| HYB_GGA_XC_B3LYP5: FUNCTIONAL| [1] P. J. Stephens, F. J. Devlin, C. F. Chabalowski, and M. J. Fris FUNCTIONAL| ch, J. Phys. Chem. 98, 11623 (1994), doi: 10.1021/j100096a001 FUNCTIONAL| Optional external parameters: FUNCTIONAL| * Fraction of exact exchange FUNCTIONAL| * Fraction of GGA exchange correction FUNCTIONAL| * Fraction of GGA correlation correction FUNCTIONAL| {scale=1.000, spin-polarized} XAS_TDP| Exact Exchange Kernel: Yes EXACT_EXCHANGE| Scale: 0.200 EXACT_EXCHANGE| Potential : Coulomb EXACT_EXCHANGE| EPS_SCREENING: 1.0E-08 XAS_TDP| Overlap matrix occupation: 1.00 XAS_TDP| GW2X correction enabled GW2X| Using the GW2X* scheme GW2X| EPS_GW2X: 1.0E-02 GW2X| contraction batch size: 64 # Localizing core orbitals for better identification Spread Functional sum_in -w_i ln(|z_in|^2) sum_in w_i(1-|z_in|^2) Initial Spread (Berry) : 0.0536730670 0.0534613093 Localization by iterative Jacobi rotation Localization for spin 1 converged in 1 iterations Spread Functional sum_in -w_i ln(|z_in|^2) sum_in w_i(1-|z_in|^2) Total Spread (Berry) : 0.0536730670 0.0534613093 # Diagonalize localized MOs wrt the KS matrix in the subspace of each excited atom for better donor state identification. # Assign the relevant subset of the 1 lowest energy MOs to excited atoms Associated Associated Distance to MO spread (Ang^2) Spin MO index atom index atom kind MO center (Ang) -w_i ln(|z_ij|^2) --------------------------------------------------------------------------------- 1 1 1 O 1.920E-04 1.503E-02 --------------------------------------------------------------------------------- # Integrating the xc kernel on the atomic grids ... Excited atom, natoms in RI_REGION: --------------------------------- 1 1 # Computing the RI 3-center Coulomb integrals ... # Computing the RI 3-center Exchange integrals for batch 1(/ 1) of 1 atoms of kind: O # Start of calculations for donor state of type 1s for atom 1 of kind O malloc_consolidate(): invalid chunk size Program received signal SIGABRT: Process abort signal. Backtrace for this error: #0 0x7f8e1f92aea7 in ??? #1 0x7f8e1f92a0dd in ??? #2 0x7f8e1ed7803f in ??? #3 0x7f8e1ed77fb7 in ??? #4 0x7f8e1ed79920 in ??? #5 0x7f8e1edc2966 in ??? #6 0x7f8e1edc99d9 in ??? #7 0x7f8e1edc9c7d in ??? #8 0x7f8e1edcd967 in ??? #9 0x7f8e1edd03cc in ??? #10 0x55c8d5b84024 in contract_aos_to_mos at /workspace/cp2k/src/xas_tdp_correction.F:1108 #11 0x55c8d5b98838 in __xas_tdp_correction_MOD_gw2x_shift at /workspace/cp2k/src/xas_tdp_correction.F:392 #12 0x55c8d5af30c0 in xas_tdp_core at /workspace/cp2k/src/xas_tdp_methods.F:437 #13 0x55c8d5af9bd9 in __xas_tdp_methods_MOD_xas_tdp at /workspace/cp2k/src/xas_tdp_methods.F:206 #14 0x55c8d5a4012f in __qs_energy_utils_MOD_qs_energies_properties at /workspace/cp2k/src/qs_energy_utils.F:295 #15 0x55c8d4ffb4a5 in __qs_energy_MOD_qs_energies at /workspace/cp2k/src/qs_energy.F:119 #16 0x55c8d5aa04e7 in __qs_force_MOD_qs_calc_energy_force at /workspace/cp2k/src/qs_force.F:117 #17 0x55c8d55ecfb1 in __force_env_methods_MOD_force_env_calc_energy_force at /workspace/cp2k/src/force_env_methods.F:271 #18 0x55c8d49bbbac in cp2k_run at /workspace/cp2k/src/start/cp2k_runs.F:344 #19 0x55c8d49bd624 in __cp2k_runs_MOD_run_input at /workspace/cp2k/src/start/cp2k_runs.F:982 #20 0x55c8d49a9da0 in cp2k at /workspace/cp2k/src/start/cp2k.F:337 #21 0x55c8d497a3fe in main at /workspace/cp2k/src/start/cp2k.F:44 EXIT CODE: 134 MEANING: RUNTIME FAIL xxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxx xxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxx /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-03-06_20-31-19/QS/regtest-gw2x/HCN-PBE0-SCS_GW2X.inp.out C, 100, 200 N, 100, 200 XAS_TDP| RI Region's Radius: 0.00 Ang XAS_TDP| XC Kernel Functional(s) used for the kernel: FUNCTIONAL| PBE: FUNCTIONAL| J.P.Perdew, K.Burke, M.Ernzerhof, Phys. Rev. Letter, vol. 77, n 18, FUNCTIONAL| pp. 3865-3868, (1996)sx=0.750sc=1.000{spin polarized} XAS_TDP| Exact Exchange Kernel: Yes EXACT_EXCHANGE| Scale: 0.250 EXACT_EXCHANGE| Potential : Coulomb EXACT_EXCHANGE| EPS_SCREENING: 1.0E-08 XAS_TDP| Overlap matrix occupation: 1.00 XAS_TDP| GW2X correction enabled GW2X| Using the pseudo-canonical scheme GW2X| EPS_GW2X: 1.0E-02 GW2X| contraction batch size: 64 GW2X| Same-spin scaling factor: 0.3333 GW2X| Opposite-spin scaling factor: 1.2000 # Localizing core orbitals for better identification Spread Functional sum_in -w_i ln(|z_in|^2) sum_in w_i(1-|z_in|^2) Initial Spread (Berry) : 0.1729543188 0.1721710718 Localization by iterative Jacobi rotation Localization for spin 1 converged in 1 iterations Spread Functional sum_in -w_i ln(|z_in|^2) sum_in w_i(1-|z_in|^2) Total Spread (Berry) : 0.1729540351 0.1721707904 # Diagonalize localized MOs wrt the KS matrix in the subspace of each excited atom for better donor state identification. # Assign the relevant subset of the 2 lowest energy MOs to excited atoms Associated Associated Distance to MO spread (Ang^2) Spin MO index atom index atom kind MO center (Ang) -w_i ln(|z_ij|^2) --------------------------------------------------------------------------------- 1 1 3 N 4.557E-04 2.028E-02 1 2 1 C 1.435E-04 2.815E-02 --------------------------------------------------------------------------------- # Integrating the xc kernel on the atomic grids ... Excited atom, natoms in RI_REGION: --------------------------------- 1 1 3 1 # Computing the RI 3-center Coulomb integrals ... # Computing the RI 3-center Exchange integrals for batch 1(/ 1) of 1 atoms of kind: C # Start of calculations for donor state of type 1s for atom 1 of kind C malloc_consolidate(): invalid chunk size Program received signal SIGABRT: Process abort signal. Backtrace for this error: #0 0x7f585e51cea7 in ??? #1 0x7f585e51c0dd in ??? #2 0x7f585d96a03f in ??? #3 0x7f585d969fb7 in ??? #4 0x7f585d96b920 in ??? #5 0x7f585d9b4966 in ??? #6 0x7f585d9bb9d9 in ??? #7 0x7f585d9bbc7d in ??? #8 0x7f585d9bf967 in ??? #9 0x7f585d9c23cc in ??? #10 0x55559dcda024 in contract_aos_to_mos at /workspace/cp2k/src/xas_tdp_correction.F:1108 #11 0x55559dcee838 in __xas_tdp_correction_MOD_gw2x_shift at /workspace/cp2k/src/xas_tdp_correction.F:392 #12 0x55559dc490c0 in xas_tdp_core at /workspace/cp2k/src/xas_tdp_methods.F:437 #13 0x55559dc4fbd9 in __xas_tdp_methods_MOD_xas_tdp at /workspace/cp2k/src/xas_tdp_methods.F:206 #14 0x55559db9612f in __qs_energy_utils_MOD_qs_energies_properties at /workspace/cp2k/src/qs_energy_utils.F:295 #15 0x55559d1514a5 in __qs_energy_MOD_qs_energies at /workspace/cp2k/src/qs_energy.F:119 #16 0x55559dbf64e7 in __qs_force_MOD_qs_calc_energy_force at /workspace/cp2k/src/qs_force.F:117 #17 0x55559d742fb1 in __force_env_methods_MOD_force_env_calc_energy_force at /workspace/cp2k/src/force_env_methods.F:271 #18 0x55559cb11bac in cp2k_run at /workspace/cp2k/src/start/cp2k_runs.F:344 #19 0x55559cb13624 in __cp2k_runs_MOD_run_input at /workspace/cp2k/src/start/cp2k_runs.F:982 #20 0x55559caffda0 in cp2k at /workspace/cp2k/src/start/cp2k.F:337 #21 0x55559cad03fe in main at /workspace/cp2k/src/start/cp2k.F:44 EXIT CODE: 134 MEANING: RUNTIME FAIL xxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxx xxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxx /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-03-06_20-31-19/QS/regtest-gw2x/O2-HF-uks.inp.out XAS_TDP| Tamm-Dancoff Approximation (TDA): On XAS_TDP| Transition Dipole Representation: VELOCITY XAS_TDP| EPS_PGF_XAS: 1.0E-05 (= EPS_PGF_ORB) XAS_TDP| EPS_FILTER: 1.0E-10 XAS_TDP| Exact Exchange Kernel: Yes EXACT_EXCHANGE| Scale: 1.000 EXACT_EXCHANGE| Potential : Coulomb EXACT_EXCHANGE| EPS_SCREENING: 1.0E-08 XAS_TDP| Overlap matrix occupation: 1.00 XAS_TDP| GW2X correction enabled GW2X| Using the pseudo-canonical scheme GW2X| EPS_GW2X: 1.0E-02 GW2X| contraction batch size: 64 # Localizing core orbitals for better identification Spread Functional sum_in -w_i ln(|z_in|^2) sum_in w_i(1-|z_in|^2) Initial Spread (Berry) : 3.0641410757 2.2600930707 Localization by iterative Jacobi rotation Localization for spin 1 converged in 1 iterations Spread Functional sum_in -w_i ln(|z_in|^2) sum_in w_i(1-|z_in|^2) Total Spread (Berry) : 0.1064866979 0.1060699282 Spread Functional sum_in -w_i ln(|z_in|^2) sum_in w_i(1-|z_in|^2) Initial Spread (Berry) : 3.0635254981 2.2595671488 Localization by iterative Jacobi rotation Localization for spin 2 converged in 1 iterations Spread Functional sum_in -w_i ln(|z_in|^2) sum_in w_i(1-|z_in|^2) Total Spread (Berry) : 0.1058735525 0.1054615623 # Diagonalize localized MOs wrt the KS matrix in the subspace of each excited atom for better donor state identification. # Assign the relevant subset of the 2 lowest energy MOs to excited atoms Associated Associated Distance to MO spread (Ang^2) Spin MO index atom index atom kind MO center (Ang) -w_i ln(|z_ij|^2) --------------------------------------------------------------------------------- 1 1 2 O 1.440E-04 1.491E-02 2 1 2 O 1.442E-04 1.482E-02 1 2 1 O 1.440E-04 1.491E-02 2 2 1 O 1.442E-04 1.482E-02 --------------------------------------------------------------------------------- # Computing the RI 3-center Coulomb integrals ... # Computing the RI 3-center Exchange integrals for batch 1(/ 1) of 2 atoms of kind: O # Start of calculations for donor state of type 1s for atom 1 of kind O malloc_consolidate(): invalid chunk size Program received signal SIGABRT: Process abort signal. Backtrace for this error: #0 0x7fb77004aea7 in ??? #1 0x7fb77004a0dd in ??? #2 0x7fb76f49803f in ??? #3 0x7fb76f497fb7 in ??? #4 0x7fb76f499920 in ??? #5 0x7fb76f4e2966 in ??? #6 0x7fb76f4e99d9 in ??? #7 0x7fb76f4e9c7d in ??? #8 0x7fb76f4ed967 in ??? #9 0x7fb76f4f03cc in ??? #10 0x55602bad4942 in __dbcsr_allocate_wrap_MOD_allocate_3d_r_dp at /workspace/cp2k/exts/dbcsr/src/tensors/dbcsr_allocate_wrap.F:79 #11 0x55602ba8a89b in __dbcsr_tensor_block_MOD_dbcsr_t_allocate_and_get_3d_block_r_dp at /workspace/cp2k/exts/dbcsr/src/tensors/dbcsr_tensor_block.F:630 #12 0x55602a5cfbac in get_full_pqx_from_3c_ex at /workspace/cp2k/src/xas_tdp_correction.F:990 #13 0x55602a5cfbac in contract_aos_to_mos at /workspace/cp2k/src/xas_tdp_correction.F:1097 #14 0x55602a5e5838 in __xas_tdp_correction_MOD_gw2x_shift at /workspace/cp2k/src/xas_tdp_correction.F:392 #15 0x55602a5400c0 in xas_tdp_core at /workspace/cp2k/src/xas_tdp_methods.F:437 #16 0x55602a546bd9 in __xas_tdp_methods_MOD_xas_tdp at /workspace/cp2k/src/xas_tdp_methods.F:206 #17 0x55602a48d12f in __qs_energy_utils_MOD_qs_energies_properties at /workspace/cp2k/src/qs_energy_utils.F:295 #18 0x556029a484a5 in __qs_energy_MOD_qs_energies at /workspace/cp2k/src/qs_energy.F:119 #19 0x55602a4ed4e7 in __qs_force_MOD_qs_calc_energy_force at /workspace/cp2k/src/qs_force.F:117 #20 0x55602a039fb1 in __force_env_methods_MOD_force_env_calc_energy_force at /workspace/cp2k/src/force_env_methods.F:271 #21 0x556029408bac in cp2k_run at /workspace/cp2k/src/start/cp2k_runs.F:344 #22 0x55602940a624 in __cp2k_runs_MOD_run_input at /workspace/cp2k/src/start/cp2k_runs.F:982 #23 0x5560293f6da0 in cp2k at /workspace/cp2k/src/start/cp2k.F:337 #24 0x5560293c73fe in main at /workspace/cp2k/src/start/cp2k.F:44 EXIT CODE: 134 MEANING: RUNTIME FAIL xxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxx xxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxx /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-03-06_20-31-19/QS/regtest-mp2-lr/H2O-ri-mp2-lr-mme.inp.out 000000:000001>> 11 1619 dbcsr_iterator_stop start Hostmem: 232 MB GPUmem: 0 MB 000000:000001>> 12 9180 dbcsr_data_release start Hostmem: 232 MB GPUmem: 0 MB 000000:000001<< 12 9180 dbcsr_data_release 0.000 Hostmem: 232 MB GPUmem: 0 MB 000000:000001<< 11 1619 dbcsr_iterator_stop 0.000 Hostmem: 232 MB GPUmem: 0 MB 000000:000001>> 11 1692 dbcsr_create_new start Hostmem: 232 MB GPUmem: 0 MB 000000:000001>> 12 5420 dbcsr_data_new start Hostmem: 232 MB GPUmem: 0 MB 000000:000001<< 12 5420 dbcsr_data_new 0.000 Hostmem: 232 MB GPUmem: 0 MB 000000:000001>> 12 1692 dbcsr_make_index_exist start Hostmem: 232 MB GPUmem: 0 MB 000000:000001<< 12 1692 dbcsr_make_index_exist 0.000 Hostmem: 232 MB GPUmem: 0 MB 000000:000001<< 11 1692 dbcsr_create_new 0.000 Hostmem: 232 MB GPUmem: 0 MB 000000:000001>> 11 1575 dbcsr_destroy start Hostmem: 232 MB GPUmem: 0 MB 000000:000001>> 12 9181 dbcsr_data_release start Hostmem: 232 MB GPUmem: 0 MB 000000:000001<< 12 9181 dbcsr_data_release 0.000 Hostmem: 232 MB GPUmem: 0 MB 000000:000001<< 11 1575 dbcsr_destroy 0.000 Hostmem: 232 MB GPUmem: 0 MB 000000:000001>> 11 2 dbcsr_t_communicate_buffer start Hostmem: 232 MB GPUmem: 0 MB 000000:000001<< 11 2 dbcsr_t_communicate_buffer 0.000 Hostmem: 232 MB GPUmem: 0 MB 000000:000001>> 11 5 dbcsr_t_reserve_blocks_index_array start Hostmem: 232 MB GPUmem: 0 MB 000000:000001>> 12 7 dbcsr_t_reserve_blocks_index start Hostmem: 232 MB GPUmem: 0 MB 000000:000001>> 13 11 dbcsr_tas_reserve_blocks_index start Hostmem: 232 MB GPUmem: 0 MB 000000:000001>> 14 935 dbcsr_sort_indices start Hostmem: 232 MB GPUmem: 0 MB 000000:000001<< 14 935 dbcsr_sort_indices 0.000 Hostmem: 232 MB GPUmem: 0 MB 000000:000001>> 14 36 dbcsr_reserve_blocks start Hostmem: 232 MB GPUmem: 0 MB 000000:000001>> 15 936 dbcsr_sort_indices start Hostmem: 232 MB GPUmem: 0 MB 000000:000001<< 15 936 dbcsr_sort_indices 0.000 Hostmem: 232 MB GPUmem: 0 MB 000000:000001>> 15 928 dbcsr_make_dbcsr_index start Hostmem: 232 MB GPUmem: 0 MB 000000:000001<< 15 928 dbcsr_make_dbcsr_index 0.000 Hostmem: 232 MB GPUmem: 0 MB 000000:000001<< 14 36 dbcsr_reserve_blocks 0.000 Hostmem: 232 MB GPUmem: 0 MB 000000:000001<< 13 11 dbcsr_tas_reserve_blocks_index 0.000 Hostmem: 232 MB GPUmem: 0 MB 000000:000001>> 13 467 dbcsr_finalize start Hostmem: 232 MB GPUmem: 0 MB 000000:000001<< 13 467 dbcsr_finalize 0.000 Hostmem: 232 MB GPUmem: 0 MB 000000:000001<< 12 7 dbcsr_t_reserve_blocks_index 0.001 Hostmem: 232 MB GPUmem: 0 MB 000000:000001<< 11 5 dbcsr_t_reserve_blocks_index_array 0.001 Hostmem: 232 MB GPUmem: 0 MB 000000:000001<< 10 2 dbcsr_t_copy 0.002 Hostmem: 232 MB GPUmem: 0 MB 000000:000001>> 10 1 dbcsr_t_destroy start Hostmem: 232 MB GPUmem: 0 MB 000000:000001<< 10 1 dbcsr_t_destroy 0.000 Hostmem: 232 MB GPUmem: 0 MB 000000:000001>> 10 2 dbcsr_t_destroy start Hostmem: 232 MB GPUmem: 0 MB 000000:000001<< 10 2 dbcsr_t_destroy 0.000 Hostmem: 232 MB GPUmem: 0 MB 000000:000001>> 10 3 dbcsr_t_destroy start Hostmem: 232 MB GPUmem: 0 MB 000000:000001<< 10 3 dbcsr_t_destroy 0.000 Hostmem: 232 MB GPUmem: 0 MB 000000:000001>> 10 4 dbcsr_t_destroy start Hostmem: 232 MB GPUmem: 0 MB 000000:000001>> 11 1576 dbcsr_destroy start Hostmem: 232 MB GPUmem: 0 MB 000000:000001>> 12 9182 dbcsr_data_release start Hostmem: 232 MB GPUmem: 0 MB 000000:000001<< 12 9182 dbcsr_data_release 0.000 Hostmem: 232 MB GPUmem: 0 MB 000000:000001<< 11 1576 dbcsr_destroy 0.000 Hostmem: 232 MB GPUmem: 0 MB 000000:000001>> 11 377 mp_comm_free start Hostmem: 232 MB GPUmem: 0 MB 000000:000001<< 11 377 mp_comm_free 0.000 Hostmem: 232 MB GPUmem: 0 MB 000000:000001>> 11 378 mp_comm_free start Hostmem: 232 MB GPUmem: 0 MB 000000:000001<< 11 378 mp_comm_free 0.000 Hostmem: 232 MB GPUmem: 0 MB corrupted double-linked list Program received signal SIGABRT: Process abort signal. Backtrace for this error: #0 0x7f4f84abaea7 in ??? #1 0x7f4f84aba0dd in ??? #2 0x7f4f83f0803f in ??? #3 0x7f4f83f07fb7 in ??? #4 0x7f4f83f09920 in ??? #5 0x7f4f83f52966 in ??? #6 0x7f4f83f599d9 in ??? #7 0x7f4f83f59b93 in ??? #8 0x7f4f83f5d967 in ??? #9 0x7f4f83f603cc in ??? #10 0x7f4f84aba3c4 in ??? #11 0x7f4f84b7c54b in ??? #12 0x7f4f84b8ad47 in ??? #13 0x5634e78dba62 in __timings_MOD_timeset_handler at /workspace/cp2k/src/common/timings.F:266 #14 0x5634e7a76e10 in __dbcsr_mpiwrap_MOD_mp_comm_free at /workspace/cp2k/exts/dbcsr/src/mpi/dbcsr_mpiwrap.F:1073 #15 0x5634e7c30dd0 in __dbcsr_tensor_types_MOD_dbcsr_t_pgrid_destroy at /workspace/cp2k/exts/dbcsr/src/tensors/dbcsr_tensor_types.F:1244 #16 0x5634e7c30dd0 in __dbcsr_tensor_types_MOD_dbcsr_t_destroy at /workspace/cp2k/exts/dbcsr/src/tensors/dbcsr_tensor_types.F:1062 #17 0x5634e7bb598d in dbcsr_t_contract_expert at /workspace/cp2k/exts/dbcsr/src/tensors/dbcsr_tensor.F:1060 #18 0x5634e7bb8b4d in __dbcsr_tensor_MOD_dbcsr_t_contract at /workspace/cp2k/exts/dbcsr/src/tensors/dbcsr_tensor.F:534 #19 0x5634e6e20f3e in contract_b_l at /workspace/cp2k/src/mp2_integrals.F:1135 #20 0x5634e6e30eba in __mp2_integrals_MOD_mp2_ri_gpw_compute_in at /workspace/cp2k/src/mp2_integrals.F:619 #21 0x5634e6dc6ab8 in __mp2_gpw_MOD_mp2_gpw_main at /workspace/cp2k/src/mp2_gpw.F:430 #22 0x5634e680c1fc in __mp2_MOD_mp2_main at /workspace/cp2k/src/mp2.F:692 #23 0x5634e5b9d414 in __qs_energy_MOD_qs_energies at /workspace/cp2k/src/qs_energy.F:91 #24 0x5634e66424e7 in __qs_force_MOD_qs_calc_energy_force at /workspace/cp2k/src/qs_force.F:117 #25 0x5634e618efb1 in __force_env_methods_MOD_force_env_calc_energy_force at /workspace/cp2k/src/force_env_methods.F:271 #26 0x5634e555dbac in cp2k_run at /workspace/cp2k/src/start/cp2k_runs.F:344 #27 0x5634e555f624 in __cp2k_runs_MOD_run_input at /workspace/cp2k/src/start/cp2k_runs.F:982 #28 0x5634e554bda0 in cp2k at /workspace/cp2k/src/start/cp2k.F:337 #29 0x5634e551c3fe in main at /workspace/cp2k/src/start/cp2k.F:44 EXIT CODE: 134 MEANING: RUNTIME FAIL xxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxx xxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxx /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-03-06_20-31-19/QS/regtest-rpa-lr/H2O-rpa-cubic-lr.inp.out Band Energy :: -0.187783985745 Kinetic Energy :: 0.476588596328 Potential Energy :: -0.898318173233 Virial (-V/T) :: 1.884892295272 Core Energy :: -0.480162322097 XC Energy :: -0.252039893580 Coulomb Energy :: 0.310472638772 Total Pseudopotential Energy :: -0.973405372468 Local Pseudopotential Energy :: -0.973405372468 Nonlocal Pseudopotential Energy :: 0.000000000000 Confinement :: 0.166544540437 Orbital energies State L Occupation Energy[a.u.] Energy[eV] 1 0 1.000 -0.187784 -5.109862 Total Electron Density at R=0: 0.222991 Re-scaling the density matrix to get the right number of electrons # Electrons Trace(P) Scaling factor 8 8.000 1.000 SCF WAVEFUNCTION OPTIMIZATION Step Update method Time Convergence Total energy Change ------------------------------------------------------------------------------ 1 P_Mix/Diag. 0.40E+00 0.1 0.40589738 -17.0171346466 -1.70E+01 2 P_Mix/Diag. 0.40E+00 0.1 0.24536686 -17.0780074466 -6.09E-02 3 P_Mix/Diag. 0.40E+00 0.1 0.14596893 -17.1145538061 -3.65E-02 4 P_Mix/Diag. 0.40E+00 0.1 0.08918890 -17.1360237482 -2.15E-02 5 DIIS/Diag. 0.22E-02 0.2 0.05435839 -17.1487423093 -1.27E-02 6 DIIS/Diag. 0.11E-02 0.2 0.00001848 -17.1676100989 -1.89E-02 7 DIIS/Diag. 0.11E-02 0.2 0.00205002 -17.1676100795 1.94E-08 8 DIIS/Diag. 0.12E-02 0.1 0.00053792 -17.1676101999 -1.20E-07 9 DIIS/Diag. 0.87E-04 0.1 0.00005264 -17.1676108474 -6.47E-07 10 DIIS/Diag. 0.32E-05 0.1 0.00000118 -17.1676108513 -3.95E-09 11 DIIS/Diag. 0.62E-06 0.1 0.00000025 -17.1676108513 -3.76E-12 12 DIIS/Diag. 0.25E-06 0.1 0.00000021 -17.1676108513 -8.17E-14 13 DIIS/Diag. 0.31E-06 0.2 0.00000010 -17.1676108513 3.55E-14 14 DIIS/Diag. 0.95E-07 0.1 0.00000001 -17.1676108513 -3.91E-14 *** SCF run converged in 14 steps *** Electronic density on regular grids: -7.9995759013 0.0004240987 Core density on regular grids: 8.0005078388 0.0005078388 Total charge density on r-space grids: 0.0009319375 Total charge density g-space grids: 0.0009319375 Overlap energy of the core charge distribution: 0.00000006273741 Self energy of the core charge distribution: -44.34715499673765 Core Hamiltonian energy: 12.94797343201976 Hartree energy: 18.48444819839198 Exchange-correlation energy: -4.25287754775418 Total energy: -17.16761085134267 !-----------------------------------------------------------------------------! Mulliken Population Analysis # Atom Element Kind Atomic population Net charge 1 O 1 6.376660 -0.376660 2 H 2 0.811670 0.188330 3 H 2 0.811670 0.188330 # Total charge 8.000000 -0.000000 !-----------------------------------------------------------------------------! !-----------------------------------------------------------------------------! Hirshfeld Charges #Atom Element Kind Ref Charge Population Net charge 1 O 1 6.000 7.107 -1.107 2 H 2 1.000 0.446 0.554 3 H 2 1.000 0.446 0.554 Total Charge 0.001 !-----------------------------------------------------------------------------! RI-RPA section -------------- RI_INFO| RI metric: IDENTITY RI_INFO| Condition number of the (P|Q): 3.59777E+06 RI_INFO| Number of neglected Eigenvalues of (P|Q) smaller than 1.0E-05: 28 RI_INFO| Number of auxiliary basis functions: 83 GENERAL_INFO| Number of basis functions: 23 GENERAL_INFO| Number of occupied orbitals: 4 GENERAL_INFO| Number of virtual orbitals: 19 RI_INFO| Reduced auxiliary basis set size: 55 Program received signal SIGSEGV: Segmentation fault - invalid memory reference. Backtrace for this error: #0 0x7fe020bc0ea7 in ??? #1 0x7fe020bc00dd in ??? #2 0x7fe02000e03f in ??? #3 0x7fe022912898 in ??? EXIT CODE: 139 MEANING: RUNTIME FAIL xxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxx xxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxx /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-03-06_20-31-19/QS/regtest-rpa-lr/H2O-rpa-cubic-lr-mme.inp.out Orbital energies State L Occupation Energy[a.u.] Energy[eV] 1 0 1.000 -0.187784 -5.109862 Total Electron Density at R=0: 0.222991 Re-scaling the density matrix to get the right number of electrons # Electrons Trace(P) Scaling factor 8 8.000 1.000 SCF WAVEFUNCTION OPTIMIZATION Step Update method Time Convergence Total energy Change ------------------------------------------------------------------------------ 1 P_Mix/Diag. 0.40E+00 0.2 0.40589738 -17.0171346466 -1.70E+01 2 P_Mix/Diag. 0.40E+00 0.2 0.24536686 -17.0780074466 -6.09E-02 3 P_Mix/Diag. 0.40E+00 0.2 0.14596893 -17.1145538061 -3.65E-02 4 P_Mix/Diag. 0.40E+00 0.2 0.08918890 -17.1360237482 -2.15E-02 5 DIIS/Diag. 0.22E-02 0.2 0.05435839 -17.1487423093 -1.27E-02 6 DIIS/Diag. 0.11E-02 0.2 0.00001848 -17.1676100989 -1.89E-02 7 DIIS/Diag. 0.11E-02 0.2 0.00205002 -17.1676100795 1.94E-08 8 DIIS/Diag. 0.12E-02 0.2 0.00053792 -17.1676101999 -1.20E-07 9 DIIS/Diag. 0.87E-04 0.2 0.00005264 -17.1676108474 -6.47E-07 10 DIIS/Diag. 0.32E-05 0.1 0.00000118 -17.1676108513 -3.95E-09 11 DIIS/Diag. 0.62E-06 0.2 0.00000025 -17.1676108513 -3.76E-12 12 DIIS/Diag. 0.25E-06 0.2 0.00000021 -17.1676108513 -7.11E-14 13 DIIS/Diag. 0.31E-06 0.2 0.00000010 -17.1676108513 2.13E-14 14 DIIS/Diag. 0.95E-07 0.2 0.00000001 -17.1676108513 -3.55E-14 *** SCF run converged in 14 steps *** Electronic density on regular grids: -7.9995759013 0.0004240987 Core density on regular grids: 8.0005078388 0.0005078388 Total charge density on r-space grids: 0.0009319375 Total charge density g-space grids: 0.0009319375 Overlap energy of the core charge distribution: 0.00000006273741 Self energy of the core charge distribution: -44.34715499673765 Core Hamiltonian energy: 12.94797343201934 Hartree energy: 18.48444819839233 Exchange-correlation energy: -4.25287754775410 Total energy: -17.16761085134267 !-----------------------------------------------------------------------------! Mulliken Population Analysis # Atom Element Kind Atomic population Net charge 1 O 1 6.376660 -0.376660 2 H 2 0.811670 0.188330 3 H 2 0.811670 0.188330 # Total charge 8.000000 0.000000 !-----------------------------------------------------------------------------! !-----------------------------------------------------------------------------! Hirshfeld Charges #Atom Element Kind Ref Charge Population Net charge 1 O 1 6.000 7.107 -1.107 2 H 2 1.000 0.446 0.554 3 H 2 1.000 0.446 0.554 Total Charge 0.001 !-----------------------------------------------------------------------------! RI-RPA section -------------- ERI_MME| Potential: Coulomb ERI_MME| Cutoff for ERIs [a.u.]: 583.2 ERI_MME| Number of terms in minimax approximation: 20 ERI_MME| Estimated absolute error for normalized Hermite-Gaussian basis ERI_MME| Minimax error: 6.06E-07 ERI_MME| Cutoff error: 5.23E-07 ERI_MME| Total error (minimax + cutoff): 1.13E-06 RI_INFO| RI metric: IDENTITY RI_INFO| Condition number of the (P|Q): 1.65209E+06 RI_INFO| Number of neglected Eigenvalues of (P|Q) smaller than 1.0E-05: 51 RI_INFO| Number of auxiliary basis functions: 83 GENERAL_INFO| Number of basis functions: 23 GENERAL_INFO| Number of occupied orbitals: 4 GENERAL_INFO| Number of virtual orbitals: 19 RI_INFO| Reduced auxiliary basis set size: 32 Program received signal SIGSEGV: Segmentation fault - invalid memory reference. Backtrace for this error: #0 0x7f18c75eaea7 in ??? #1 0x7f18c75ea0dd in ??? #2 0x7f18c6a3803f in ??? #3 0x7f18c933c8cb in ??? EXIT CODE: 139 MEANING: RUNTIME FAIL xxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxx xxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxx /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-03-06_20-31-19/QS/regtest-gw2x/CH3F-PBEh-admm-pseudo.inp.out XAS_TDP| Reference calculation: Restricted Closed-Shell Kohn-Sham XAS_TDP| Tamm-Dancoff Approximation (TDA): On XAS_TDP| Transition Dipole Representation: LENGTH XAS_TDP| EPS_PGF_XAS: 1.0E-05 (= EPS_PGF_ORB) XAS_TDP| EPS_FILTER: 1.0E-10 XAS_TDP| Radial Grid(s) Info: Kind, na, nr F, 100, 250 XAS_TDP| RI Region's Radius: 0.00 Ang XAS_TDP| XC Kernel Functional(s) used for the kernel: FUNCTIONAL| PBE: FUNCTIONAL| J.P.Perdew, K.Burke, M.Ernzerhof, Phys. Rev. Letter, vol. 77, n 18, FUNCTIONAL| pp. 3865-3868, (1996)sx=0.550sc=1.000{spin polarized} XAS_TDP| Exact Exchange Kernel: Yes EXACT_EXCHANGE| Scale: 0.450 EXACT_EXCHANGE| Potential : Coulomb EXACT_EXCHANGE| EPS_SCREENING: 1.0E-08 XAS_TDP| Overlap matrix occupation: 1.00 XAS_TDP| GW2X correction enabled GW2X| Using the pseudo-canonical scheme GW2X| EPS_GW2X: 1.0E-02 GW2X| contraction batch size: 1 # Localizing core orbitals for better identification Spread Functional sum_in -w_i ln(|z_in|^2) sum_in w_i(1-|z_in|^2) Initial Spread (Berry) : 0.0417729003 0.0416837180 Localization by iterative Jacobi rotation Localization for spin 1 converged in 1 iterations Spread Functional sum_in -w_i ln(|z_in|^2) sum_in w_i(1-|z_in|^2) Total Spread (Berry) : 0.0417729003 0.0416837180 # Diagonalize localized MOs wrt the KS matrix in the subspace of each excited atom for better donor state identification. # Assign the relevant subset of the 1 lowest energy MOs to excited atoms Associated Associated Distance to MO spread (Ang^2) Spin MO index atom index atom kind MO center (Ang) -w_i ln(|z_ij|^2) --------------------------------------------------------------------------------- 1 1 4 F 3.859E-06 1.170E-02 --------------------------------------------------------------------------------- # Integrating the xc kernel on the atomic grids ... Excited atom, natoms in RI_REGION: --------------------------------- 4 1 # Computing the RI 3-center Coulomb integrals ... # Computing the RI 3-center Exchange integrals for batch 1(/ 1) of 1 atoms of kind: F # Start of calculations for donor state of type 1s for atom 4 of kind F Program received signal SIGSEGV: Segmentation fault - invalid memory reference. Backtrace for this error: #0 0x7efdb559cea7 in ??? #1 0x7efdb559c0dd in ??? #2 0x7efdb49ea03f in ??? #3 0x7efdb4a3ba0c in ??? #4 0x7efdb4a3f967 in ??? #5 0x7efdb4a423cc in ??? #6 0x5568f4af8223 in dbcsr_t_contract_expert at /workspace/cp2k/exts/dbcsr/src/tensors/dbcsr_tensor.F:687 #7 0x5568f4b09b4d in __dbcsr_tensor_MOD_dbcsr_t_contract at /workspace/cp2k/exts/dbcsr/src/tensors/dbcsr_tensor.F:534 #8 0x5568f367b440 in contract_aos_to_mos at /workspace/cp2k/src/xas_tdp_correction.F:1193 #9 0x5568f368b838 in __xas_tdp_correction_MOD_gw2x_shift at /workspace/cp2k/src/xas_tdp_correction.F:392 #10 0x5568f35e60c0 in xas_tdp_core at /workspace/cp2k/src/xas_tdp_methods.F:437 #11 0x5568f35ecbd9 in __xas_tdp_methods_MOD_xas_tdp at /workspace/cp2k/src/xas_tdp_methods.F:206 #12 0x5568f353312f in __qs_energy_utils_MOD_qs_energies_properties at /workspace/cp2k/src/qs_energy_utils.F:295 #13 0x5568f2aee4a5 in __qs_energy_MOD_qs_energies at /workspace/cp2k/src/qs_energy.F:119 #14 0x5568f35934e7 in __qs_force_MOD_qs_calc_energy_force at /workspace/cp2k/src/qs_force.F:117 #15 0x5568f30dffb1 in __force_env_methods_MOD_force_env_calc_energy_force at /workspace/cp2k/src/force_env_methods.F:271 #16 0x5568f24aebac in cp2k_run at /workspace/cp2k/src/start/cp2k_runs.F:344 #17 0x5568f24b0624 in __cp2k_runs_MOD_run_input at /workspace/cp2k/src/start/cp2k_runs.F:982 #18 0x5568f249cda0 in cp2k at /workspace/cp2k/src/start/cp2k.F:337 #19 0x5568f246d3fe in main at /workspace/cp2k/src/start/cp2k.F:44 EXIT CODE: 139 MEANING: RUNTIME FAIL xxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxx xxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxx /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-03-06_20-31-19/QS/regtest-gw2x/Ne-pbc-shortrange.inp.out EXACT_EXCHANGE| Omega: 0.60, (1/a0) EXACT_EXCHANGE| Effective Range: 2.84, (Ang) EXACT_EXCHANGE| EPS_RANGE: 1.0E-06 EXACT_EXCHANGE| EPS_SCREENING: 1.0E-08 XAS_TDP| Overlap matrix occupation: 0.89 XAS_TDP| GW2X correction enabled GW2X| Using the pseudo-canonical scheme GW2X| EPS_GW2X: 1.0E-02 GW2X| contraction batch size: 64 # Localizing core orbitals for better identification Spread Functional sum_in -w_i ln(|z_in|^2) sum_in w_i(1-|z_in|^2) Initial Spread (Berry) : 2963.4211451906 78.1540959326 Localization by iterative Jacobi rotation Localization for spin 1 converged in 4 iterations Spread Functional sum_in -w_i ln(|z_in|^2) sum_in w_i(1-|z_in|^2) Total Spread (Berry) : 0.2748912125 0.2744083417 # Diagonalize localized MOs wrt the KS matrix in the subspace of each excited atom for better donor state identification. # Assign the relevant subset of the 8 lowest energy MOs to excited atoms Associated Associated Distance to MO spread (Ang^2) Spin MO index atom index atom kind MO center (Ang) -w_i ln(|z_ij|^2) --------------------------------------------------------------------------------- 1 4 1 Ne 1.851E-14 9.622E-03 --------------------------------------------------------------------------------- # Integrating the xc kernel on the atomic grids ... Excited atom, natoms in RI_REGION: --------------------------------- 1 1 # Computing the RI 3-center Coulomb integrals ... # Computing the RI 3-center Exchange integrals for batch 1(/ 1) of 1 atoms of kind: Ne # Start of calculations for donor state of type 1s for atom 1 of kind Ne The following localized MO(s) have been associated with the donor state(s) based on the overlap with the components of a minimal STO basis: Spin MO index overlap(sum) 1 4 0.99884 The next best overlap for spin 1 is 0.00000 for MO with index 1 Mulliken population analysis retricted to the associated MO(s) yields: Spin MO index charge 1 4 1.000 *** WARNING in hfx_types.F:1968 :: Periodic Hartree Fock calculation *** *** requested with use of a truncated or shortrange potential. The cutoff *** *** radius is larger than half the minimal cell dimension. This may lead *** *** to unphysical total energies. Reduce the cutoff radius in order to *** *** avoid possible problems. *** Program received signal SIGSEGV: Segmentation fault - invalid memory reference. Backtrace for this error: #0 0x7fce0e7ddea7 in ??? #1 0x7fce0e7dd0dd in ??? #2 0x7fce0dc2b03f in ??? #3 0x7fce0dd7aa93 in ??? #4 0x7fce0e8bf5ef in ??? #5 0x5575a06c648f in __dbcsr_tensor_block_MOD_dbcsr_t_put_3d_block_r_dp at /workspace/cp2k/exts/dbcsr/src/tensors/dbcsr_tensor_block.F:595 #6 0x55759f202273 in get_full_pqx_from_3c_ex at /workspace/cp2k/src/xas_tdp_correction.F:1000 #7 0x55759f202273 in contract_aos_to_mos at /workspace/cp2k/src/xas_tdp_correction.F:1097 #8 0x55759f20c838 in __xas_tdp_correction_MOD_gw2x_shift at /workspace/cp2k/src/xas_tdp_correction.F:392 #9 0x55759f1670c0 in xas_tdp_core at /workspace/cp2k/src/xas_tdp_methods.F:437 #10 0x55759f16dbd9 in __xas_tdp_methods_MOD_xas_tdp at /workspace/cp2k/src/xas_tdp_methods.F:206 #11 0x55759f0b412f in __qs_energy_utils_MOD_qs_energies_properties at /workspace/cp2k/src/qs_energy_utils.F:295 #12 0x55759e66f4a5 in __qs_energy_MOD_qs_energies at /workspace/cp2k/src/qs_energy.F:119 #13 0x55759f1144e7 in __qs_force_MOD_qs_calc_energy_force at /workspace/cp2k/src/qs_force.F:117 #14 0x55759ec60fb1 in __force_env_methods_MOD_force_env_calc_energy_force at /workspace/cp2k/src/force_env_methods.F:271 #15 0x55759e02fbac in cp2k_run at /workspace/cp2k/src/start/cp2k_runs.F:344 #16 0x55759e031624 in __cp2k_runs_MOD_run_input at /workspace/cp2k/src/start/cp2k_runs.F:982 #17 0x55759e01dda0 in cp2k at /workspace/cp2k/src/start/cp2k.F:337 #18 0x55759dfee3fe in main at /workspace/cp2k/src/start/cp2k.F:44 EXIT CODE: 139 MEANING: RUNTIME FAIL xxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxx xxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxx /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-03-06_20-31-19/QS/regtest-gw2x/Ne-pbc-truncated.inp.out GW2X| contraction batch size: 64 # Localizing core orbitals for better identification Spread Functional sum_in -w_i ln(|z_in|^2) sum_in w_i(1-|z_in|^2) Initial Spread (Berry) : 3015.9538774497 78.1540959326 Localization by iterative Jacobi rotation Localization for spin 1 converged in 4 iterations Spread Functional sum_in -w_i ln(|z_in|^2) sum_in w_i(1-|z_in|^2) Total Spread (Berry) : 0.2749014559 0.2744185491 # Diagonalize localized MOs wrt the KS matrix in the subspace of each excited atom for better donor state identification. # Assign the relevant subset of the 8 lowest energy MOs to excited atoms Associated Associated Distance to MO spread (Ang^2) Spin MO index atom index atom kind MO center (Ang) -w_i ln(|z_ij|^2) --------------------------------------------------------------------------------- 1 1 1 Ne 1.860E-14 9.623E-03 --------------------------------------------------------------------------------- # Integrating the xc kernel on the atomic grids ... Excited atom, natoms in RI_REGION: --------------------------------- 1 1 # Computing the RI 3-center Coulomb integrals ... # Computing the RI 3-center Exchange integrals for batch 1(/ 1) of 1 atoms of kind: Ne # Start of calculations for donor state of type 1s for atom 1 of kind Ne The following localized MO(s) have been associated with the donor state(s) based on the overlap with the components of a minimal STO basis: Spin MO index overlap(sum) 1 1 0.99884 The next best overlap for spin 1 is 0.00000 for MO with index 1 Mulliken population analysis retricted to the associated MO(s) yields: Spin MO index charge 1 1 1.000 *** WARNING in hfx_types.F:1968 :: Periodic Hartree Fock calculation *** *** requested with use of a truncated or shortrange potential. The cutoff *** *** radius is larger than half the minimal cell dimension. This may lead *** *** to unphysical total energies. Reduce the cutoff radius in order to *** *** avoid possible problems. *** Program received signal SIGFPE: Floating-point exception - erroneous arithmetic operation. Backtrace for this error: #0 0x7f6439d0cea7 in ??? #1 0x7f6439d0c0dd in ??? #2 0x7f643915a03f in ??? #3 0x55c36cd83b4b in __dbcsr_tensor_index_MOD_split_tensor_index at /workspace/cp2k/exts/dbcsr/src/tensors/dbcsr_tensor_index.F:254 #4 0x55c36cdaccf2 in __dbcsr_tensor_types_MOD_tas_dist_t at /workspace/cp2k/exts/dbcsr/src/tensors/dbcsr_tensor_types.F:254 #5 0x55c36cdd52c7 in __dbcsr_tas_base_MOD_dbcsr_tas_get_stored_coordinates at /workspace/cp2k/exts/dbcsr/src/tas/dbcsr_tas_base.F:475 #6 0x55c36cdada88 in __dbcsr_tensor_types_MOD_dbcsr_t_get_stored_coordinates at /workspace/cp2k/exts/dbcsr/src/tensors/dbcsr_tensor_types.F:1147 #7 0x55c36cd3fda5 in __dbcsr_tensor_reshape_MOD_dbcsr_t_reshape at /workspace/cp2k/exts/dbcsr/src/tensors/dbcsr_tensor_reshape.F:141 #8 0x55c36cd10bc1 in dbcsr_t_copy_expert at /workspace/cp2k/exts/dbcsr/src/tensors/dbcsr_tensor.F:246 #9 0x55c36cd36adc in __dbcsr_tensor_MOD_dbcsr_t_copy at /workspace/cp2k/exts/dbcsr/src/tensors/dbcsr_tensor.F:135 #10 0x55c36b8a1fd1 in get_full_pqx_from_3c_ex at /workspace/cp2k/src/xas_tdp_correction.F:1029 #11 0x55c36b8a1fd1 in contract_aos_to_mos at /workspace/cp2k/src/xas_tdp_correction.F:1097 #12 0x55c36b8b7838 in __xas_tdp_correction_MOD_gw2x_shift at /workspace/cp2k/src/xas_tdp_correction.F:392 #13 0x55c36b8120c0 in xas_tdp_core at /workspace/cp2k/src/xas_tdp_methods.F:437 #14 0x55c36b818bd9 in __xas_tdp_methods_MOD_xas_tdp at /workspace/cp2k/src/xas_tdp_methods.F:206 #15 0x55c36b75f12f in __qs_energy_utils_MOD_qs_energies_properties at /workspace/cp2k/src/qs_energy_utils.F:295 #16 0x55c36ad1a4a5 in __qs_energy_MOD_qs_energies at /workspace/cp2k/src/qs_energy.F:119 #17 0x55c36b7bf4e7 in __qs_force_MOD_qs_calc_energy_force at /workspace/cp2k/src/qs_force.F:117 #18 0x55c36b30bfb1 in __force_env_methods_MOD_force_env_calc_energy_force at /workspace/cp2k/src/force_env_methods.F:271 #19 0x55c36a6dabac in cp2k_run at /workspace/cp2k/src/start/cp2k_runs.F:344 #20 0x55c36a6dc624 in __cp2k_runs_MOD_run_input at /workspace/cp2k/src/start/cp2k_runs.F:982 #21 0x55c36a6c8da0 in cp2k at /workspace/cp2k/src/start/cp2k.F:337 #22 0x55c36a6993fe in main at /workspace/cp2k/src/start/cp2k.F:44 EXIT CODE: 136 MEANING: RUNTIME FAIL xxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxx xxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxx /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-03-06_20-31-19/QS/regtest-gw2x/SiH4-HF-xps_only.inp.out XAS_TDP| Reference calculation: Restricted Closed-Shell Kohn-Sham XAS_TDP| Tamm-Dancoff Approximation (TDA): On XAS_TDP| Transition Dipole Representation: VELOCITY XAS_TDP| EPS_PGF_XAS: 1.0E-05 (= EPS_PGF_ORB) XAS_TDP| EPS_FILTER: 1.0E-10 XAS_TDP| Exact Exchange Kernel: Yes EXACT_EXCHANGE| Scale: 1.000 EXACT_EXCHANGE| Potential : Coulomb EXACT_EXCHANGE| EPS_SCREENING: 1.0E-08 XAS_TDP| Overlap matrix occupation: 1.00 XAS_TDP| GW2X correction enabled GW2X| Only computing ionizations potentials for XPS GW2X| Using the pseudo-canonical scheme GW2X| EPS_GW2X: 1.0E-02 GW2X| contraction batch size: 64 # Localizing core orbitals for better identification Spread Functional sum_in -w_i ln(|z_in|^2) sum_in w_i(1-|z_in|^2) Initial Spread (Berry) : 1.4721140056 1.4321113754 Localization by iterative Jacobi rotation Iteration: 100 Tolerance: 0.1390E-01 Time: 0.000 Iteration: 200 Tolerance: 0.6700E-02 Time: 0.000 Iteration: 300 Tolerance: 0.2834E-02 Time: 0.000 Iteration: 400 Tolerance: 0.8967E-03 Time: 0.000 Iteration: 500 Tolerance: 0.2353E-03 Time: 0.000 Localization for spin 1 converged in 558 iterations Spread Functional sum_in -w_i ln(|z_in|^2) sum_in w_i(1-|z_in|^2) Total Spread (Berry) : 1.1715917369 1.1470714369 # Diagonalize localized MOs wrt the KS matrix in the subspace of each excited atom for better donor state identification. # Assign the relevant subset of the 5 lowest energy MOs to excited atoms Associated Associated Distance to MO spread (Ang^2) Spin MO index atom index atom kind MO center (Ang) -w_i ln(|z_ij|^2) --------------------------------------------------------------------------------- 1 1 1 Si 8.141E-16 4.676E-03 1 2 1 Si 2.514E-12 1.059E-01 1 3 1 Si 4.544E-05 1.006E-01 1 4 1 Si 4.688E-05 1.006E-01 1 5 1 Si 5.463E-05 1.005E-01 --------------------------------------------------------------------------------- # Computing the RI 3-center Exchange integrals for batch 1(/ 1) of 1 atoms of kind: Si # Start of calculations for donor state of type 1s for atom 1 of kind Si malloc_consolidate(): invalid chunk size Program received signal SIGABRT: Process abort signal. Backtrace for this error: #0 0x7f6718b2aea7 in ??? #1 0x7f6718b2a0dd in ??? #2 0x7f6717f7803f in ??? #3 0x7f6717f77fb7 in ??? #4 0x7f6717f79920 in ??? #5 0x7f6717fc2966 in ??? #6 0x7f6717fc99d9 in ??? #7 0x7f6717fc9c7d in ??? #8 0x7f6717fcd967 in ??? #9 0x7f6717fd03cc in ??? #10 0x55f11ed7c942 in __dbcsr_allocate_wrap_MOD_allocate_3d_r_dp at /workspace/cp2k/exts/dbcsr/src/tensors/dbcsr_allocate_wrap.F:79 #11 0x55f11ed3289b in __dbcsr_tensor_block_MOD_dbcsr_t_allocate_and_get_3d_block_r_dp at /workspace/cp2k/exts/dbcsr/src/tensors/dbcsr_tensor_block.F:630 #12 0x55f11d877bac in get_full_pqx_from_3c_ex at /workspace/cp2k/src/xas_tdp_correction.F:990 #13 0x55f11d877bac in contract_aos_to_mos at /workspace/cp2k/src/xas_tdp_correction.F:1097 #14 0x55f11d88d838 in __xas_tdp_correction_MOD_gw2x_shift at /workspace/cp2k/src/xas_tdp_correction.F:392 #15 0x55f11d7e80c0 in xas_tdp_core at /workspace/cp2k/src/xas_tdp_methods.F:437 #16 0x55f11d7eebd9 in __xas_tdp_methods_MOD_xas_tdp at /workspace/cp2k/src/xas_tdp_methods.F:206 #17 0x55f11d73512f in __qs_energy_utils_MOD_qs_energies_properties at /workspace/cp2k/src/qs_energy_utils.F:295 #18 0x55f11ccf04a5 in __qs_energy_MOD_qs_energies at /workspace/cp2k/src/qs_energy.F:119 #19 0x55f11d7954e7 in __qs_force_MOD_qs_calc_energy_force at /workspace/cp2k/src/qs_force.F:117 #20 0x55f11d2e1fb1 in __force_env_methods_MOD_force_env_calc_energy_force at /workspace/cp2k/src/force_env_methods.F:271 #21 0x55f11c6b0bac in cp2k_run at /workspace/cp2k/src/start/cp2k_runs.F:344 #22 0x55f11c6b2624 in __cp2k_runs_MOD_run_input at /workspace/cp2k/src/start/cp2k_runs.F:982 #23 0x55f11c69eda0 in cp2k at /workspace/cp2k/src/start/cp2k.F:337 #24 0x55f11c66f3fe in main at /workspace/cp2k/src/start/cp2k.F:44 EXIT CODE: 134 MEANING: RUNTIME FAIL xxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxx xxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxx /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-03-06_20-31-19/QS/regtest-mp2-grad/H2O_grad_mme.inp.out Extrapolation method: initial_guess SCF WAVEFUNCTION OPTIMIZATION Step Update method Time Convergence Total energy Change ------------------------------------------------------------------------------ 1 P_Mix/Diag. 0.40E+00 1.2 0.75843093 -16.4793002399 -1.65E+01 2 P_Mix/Diag. 0.40E+00 0.1 0.40051561 -16.5460014244 -6.67E-02 3 P_Mix/Diag. 0.40E+00 0.1 0.24030937 -16.6021483765 -5.61E-02 4 P_Mix/Diag. 0.40E+00 0.1 0.15910344 -16.6444137570 -4.23E-02 5 P_Mix/Diag. 0.40E+00 0.1 0.11782723 -16.6736294851 -2.92E-02 6 P_Mix/Diag. 0.40E+00 0.1 0.08350039 -16.6927703505 -1.91E-02 7 DIIS/Diag. 0.66E-02 0.1 0.07072854 -16.7049043930 -1.21E-02 8 DIIS/Diag. 0.58E-03 0.1 0.00752112 -16.7241741724 -1.93E-02 9 DIIS/Diag. 0.38E-02 0.1 0.00681161 -16.7241594112 1.48E-05 10 DIIS/Diag. 0.17E-03 0.1 0.00018830 -16.7241744294 -1.50E-05 11 DIIS/Diag. 0.71E-05 0.0 0.00000684 -16.7241744422 -1.27E-08 12 DIIS/Diag. 0.51E-06 0.1 0.00000043 -16.7241744422 -2.14E-11 *** SCF run converged in 12 steps *** Electronic density on regular grids: -7.9999807299 0.0000192701 Core density on regular grids: 8.0000038809 0.0000038809 Total charge density on r-space grids: 0.0000231511 Total charge density g-space grids: 0.0000231511 Overlap energy of the core charge distribution: 0.00000000257920 Self energy of the core charge distribution: -44.06755038100893 Core Hamiltonian energy: 12.74056538043818 Hartree energy: 18.38210913985919 Exchange-correlation energy: 0.00000000000000 Hartree-Fock Exchange energy: -3.77929858404538 Total energy: -16.72417444217773 MP2 section ----------- Used number of processes per group: 1 Maximum allowed memory usage per MPI process: 1.00 MiB RI_INFO| RI metric: COULOMB RI_INFO| Cholesky decomposition group size: 1 RI_INFO| Number of groups for auxiliary basis functions 1 RI_INFO| Number of auxiliary basis functions: 83 GENERAL_INFO| Number of basis functions: 6 GENERAL_INFO| Number of occupied orbitals: 4 GENERAL_INFO| Number of virtual orbitals: 2 RI_INFO| Total memory for (ia|K) integrals: 0.01 MiB Program received signal SIGSEGV: Segmentation fault - invalid memory reference. Backtrace for this error: #0 0x7f82597ddea7 in ??? #1 0x7f82597dd0dd in ??? #2 0x7f8258c2b03f in ??? #3 0x7f8258c7ca0c in ??? #4 0x7f8258c80967 in ??? #5 0x7f8258c833cc in ??? #6 0x56509ae84e3e in reshape_mm_compatible at /workspace/cp2k/exts/dbcsr/src/tensors/dbcsr_tensor.F:1335 #7 0x56509ae94dc5 in dbcsr_t_contract_expert at /workspace/cp2k/exts/dbcsr/src/tensors/dbcsr_tensor.F:836 #8 0x56509ae9cb4d in __dbcsr_tensor_MOD_dbcsr_t_contract at /workspace/cp2k/exts/dbcsr/src/tensors/dbcsr_tensor.F:534 #9 0x56509a104f3e in contract_b_l at /workspace/cp2k/src/mp2_integrals.F:1135 #10 0x56509a114eba in __mp2_integrals_MOD_mp2_ri_gpw_compute_in at /workspace/cp2k/src/mp2_integrals.F:619 #11 0x56509a0aaab8 in __mp2_gpw_MOD_mp2_gpw_main at /workspace/cp2k/src/mp2_gpw.F:430 #12 0x565099af01fc in __mp2_MOD_mp2_main at /workspace/cp2k/src/mp2.F:692 #13 0x565098e81414 in __qs_energy_MOD_qs_energies at /workspace/cp2k/src/qs_energy.F:91 #14 0x5650999228bd in qs_forces at /workspace/cp2k/src/qs_force.F:209 #15 0x565099926657 in __qs_force_MOD_qs_calc_energy_force at /workspace/cp2k/src/qs_force.F:114 #16 0x565099472fb1 in __force_env_methods_MOD_force_env_calc_energy_force at /workspace/cp2k/src/force_env_methods.F:271 #17 0x565098a7e503 in cp_eval_at_ at /workspace/cp2k/src/motion/gopt_f77_methods.F:148 #18 0x56509894bf95 in __bfgs_optimizer_MOD_geoopt_bfgs at /workspace/cp2k/src/motion/bfgs_optimizer.F:289 #19 0x56509891f97e in cp_geo_opt_low at /workspace/cp2k/src/motion/geo_opt.F:180 #20 0x56509891f97e in __geo_opt_MOD_cp_geo_opt at /workspace/cp2k/src/motion/geo_opt.F:93 #21 0x5650988403f2 in cp2k_run at /workspace/cp2k/src/start/cp2k_runs.F:354 #22 0x565098843624 in __cp2k_runs_MOD_run_input at /workspace/cp2k/src/start/cp2k_runs.F:982 #23 0x56509882fda0 in cp2k at /workspace/cp2k/src/start/cp2k.F:337 #24 0x5650988003fe in main at /workspace/cp2k/src/start/cp2k.F:44 EXIT CODE: 139 MEANING: RUNTIME FAIL xxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxx xxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxx /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-03-06_20-31-19/QS/regtest-gw2x/SiH4-BHandHLYP-xps_only.inp.out XAS_TDP| Reference calculation: Restricted Closed-Shell Kohn-Sham XAS_TDP| Tamm-Dancoff Approximation (TDA): On XAS_TDP| Transition Dipole Representation: VELOCITY XAS_TDP| EPS_PGF_XAS: 1.0E-05 (= EPS_PGF_ORB) XAS_TDP| EPS_FILTER: 1.0E-10 XAS_TDP| Exact Exchange Kernel: Yes EXACT_EXCHANGE| Scale: 1.000 EXACT_EXCHANGE| Potential : Coulomb EXACT_EXCHANGE| EPS_SCREENING: 1.0E-08 XAS_TDP| Overlap matrix occupation: 1.00 XAS_TDP| GW2X correction enabled GW2X| Only computing ionizations potentials for XPS GW2X| Using the pseudo-canonical scheme GW2X| EPS_GW2X: 1.0E-02 GW2X| contraction batch size: 64 # Localizing core orbitals for better identification Spread Functional sum_in -w_i ln(|z_in|^2) sum_in w_i(1-|z_in|^2) Initial Spread (Berry) : 1.4865138625 1.4458662948 Localization by iterative Jacobi rotation Iteration: 100 Tolerance: 0.1733E-01 Time: 0.000 Iteration: 200 Tolerance: 0.7306E-02 Time: 0.000 Iteration: 300 Tolerance: 0.2294E-02 Time: 0.000 Iteration: 400 Tolerance: 0.5264E-03 Time: 0.000 Localization for spin 1 converged in 499 iterations Spread Functional sum_in -w_i ln(|z_in|^2) sum_in w_i(1-|z_in|^2) Total Spread (Berry) : 1.1836146836 1.1585884336 # Diagonalize localized MOs wrt the KS matrix in the subspace of each excited atom for better donor state identification. # Assign the relevant subset of the 5 lowest energy MOs to excited atoms Associated Associated Distance to MO spread (Ang^2) Spin MO index atom index atom kind MO center (Ang) -w_i ln(|z_ij|^2) --------------------------------------------------------------------------------- 1 1 1 Si 1.628E-15 4.683E-03 1 2 1 Si 2.585E-12 1.073E-01 1 3 1 Si 8.684E-05 1.015E-01 1 4 1 Si 8.684E-05 1.015E-01 1 5 1 Si 1.013E-04 1.014E-01 --------------------------------------------------------------------------------- # Computing the RI 3-center Exchange integrals for batch 1(/ 1) of 1 atoms of kind: Si # Start of calculations for donor state of type 1s for atom 1 of kind Si malloc_consolidate(): invalid chunk size Program received signal SIGABRT: Process abort signal. Backtrace for this error: #0 0x7fba72905ea7 in ??? #1 0x7fba729050dd in ??? #2 0x7fba71d5303f in ??? #3 0x7fba71d52fb7 in ??? #4 0x7fba71d54920 in ??? #5 0x7fba71d9d966 in ??? #6 0x7fba71da49d9 in ??? #7 0x7fba71da4c7d in ??? #8 0x7fba71da8967 in ??? #9 0x7fba71dab3cc in ??? #10 0x560a43cd8942 in __dbcsr_allocate_wrap_MOD_allocate_3d_r_dp at /workspace/cp2k/exts/dbcsr/src/tensors/dbcsr_allocate_wrap.F:79 #11 0x560a43c8e89b in __dbcsr_tensor_block_MOD_dbcsr_t_allocate_and_get_3d_block_r_dp at /workspace/cp2k/exts/dbcsr/src/tensors/dbcsr_tensor_block.F:630 #12 0x560a427d3bac in get_full_pqx_from_3c_ex at /workspace/cp2k/src/xas_tdp_correction.F:990 #13 0x560a427d3bac in contract_aos_to_mos at /workspace/cp2k/src/xas_tdp_correction.F:1097 #14 0x560a427e9838 in __xas_tdp_correction_MOD_gw2x_shift at /workspace/cp2k/src/xas_tdp_correction.F:392 #15 0x560a427440c0 in xas_tdp_core at /workspace/cp2k/src/xas_tdp_methods.F:437 #16 0x560a4274abd9 in __xas_tdp_methods_MOD_xas_tdp at /workspace/cp2k/src/xas_tdp_methods.F:206 #17 0x560a4269112f in __qs_energy_utils_MOD_qs_energies_properties at /workspace/cp2k/src/qs_energy_utils.F:295 #18 0x560a41c4c4a5 in __qs_energy_MOD_qs_energies at /workspace/cp2k/src/qs_energy.F:119 #19 0x560a426f14e7 in __qs_force_MOD_qs_calc_energy_force at /workspace/cp2k/src/qs_force.F:117 #20 0x560a4223dfb1 in __force_env_methods_MOD_force_env_calc_energy_force at /workspace/cp2k/src/force_env_methods.F:271 #21 0x560a4160cbac in cp2k_run at /workspace/cp2k/src/start/cp2k_runs.F:344 #22 0x560a4160e624 in __cp2k_runs_MOD_run_input at /workspace/cp2k/src/start/cp2k_runs.F:982 #23 0x560a415fada0 in cp2k at /workspace/cp2k/src/start/cp2k.F:337 #24 0x560a415cb3fe in main at /workspace/cp2k/src/start/cp2k.F:44 EXIT CODE: 134 MEANING: RUNTIME FAIL xxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxx xxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxx /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-03-06_20-31-19/QS/regtest-mp2-stress/H2O_stress_numdiag_mme.inp.out 11 DIIS/Diag. 0.56E-05 0.0 0.00000608 -16.6368559543 -5.89E-08 12 DIIS/Diag. 0.28E-06 0.0 0.00000027 -16.6368559543 -1.66E-11 *** SCF run converged in 12 steps *** Electronic density on regular grids: -7.9999067203 0.0000932797 Core density on regular grids: 8.0000373015 0.0000373015 Total charge density on r-space grids: 0.0001305813 Total charge density g-space grids: 0.0001305813 Overlap energy of the core charge distribution: 0.00000000257920 Self energy of the core charge distribution: -44.06755038100893 Core Hamiltonian energy: 12.79671142570394 Hartree energy: 18.33749127480881 Exchange-correlation energy: 0.00000000000000 Hartree-Fock Exchange energy: -3.70350827635303 Total energy: -16.63685595427001 MP2 section ----------- Used number of processes per group: 1 Maximum allowed memory usage per MPI process: 1.00 MiB RI_INFO| RI metric: COULOMB RI_INFO| Cholesky decomposition group size: 1 RI_INFO| Number of groups for auxiliary basis functions 1 RI_INFO| Number of auxiliary basis functions: 83 GENERAL_INFO| Number of basis functions: 6 GENERAL_INFO| Number of occupied orbitals: 4 GENERAL_INFO| Number of virtual orbitals: 2 RI_INFO| Total memory for (ia|K) integrals: 0.01 MiB malloc_consolidate(): invalid chunk size Program received signal SIGABRT: Process abort signal. Backtrace for this error: #0 0x7fe92f2aaea7 in ??? #1 0x7fe92f2aa0dd in ??? #2 0x7fe92e6f803f in ??? #3 0x7fe92e6f7fb7 in ??? #4 0x7fe92e6f9920 in ??? #5 0x7fe92e742966 in ??? #6 0x7fe92e7499d9 in ??? #7 0x7fe92e749c7d in ??? #8 0x7fe92e74d967 in ??? #9 0x7fe92e7503cc in ??? #10 0x55e4f60398b2 in __dbcsr_ptr_util_MOD_mem_alloc_d at /workspace/cp2k/exts/dbcsr/src/data/dbcsr_ptr_util.F:343 #11 0x55e4f60398b2 in __dbcsr_ptr_util_MOD_ensure_array_size_d at /workspace/cp2k/exts/dbcsr/src/data/dbcsr_ptr_util.F:264 #12 0x55e4f6258e3c in __dbcsr_data_methods_MOD_dbcsr_data_ensure_size at /workspace/cp2k/exts/dbcsr/src/data/dbcsr_data_methods.F:351 #13 0x55e4f63082a7 in __dbcsr_block_access_MOD_dbcsr_reserve_blocks at /workspace/cp2k/exts/dbcsr/src/block/dbcsr_block_access.F:621 #14 0x55e4f62338a8 in __dbcsr_tas_base_MOD_dbcsr_tas_reserve_blocks_index at /workspace/cp2k/exts/dbcsr/src/tas/dbcsr_tas_base.F:760 #15 0x55e4f61d9315 in __dbcsr_tensor_block_MOD_dbcsr_t_reserve_blocks_index at /workspace/cp2k/exts/dbcsr/src/tensors/dbcsr_tensor_block.F:292 #16 0x55e4f61d9fa9 in __dbcsr_tensor_block_MOD_dbcsr_t_reserve_blocks_index_array at /workspace/cp2k/exts/dbcsr/src/tensors/dbcsr_tensor_block.F:257 #17 0x55e4f6168d10 in __dbcsr_tensor_split_MOD_dbcsr_t_split_blocks_generic at /workspace/cp2k/exts/dbcsr/src/tensors/dbcsr_tensor_split.F:219 #18 0x55e4f616e824 in __dbcsr_tensor_split_MOD_dbcsr_t_split_blocks at /workspace/cp2k/exts/dbcsr/src/tensors/dbcsr_tensor_split.F:333 #19 0x55e4f53fdcb6 in contract_b_l at /workspace/cp2k/src/mp2_integrals.F:1126 #20 0x55e4f540deba in __mp2_integrals_MOD_mp2_ri_gpw_compute_in at /workspace/cp2k/src/mp2_integrals.F:619 #21 0x55e4f53a3ab8 in __mp2_gpw_MOD_mp2_gpw_main at /workspace/cp2k/src/mp2_gpw.F:430 #22 0x55e4f4de91fc in __mp2_MOD_mp2_main at /workspace/cp2k/src/mp2.F:692 #23 0x55e4f417a414 in __qs_energy_MOD_qs_energies at /workspace/cp2k/src/qs_energy.F:91 #24 0x55e4f4c1b8bd in qs_forces at /workspace/cp2k/src/qs_force.F:209 #25 0x55e4f4c1f657 in __qs_force_MOD_qs_calc_energy_force at /workspace/cp2k/src/qs_force.F:114 #26 0x55e4f476bfb1 in __force_env_methods_MOD_force_env_calc_energy_force at /workspace/cp2k/src/force_env_methods.F:271 #27 0x55e4f3d76bff in cp_eval_at_ at /workspace/cp2k/src/motion/gopt_f77_methods.F:200 #28 0x55e4f3c44f95 in __bfgs_optimizer_MOD_geoopt_bfgs at /workspace/cp2k/src/motion/bfgs_optimizer.F:289 #29 0x55e4f3c194f6 in cp_cell_opt_low at /workspace/cp2k/src/motion/cell_opt.F:132 #30 0x55e4f3c194f6 in __cell_opt_MOD_cp_cell_opt at /workspace/cp2k/src/motion/cell_opt.F:88 #31 0x55e4f3b39346 in cp2k_run at /workspace/cp2k/src/start/cp2k_runs.F:356 #32 0x55e4f3b3c624 in __cp2k_runs_MOD_run_input at /workspace/cp2k/src/start/cp2k_runs.F:982 #33 0x55e4f3b28da0 in cp2k at /workspace/cp2k/src/start/cp2k.F:337 #34 0x55e4f3af93fe in main at /workspace/cp2k/src/start/cp2k.F:44 EXIT CODE: 134 MEANING: RUNTIME FAIL xxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxx xxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxx /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-03-06_20-31-19/QS/regtest-mp2-grad/O2_dyn_mme.inp.out 15 DIIS/Diag. 0.33E-03 0.2 0.00056564 -31.2943878837 -3.46E-07 16 DIIS/Diag. 0.27E-03 0.1 0.00062448 -31.2943884163 -5.33E-07 17 DIIS/Diag. 0.24E-03 0.2 0.00007946 -31.2943888876 -4.71E-07 18 DIIS/Diag. 0.23E-03 0.1 0.00005660 -31.2943889360 -4.84E-08 19 DIIS/Diag. 0.20E-03 0.1 0.00038341 -31.2943888965 3.96E-08 20 DIIS/Diag. 0.15E-03 0.1 0.00047687 -31.2943889700 -7.35E-08 21 DIIS/Diag. 0.86E-04 0.1 0.00026432 -31.2943890549 -8.49E-08 22 DIIS/Diag. 0.70E-04 0.1 0.00015306 -31.2943890865 -3.15E-08 23 DIIS/Diag. 0.64E-04 0.1 0.00003920 -31.2943890976 -1.11E-08 24 DIIS/Diag. 0.36E-04 0.1 0.00006360 -31.2943891014 -3.82E-09 25 DIIS/Diag. 0.27E-04 0.2 0.00002211 -31.2943891051 -3.72E-09 26 DIIS/Diag. 0.22E-04 0.1 0.00000501 -31.2943891073 -2.19E-09 *** SCF run converged in 26 steps *** Electronic density on regular grids: -12.0002084178 -0.0002084178 Core density on regular grids: 11.9999946178 -0.0000053822 Total charge density on r-space grids: -0.0002138000 Total charge density g-space grids: -0.0002138000 Overlap energy of the core charge distribution: 0.00000000000993 Self energy of the core charge distribution: -82.39798537491228 Core Hamiltonian energy: 23.09262122828252 Hartree energy: 34.17323455955419 Exchange-correlation energy: 0.00000000000000 Hartree-Fock Exchange energy: -6.16225952025212 Total energy: -31.29438910731776 Integrated absolute spin density : 2.1875894891 Ideal and single determinant S**2 : 2.000000 2.047816 MP2 section ----------- Requested number of processes per group: 2 Used number of processes per group: 1 Maximum allowed memory usage per MPI process: 500.00 MiB RI_INFO| RI metric: COULOMB RI_INFO| Cholesky decomposition group size: 1 RI_INFO| Number of groups for auxiliary basis functions 1 RI_INFO| Number of auxiliary basis functions: 110 GENERAL_INFO| Number of basis functions: 26 GENERAL_INFO| Number of occupied orbitals: 7 GENERAL_INFO| Number of virtual orbitals: 19 RI_INFO| Total memory for (ia|K) integrals: 0.20 MiB malloc_consolidate(): invalid chunk size Program received signal SIGABRT: Process abort signal. Backtrace for this error: #0 0x7f5511859ea7 in ??? #1 0x7f55118590dd in ??? #2 0x7f5510ca703f in ??? #3 0x7f5510ca6fb7 in ??? #4 0x7f5510ca8920 in ??? #5 0x7f5510cf1966 in ??? #6 0x7f5510cf89d9 in ??? #7 0x7f5510cf8c7d in ??? #8 0x7f5510cfc967 in ??? #9 0x7f5510cff3cc in ??? #10 0x55de36f788b2 in __dbcsr_ptr_util_MOD_mem_alloc_d at /workspace/cp2k/exts/dbcsr/src/data/dbcsr_ptr_util.F:343 #11 0x55de36f788b2 in __dbcsr_ptr_util_MOD_ensure_array_size_d at /workspace/cp2k/exts/dbcsr/src/data/dbcsr_ptr_util.F:264 #12 0x55de37197e3c in __dbcsr_data_methods_MOD_dbcsr_data_ensure_size at /workspace/cp2k/exts/dbcsr/src/data/dbcsr_data_methods.F:351 #13 0x55de372472a7 in __dbcsr_block_access_MOD_dbcsr_reserve_blocks at /workspace/cp2k/exts/dbcsr/src/block/dbcsr_block_access.F:621 #14 0x55de371728a8 in __dbcsr_tas_base_MOD_dbcsr_tas_reserve_blocks_index at /workspace/cp2k/exts/dbcsr/src/tas/dbcsr_tas_base.F:760 #15 0x55de37118315 in __dbcsr_tensor_block_MOD_dbcsr_t_reserve_blocks_index at /workspace/cp2k/exts/dbcsr/src/tensors/dbcsr_tensor_block.F:292 #16 0x55de3633c926 in contract_b_l at /workspace/cp2k/src/mp2_integrals.F:1092 #17 0x55de3634ceba in __mp2_integrals_MOD_mp2_ri_gpw_compute_in at /workspace/cp2k/src/mp2_integrals.F:619 #18 0x55de362e2ab8 in __mp2_gpw_MOD_mp2_gpw_main at /workspace/cp2k/src/mp2_gpw.F:430 #19 0x55de35d281fc in __mp2_MOD_mp2_main at /workspace/cp2k/src/mp2.F:692 #20 0x55de350b9414 in __qs_energy_MOD_qs_energies at /workspace/cp2k/src/qs_energy.F:91 #21 0x55de35b5a8bd in qs_forces at /workspace/cp2k/src/qs_force.F:209 #22 0x55de35b5e657 in __qs_force_MOD_qs_calc_energy_force at /workspace/cp2k/src/qs_force.F:114 #23 0x55de356aafb1 in __force_env_methods_MOD_force_env_calc_energy_force at /workspace/cp2k/src/force_env_methods.F:271 #24 0x55de34a77c49 in cp2k_run at /workspace/cp2k/src/start/cp2k_runs.F:346 #25 0x55de34a7b624 in __cp2k_runs_MOD_run_input at /workspace/cp2k/src/start/cp2k_runs.F:982 #26 0x55de34a67da0 in cp2k at /workspace/cp2k/src/start/cp2k.F:337 #27 0x55de34a383fe in main at /workspace/cp2k/src/start/cp2k.F:44 EXIT CODE: 134 MEANING: RUNTIME FAIL xxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxx xxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxx /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-03-06_20-31-19/QS/regtest-mp2-stress/H2_stress_num_mme.inp.out Step Update method Time Convergence Total energy Change ------------------------------------------------------------------------------ 1 P_Mix/Diag. 0.40E+00 0.8 0.30049963 -0.7892212741 -7.89E-01 2 P_Mix/Diag. 0.40E+00 0.1 0.18560829 -0.8968314243 -1.08E-01 3 P_Mix/Diag. 0.40E+00 0.0 0.11458654 -0.9650121517 -6.82E-02 4 P_Mix/Diag. 0.40E+00 0.0 0.07074095 -1.0073162674 -4.23E-02 5 DIIS/Diag. 0.59E-02 0.0 0.04786844 -1.0332382592 -2.59E-02 6 DIIS/Diag. 0.21E-03 0.0 0.00014453 -1.0729756102 -3.97E-02 7 DIIS/Diag. 0.64E-03 0.0 0.00018860 -1.0729755112 9.90E-08 8 DIIS/Diag. 0.51E-04 0.0 0.00004195 -1.0729756206 -1.09E-07 9 DIIS/Diag. 0.45E-04 0.0 0.00001946 -1.0729756209 -2.40E-10 10 DIIS/Diag. 0.35E-09 0.0 7.6378E-11 -1.0729756216 -7.27E-10 *** SCF run converged in 10 steps *** Electronic density on regular grids: -2.0000025767 -0.0000025767 Core density on regular grids: 2.0003049129 0.0003049129 Total charge density on r-space grids: 0.0003023363 Total charge density g-space grids: 0.0003023363 Overlap energy of the core charge distribution: 0.00000035530274 Self energy of the core charge distribution: -2.86855769355278 Core Hamiltonian energy: 1.06155879612720 Hartree energy: 1.38380594543971 Exchange-correlation energy: 0.00000000000000 Hartree-Fock Exchange energy: -0.64978302492662 Total energy: -1.07297562160975 MP2 section ----------- Used number of processes per group: 1 Maximum allowed memory usage per MPI process: 1.00 MiB RI_INFO| RI metric: COULOMB RI_INFO| Cholesky decomposition group size: 1 RI_INFO| Number of groups for auxiliary basis functions 1 RI_INFO| Number of auxiliary basis functions: 28 GENERAL_INFO| Number of basis functions: 10 GENERAL_INFO| Number of occupied orbitals: 1 GENERAL_INFO| Number of virtual orbitals: 9 RI_INFO| Total memory for (ia|K) integrals: 0.00 MiB free(): double free detected in tcache 2 Program received signal SIGABRT: Process abort signal. Backtrace for this error: #0 0x7f2463625ea7 in ??? #1 0x7f24636250dd in ??? #2 0x7f2462a7303f in ??? #3 0x7f2462a72fb7 in ??? #4 0x7f2462a74920 in ??? #5 0x7f2462abd966 in ??? #6 0x7f2462ac49d9 in ??? #7 0x7f2462acc20c in ??? #8 0x564f4712a9ff in __dbcsr_tas_split_MOD_dbcsr_tas_release_info at /workspace/cp2k/exts/dbcsr/src/tas/dbcsr_tas_split.F:445 #9 0x564f4710a8ee in __dbcsr_tensor_types_MOD_dbcsr_t_pgrid_destroy at /workspace/cp2k/exts/dbcsr/src/tensors/dbcsr_tensor_types.F:1247 #10 0x564f4710a8ee in __dbcsr_tensor_types_MOD_dbcsr_t_distribution_destroy at /workspace/cp2k/exts/dbcsr/src/tensors/dbcsr_tensor_types.F:707 #11 0x564f47062d5d in __dbcsr_tensor_split_MOD_dbcsr_t_split_blocks_generic at /workspace/cp2k/exts/dbcsr/src/tensors/dbcsr_tensor_split.F:166 #12 0x564f47069864 in __dbcsr_tensor_split_MOD_dbcsr_t_split_blocks at /workspace/cp2k/exts/dbcsr/src/tensors/dbcsr_tensor_split.F:333 #13 0x564f462f8ce6 in contract_b_l at /workspace/cp2k/src/mp2_integrals.F:1127 #14 0x564f46308eba in __mp2_integrals_MOD_mp2_ri_gpw_compute_in at /workspace/cp2k/src/mp2_integrals.F:619 #15 0x564f4629eab8 in __mp2_gpw_MOD_mp2_gpw_main at /workspace/cp2k/src/mp2_gpw.F:430 #16 0x564f45ce41fc in __mp2_MOD_mp2_main at /workspace/cp2k/src/mp2.F:692 #17 0x564f45075414 in __qs_energy_MOD_qs_energies at /workspace/cp2k/src/qs_energy.F:91 #18 0x564f45b168bd in qs_forces at /workspace/cp2k/src/qs_force.F:209 #19 0x564f45b1a657 in __qs_force_MOD_qs_calc_energy_force at /workspace/cp2k/src/qs_force.F:114 #20 0x564f45666fb1 in __force_env_methods_MOD_force_env_calc_energy_force at /workspace/cp2k/src/force_env_methods.F:271 #21 0x564f44c71bff in cp_eval_at_ at /workspace/cp2k/src/motion/gopt_f77_methods.F:200 #22 0x564f44b3ff95 in __bfgs_optimizer_MOD_geoopt_bfgs at /workspace/cp2k/src/motion/bfgs_optimizer.F:289 #23 0x564f44b144f6 in cp_cell_opt_low at /workspace/cp2k/src/motion/cell_opt.F:132 #24 0x564f44b144f6 in __cell_opt_MOD_cp_cell_opt at /workspace/cp2k/src/motion/cell_opt.F:88 #25 0x564f44a34346 in cp2k_run at /workspace/cp2k/src/start/cp2k_runs.F:356 #26 0x564f44a37624 in __cp2k_runs_MOD_run_input at /workspace/cp2k/src/start/cp2k_runs.F:982 #27 0x564f44a23da0 in cp2k at /workspace/cp2k/src/start/cp2k.F:337 #28 0x564f449f43fe in main at /workspace/cp2k/src/start/cp2k.F:44 EXIT CODE: 134 MEANING: RUNTIME FAIL xxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxx xxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxx /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-03-06_20-31-19/QS/regtest-mp2-grad/H2O_MD_mme.inp.out Overlap energy of the core charge distribution: 0.00000005897467 Self energy of the core charge distribution: -44.06755038100893 Core Hamiltonian energy: 12.86261264265271 Hartree energy: 18.29653435363636 Exchange-correlation energy: 0.00000000000000 Hartree-Fock Exchange energy: -3.94754937884062 Total energy: -16.85595270458582 !-----------------------------------------------------------------------------! Mulliken Population Analysis # Atom Element Kind Atomic population Net charge 1 O 1 6.422245 -0.422245 2 H 2 0.788878 0.211122 3 H 2 0.788878 0.211122 # Total charge 8.000000 0.000000 !-----------------------------------------------------------------------------! !-----------------------------------------------------------------------------! Hirshfeld Charges #Atom Element Kind Ref Charge Population Net charge 1 O 1 6.000 7.117 -1.117 2 H 2 1.000 0.441 0.559 3 H 2 1.000 0.441 0.559 Total Charge 0.001 !-----------------------------------------------------------------------------! MP2 section ----------- Used number of processes per group: 1 Maximum allowed memory usage per MPI process: 200.00 MiB ERI_MME| Potential: Coulomb ERI_MME| Cutoff for ERIs [a.u.]: 583.2 ERI_MME| Number of terms in minimax approximation: 20 ERI_MME| Estimated absolute error for normalized Hermite-Gaussian basis ERI_MME| Minimax error: 6.06E-07 ERI_MME| Cutoff error: 5.23E-07 ERI_MME| Total error (minimax + cutoff): 1.13E-06 RI_INFO| RI metric: COULOMB RI_INFO| Cholesky decomposition group size: 1 RI_INFO| Number of groups for auxiliary basis functions 1 RI_INFO| Number of auxiliary basis functions: 83 GENERAL_INFO| Number of basis functions: 23 GENERAL_INFO| Number of occupied orbitals: 4 GENERAL_INFO| Number of virtual orbitals: 19 RI_INFO| Total memory for (ia|K) integrals: 0.05 MiB Program received signal SIGSEGV: Segmentation fault - invalid memory reference. Backtrace for this error: #0 0x7f5c3f66fea7 in ??? #1 0x7f5c3f66f0dd in ??? #2 0x7f5c3eabd03f in ??? #3 0x7f5c3eb12545 in ??? #4 0x7f5c3eb153cc in ??? #5 0x5650e21ac4c7 in __dbcsr_tensor_index_MOD_create_nd_to_2d_mapping at /workspace/cp2k/exts/dbcsr/src/tensors/dbcsr_tensor_index.F:99 #6 0x5650e21db4c7 in __dbcsr_tensor_types_MOD_dbcsr_t_create_new at /workspace/cp2k/exts/dbcsr/src/tensors/dbcsr_tensor_types.F:802 #7 0x5650e13c46d8 in contract_b_l at /workspace/cp2k/src/mp2_integrals.F:1082 #8 0x5650e13d4eba in __mp2_integrals_MOD_mp2_ri_gpw_compute_in at /workspace/cp2k/src/mp2_integrals.F:619 #9 0x5650e136aab8 in __mp2_gpw_MOD_mp2_gpw_main at /workspace/cp2k/src/mp2_gpw.F:430 #10 0x5650e0db01fc in __mp2_MOD_mp2_main at /workspace/cp2k/src/mp2.F:692 #11 0x5650e0141414 in __qs_energy_MOD_qs_energies at /workspace/cp2k/src/qs_energy.F:91 #12 0x5650e0be28bd in qs_forces at /workspace/cp2k/src/qs_force.F:209 #13 0x5650e0be6657 in __qs_force_MOD_qs_calc_energy_force at /workspace/cp2k/src/qs_force.F:114 #14 0x5650e0732fb1 in __force_env_methods_MOD_force_env_calc_energy_force at /workspace/cp2k/src/force_env_methods.F:271 #15 0x5650dfbdafcf in qs_mol_dyn_low at /workspace/cp2k/src/motion/md_run.F:372 #16 0x5650dfbdc123 in __md_run_MOD_qs_mol_dyn at /workspace/cp2k/src/motion/md_run.F:153 #17 0x5650dfaffe7e in cp2k_run at /workspace/cp2k/src/start/cp2k_runs.F:377 #18 0x5650dfb03624 in __cp2k_runs_MOD_run_input at /workspace/cp2k/src/start/cp2k_runs.F:982 #19 0x5650dfaefda0 in cp2k at /workspace/cp2k/src/start/cp2k.F:337 #20 0x5650dfac03fe in main at /workspace/cp2k/src/start/cp2k.F:44 EXIT CODE: 139 MEANING: RUNTIME FAIL xxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxx xxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxx /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-03-06_20-31-19/QS/regtest-ri-rpa/RI_RPA_H2O_Obara_Saika.inp.out Exchange-correlation energy: -4.25279040146261 Total energy: -17.16900178906443 !-----------------------------------------------------------------------------! Mulliken Population Analysis # Atom Element Kind Atomic population Net charge 1 O 1 6.373557 -0.373557 2 H 2 0.813222 0.186778 3 H 2 0.813221 0.186779 # Total charge 8.000000 0.000000 !-----------------------------------------------------------------------------! !-----------------------------------------------------------------------------! Hirshfeld Charges #Atom Element Kind Ref Charge Population Net charge 1 O 1 6.000 7.106 -1.106 2 H 2 1.000 0.446 0.554 3 H 2 1.000 0.446 0.554 Total Charge 0.001 !-----------------------------------------------------------------------------! *** WARNING in pw/ps_wavelet_methods.F:235 :: Density non-zero on the *** *** edges of the unit cell: wrong results in WAVELET solver *** RI-RPA section -------------- Used number of processes per group: 1 Maximum allowed memory usage per MPI process: 200.00 MiB RI_INFO| RI metric: COULOMB RI_INFO| Cholesky decomposition group size: 1 RI_INFO| Number of groups for auxiliary basis functions 1 RI_INFO| Number of auxiliary basis functions: 83 GENERAL_INFO| Number of basis functions: 23 GENERAL_INFO| Number of occupied orbitals: 4 GENERAL_INFO| Number of virtual orbitals: 19 RI_INFO| Total memory for (ia|K) integrals: 0.05 MiB malloc_consolidate(): invalid chunk size Program received signal SIGABRT: Process abort signal. Backtrace for this error: #0 0x7f62089c1ea7 in ??? #1 0x7f62089c10dd in ??? #2 0x7f6207e0f03f in ??? #3 0x7f6207e0efb7 in ??? #4 0x7f6207e10920 in ??? #5 0x7f6207e59966 in ??? #6 0x7f6207e609d9 in ??? #7 0x7f6207e60c7d in ??? #8 0x7f6207e64967 in ??? #9 0x7f6207e673cc in ??? #10 0x55b48f3688b2 in __dbcsr_ptr_util_MOD_mem_alloc_d at /workspace/cp2k/exts/dbcsr/src/data/dbcsr_ptr_util.F:343 #11 0x55b48f3688b2 in __dbcsr_ptr_util_MOD_ensure_array_size_d at /workspace/cp2k/exts/dbcsr/src/data/dbcsr_ptr_util.F:264 #12 0x55b48f587e3c in __dbcsr_data_methods_MOD_dbcsr_data_ensure_size at /workspace/cp2k/exts/dbcsr/src/data/dbcsr_data_methods.F:351 #13 0x55b48f6372a7 in __dbcsr_block_access_MOD_dbcsr_reserve_blocks at /workspace/cp2k/exts/dbcsr/src/block/dbcsr_block_access.F:621 #14 0x55b48f5628a8 in __dbcsr_tas_base_MOD_dbcsr_tas_reserve_blocks_index at /workspace/cp2k/exts/dbcsr/src/tas/dbcsr_tas_base.F:760 #15 0x55b48f508315 in __dbcsr_tensor_block_MOD_dbcsr_t_reserve_blocks_index at /workspace/cp2k/exts/dbcsr/src/tensors/dbcsr_tensor_block.F:292 #16 0x55b48f508ed3 in __dbcsr_tensor_block_MOD_dbcsr_t_reserve_blocks_index_array at /workspace/cp2k/exts/dbcsr/src/tensors/dbcsr_tensor_block.F:257 #17 0x55b48f497d10 in __dbcsr_tensor_split_MOD_dbcsr_t_split_blocks_generic at /workspace/cp2k/exts/dbcsr/src/tensors/dbcsr_tensor_split.F:219 #18 0x55b48f49d864 in __dbcsr_tensor_split_MOD_dbcsr_t_split_blocks at /workspace/cp2k/exts/dbcsr/src/tensors/dbcsr_tensor_split.F:333 #19 0x55b48e72cce6 in contract_b_l at /workspace/cp2k/src/mp2_integrals.F:1127 #20 0x55b48e73ceba in __mp2_integrals_MOD_mp2_ri_gpw_compute_in at /workspace/cp2k/src/mp2_integrals.F:619 #21 0x55b48e6d2ab8 in __mp2_gpw_MOD_mp2_gpw_main at /workspace/cp2k/src/mp2_gpw.F:430 #22 0x55b48e119048 in __mp2_MOD_mp2_main at /workspace/cp2k/src/mp2.F:677 #23 0x55b48d4a9414 in __qs_energy_MOD_qs_energies at /workspace/cp2k/src/qs_energy.F:91 #24 0x55b48df4e4e7 in __qs_force_MOD_qs_calc_energy_force at /workspace/cp2k/src/qs_force.F:117 #25 0x55b48da9afb1 in __force_env_methods_MOD_force_env_calc_energy_force at /workspace/cp2k/src/force_env_methods.F:271 #26 0x55b48ce69bac in cp2k_run at /workspace/cp2k/src/start/cp2k_runs.F:344 #27 0x55b48ce6b624 in __cp2k_runs_MOD_run_input at /workspace/cp2k/src/start/cp2k_runs.F:982 #28 0x55b48ce57da0 in cp2k at /workspace/cp2k/src/start/cp2k.F:337 #29 0x55b48ce283fe in main at /workspace/cp2k/src/start/cp2k.F:44 EXIT CODE: 134 MEANING: RUNTIME FAIL xxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxx xxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxx /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-03-06_20-31-19/QS/regtest-gw/G0W0_H2O_PBE0.inp.out # Atom Element Kind Atomic population Net charge 1 O 1 6.392636 -0.392636 2 H 2 0.803680 0.196320 3 H 2 0.803684 0.196316 # Total charge 8.000000 -0.000000 !-----------------------------------------------------------------------------! !-----------------------------------------------------------------------------! Hirshfeld Charges #Atom Element Kind Ref Charge Population Net charge 1 O 1 6.000 7.109 -1.109 2 H 2 1.000 0.445 0.555 3 H 2 1.000 0.445 0.555 Total Charge 0.001 !-----------------------------------------------------------------------------! RI-RPA section -------------- Used number of processes per group: 1 Maximum allowed memory usage per MPI process: 200.00 MiB HFX_MEM_INFO| Est. max. program size before HFX [MiB]: 290 HFX_MEM_INFO| Number of cart. primitive ERI's calculated: 581718 HFX_MEM_INFO| Number of sph. ERI's calculated: 89381 HFX_MEM_INFO| Number of sph. ERI's stored in-core: 89381 HFX_MEM_INFO| Number of sph. ERI's stored on disk: 0 HFX_MEM_INFO| Number of sph. ERI's calculated on the fly: 0 HFX_MEM_INFO| Total memory consumption ERI's RAM [MiB]: 1 HFX_MEM_INFO| Whereof max-vals [MiB]: 1 HFX_MEM_INFO| Total compression factor ERI's RAM: 12.47 HFX_MEM_INFO| Total memory consumption ERI's disk [MiB]: 0 HFX_MEM_INFO| Total compression factor ERI's disk: 0.00 HFX_MEM_INFO| Size of density/Fock matrix [MiB]: 0 HFX_MEM_INFO| Size of buffers [MiB]: 0 HFX_MEM_INFO| Est. max. program size after HFX [MiB]: 423 RI_INFO| RI metric: COULOMB RI_INFO| Cholesky decomposition group size: 1 RI_INFO| Number of groups for auxiliary basis functions 1 RI_INFO| Number of auxiliary basis functions: 83 GENERAL_INFO| Number of basis functions: 23 GENERAL_INFO| Number of occupied orbitals: 4 GENERAL_INFO| Number of virtual orbitals: 19 RI_INFO| Total memory for (ia|K) integrals: 0.05 MiB RI_INFO| Total memory for G0W0-(nm|K) integrals: 0.20 MiB malloc_consolidate(): invalid chunk size Program received signal SIGABRT: Process abort signal. Backtrace for this error: #0 0x7f0423b42ea7 in ??? #1 0x7f0423b420dd in ??? #2 0x7f0422f9003f in ??? #3 0x7f0422f8ffb7 in ??? #4 0x7f0422f91920 in ??? #5 0x7f0422fda966 in ??? #6 0x7f0422fe19d9 in ??? #7 0x7f0422fe1c7d in ??? #8 0x7f0422fe5967 in ??? #9 0x7f0422fe83cc in ??? #10 0x5624b7e828b2 in __dbcsr_ptr_util_MOD_mem_alloc_d at /workspace/cp2k/exts/dbcsr/src/data/dbcsr_ptr_util.F:343 #11 0x5624b7e828b2 in __dbcsr_ptr_util_MOD_ensure_array_size_d at /workspace/cp2k/exts/dbcsr/src/data/dbcsr_ptr_util.F:264 #12 0x5624b80a1e3c in __dbcsr_data_methods_MOD_dbcsr_data_ensure_size at /workspace/cp2k/exts/dbcsr/src/data/dbcsr_data_methods.F:351 #13 0x5624b81512a7 in __dbcsr_block_access_MOD_dbcsr_reserve_blocks at /workspace/cp2k/exts/dbcsr/src/block/dbcsr_block_access.F:621 #14 0x5624b807c8a8 in __dbcsr_tas_base_MOD_dbcsr_tas_reserve_blocks_index at /workspace/cp2k/exts/dbcsr/src/tas/dbcsr_tas_base.F:760 #15 0x5624b8022315 in __dbcsr_tensor_block_MOD_dbcsr_t_reserve_blocks_index at /workspace/cp2k/exts/dbcsr/src/tensors/dbcsr_tensor_block.F:292 #16 0x5624b7246926 in contract_b_l at /workspace/cp2k/src/mp2_integrals.F:1092 #17 0x5624b7256eba in __mp2_integrals_MOD_mp2_ri_gpw_compute_in at /workspace/cp2k/src/mp2_integrals.F:619 #18 0x5624b71ecab8 in __mp2_gpw_MOD_mp2_gpw_main at /workspace/cp2k/src/mp2_gpw.F:430 #19 0x5624b6c33048 in __mp2_MOD_mp2_main at /workspace/cp2k/src/mp2.F:677 #20 0x5624b5fc3414 in __qs_energy_MOD_qs_energies at /workspace/cp2k/src/qs_energy.F:91 #21 0x5624b6a684e7 in __qs_force_MOD_qs_calc_energy_force at /workspace/cp2k/src/qs_force.F:117 #22 0x5624b65b4fb1 in __force_env_methods_MOD_force_env_calc_energy_force at /workspace/cp2k/src/force_env_methods.F:271 #23 0x5624b5983bac in cp2k_run at /workspace/cp2k/src/start/cp2k_runs.F:344 #24 0x5624b5985624 in __cp2k_runs_MOD_run_input at /workspace/cp2k/src/start/cp2k_runs.F:982 #25 0x5624b5971da0 in cp2k at /workspace/cp2k/src/start/cp2k.F:337 #26 0x5624b59423fe in main at /workspace/cp2k/src/start/cp2k.F:44 EXIT CODE: 134 MEANING: RUNTIME FAIL xxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxx xxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxx /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-03-06_20-31-19/QS/regtest-gw/G0W0_H2O_PBE0_ADMM.inp.out Exchange-correlation energy: -3.26179475045664 Hartree-Fock Exchange energy: -0.97785191016472 Total energy: -17.14662898327308 !-----------------------------------------------------------------------------! Mulliken Population Analysis # Atom Element Kind Atomic population Net charge 1 O 1 6.435562 -0.435562 2 H 2 0.782218 0.217782 3 H 2 0.782221 0.217779 # Total charge 8.000000 0.000000 !-----------------------------------------------------------------------------! !-----------------------------------------------------------------------------! Hirshfeld Charges #Atom Element Kind Ref Charge Population Net charge 1 O 1 6.000 7.110 -1.110 2 H 2 1.000 0.445 0.555 3 H 2 1.000 0.445 0.555 Total Charge 0.001 !-----------------------------------------------------------------------------! RI-RPA section -------------- Used number of processes per group: 1 Maximum allowed memory usage per MPI process: 200.00 MiB HFX_MEM_INFO| Est. max. program size before HFX [MiB]: 291 HFX_MEM_INFO| Number of cart. primitive ERI's calculated: 581718 HFX_MEM_INFO| Number of sph. ERI's calculated: 89381 HFX_MEM_INFO| Number of sph. ERI's stored in-core: 89381 HFX_MEM_INFO| Number of sph. ERI's stored on disk: 0 HFX_MEM_INFO| Number of sph. ERI's calculated on the fly: 0 HFX_MEM_INFO| Total memory consumption ERI's RAM [MiB]: 1 HFX_MEM_INFO| Whereof max-vals [MiB]: 1 HFX_MEM_INFO| Total compression factor ERI's RAM: 12.47 HFX_MEM_INFO| Total memory consumption ERI's disk [MiB]: 0 HFX_MEM_INFO| Total compression factor ERI's disk: 0.00 HFX_MEM_INFO| Size of density/Fock matrix [MiB]: 0 HFX_MEM_INFO| Size of buffers [MiB]: 0 HFX_MEM_INFO| Est. max. program size after HFX [MiB]: 427 RI_INFO| RI metric: COULOMB RI_INFO| Cholesky decomposition group size: 1 RI_INFO| Number of groups for auxiliary basis functions 1 RI_INFO| Number of auxiliary basis functions: 83 GENERAL_INFO| Number of basis functions: 23 GENERAL_INFO| Number of occupied orbitals: 4 GENERAL_INFO| Number of virtual orbitals: 19 RI_INFO| Total memory for (ia|K) integrals: 0.05 MiB RI_INFO| Total memory for G0W0-(nm|K) integrals: 0.20 MiB free(): invalid pointer Program received signal SIGABRT: Process abort signal. Backtrace for this error: #0 0x7f21f0edeea7 in ??? #1 0x7f21f0ede0dd in ??? #2 0x7f21f032c03f in ??? #3 0x7f21f032bfb7 in ??? #4 0x7f21f032d920 in ??? #5 0x7f21f0376966 in ??? #6 0x7f21f037d9d9 in ??? #7 0x7f21f0384f0b in ??? #8 0x555dd48b19a9 in __dbcsr_tensor_index_MOD_get_nd_indices_pgrid at /workspace/cp2k/exts/dbcsr/src/tensors/dbcsr_tensor_index.F:362 #9 0x555dd48e39f0 in __dbcsr_tensor_types_MOD_mp_environ_pgrid at /workspace/cp2k/exts/dbcsr/src/tensors/dbcsr_tensor_types.F:1336 #10 0x555dd48e39f0 in __dbcsr_tensor_types_MOD_dbcsr_t_create_new at /workspace/cp2k/exts/dbcsr/src/tensors/dbcsr_tensor_types.F:806 #11 0x555dd3acc6d8 in contract_b_l at /workspace/cp2k/src/mp2_integrals.F:1082 #12 0x555dd3adceba in __mp2_integrals_MOD_mp2_ri_gpw_compute_in at /workspace/cp2k/src/mp2_integrals.F:619 #13 0x555dd3a72ab8 in __mp2_gpw_MOD_mp2_gpw_main at /workspace/cp2k/src/mp2_gpw.F:430 #14 0x555dd34b9048 in __mp2_MOD_mp2_main at /workspace/cp2k/src/mp2.F:677 #15 0x555dd2849414 in __qs_energy_MOD_qs_energies at /workspace/cp2k/src/qs_energy.F:91 #16 0x555dd32ee4e7 in __qs_force_MOD_qs_calc_energy_force at /workspace/cp2k/src/qs_force.F:117 #17 0x555dd2e3afb1 in __force_env_methods_MOD_force_env_calc_energy_force at /workspace/cp2k/src/force_env_methods.F:271 #18 0x555dd2209bac in cp2k_run at /workspace/cp2k/src/start/cp2k_runs.F:344 #19 0x555dd220b624 in __cp2k_runs_MOD_run_input at /workspace/cp2k/src/start/cp2k_runs.F:982 #20 0x555dd21f7da0 in cp2k at /workspace/cp2k/src/start/cp2k.F:337 #21 0x555dd21c83fe in main at /workspace/cp2k/src/start/cp2k.F:44 EXIT CODE: 134 MEANING: RUNTIME FAIL xxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxx xxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxx /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-03-06_20-31-19/QS/regtest-gw/evGW_H2O_PBE.inp.out Total energy: -17.15486303060050 !-----------------------------------------------------------------------------! Mulliken Population Analysis # Atom Element Kind Atomic population Net charge 1 O 1 6.371146 -0.371146 2 H 2 0.814425 0.185575 3 H 2 0.814429 0.185571 # Total charge 8.000000 -0.000000 !-----------------------------------------------------------------------------! !-----------------------------------------------------------------------------! Hirshfeld Charges #Atom Element Kind Ref Charge Population Net charge 1 O 1 6.000 7.105 -1.105 2 H 2 1.000 0.447 0.553 3 H 2 1.000 0.447 0.553 Total Charge 0.001 !-----------------------------------------------------------------------------! RI-RPA section -------------- Used number of processes per group: 1 Maximum allowed memory usage per MPI process: 200.00 MiB HFX_MEM_INFO| Est. max. program size before HFX [MiB]: 141 HFX_MEM_INFO| Number of cart. primitive ERI's calculated: 581718 HFX_MEM_INFO| Number of sph. ERI's calculated: 89381 HFX_MEM_INFO| Number of sph. ERI's stored in-core: 89381 HFX_MEM_INFO| Number of sph. ERI's stored on disk: 0 HFX_MEM_INFO| Number of sph. ERI's calculated on the fly: 0 HFX_MEM_INFO| Total memory consumption ERI's RAM [MiB]: 1 HFX_MEM_INFO| Whereof max-vals [MiB]: 1 HFX_MEM_INFO| Total compression factor ERI's RAM: 12.47 HFX_MEM_INFO| Total memory consumption ERI's disk [MiB]: 0 HFX_MEM_INFO| Total compression factor ERI's disk: 0.00 HFX_MEM_INFO| Size of density/Fock matrix [MiB]: 0 HFX_MEM_INFO| Size of buffers [MiB]: 0 HFX_MEM_INFO| Est. max. program size after HFX [MiB]: 278 RI_INFO| RI metric: COULOMB RI_INFO| Cholesky decomposition group size: 1 RI_INFO| Number of groups for auxiliary basis functions 1 RI_INFO| Number of auxiliary basis functions: 83 GENERAL_INFO| Number of basis functions: 23 GENERAL_INFO| Number of occupied orbitals: 4 GENERAL_INFO| Number of virtual orbitals: 19 RI_INFO| Total memory for (ia|K) integrals: 0.05 MiB RI_INFO| Total memory for G0W0-(nm|K) integrals: 0.20 MiB malloc_consolidate(): invalid chunk size Program received signal SIGABRT: Process abort signal. Backtrace for this error: #0 0x7fc1ae7c6ea7 in ??? #1 0x7fc1ae7c60dd in ??? #2 0x7fc1adc1403f in ??? #3 0x7fc1adc13fb7 in ??? #4 0x7fc1adc15920 in ??? #5 0x7fc1adc5e966 in ??? #6 0x7fc1adc659d9 in ??? #7 0x7fc1adc65c7d in ??? #8 0x7fc1adc69967 in ??? #9 0x7fc1adc6c3cc in ??? #10 0x55fc5cc82e3e in reshape_mm_compatible at /workspace/cp2k/exts/dbcsr/src/tensors/dbcsr_tensor.F:1335 #11 0x55fc5cc92dc5 in dbcsr_t_contract_expert at /workspace/cp2k/exts/dbcsr/src/tensors/dbcsr_tensor.F:836 #12 0x55fc5cc9ab4d in __dbcsr_tensor_MOD_dbcsr_t_contract at /workspace/cp2k/exts/dbcsr/src/tensors/dbcsr_tensor.F:534 #13 0x55fc5bf02f3e in contract_b_l at /workspace/cp2k/src/mp2_integrals.F:1135 #14 0x55fc5bf12eba in __mp2_integrals_MOD_mp2_ri_gpw_compute_in at /workspace/cp2k/src/mp2_integrals.F:619 #15 0x55fc5bea8ab8 in __mp2_gpw_MOD_mp2_gpw_main at /workspace/cp2k/src/mp2_gpw.F:430 #16 0x55fc5b8ef048 in __mp2_MOD_mp2_main at /workspace/cp2k/src/mp2.F:677 #17 0x55fc5ac7f414 in __qs_energy_MOD_qs_energies at /workspace/cp2k/src/qs_energy.F:91 #18 0x55fc5b7244e7 in __qs_force_MOD_qs_calc_energy_force at /workspace/cp2k/src/qs_force.F:117 #19 0x55fc5b270fb1 in __force_env_methods_MOD_force_env_calc_energy_force at /workspace/cp2k/src/force_env_methods.F:271 #20 0x55fc5a63fbac in cp2k_run at /workspace/cp2k/src/start/cp2k_runs.F:344 #21 0x55fc5a641624 in __cp2k_runs_MOD_run_input at /workspace/cp2k/src/start/cp2k_runs.F:982 #22 0x55fc5a62dda0 in cp2k at /workspace/cp2k/src/start/cp2k.F:337 #23 0x55fc5a5fe3fe in main at /workspace/cp2k/src/start/cp2k.F:44 EXIT CODE: 134 MEANING: RUNTIME FAIL xxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxx xxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxx /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-03-06_20-31-19/QS/regtest-gw/evGW_H2O_PBE_Fermi_level_offset.inp.out Total energy: -17.16278070209253 !-----------------------------------------------------------------------------! Mulliken Population Analysis # Atom Element Kind Atomic population Net charge 1 O 1 6.395152 -0.395152 2 H 2 0.802424 0.197576 3 H 2 0.802424 0.197576 # Total charge 8.000000 0.000000 !-----------------------------------------------------------------------------! !-----------------------------------------------------------------------------! Hirshfeld Charges #Atom Element Kind Ref Charge Population Net charge 1 O 1 6.000 7.110 -1.110 2 H 2 1.000 0.444 0.556 3 H 2 1.000 0.444 0.556 Total Charge 0.001 !-----------------------------------------------------------------------------! *** WARNING in pw/ps_wavelet_methods.F:235 :: Density non-zero on the *** *** edges of the unit cell: wrong results in WAVELET solver *** RI-RPA section -------------- *** WARNING in pw/ps_wavelet_methods.F:235 :: Density non-zero on the *** *** edges of the unit cell: wrong results in WAVELET solver *** HFX_MEM_INFO| Est. max. program size before HFX [MiB]: 317 HFX_MEM_INFO| Number of cart. primitive ERI's calculated: 583935 HFX_MEM_INFO| Number of sph. ERI's calculated: 89381 HFX_MEM_INFO| Number of sph. ERI's stored in-core: 89381 HFX_MEM_INFO| Number of sph. ERI's stored on disk: 0 HFX_MEM_INFO| Number of sph. ERI's calculated on the fly: 0 HFX_MEM_INFO| Total memory consumption ERI's RAM [MiB]: 1 HFX_MEM_INFO| Whereof max-vals [MiB]: 1 HFX_MEM_INFO| Total compression factor ERI's RAM: 6.23 HFX_MEM_INFO| Total memory consumption ERI's disk [MiB]: 0 HFX_MEM_INFO| Total compression factor ERI's disk: 0.00 HFX_MEM_INFO| Size of density/Fock matrix [MiB]: 0 HFX_MEM_INFO| Size of buffers [MiB]: 0 HFX_MEM_INFO| Est. max. program size after HFX [MiB]: 446 RI_INFO| RI metric: IDENTITY RI_INFO| Number of auxiliary basis functions: 83 GENERAL_INFO| Number of basis functions: 23 GENERAL_INFO| Number of occupied orbitals: 4 GENERAL_INFO| Number of virtual orbitals: 19 malloc_consolidate(): invalid chunk size Program received signal SIGABRT: Process abort signal. Backtrace for this error: #0 0x7f8a6f498ea7 in ??? #1 0x7f8a6f4980dd in ??? #2 0x7f8a6e8e603f in ??? #3 0x7f8a6e8e5fb7 in ??? #4 0x7f8a6e8e7920 in ??? #5 0x7f8a6e930966 in ??? #6 0x7f8a6e9379d9 in ??? #7 0x7f8a6e937c7d in ??? #8 0x7f8a6e93b967 in ??? #9 0x7f8a6e93e3cc in ??? #10 0x55bc8a915269 in __dbcsr_tensor_split_MOD_dbcsr_t_split_blocks_generic at /workspace/cp2k/exts/dbcsr/src/tensors/dbcsr_tensor_split.F:194 #11 0x55bc8a91a9fa in __dbcsr_tensor_split_MOD_dbcsr_t_make_compatible_blocks at /workspace/cp2k/exts/dbcsr/src/tensors/dbcsr_tensor_split.F:597 #12 0x55bc8a91e8c4 in dbcsr_t_copy_expert at /workspace/cp2k/exts/dbcsr/src/tensors/dbcsr_tensor.F:207 #13 0x55bc8a943adc in __dbcsr_tensor_MOD_dbcsr_t_copy at /workspace/cp2k/exts/dbcsr/src/tensors/dbcsr_tensor.F:135 #14 0x55bc89bc3b88 in __mp2_integrals_MOD_mp2_ri_gpw_compute_in at /workspace/cp2k/src/mp2_integrals.F:905 #15 0x55bc89b50ab8 in __mp2_gpw_MOD_mp2_gpw_main at /workspace/cp2k/src/mp2_gpw.F:430 #16 0x55bc89597048 in __mp2_MOD_mp2_main at /workspace/cp2k/src/mp2.F:677 #17 0x55bc88927414 in __qs_energy_MOD_qs_energies at /workspace/cp2k/src/qs_energy.F:91 #18 0x55bc893cc4e7 in __qs_force_MOD_qs_calc_energy_force at /workspace/cp2k/src/qs_force.F:117 #19 0x55bc88f18fb1 in __force_env_methods_MOD_force_env_calc_energy_force at /workspace/cp2k/src/force_env_methods.F:271 #20 0x55bc882e7bac in cp2k_run at /workspace/cp2k/src/start/cp2k_runs.F:344 #21 0x55bc882e9624 in __cp2k_runs_MOD_run_input at /workspace/cp2k/src/start/cp2k_runs.F:982 #22 0x55bc882d5da0 in cp2k at /workspace/cp2k/src/start/cp2k.F:337 #23 0x55bc882a63fe in main at /workspace/cp2k/src/start/cp2k.F:44 EXIT CODE: 134 MEANING: RUNTIME FAIL xxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxx xxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxx /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-03-06_20-31-19/QS/regtest-gw/evGW_OH_PBE.inp.out Mulliken Population Analysis # Atom Element Kind Atomic population (alpha,beta) Net charge Spin moment 1 O 1 3.622103 2.599366 -0.221469 1.022737 2 H 2 0.377897 0.400634 0.221469 -0.022737 # Total charge and spin 4.000000 3.000000 0.000000 1.000000 !-----------------------------------------------------------------------------! !-----------------------------------------------------------------------------! Hirshfeld Charges #Atom Element Kind Ref Charge Population Spin moment Net charge 1 O 1 6.000 3.780 2.775 1.005 -0.554 2 H 2 1.000 0.220 0.225 -0.005 0.555 Total Charge 0.001 !-----------------------------------------------------------------------------! RI-RPA section -------------- Used number of processes per group: 1 Maximum allowed memory usage per MPI process: 200.00 MiB HFX_MEM_INFO| Est. max. program size before HFX [MiB]: 147 HFX_MEM_INFO| Number of cart. primitive ERI's calculated: 365615 HFX_MEM_INFO| Number of sph. ERI's calculated: 50246 HFX_MEM_INFO| Number of sph. ERI's stored in-core: 50246 HFX_MEM_INFO| Number of sph. ERI's stored on disk: 0 HFX_MEM_INFO| Number of sph. ERI's calculated on the fly: 0 HFX_MEM_INFO| Total memory consumption ERI's RAM [MiB]: 1 HFX_MEM_INFO| Whereof max-vals [MiB]: 1 HFX_MEM_INFO| Total compression factor ERI's RAM: 7.01 HFX_MEM_INFO| Total memory consumption ERI's disk [MiB]: 0 HFX_MEM_INFO| Total compression factor ERI's disk: 0.00 HFX_MEM_INFO| Size of density/Fock matrix [MiB]: 0 HFX_MEM_INFO| Size of buffers [MiB]: 0 HFX_MEM_INFO| Est. max. program size after HFX [MiB]: 286 RI_INFO| RI metric: COULOMB RI_INFO| Cholesky decomposition group size: 1 RI_INFO| Number of groups for auxiliary basis functions 1 RI_INFO| Number of auxiliary basis functions: 69 GENERAL_INFO| Number of basis functions: 18 GENERAL_INFO| Number of occupied orbitals: 4 GENERAL_INFO| Number of virtual orbitals: 14 RI_INFO| Total memory for (ia|K) integrals: 0.05 MiB RI_INFO| Total memory for G0W0-(nm|K) integrals: 0.13 MiB malloc_consolidate(): invalid chunk size Program received signal SIGABRT: Process abort signal. Backtrace for this error: #0 0x7fbd4101bea7 in ??? #1 0x7fbd4101b0dd in ??? #2 0x7fbd4046903f in ??? #3 0x7fbd40468fb7 in ??? #4 0x7fbd4046a920 in ??? #5 0x7fbd404b3966 in ??? #6 0x7fbd404ba9d9 in ??? #7 0x7fbd404bac7d in ??? #8 0x7fbd404be967 in ??? #9 0x7fbd404c13cc in ??? #10 0x557f3f5398b2 in __dbcsr_ptr_util_MOD_mem_alloc_d at /workspace/cp2k/exts/dbcsr/src/data/dbcsr_ptr_util.F:343 #11 0x557f3f5398b2 in __dbcsr_ptr_util_MOD_ensure_array_size_d at /workspace/cp2k/exts/dbcsr/src/data/dbcsr_ptr_util.F:264 #12 0x557f3f758e3c in __dbcsr_data_methods_MOD_dbcsr_data_ensure_size at /workspace/cp2k/exts/dbcsr/src/data/dbcsr_data_methods.F:351 #13 0x557f3f8082a7 in __dbcsr_block_access_MOD_dbcsr_reserve_blocks at /workspace/cp2k/exts/dbcsr/src/block/dbcsr_block_access.F:621 #14 0x557f3f7338a8 in __dbcsr_tas_base_MOD_dbcsr_tas_reserve_blocks_index at /workspace/cp2k/exts/dbcsr/src/tas/dbcsr_tas_base.F:760 #15 0x557f3f6d9315 in __dbcsr_tensor_block_MOD_dbcsr_t_reserve_blocks_index at /workspace/cp2k/exts/dbcsr/src/tensors/dbcsr_tensor_block.F:292 #16 0x557f3e8fd926 in contract_b_l at /workspace/cp2k/src/mp2_integrals.F:1092 #17 0x557f3e90deba in __mp2_integrals_MOD_mp2_ri_gpw_compute_in at /workspace/cp2k/src/mp2_integrals.F:619 #18 0x557f3e8a3ab8 in __mp2_gpw_MOD_mp2_gpw_main at /workspace/cp2k/src/mp2_gpw.F:430 #19 0x557f3e2ea048 in __mp2_MOD_mp2_main at /workspace/cp2k/src/mp2.F:677 #20 0x557f3d67a414 in __qs_energy_MOD_qs_energies at /workspace/cp2k/src/qs_energy.F:91 #21 0x557f3e11f4e7 in __qs_force_MOD_qs_calc_energy_force at /workspace/cp2k/src/qs_force.F:117 #22 0x557f3dc6bfb1 in __force_env_methods_MOD_force_env_calc_energy_force at /workspace/cp2k/src/force_env_methods.F:271 #23 0x557f3d03abac in cp2k_run at /workspace/cp2k/src/start/cp2k_runs.F:344 #24 0x557f3d03c624 in __cp2k_runs_MOD_run_input at /workspace/cp2k/src/start/cp2k_runs.F:982 #25 0x557f3d028da0 in cp2k at /workspace/cp2k/src/start/cp2k.F:337 #26 0x557f3cff93fe in main at /workspace/cp2k/src/start/cp2k.F:44 EXIT CODE: 134 MEANING: RUNTIME FAIL xxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxx xxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxx /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-03-06_20-31-19/QS/regtest-gw/evGW_H2O_PBE_RI_HFX.inp.out Total charge density g-space grids: 0.0011594072 Overlap energy of the core charge distribution: 0.00000006273741 Self energy of the core charge distribution: -44.34715499673765 Core Hamiltonian energy: 12.93065014292529 Hartree energy: 18.51231948702383 Exchange-correlation energy: -4.25067772654937 Total energy: -17.15486303060050 !-----------------------------------------------------------------------------! Mulliken Population Analysis # Atom Element Kind Atomic population Net charge 1 O 1 6.371146 -0.371146 2 H 2 0.814425 0.185575 3 H 2 0.814429 0.185571 # Total charge 8.000000 0.000000 !-----------------------------------------------------------------------------! !-----------------------------------------------------------------------------! Hirshfeld Charges #Atom Element Kind Ref Charge Population Net charge 1 O 1 6.000 7.105 -1.105 2 H 2 1.000 0.447 0.553 3 H 2 1.000 0.447 0.553 Total Charge 0.001 !-----------------------------------------------------------------------------! RI-RPA section -------------- Used number of processes per group: 1 Maximum allowed memory usage per MPI process: 200.00 MiB RI_INFO| RI metric: COULOMB RI_INFO| Cholesky decomposition group size: 1 RI_INFO| Number of groups for auxiliary basis functions 1 RI_INFO| Number of auxiliary basis functions: 83 GENERAL_INFO| Number of basis functions: 23 GENERAL_INFO| Number of occupied orbitals: 4 GENERAL_INFO| Number of virtual orbitals: 19 RI_INFO| Total memory for (ia|K) integrals: 0.05 MiB RI_INFO| Total memory for G0W0-(nm|K) integrals: 0.20 MiB corrupted double-linked list Program received signal SIGABRT: Process abort signal. Backtrace for this error: #0 0x7f31fbd3cea7 in ??? #1 0x7f31fbd3c0dd in ??? #2 0x7f31fb18a03f in ??? #3 0x7f31fb189fb7 in ??? #4 0x7f31fb18b920 in ??? #5 0x7f31fb1d4966 in ??? #6 0x7f31fb1db9d9 in ??? #7 0x7f31fb1e0238 in ??? #8 0x7f31fb1e23cc in ??? #9 0x560d0cf64296 in __dbcsr_allocate_wrap_MOD_allocate_1d_i at /workspace/cp2k/exts/dbcsr/src/tensors/dbcsr_allocate_wrap.F:76 #10 0x560d0cf5bd35 in __dbcsr_tensor_index_MOD_create_nd_to_2d_mapping at /workspace/cp2k/exts/dbcsr/src/tensors/dbcsr_tensor_index.F:95 #11 0x560d0cf98750 in __dbcsr_tensor_types_MOD_dbcsr_t_pgrid_create_expert at /workspace/cp2k/exts/dbcsr/src/tensors/dbcsr_tensor_types.F:1216 #12 0x560d0cf9cf35 in __dbcsr_tensor_types_MOD_dbcsr_t_nd_mp_comm at /workspace/cp2k/exts/dbcsr/src/tensors/dbcsr_tensor_types.F:452 #13 0x560d0ceecda4 in dbcsr_t_remap at /workspace/cp2k/exts/dbcsr/src/tensors/dbcsr_tensor.F:1648 #14 0x560d0cef6e52 in reshape_mm_compatible at /workspace/cp2k/exts/dbcsr/src/tensors/dbcsr_tensor.F:1353 #15 0x560d0cf04dc5 in dbcsr_t_contract_expert at /workspace/cp2k/exts/dbcsr/src/tensors/dbcsr_tensor.F:836 #16 0x560d0cf0cb4d in __dbcsr_tensor_MOD_dbcsr_t_contract at /workspace/cp2k/exts/dbcsr/src/tensors/dbcsr_tensor.F:534 #17 0x560d0c174f3e in contract_b_l at /workspace/cp2k/src/mp2_integrals.F:1135 #18 0x560d0c184eba in __mp2_integrals_MOD_mp2_ri_gpw_compute_in at /workspace/cp2k/src/mp2_integrals.F:619 #19 0x560d0c11aab8 in __mp2_gpw_MOD_mp2_gpw_main at /workspace/cp2k/src/mp2_gpw.F:430 #20 0x560d0bb61048 in __mp2_MOD_mp2_main at /workspace/cp2k/src/mp2.F:677 #21 0x560d0aef1414 in __qs_energy_MOD_qs_energies at /workspace/cp2k/src/qs_energy.F:91 #22 0x560d0b9964e7 in __qs_force_MOD_qs_calc_energy_force at /workspace/cp2k/src/qs_force.F:117 #23 0x560d0b4e2fb1 in __force_env_methods_MOD_force_env_calc_energy_force at /workspace/cp2k/src/force_env_methods.F:271 #24 0x560d0a8b1bac in cp2k_run at /workspace/cp2k/src/start/cp2k_runs.F:344 #25 0x560d0a8b3624 in __cp2k_runs_MOD_run_input at /workspace/cp2k/src/start/cp2k_runs.F:982 #26 0x560d0a89fda0 in cp2k at /workspace/cp2k/src/start/cp2k.F:337 #27 0x560d0a8703fe in main at /workspace/cp2k/src/start/cp2k.F:44 EXIT CODE: 134 MEANING: RUNTIME FAIL xxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxx xxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxx /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-03-06_20-31-19/QS/regtest-gw/G0W0_H2O_PBE_periodic.inp.out !-----------------------------------------------------------------------------! Hirshfeld Charges #Atom Element Kind Ref Charge Population Net charge 1 O 1 6.000 7.107 -1.107 2 H 2 1.000 0.446 0.554 3 H 2 1.000 0.447 0.553 Total Charge 0.000 !-----------------------------------------------------------------------------! *** WARNING in pw/ps_wavelet_methods.F:235 :: Density non-zero on the *** *** edges of the unit cell: wrong results in WAVELET solver *** RI-RPA section -------------- Used number of processes per group: 1 Maximum allowed memory usage per MPI process: 200.00 MiB *** WARNING in pw/ps_wavelet_methods.F:235 :: Density non-zero on the *** *** edges of the unit cell: wrong results in WAVELET solver *** HFX_MEM_INFO| Est. max. program size before HFX [MiB]: 127 HFX_MEM_INFO| Number of cart. primitive ERI's calculated: 2579094 HFX_MEM_INFO| Number of sph. ERI's calculated: 733349 HFX_MEM_INFO| Number of sph. ERI's stored in-core: 733349 HFX_MEM_INFO| Number of sph. ERI's stored on disk: 0 HFX_MEM_INFO| Number of sph. ERI's calculated on the fly: 0 HFX_MEM_INFO| Total memory consumption ERI's RAM [MiB]: 2 HFX_MEM_INFO| Whereof max-vals [MiB]: 1 HFX_MEM_INFO| Total compression factor ERI's RAM: 3.98 HFX_MEM_INFO| Total memory consumption ERI's disk [MiB]: 0 HFX_MEM_INFO| Total compression factor ERI's disk: 0.00 HFX_MEM_INFO| Size of density/Fock matrix [MiB]: 0 HFX_MEM_INFO| Size of buffers [MiB]: 0 HFX_MEM_INFO| Est. max. program size after HFX [MiB]: 270 RI_INFO| RI metric: COULOMB RI_INFO| Cholesky decomposition group size: 1 RI_INFO| Number of groups for auxiliary basis functions 1 RI_INFO| Number of auxiliary basis functions: 83 GENERAL_INFO| Number of basis functions: 41 GENERAL_INFO| Number of occupied orbitals: 4 GENERAL_INFO| Number of virtual orbitals: 37 RI_INFO| Total memory for (ia|K) integrals: 0.09 MiB RI_INFO| Total memory for G0W0-(nm|K) integrals: 0.36 MiB malloc_consolidate(): invalid chunk size Program received signal SIGABRT: Process abort signal. Backtrace for this error: #0 0x7f8f47ae1ea7 in ??? #1 0x7f8f47ae10dd in ??? #2 0x7f8f46f2f03f in ??? #3 0x7f8f46f2efb7 in ??? #4 0x7f8f46f30920 in ??? #5 0x7f8f46f79966 in ??? #6 0x7f8f46f809d9 in ??? #7 0x7f8f46f80c7d in ??? #8 0x7f8f46f84967 in ??? #9 0x7f8f46f873cc in ??? #10 0x559f8732c8b2 in __dbcsr_ptr_util_MOD_mem_alloc_d at /workspace/cp2k/exts/dbcsr/src/data/dbcsr_ptr_util.F:343 #11 0x559f8732c8b2 in __dbcsr_ptr_util_MOD_ensure_array_size_d at /workspace/cp2k/exts/dbcsr/src/data/dbcsr_ptr_util.F:264 #12 0x559f8754be3c in __dbcsr_data_methods_MOD_dbcsr_data_ensure_size at /workspace/cp2k/exts/dbcsr/src/data/dbcsr_data_methods.F:351 #13 0x559f875fb2a7 in __dbcsr_block_access_MOD_dbcsr_reserve_blocks at /workspace/cp2k/exts/dbcsr/src/block/dbcsr_block_access.F:621 #14 0x559f875268a8 in __dbcsr_tas_base_MOD_dbcsr_tas_reserve_blocks_index at /workspace/cp2k/exts/dbcsr/src/tas/dbcsr_tas_base.F:760 #15 0x559f874cc315 in __dbcsr_tensor_block_MOD_dbcsr_t_reserve_blocks_index at /workspace/cp2k/exts/dbcsr/src/tensors/dbcsr_tensor_block.F:292 #16 0x559f866f0926 in contract_b_l at /workspace/cp2k/src/mp2_integrals.F:1092 #17 0x559f86700eba in __mp2_integrals_MOD_mp2_ri_gpw_compute_in at /workspace/cp2k/src/mp2_integrals.F:619 #18 0x559f86696ab8 in __mp2_gpw_MOD_mp2_gpw_main at /workspace/cp2k/src/mp2_gpw.F:430 #19 0x559f860dd048 in __mp2_MOD_mp2_main at /workspace/cp2k/src/mp2.F:677 #20 0x559f8546d414 in __qs_energy_MOD_qs_energies at /workspace/cp2k/src/qs_energy.F:91 #21 0x559f85f124e7 in __qs_force_MOD_qs_calc_energy_force at /workspace/cp2k/src/qs_force.F:117 #22 0x559f85a5efb1 in __force_env_methods_MOD_force_env_calc_energy_force at /workspace/cp2k/src/force_env_methods.F:271 #23 0x559f84e2dbac in cp2k_run at /workspace/cp2k/src/start/cp2k_runs.F:344 #24 0x559f84e2f624 in __cp2k_runs_MOD_run_input at /workspace/cp2k/src/start/cp2k_runs.F:982 #25 0x559f84e1bda0 in cp2k at /workspace/cp2k/src/start/cp2k.F:337 #26 0x559f84dec3fe in main at /workspace/cp2k/src/start/cp2k.F:44 EXIT CODE: 134 MEANING: RUNTIME FAIL xxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxx xxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxx /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-03-06_20-31-19/QS/regtest-gw/G0W0_H2O_PBE_pade.inp.out Total energy: -17.15486303060050 !-----------------------------------------------------------------------------! Mulliken Population Analysis # Atom Element Kind Atomic population Net charge 1 O 1 6.371146 -0.371146 2 H 2 0.814425 0.185575 3 H 2 0.814429 0.185571 # Total charge 8.000000 0.000000 !-----------------------------------------------------------------------------! !-----------------------------------------------------------------------------! Hirshfeld Charges #Atom Element Kind Ref Charge Population Net charge 1 O 1 6.000 7.105 -1.105 2 H 2 1.000 0.447 0.553 3 H 2 1.000 0.447 0.553 Total Charge 0.001 !-----------------------------------------------------------------------------! RI-RPA section -------------- Used number of processes per group: 1 Maximum allowed memory usage per MPI process: 200.00 MiB HFX_MEM_INFO| Est. max. program size before HFX [MiB]: 140 HFX_MEM_INFO| Number of cart. primitive ERI's calculated: 581718 HFX_MEM_INFO| Number of sph. ERI's calculated: 89381 HFX_MEM_INFO| Number of sph. ERI's stored in-core: 89381 HFX_MEM_INFO| Number of sph. ERI's stored on disk: 0 HFX_MEM_INFO| Number of sph. ERI's calculated on the fly: 0 HFX_MEM_INFO| Total memory consumption ERI's RAM [MiB]: 1 HFX_MEM_INFO| Whereof max-vals [MiB]: 1 HFX_MEM_INFO| Total compression factor ERI's RAM: 12.47 HFX_MEM_INFO| Total memory consumption ERI's disk [MiB]: 0 HFX_MEM_INFO| Total compression factor ERI's disk: 0.00 HFX_MEM_INFO| Size of density/Fock matrix [MiB]: 0 HFX_MEM_INFO| Size of buffers [MiB]: 0 HFX_MEM_INFO| Est. max. program size after HFX [MiB]: 277 RI_INFO| RI metric: COULOMB RI_INFO| Cholesky decomposition group size: 1 RI_INFO| Number of groups for auxiliary basis functions 1 RI_INFO| Number of auxiliary basis functions: 83 GENERAL_INFO| Number of basis functions: 23 GENERAL_INFO| Number of occupied orbitals: 4 GENERAL_INFO| Number of virtual orbitals: 19 RI_INFO| Total memory for (ia|K) integrals: 0.05 MiB RI_INFO| Total memory for G0W0-(nm|K) integrals: 0.20 MiB Program received signal SIGSEGV: Segmentation fault - invalid memory reference. Backtrace for this error: #0 0x7f8dd8879ea7 in ??? #1 0x7f8dd88790dd in ??? #2 0x7f8dd7cc703f in ??? #3 0x7f8dd7d18a0c in ??? #4 0x7f8dd7d1c967 in ??? #5 0x7f8dd7d1f3cc in ??? #6 0x5615f08568b2 in __dbcsr_ptr_util_MOD_mem_alloc_d at /workspace/cp2k/exts/dbcsr/src/data/dbcsr_ptr_util.F:343 #7 0x5615f08568b2 in __dbcsr_ptr_util_MOD_ensure_array_size_d at /workspace/cp2k/exts/dbcsr/src/data/dbcsr_ptr_util.F:264 #8 0x5615f0a75e3c in __dbcsr_data_methods_MOD_dbcsr_data_ensure_size at /workspace/cp2k/exts/dbcsr/src/data/dbcsr_data_methods.F:351 #9 0x5615f0b252a7 in __dbcsr_block_access_MOD_dbcsr_reserve_blocks at /workspace/cp2k/exts/dbcsr/src/block/dbcsr_block_access.F:621 #10 0x5615f0a508a8 in __dbcsr_tas_base_MOD_dbcsr_tas_reserve_blocks_index at /workspace/cp2k/exts/dbcsr/src/tas/dbcsr_tas_base.F:760 #11 0x5615f09f6315 in __dbcsr_tensor_block_MOD_dbcsr_t_reserve_blocks_index at /workspace/cp2k/exts/dbcsr/src/tensors/dbcsr_tensor_block.F:292 #12 0x5615efc1a926 in contract_b_l at /workspace/cp2k/src/mp2_integrals.F:1092 #13 0x5615efc2aeba in __mp2_integrals_MOD_mp2_ri_gpw_compute_in at /workspace/cp2k/src/mp2_integrals.F:619 #14 0x5615efbc0ab8 in __mp2_gpw_MOD_mp2_gpw_main at /workspace/cp2k/src/mp2_gpw.F:430 #15 0x5615ef607048 in __mp2_MOD_mp2_main at /workspace/cp2k/src/mp2.F:677 #16 0x5615ee997414 in __qs_energy_MOD_qs_energies at /workspace/cp2k/src/qs_energy.F:91 #17 0x5615ef43c4e7 in __qs_force_MOD_qs_calc_energy_force at /workspace/cp2k/src/qs_force.F:117 #18 0x5615eef88fb1 in __force_env_methods_MOD_force_env_calc_energy_force at /workspace/cp2k/src/force_env_methods.F:271 #19 0x5615ee357bac in cp2k_run at /workspace/cp2k/src/start/cp2k_runs.F:344 #20 0x5615ee359624 in __cp2k_runs_MOD_run_input at /workspace/cp2k/src/start/cp2k_runs.F:982 #21 0x5615ee345da0 in cp2k at /workspace/cp2k/src/start/cp2k.F:337 #22 0x5615ee3163fe in main at /workspace/cp2k/src/start/cp2k.F:44 EXIT CODE: 139 MEANING: RUNTIME FAIL xxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxx xxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxx /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-03-06_20-31-19/QS/regtest-gw/evGW_OH_PBE_svd.inp.out 1 O 1 3.622103 2.599366 -0.221469 1.022737 2 H 2 0.377897 0.400634 0.221469 -0.022737 # Total charge and spin 4.000000 3.000000 -0.000000 1.000000 !-----------------------------------------------------------------------------! !-----------------------------------------------------------------------------! Hirshfeld Charges #Atom Element Kind Ref Charge Population Spin moment Net charge 1 O 1 6.000 3.780 2.775 1.005 -0.554 2 H 2 1.000 0.220 0.225 -0.005 0.555 Total Charge 0.001 !-----------------------------------------------------------------------------! RI-RPA section -------------- Used number of processes per group: 1 Maximum allowed memory usage per MPI process: 200.00 MiB HFX_MEM_INFO| Est. max. program size before HFX [MiB]: 147 HFX_MEM_INFO| Number of cart. primitive ERI's calculated: 365615 HFX_MEM_INFO| Number of sph. ERI's calculated: 50246 HFX_MEM_INFO| Number of sph. ERI's stored in-core: 50246 HFX_MEM_INFO| Number of sph. ERI's stored on disk: 0 HFX_MEM_INFO| Number of sph. ERI's calculated on the fly: 0 HFX_MEM_INFO| Total memory consumption ERI's RAM [MiB]: 1 HFX_MEM_INFO| Whereof max-vals [MiB]: 1 HFX_MEM_INFO| Total compression factor ERI's RAM: 7.01 HFX_MEM_INFO| Total memory consumption ERI's disk [MiB]: 0 HFX_MEM_INFO| Total compression factor ERI's disk: 0.00 HFX_MEM_INFO| Size of density/Fock matrix [MiB]: 0 HFX_MEM_INFO| Size of buffers [MiB]: 0 HFX_MEM_INFO| Est. max. program size after HFX [MiB]: 284 RI_INFO| RI metric: COULOMB RI_INFO| Cholesky decomposition group size: 1 RI_INFO| Number of groups for auxiliary basis functions 1 RI_INFO| Condition number of the (P|Q): 9.44761E+03 RI_INFO| Number of neglected Eigenvalues of (P|Q) smaller than 1.0E-02: 2 RI_INFO| Number of auxiliary basis functions: 69 GENERAL_INFO| Number of basis functions: 18 GENERAL_INFO| Number of occupied orbitals: 4 GENERAL_INFO| Number of virtual orbitals: 14 RI_INFO| Reduced auxiliary basis set size: 67 RI_INFO| Total memory for (ia|K) integrals: 0.05 MiB RI_INFO| Total memory for G0W0-(nm|K) integrals: 0.13 MiB malloc_consolidate(): invalid chunk size Program received signal SIGABRT: Process abort signal. Backtrace for this error: #0 0x7ff7b204dea7 in ??? #1 0x7ff7b204d0dd in ??? #2 0x7ff7b149b03f in ??? #3 0x7ff7b149afb7 in ??? #4 0x7ff7b149c920 in ??? #5 0x7ff7b14e5966 in ??? #6 0x7ff7b14ec9d9 in ??? #7 0x7ff7b14ecc7d in ??? #8 0x7ff7b14f0967 in ??? #9 0x7ff7b14f33cc in ??? #10 0x5596d52528b2 in __dbcsr_ptr_util_MOD_mem_alloc_d at /workspace/cp2k/exts/dbcsr/src/data/dbcsr_ptr_util.F:343 #11 0x5596d52528b2 in __dbcsr_ptr_util_MOD_ensure_array_size_d at /workspace/cp2k/exts/dbcsr/src/data/dbcsr_ptr_util.F:264 #12 0x5596d5471e3c in __dbcsr_data_methods_MOD_dbcsr_data_ensure_size at /workspace/cp2k/exts/dbcsr/src/data/dbcsr_data_methods.F:351 #13 0x5596d55212a7 in __dbcsr_block_access_MOD_dbcsr_reserve_blocks at /workspace/cp2k/exts/dbcsr/src/block/dbcsr_block_access.F:621 #14 0x5596d544c8a8 in __dbcsr_tas_base_MOD_dbcsr_tas_reserve_blocks_index at /workspace/cp2k/exts/dbcsr/src/tas/dbcsr_tas_base.F:760 #15 0x5596d53f2315 in __dbcsr_tensor_block_MOD_dbcsr_t_reserve_blocks_index at /workspace/cp2k/exts/dbcsr/src/tensors/dbcsr_tensor_block.F:292 #16 0x5596d4616926 in contract_b_l at /workspace/cp2k/src/mp2_integrals.F:1092 #17 0x5596d4626eba in __mp2_integrals_MOD_mp2_ri_gpw_compute_in at /workspace/cp2k/src/mp2_integrals.F:619 #18 0x5596d45bcab8 in __mp2_gpw_MOD_mp2_gpw_main at /workspace/cp2k/src/mp2_gpw.F:430 #19 0x5596d4003048 in __mp2_MOD_mp2_main at /workspace/cp2k/src/mp2.F:677 #20 0x5596d3393414 in __qs_energy_MOD_qs_energies at /workspace/cp2k/src/qs_energy.F:91 #21 0x5596d3e384e7 in __qs_force_MOD_qs_calc_energy_force at /workspace/cp2k/src/qs_force.F:117 #22 0x5596d3984fb1 in __force_env_methods_MOD_force_env_calc_energy_force at /workspace/cp2k/src/force_env_methods.F:271 #23 0x5596d2d53bac in cp2k_run at /workspace/cp2k/src/start/cp2k_runs.F:344 #24 0x5596d2d55624 in __cp2k_runs_MOD_run_input at /workspace/cp2k/src/start/cp2k_runs.F:982 #25 0x5596d2d41da0 in cp2k at /workspace/cp2k/src/start/cp2k.F:337 #26 0x5596d2d123fe in main at /workspace/cp2k/src/start/cp2k.F:44 EXIT CODE: 134 MEANING: RUNTIME FAIL xxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxx xxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxx /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-03-06_20-31-19/QS/regtest-gw/evGW_H2O_PBE_RI_HFX_svd.inp.out *** SCF run converged in 12 steps *** Electronic density on regular grids: -7.9994949707 0.0005050293 Core density on regular grids: 8.0006543778 0.0006543778 Total charge density on r-space grids: 0.0011594072 Total charge density g-space grids: 0.0011594072 Overlap energy of the core charge distribution: 0.00000006273741 Self energy of the core charge distribution: -44.34715499673765 Core Hamiltonian energy: 12.93065014292529 Hartree energy: 18.51231948702383 Exchange-correlation energy: -4.25067772654937 Total energy: -17.15486303060050 !-----------------------------------------------------------------------------! Mulliken Population Analysis # Atom Element Kind Atomic population Net charge 1 O 1 6.371146 -0.371146 2 H 2 0.814425 0.185575 3 H 2 0.814429 0.185571 # Total charge 8.000000 -0.000000 !-----------------------------------------------------------------------------! !-----------------------------------------------------------------------------! Hirshfeld Charges #Atom Element Kind Ref Charge Population Net charge 1 O 1 6.000 7.105 -1.105 2 H 2 1.000 0.447 0.553 3 H 2 1.000 0.447 0.553 Total Charge 0.001 !-----------------------------------------------------------------------------! RI-RPA section -------------- Used number of processes per group: 1 Maximum allowed memory usage per MPI process: 200.00 MiB RI_INFO| RI metric: COULOMB RI_INFO| Cholesky decomposition group size: 1 RI_INFO| Number of groups for auxiliary basis functions 1 RI_INFO| Condition number of the (P|Q): 1.27259E+04 RI_INFO| Number of neglected Eigenvalues of (P|Q) smaller than 1.0E-02: 3 RI_INFO| Number of auxiliary basis functions: 83 GENERAL_INFO| Number of basis functions: 23 GENERAL_INFO| Number of occupied orbitals: 4 GENERAL_INFO| Number of virtual orbitals: 19 RI_INFO| Reduced auxiliary basis set size: 80 RI_INFO| Total memory for (ia|K) integrals: 0.05 MiB RI_INFO| Total memory for G0W0-(nm|K) integrals: 0.20 MiB malloc_consolidate(): invalid chunk size Program received signal SIGABRT: Process abort signal. Backtrace for this error: #0 0x7fef4d31cea7 in ??? #1 0x7fef4d31c0dd in ??? #2 0x7fef4c76a03f in ??? #3 0x7fef4c769fb7 in ??? #4 0x7fef4c76b920 in ??? #5 0x7fef4c7b4966 in ??? #6 0x7fef4c7bb9d9 in ??? #7 0x7fef4c7bbc7d in ??? #8 0x7fef4c7bf967 in ??? #9 0x7fef4c7c23cc in ??? #10 0x5586831f6590 in reshape_mm_compatible at /workspace/cp2k/exts/dbcsr/src/tensors/dbcsr_tensor.F:1291 #11 0x558683205936 in dbcsr_t_contract_expert at /workspace/cp2k/exts/dbcsr/src/tensors/dbcsr_tensor.F:803 #12 0x55868320cb4d in __dbcsr_tensor_MOD_dbcsr_t_contract at /workspace/cp2k/exts/dbcsr/src/tensors/dbcsr_tensor.F:534 #13 0x558682474f3e in contract_b_l at /workspace/cp2k/src/mp2_integrals.F:1135 #14 0x558682484eba in __mp2_integrals_MOD_mp2_ri_gpw_compute_in at /workspace/cp2k/src/mp2_integrals.F:619 #15 0x55868241aab8 in __mp2_gpw_MOD_mp2_gpw_main at /workspace/cp2k/src/mp2_gpw.F:430 #16 0x558681e61048 in __mp2_MOD_mp2_main at /workspace/cp2k/src/mp2.F:677 #17 0x5586811f1414 in __qs_energy_MOD_qs_energies at /workspace/cp2k/src/qs_energy.F:91 #18 0x558681c964e7 in __qs_force_MOD_qs_calc_energy_force at /workspace/cp2k/src/qs_force.F:117 #19 0x5586817e2fb1 in __force_env_methods_MOD_force_env_calc_energy_force at /workspace/cp2k/src/force_env_methods.F:271 #20 0x558680bb1bac in cp2k_run at /workspace/cp2k/src/start/cp2k_runs.F:344 #21 0x558680bb3624 in __cp2k_runs_MOD_run_input at /workspace/cp2k/src/start/cp2k_runs.F:982 #22 0x558680b9fda0 in cp2k at /workspace/cp2k/src/start/cp2k.F:337 #23 0x558680b703fe in main at /workspace/cp2k/src/start/cp2k.F:44 EXIT CODE: 134 MEANING: RUNTIME FAIL xxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxx xxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxx /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-03-06_20-31-19/QS/regtest-gw/scGW0_H2O_PBE.inp.out # Atom Element Kind Atomic population Net charge 1 O 1 6.371146 -0.371146 2 H 2 0.814425 0.185575 3 H 2 0.814429 0.185571 # Total charge 8.000000 0.000000 !-----------------------------------------------------------------------------! !-----------------------------------------------------------------------------! Hirshfeld Charges #Atom Element Kind Ref Charge Population Net charge 1 O 1 6.000 7.105 -1.105 2 H 2 1.000 0.447 0.553 3 H 2 1.000 0.447 0.553 Total Charge 0.001 !-----------------------------------------------------------------------------! RI-RPA section -------------- Used number of processes per group: 1 Maximum allowed memory usage per MPI process: 200.00 MiB HFX_MEM_INFO| Est. max. program size before HFX [MiB]: 140 HFX_MEM_INFO| Number of cart. primitive ERI's calculated: 581718 HFX_MEM_INFO| Number of sph. ERI's calculated: 89381 HFX_MEM_INFO| Number of sph. ERI's stored in-core: 89381 HFX_MEM_INFO| Number of sph. ERI's stored on disk: 0 HFX_MEM_INFO| Number of sph. ERI's calculated on the fly: 0 HFX_MEM_INFO| Total memory consumption ERI's RAM [MiB]: 1 HFX_MEM_INFO| Whereof max-vals [MiB]: 1 HFX_MEM_INFO| Total compression factor ERI's RAM: 12.47 HFX_MEM_INFO| Total memory consumption ERI's disk [MiB]: 0 HFX_MEM_INFO| Total compression factor ERI's disk: 0.00 HFX_MEM_INFO| Size of density/Fock matrix [MiB]: 0 HFX_MEM_INFO| Size of buffers [MiB]: 0 HFX_MEM_INFO| Est. max. program size after HFX [MiB]: 278 RI_INFO| RI metric: COULOMB RI_INFO| Cholesky decomposition group size: 1 RI_INFO| Number of groups for auxiliary basis functions 1 RI_INFO| Number of auxiliary basis functions: 83 GENERAL_INFO| Number of basis functions: 23 GENERAL_INFO| Number of occupied orbitals: 4 GENERAL_INFO| Number of virtual orbitals: 19 RI_INFO| Total memory for (ia|K) integrals: 0.05 MiB RI_INFO| Total memory for G0W0-(nm|K) integrals: 0.20 MiB malloc_consolidate(): invalid chunk size Program received signal SIGABRT: Process abort signal. Backtrace for this error: #0 0x7f062704aea7 in ??? #1 0x7f062704a0dd in ??? #2 0x7f062649803f in ??? #3 0x7f0626497fb7 in ??? #4 0x7f0626499920 in ??? #5 0x7f06264e2966 in ??? #6 0x7f06264e99d9 in ??? #7 0x7f06264e9c7d in ??? #8 0x7f06264ed967 in ??? #9 0x7f06264f03cc in ??? #10 0x560d4a3038b2 in __dbcsr_ptr_util_MOD_mem_alloc_d at /workspace/cp2k/exts/dbcsr/src/data/dbcsr_ptr_util.F:343 #11 0x560d4a3038b2 in __dbcsr_ptr_util_MOD_ensure_array_size_d at /workspace/cp2k/exts/dbcsr/src/data/dbcsr_ptr_util.F:264 #12 0x560d4a522e3c in __dbcsr_data_methods_MOD_dbcsr_data_ensure_size at /workspace/cp2k/exts/dbcsr/src/data/dbcsr_data_methods.F:351 #13 0x560d4a5d22a7 in __dbcsr_block_access_MOD_dbcsr_reserve_blocks at /workspace/cp2k/exts/dbcsr/src/block/dbcsr_block_access.F:621 #14 0x560d4a4fd8a8 in __dbcsr_tas_base_MOD_dbcsr_tas_reserve_blocks_index at /workspace/cp2k/exts/dbcsr/src/tas/dbcsr_tas_base.F:760 #15 0x560d4a4a3315 in __dbcsr_tensor_block_MOD_dbcsr_t_reserve_blocks_index at /workspace/cp2k/exts/dbcsr/src/tensors/dbcsr_tensor_block.F:292 #16 0x560d496c7926 in contract_b_l at /workspace/cp2k/src/mp2_integrals.F:1092 #17 0x560d496d7eba in __mp2_integrals_MOD_mp2_ri_gpw_compute_in at /workspace/cp2k/src/mp2_integrals.F:619 #18 0x560d4966dab8 in __mp2_gpw_MOD_mp2_gpw_main at /workspace/cp2k/src/mp2_gpw.F:430 #19 0x560d490b4048 in __mp2_MOD_mp2_main at /workspace/cp2k/src/mp2.F:677 #20 0x560d48444414 in __qs_energy_MOD_qs_energies at /workspace/cp2k/src/qs_energy.F:91 #21 0x560d48ee94e7 in __qs_force_MOD_qs_calc_energy_force at /workspace/cp2k/src/qs_force.F:117 #22 0x560d48a35fb1 in __force_env_methods_MOD_force_env_calc_energy_force at /workspace/cp2k/src/force_env_methods.F:271 #23 0x560d47e04bac in cp2k_run at /workspace/cp2k/src/start/cp2k_runs.F:344 #24 0x560d47e06624 in __cp2k_runs_MOD_run_input at /workspace/cp2k/src/start/cp2k_runs.F:982 #25 0x560d47df2da0 in cp2k at /workspace/cp2k/src/start/cp2k.F:337 #26 0x560d47dc33fe in main at /workspace/cp2k/src/start/cp2k.F:44 EXIT CODE: 134 MEANING: RUNTIME FAIL xxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxx xxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxx /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-03-06_20-31-19/QS/regtest-gw-ic-model/IC_no_wf_update.inp.out Core density on regular grids: 10.0009389152 0.0009389152 Total charge density on r-space grids: 0.0009308178 Total charge density g-space grids: 0.0009308178 Overlap energy of the core charge distribution: 0.00001666340216 Self energy of the core charge distribution: -29.49096377126920 Core Hamiltonian energy: 9.20102666049381 Hartree energy: 11.96220592875401 Exchange-correlation energy: -4.09545810238747 Total energy: -12.42317262100670 outer SCF iter = 1 RMS gradient = 0.79E-05 energy = -12.4231726210 outer SCF loop converged in 1 iterations or 37 steps !-----------------------------------------------------------------------------! Mulliken Population Analysis # Atom Element Kind Atomic population Net charge 1 H 1 0.664065 0.335935 2 C 2 4.333540 -0.333540 3 C 2 4.333537 -0.333537 4 H 1 0.664086 0.335914 5 H 3 -0.001179 0.001179 6 C 4 0.003561 -0.003561 7 C 4 0.003566 -0.003566 8 H 3 -0.001177 0.001177 # Total charge 10.000000 0.000000 !-----------------------------------------------------------------------------! !-----------------------------------------------------------------------------! Hirshfeld Charges #Atom Element Kind Ref Charge Population Net charge 1 H 1 1.000 0.511 0.489 2 C 2 4.000 4.487 -0.487 3 C 2 4.000 4.487 -0.487 4 H 1 1.000 0.511 0.489 5 H 3 0.000 0.000 0.000 6 C 4 0.000 0.000 0.000 7 C 4 0.000 0.000 0.000 8 H 3 0.000 0.000 0.000 Total Charge 0.004 !-----------------------------------------------------------------------------! RI-RPA section -------------- RI_INFO| RI metric: IDENTITY RI_INFO| Number of auxiliary basis functions: 276 GENERAL_INFO| Number of basis functions: 72 GENERAL_INFO| Number of occupied orbitals: 5 GENERAL_INFO| Number of virtual orbitals: 67 malloc_consolidate(): invalid chunk size Program received signal SIGABRT: Process abort signal. Backtrace for this error: #0 0x7efde47a2ea7 in ??? #1 0x7efde47a20dd in ??? #2 0x7efde3bf003f in ??? #3 0x7efde3beffb7 in ??? #4 0x7efde3bf1920 in ??? #5 0x7efde3c3a966 in ??? #6 0x7efde3c419d9 in ??? #7 0x7efde3c41c7d in ??? #8 0x7efde3c45967 in ??? #9 0x7efde3c483cc in ??? #10 0x55b2975c9269 in __dbcsr_tensor_split_MOD_dbcsr_t_split_blocks_generic at /workspace/cp2k/exts/dbcsr/src/tensors/dbcsr_tensor_split.F:194 #11 0x55b2975ce9fa in __dbcsr_tensor_split_MOD_dbcsr_t_make_compatible_blocks at /workspace/cp2k/exts/dbcsr/src/tensors/dbcsr_tensor_split.F:597 #12 0x55b2975d28c4 in dbcsr_t_copy_expert at /workspace/cp2k/exts/dbcsr/src/tensors/dbcsr_tensor.F:207 #13 0x55b2975f7adc in __dbcsr_tensor_MOD_dbcsr_t_copy at /workspace/cp2k/exts/dbcsr/src/tensors/dbcsr_tensor.F:135 #14 0x55b296877b88 in __mp2_integrals_MOD_mp2_ri_gpw_compute_in at /workspace/cp2k/src/mp2_integrals.F:905 #15 0x55b296804ab8 in __mp2_gpw_MOD_mp2_gpw_main at /workspace/cp2k/src/mp2_gpw.F:430 #16 0x55b29624b048 in __mp2_MOD_mp2_main at /workspace/cp2k/src/mp2.F:677 #17 0x55b2955db414 in __qs_energy_MOD_qs_energies at /workspace/cp2k/src/qs_energy.F:91 #18 0x55b2960804e7 in __qs_force_MOD_qs_calc_energy_force at /workspace/cp2k/src/qs_force.F:117 #19 0x55b295bccfb1 in __force_env_methods_MOD_force_env_calc_energy_force at /workspace/cp2k/src/force_env_methods.F:271 #20 0x55b294f9bbac in cp2k_run at /workspace/cp2k/src/start/cp2k_runs.F:344 #21 0x55b294f9d624 in __cp2k_runs_MOD_run_input at /workspace/cp2k/src/start/cp2k_runs.F:982 #22 0x55b294f89da0 in cp2k at /workspace/cp2k/src/start/cp2k.F:337 #23 0x55b294f5a3fe in main at /workspace/cp2k/src/start/cp2k.F:44 EXIT CODE: 134 MEANING: RUNTIME FAIL xxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxx xxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxx /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-03-06_20-31-19/QS/regtest-ri-mp2/RI_MP2_H2O_MME.inp.out Overlap energy of the core charge distribution: 0.00000005897467 Self energy of the core charge distribution: -44.06755038100893 Core Hamiltonian energy: 12.86261306346950 Hartree energy: 18.29653400713628 Exchange-correlation energy: 0.00000000000000 Hartree-Fock Exchange energy: -3.94754945315732 Total energy: -16.85595270458580 !-----------------------------------------------------------------------------! Mulliken Population Analysis # Atom Element Kind Atomic population Net charge 1 O 1 6.422245 -0.422245 2 H 2 0.788878 0.211122 3 H 2 0.788878 0.211122 # Total charge 8.000000 -0.000000 !-----------------------------------------------------------------------------! !-----------------------------------------------------------------------------! Hirshfeld Charges #Atom Element Kind Ref Charge Population Net charge 1 O 1 6.000 7.117 -1.117 2 H 2 1.000 0.441 0.559 3 H 2 1.000 0.441 0.559 Total Charge 0.001 !-----------------------------------------------------------------------------! MP2 section ----------- Requested number of processes per group: 2 Used number of processes per group: 1 Maximum allowed memory usage per MPI process: 200.00 MiB ERI_MME| Potential: Coulomb ERI_MME| Cutoff for ERIs [a.u.]: 583.2 ERI_MME| Number of terms in minimax approximation: 20 ERI_MME| Estimated absolute error for normalized Hermite-Gaussian basis ERI_MME| Minimax error: 6.06E-07 ERI_MME| Cutoff error: 5.23E-07 ERI_MME| Total error (minimax + cutoff): 1.13E-06 RI_INFO| RI metric: COULOMB RI_INFO| Cholesky decomposition group size: 1 RI_INFO| Number of groups for auxiliary basis functions 1 RI_INFO| Number of auxiliary basis functions: 83 GENERAL_INFO| Number of basis functions: 23 GENERAL_INFO| Number of occupied orbitals: 4 GENERAL_INFO| Number of virtual orbitals: 19 RI_INFO| Total memory for (ia|K) integrals: 0.05 MiB malloc_consolidate(): invalid chunk size Program received signal SIGABRT: Process abort signal. Backtrace for this error: #0 0x7f2c86270ea7 in ??? #1 0x7f2c862700dd in ??? #2 0x7f2c856be03f in ??? #3 0x7f2c856bdfb7 in ??? #4 0x7f2c856bf920 in ??? #5 0x7f2c85708966 in ??? #6 0x7f2c8570f9d9 in ??? #7 0x7f2c8570fc7d in ??? #8 0x7f2c85713967 in ??? #9 0x7f2c857163cc in ??? #10 0x560f864e2449 in dbcsr_t_copy_expert at /workspace/cp2k/exts/dbcsr/src/tensors/dbcsr_tensor.F:205 #11 0x560f86507adc in __dbcsr_tensor_MOD_dbcsr_t_copy at /workspace/cp2k/exts/dbcsr/src/tensors/dbcsr_tensor.F:135 #12 0x560f8576ef60 in contract_b_l at /workspace/cp2k/src/mp2_integrals.F:1138 #13 0x560f8577eeba in __mp2_integrals_MOD_mp2_ri_gpw_compute_in at /workspace/cp2k/src/mp2_integrals.F:619 #14 0x560f85714ab8 in __mp2_gpw_MOD_mp2_gpw_main at /workspace/cp2k/src/mp2_gpw.F:430 #15 0x560f8515a1fc in __mp2_MOD_mp2_main at /workspace/cp2k/src/mp2.F:692 #16 0x560f844eb414 in __qs_energy_MOD_qs_energies at /workspace/cp2k/src/qs_energy.F:91 #17 0x560f84f904e7 in __qs_force_MOD_qs_calc_energy_force at /workspace/cp2k/src/qs_force.F:117 #18 0x560f84adcfb1 in __force_env_methods_MOD_force_env_calc_energy_force at /workspace/cp2k/src/force_env_methods.F:271 #19 0x560f83eabbac in cp2k_run at /workspace/cp2k/src/start/cp2k_runs.F:344 #20 0x560f83ead624 in __cp2k_runs_MOD_run_input at /workspace/cp2k/src/start/cp2k_runs.F:982 #21 0x560f83e99da0 in cp2k at /workspace/cp2k/src/start/cp2k.F:337 #22 0x560f83e6a3fe in main at /workspace/cp2k/src/start/cp2k.F:44 EXIT CODE: 134 MEANING: RUNTIME FAIL xxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxx xxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxx /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-03-06_20-31-19/QS/regtest-ri-mp2/RI_MP2_H2O_NONORTHO_MME.inp.out Total charge density g-space grids: 0.0009464228 Overlap energy of the core charge distribution: 0.00000005897467 Self energy of the core charge distribution: -44.06755038100893 Core Hamiltonian energy: 12.85930693641931 Hartree energy: 18.29691696052427 Exchange-correlation energy: 0.00000000000000 Hartree-Fock Exchange energy: -3.94739152346709 Total energy: -16.85871794855777 !-----------------------------------------------------------------------------! Mulliken Population Analysis # Atom Element Kind Atomic population Net charge 1 O 1 6.418375 -0.418375 2 H 2 0.790419 0.209581 3 H 2 0.791206 0.208794 # Total charge 8.000000 -0.000000 !-----------------------------------------------------------------------------! !-----------------------------------------------------------------------------! Hirshfeld Charges #Atom Element Kind Ref Charge Population Net charge 1 O 1 6.000 7.116 -1.116 2 H 2 1.000 0.441 0.559 3 H 2 1.000 0.442 0.558 Total Charge 0.000 !-----------------------------------------------------------------------------! MP2 section ----------- Used number of processes per group: 1 Maximum allowed memory usage per MPI process: 200.00 MiB ERI_MME| Potential: Coulomb ERI_MME| Cutoff for ERIs [a.u.]: 300.0 ERI_MME| Number of terms in minimax approximation: 20 RI_INFO| RI metric: COULOMB RI_INFO| Cholesky decomposition group size: 1 RI_INFO| Number of groups for auxiliary basis functions 1 RI_INFO| Number of auxiliary basis functions: 83 GENERAL_INFO| Number of basis functions: 23 GENERAL_INFO| Number of occupied orbitals: 4 GENERAL_INFO| Number of virtual orbitals: 19 RI_INFO| Total memory for (ia|K) integrals: 0.05 MiB Program received signal SIGSEGV: Segmentation fault - invalid memory reference. Backtrace for this error: #0 0x7f88ea4d2ea7 in ??? #1 0x7f88ea4d20dd in ??? #2 0x7f88e992003f in ??? #3 0x7f88e9971a0c in ??? #4 0x7f88e9975967 in ??? #5 0x7f88e99783cc in ??? #6 0x55baa34ed8b2 in __dbcsr_ptr_util_MOD_mem_alloc_d at /workspace/cp2k/exts/dbcsr/src/data/dbcsr_ptr_util.F:343 #7 0x55baa34ed8b2 in __dbcsr_ptr_util_MOD_ensure_array_size_d at /workspace/cp2k/exts/dbcsr/src/data/dbcsr_ptr_util.F:264 #8 0x55baa370ce3c in __dbcsr_data_methods_MOD_dbcsr_data_ensure_size at /workspace/cp2k/exts/dbcsr/src/data/dbcsr_data_methods.F:351 #9 0x55baa37bc2a7 in __dbcsr_block_access_MOD_dbcsr_reserve_blocks at /workspace/cp2k/exts/dbcsr/src/block/dbcsr_block_access.F:621 #10 0x55baa36e78a8 in __dbcsr_tas_base_MOD_dbcsr_tas_reserve_blocks_index at /workspace/cp2k/exts/dbcsr/src/tas/dbcsr_tas_base.F:760 #11 0x55baa368d315 in __dbcsr_tensor_block_MOD_dbcsr_t_reserve_blocks_index at /workspace/cp2k/exts/dbcsr/src/tensors/dbcsr_tensor_block.F:292 #12 0x55baa28b1926 in contract_b_l at /workspace/cp2k/src/mp2_integrals.F:1092 #13 0x55baa28c1eba in __mp2_integrals_MOD_mp2_ri_gpw_compute_in at /workspace/cp2k/src/mp2_integrals.F:619 #14 0x55baa2857ab8 in __mp2_gpw_MOD_mp2_gpw_main at /workspace/cp2k/src/mp2_gpw.F:430 #15 0x55baa229d1fc in __mp2_MOD_mp2_main at /workspace/cp2k/src/mp2.F:692 #16 0x55baa162e414 in __qs_energy_MOD_qs_energies at /workspace/cp2k/src/qs_energy.F:91 #17 0x55baa20d34e7 in __qs_force_MOD_qs_calc_energy_force at /workspace/cp2k/src/qs_force.F:117 #18 0x55baa1c1ffb1 in __force_env_methods_MOD_force_env_calc_energy_force at /workspace/cp2k/src/force_env_methods.F:271 #19 0x55baa0feebac in cp2k_run at /workspace/cp2k/src/start/cp2k_runs.F:344 #20 0x55baa0ff0624 in __cp2k_runs_MOD_run_input at /workspace/cp2k/src/start/cp2k_runs.F:982 #21 0x55baa0fdcda0 in cp2k at /workspace/cp2k/src/start/cp2k.F:337 #22 0x55baa0fad3fe in main at /workspace/cp2k/src/start/cp2k.F:44 EXIT CODE: 139 MEANING: RUNTIME FAIL xxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxx xxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxx /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-03-06_20-31-19/QS/regtest-gw-cubic/scGW0_H2O_PBE_default_values.inp.out !-----------------------------------------------------------------------------! Mulliken Population Analysis # Atom Element Kind Atomic population Net charge 1 O 1 6.373557 -0.373557 2 H 2 0.813222 0.186778 3 H 2 0.813221 0.186779 # Total charge 8.000000 0.000000 !-----------------------------------------------------------------------------! !-----------------------------------------------------------------------------! Hirshfeld Charges #Atom Element Kind Ref Charge Population Net charge 1 O 1 6.000 7.106 -1.106 2 H 2 1.000 0.446 0.554 3 H 2 1.000 0.446 0.554 Total Charge 0.001 !-----------------------------------------------------------------------------! *** WARNING in pw/ps_wavelet_methods.F:235 :: Density non-zero on the *** *** edges of the unit cell: wrong results in WAVELET solver *** RI-RPA section -------------- *** WARNING in pw/ps_wavelet_methods.F:235 :: Density non-zero on the *** *** edges of the unit cell: wrong results in WAVELET solver *** HFX_MEM_INFO| Est. max. program size before HFX [MiB]: 166 HFX_MEM_INFO| Number of cart. primitive ERI's calculated: 583935 HFX_MEM_INFO| Number of sph. ERI's calculated: 89381 HFX_MEM_INFO| Number of sph. ERI's stored in-core: 89381 HFX_MEM_INFO| Number of sph. ERI's stored on disk: 0 HFX_MEM_INFO| Number of sph. ERI's calculated on the fly: 0 HFX_MEM_INFO| Total memory consumption ERI's RAM [MiB]: 1 HFX_MEM_INFO| Whereof max-vals [MiB]: 1 HFX_MEM_INFO| Total compression factor ERI's RAM: 6.23 HFX_MEM_INFO| Total memory consumption ERI's disk [MiB]: 0 HFX_MEM_INFO| Total compression factor ERI's disk: 0.00 HFX_MEM_INFO| Size of density/Fock matrix [MiB]: 0 HFX_MEM_INFO| Size of buffers [MiB]: 0 HFX_MEM_INFO| Est. max. program size after HFX [MiB]: 299 RI_INFO| RI metric: TRUNCATED RI_INFO| Cutoff Radius [angstrom]: 3.00 RI_INFO| Number of auxiliary basis functions: 83 GENERAL_INFO| Number of basis functions: 23 GENERAL_INFO| Number of occupied orbitals: 4 GENERAL_INFO| Number of virtual orbitals: 19 malloc_consolidate(): invalid chunk size Program received signal SIGABRT: Process abort signal. Backtrace for this error: #0 0x7f4fa8091ea7 in ??? #1 0x7f4fa80910dd in ??? #2 0x7f4fa74df03f in ??? #3 0x7f4fa74defb7 in ??? #4 0x7f4fa74e0920 in ??? #5 0x7f4fa7529966 in ??? #6 0x7f4fa75309d9 in ??? #7 0x7f4fa7530c7d in ??? #8 0x7f4fa7534967 in ??? #9 0x7f4fa75373cc in ??? #10 0x563fa2073269 in __dbcsr_tensor_split_MOD_dbcsr_t_split_blocks_generic at /workspace/cp2k/exts/dbcsr/src/tensors/dbcsr_tensor_split.F:194 #11 0x563fa20789fa in __dbcsr_tensor_split_MOD_dbcsr_t_make_compatible_blocks at /workspace/cp2k/exts/dbcsr/src/tensors/dbcsr_tensor_split.F:597 #12 0x563fa207c8c4 in dbcsr_t_copy_expert at /workspace/cp2k/exts/dbcsr/src/tensors/dbcsr_tensor.F:207 #13 0x563fa20a1adc in __dbcsr_tensor_MOD_dbcsr_t_copy at /workspace/cp2k/exts/dbcsr/src/tensors/dbcsr_tensor.F:135 #14 0x563fa1321b88 in __mp2_integrals_MOD_mp2_ri_gpw_compute_in at /workspace/cp2k/src/mp2_integrals.F:905 #15 0x563fa12aeab8 in __mp2_gpw_MOD_mp2_gpw_main at /workspace/cp2k/src/mp2_gpw.F:430 #16 0x563fa0cf5048 in __mp2_MOD_mp2_main at /workspace/cp2k/src/mp2.F:677 #17 0x563fa0085414 in __qs_energy_MOD_qs_energies at /workspace/cp2k/src/qs_energy.F:91 #18 0x563fa0b2a4e7 in __qs_force_MOD_qs_calc_energy_force at /workspace/cp2k/src/qs_force.F:117 #19 0x563fa0676fb1 in __force_env_methods_MOD_force_env_calc_energy_force at /workspace/cp2k/src/force_env_methods.F:271 #20 0x563f9fa45bac in cp2k_run at /workspace/cp2k/src/start/cp2k_runs.F:344 #21 0x563f9fa47624 in __cp2k_runs_MOD_run_input at /workspace/cp2k/src/start/cp2k_runs.F:982 #22 0x563f9fa33da0 in cp2k at /workspace/cp2k/src/start/cp2k.F:337 #23 0x563f9fa043fe in main at /workspace/cp2k/src/start/cp2k.F:44 EXIT CODE: 134 MEANING: RUNTIME FAIL xxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxx xxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxx /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-03-06_20-31-19/QS/regtest-gw-cubic/evGW_H2O_PBE_default_values.inp.out !-----------------------------------------------------------------------------! Mulliken Population Analysis # Atom Element Kind Atomic population Net charge 1 O 1 6.373557 -0.373557 2 H 2 0.813222 0.186778 3 H 2 0.813221 0.186779 # Total charge 8.000000 -0.000000 !-----------------------------------------------------------------------------! !-----------------------------------------------------------------------------! Hirshfeld Charges #Atom Element Kind Ref Charge Population Net charge 1 O 1 6.000 7.106 -1.106 2 H 2 1.000 0.446 0.554 3 H 2 1.000 0.446 0.554 Total Charge 0.001 !-----------------------------------------------------------------------------! *** WARNING in pw/ps_wavelet_methods.F:235 :: Density non-zero on the *** *** edges of the unit cell: wrong results in WAVELET solver *** RI-RPA section -------------- *** WARNING in pw/ps_wavelet_methods.F:235 :: Density non-zero on the *** *** edges of the unit cell: wrong results in WAVELET solver *** HFX_MEM_INFO| Est. max. program size before HFX [MiB]: 166 HFX_MEM_INFO| Number of cart. primitive ERI's calculated: 583935 HFX_MEM_INFO| Number of sph. ERI's calculated: 89381 HFX_MEM_INFO| Number of sph. ERI's stored in-core: 89381 HFX_MEM_INFO| Number of sph. ERI's stored on disk: 0 HFX_MEM_INFO| Number of sph. ERI's calculated on the fly: 0 HFX_MEM_INFO| Total memory consumption ERI's RAM [MiB]: 1 HFX_MEM_INFO| Whereof max-vals [MiB]: 1 HFX_MEM_INFO| Total compression factor ERI's RAM: 6.23 HFX_MEM_INFO| Total memory consumption ERI's disk [MiB]: 0 HFX_MEM_INFO| Total compression factor ERI's disk: 0.00 HFX_MEM_INFO| Size of density/Fock matrix [MiB]: 0 HFX_MEM_INFO| Size of buffers [MiB]: 0 HFX_MEM_INFO| Est. max. program size after HFX [MiB]: 299 RI_INFO| RI metric: TRUNCATED RI_INFO| Cutoff Radius [angstrom]: 3.00 RI_INFO| Number of auxiliary basis functions: 83 GENERAL_INFO| Number of basis functions: 23 GENERAL_INFO| Number of occupied orbitals: 4 GENERAL_INFO| Number of virtual orbitals: 19 malloc_consolidate(): invalid chunk size Program received signal SIGABRT: Process abort signal. Backtrace for this error: #0 0x7f970e3b1ea7 in ??? #1 0x7f970e3b10dd in ??? #2 0x7f970d7ff03f in ??? #3 0x7f970d7fefb7 in ??? #4 0x7f970d800920 in ??? #5 0x7f970d849966 in ??? #6 0x7f970d8509d9 in ??? #7 0x7f970d850c7d in ??? #8 0x7f970d854967 in ??? #9 0x7f970d8573cc in ??? #10 0x55fb60e2a269 in __dbcsr_tensor_split_MOD_dbcsr_t_split_blocks_generic at /workspace/cp2k/exts/dbcsr/src/tensors/dbcsr_tensor_split.F:194 #11 0x55fb60e2f9fa in __dbcsr_tensor_split_MOD_dbcsr_t_make_compatible_blocks at /workspace/cp2k/exts/dbcsr/src/tensors/dbcsr_tensor_split.F:597 #12 0x55fb60e338c4 in dbcsr_t_copy_expert at /workspace/cp2k/exts/dbcsr/src/tensors/dbcsr_tensor.F:207 #13 0x55fb60e58adc in __dbcsr_tensor_MOD_dbcsr_t_copy at /workspace/cp2k/exts/dbcsr/src/tensors/dbcsr_tensor.F:135 #14 0x55fb600d8b88 in __mp2_integrals_MOD_mp2_ri_gpw_compute_in at /workspace/cp2k/src/mp2_integrals.F:905 #15 0x55fb60065ab8 in __mp2_gpw_MOD_mp2_gpw_main at /workspace/cp2k/src/mp2_gpw.F:430 #16 0x55fb5faac048 in __mp2_MOD_mp2_main at /workspace/cp2k/src/mp2.F:677 #17 0x55fb5ee3c414 in __qs_energy_MOD_qs_energies at /workspace/cp2k/src/qs_energy.F:91 #18 0x55fb5f8e14e7 in __qs_force_MOD_qs_calc_energy_force at /workspace/cp2k/src/qs_force.F:117 #19 0x55fb5f42dfb1 in __force_env_methods_MOD_force_env_calc_energy_force at /workspace/cp2k/src/force_env_methods.F:271 #20 0x55fb5e7fcbac in cp2k_run at /workspace/cp2k/src/start/cp2k_runs.F:344 #21 0x55fb5e7fe624 in __cp2k_runs_MOD_run_input at /workspace/cp2k/src/start/cp2k_runs.F:982 #22 0x55fb5e7eada0 in cp2k at /workspace/cp2k/src/start/cp2k.F:337 #23 0x55fb5e7bb3fe in main at /workspace/cp2k/src/start/cp2k.F:44 EXIT CODE: 134 MEANING: RUNTIME FAIL xxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxx xxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxx /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-03-06_20-31-19/QS/regtest-gw-cubic/G0W0_H2O_PBE_GAPW.inp.out GAPW| Exc from hard and soft atomic rho1: -0.06302317689990 GAPW| local Eh = 1 center integrals: -3.05975273776592 Total energy: -17.04918572418834 !-----------------------------------------------------------------------------! Mulliken Population Analysis # Atom Element Kind Atomic population Net charge 1 O 1 6.775085 -0.775085 2 H 2 0.612457 0.387543 3 H 2 0.612457 0.387543 # Total charge 8.000000 0.000000 !-----------------------------------------------------------------------------! !-----------------------------------------------------------------------------! Hirshfeld Charges #Atom Element Kind Ref Charge Population Net charge 1 O 1 6.000 7.097 -1.097 2 H 2 1.000 0.451 0.549 3 H 2 1.000 0.451 0.549 Total Charge 0.001 !-----------------------------------------------------------------------------! *** WARNING in pw/ps_wavelet_methods.F:235 :: Density non-zero on the *** *** edges of the unit cell: wrong results in WAVELET solver *** RI-RPA section -------------- *** WARNING in pw/ps_wavelet_methods.F:235 :: Density non-zero on the *** *** edges of the unit cell: wrong results in WAVELET solver *** HFX_MEM_INFO| Est. max. program size before HFX [MiB]: 170 HFX_MEM_INFO| Number of cart. primitive ERI's calculated: 853362 HFX_MEM_INFO| Number of sph. ERI's calculated: 54864 HFX_MEM_INFO| Number of sph. ERI's stored in-core: 54864 HFX_MEM_INFO| Number of sph. ERI's stored on disk: 0 HFX_MEM_INFO| Number of sph. ERI's calculated on the fly: 0 HFX_MEM_INFO| Total memory consumption ERI's RAM [MiB]: 1 HFX_MEM_INFO| Whereof max-vals [MiB]: 1 HFX_MEM_INFO| Total compression factor ERI's RAM: 4.46 HFX_MEM_INFO| Total memory consumption ERI's disk [MiB]: 0 HFX_MEM_INFO| Total compression factor ERI's disk: 0.00 HFX_MEM_INFO| Size of density/Fock matrix [MiB]: 0 HFX_MEM_INFO| Size of buffers [MiB]: 0 HFX_MEM_INFO| Est. max. program size after HFX [MiB]: 302 RI_INFO| RI metric: TRUNCATED RI_INFO| Cutoff Radius [angstrom]: 3.00 RI_INFO| Number of auxiliary basis functions: 83 GENERAL_INFO| Number of basis functions: 18 GENERAL_INFO| Number of occupied orbitals: 4 GENERAL_INFO| Number of virtual orbitals: 14 malloc_consolidate(): invalid chunk size Program received signal SIGABRT: Process abort signal. Backtrace for this error: #0 0x7f7cd50e2ea7 in ??? #1 0x7f7cd50e20dd in ??? #2 0x7f7cd453003f in ??? #3 0x7f7cd452ffb7 in ??? #4 0x7f7cd4531920 in ??? #5 0x7f7cd457a966 in ??? #6 0x7f7cd45819d9 in ??? #7 0x7f7cd4581c7d in ??? #8 0x7f7cd4585967 in ??? #9 0x7f7cd45883cc in ??? #10 0x55a0a1dad6a0 in dbcsr_t_copy_expert at /workspace/cp2k/exts/dbcsr/src/tensors/dbcsr_tensor.F:216 #11 0x55a0a1dd3adc in __dbcsr_tensor_MOD_dbcsr_t_copy at /workspace/cp2k/exts/dbcsr/src/tensors/dbcsr_tensor.F:135 #12 0x55a0a1053b88 in __mp2_integrals_MOD_mp2_ri_gpw_compute_in at /workspace/cp2k/src/mp2_integrals.F:905 #13 0x55a0a0fe0ab8 in __mp2_gpw_MOD_mp2_gpw_main at /workspace/cp2k/src/mp2_gpw.F:430 #14 0x55a0a0a27048 in __mp2_MOD_mp2_main at /workspace/cp2k/src/mp2.F:677 #15 0x55a09fdb7414 in __qs_energy_MOD_qs_energies at /workspace/cp2k/src/qs_energy.F:91 #16 0x55a0a085c4e7 in __qs_force_MOD_qs_calc_energy_force at /workspace/cp2k/src/qs_force.F:117 #17 0x55a0a03a8fb1 in __force_env_methods_MOD_force_env_calc_energy_force at /workspace/cp2k/src/force_env_methods.F:271 #18 0x55a09f777bac in cp2k_run at /workspace/cp2k/src/start/cp2k_runs.F:344 #19 0x55a09f779624 in __cp2k_runs_MOD_run_input at /workspace/cp2k/src/start/cp2k_runs.F:982 #20 0x55a09f765da0 in cp2k at /workspace/cp2k/src/start/cp2k.F:337 #21 0x55a09f7363fe in main at /workspace/cp2k/src/start/cp2k.F:44 EXIT CODE: 134 MEANING: RUNTIME FAIL xxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxx xxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxx /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-03-06_20-31-19/QS/regtest-gw-cubic/G0W0_H2O_PBE0.inp.out *** edges of the unit cell: wrong results in WAVELET solver *** 11 DIIS/Diag. 0.17E-05 0.2 0.00000083 -17.1627807021 1.04E-12 *** WARNING in pw/ps_wavelet_methods.F:235 :: Density non-zero on the *** *** edges of the unit cell: wrong results in WAVELET solver *** 12 DIIS/Diag. 0.49E-06 0.2 0.00000038 -17.1627807021 -1.52E-12 *** WARNING in pw/ps_wavelet_methods.F:235 :: Density non-zero on the *** *** edges of the unit cell: wrong results in WAVELET solver *** 13 DIIS/Diag. 0.25E-06 0.2 0.00000013 -17.1627807021 -2.49E-13 *** WARNING in pw/ps_wavelet_methods.F:235 :: Density non-zero on the *** *** edges of the unit cell: wrong results in WAVELET solver *** 14 DIIS/Diag. 0.79E-07 0.2 0.00000007 -17.1627807021 -3.20E-14 *** SCF run converged in 14 steps *** Electronic density on regular grids: -7.9995793055 0.0004206945 Core density on regular grids: 8.0005078388 0.0005078388 Total charge density on r-space grids: 0.0009285333 Total charge density g-space grids: 0.0009285333 Overlap energy of the core charge distribution: 0.00000006273741 Self energy of the core charge distribution: -44.34715499673765 Core Hamiltonian energy: 12.93796556631730 Hartree energy: 18.49511170835099 Exchange-correlation energy: -3.26215857516422 Hartree-Fock Exchange energy: -0.98654446759636 Total energy: -17.16278070209253 !-----------------------------------------------------------------------------! Mulliken Population Analysis # Atom Element Kind Atomic population Net charge 1 O 1 6.395152 -0.395152 2 H 2 0.802424 0.197576 3 H 2 0.802424 0.197576 # Total charge 8.000000 -0.000000 !-----------------------------------------------------------------------------! !-----------------------------------------------------------------------------! Hirshfeld Charges #Atom Element Kind Ref Charge Population Net charge 1 O 1 6.000 7.110 -1.110 2 H 2 1.000 0.444 0.556 3 H 2 1.000 0.444 0.556 Total Charge 0.001 !-----------------------------------------------------------------------------! *** WARNING in pw/ps_wavelet_methods.F:235 :: Density non-zero on the *** *** edges of the unit cell: wrong results in WAVELET solver *** RI-RPA section -------------- *** WARNING in pw/ps_wavelet_methods.F:235 :: Density non-zero on the *** *** edges of the unit cell: wrong results in WAVELET solver *** HFX_MEM_INFO| Est. max. program size before HFX [MiB]: 317 HFX_MEM_INFO| Number of cart. primitive ERI's calculated: 583935 HFX_MEM_INFO| Number of sph. ERI's calculated: 89381 HFX_MEM_INFO| Number of sph. ERI's stored in-core: 89381 HFX_MEM_INFO| Number of sph. ERI's stored on disk: 0 HFX_MEM_INFO| Number of sph. ERI's calculated on the fly: 0 HFX_MEM_INFO| Total memory consumption ERI's RAM [MiB]: 1 HFX_MEM_INFO| Whereof max-vals [MiB]: 1 HFX_MEM_INFO| Total compression factor ERI's RAM: 6.23 HFX_MEM_INFO| Total memory consumption ERI's disk [MiB]: 0 HFX_MEM_INFO| Total compression factor ERI's disk: 0.00 HFX_MEM_INFO| Size of density/Fock matrix [MiB]: 0 HFX_MEM_INFO| Size of buffers [MiB]: 0 HFX_MEM_INFO| Est. max. program size after HFX [MiB]: 446 RI_INFO| RI metric: TRUNCATED RI_INFO| Cutoff Radius [angstrom]: 3.00 RI_INFO| Number of auxiliary basis functions: 83 GENERAL_INFO| Number of basis functions: 23 GENERAL_INFO| Number of occupied orbitals: 4 GENERAL_INFO| Number of virtual orbitals: 19 Program received signal SIGSEGV: Segmentation fault - invalid memory reference. Backtrace for this error: #0 0x7f9b46150ea7 in ??? #1 0x7f9b461500dd in ??? #2 0x7f9b4559e03f in ??? #3 0x7f9b47ea28cb in ??? EXIT CODE: 139 MEANING: RUNTIME FAIL xxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxx xxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxx /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-03-06_20-31-19/QS/regtest-gw-cubic/G0W0_H2O_PBE0_30_pts.inp.out Total energy: -17.17848182406191 !-----------------------------------------------------------------------------! Mulliken Population Analysis # Atom Element Kind Atomic population Net charge 1 O 1 6.424758 -0.424758 2 H 2 0.787621 0.212379 3 H 2 0.787621 0.212379 # Total charge 8.000000 -0.000000 !-----------------------------------------------------------------------------! !-----------------------------------------------------------------------------! Hirshfeld Charges #Atom Element Kind Ref Charge Population Net charge 1 O 1 6.000 7.109 -1.109 2 H 2 1.000 0.444 0.556 3 H 2 1.000 0.444 0.556 Total Charge 0.003 !-----------------------------------------------------------------------------! *** WARNING in pw/ps_wavelet_methods.F:235 :: Density non-zero on the *** *** edges of the unit cell: wrong results in WAVELET solver *** RI-RPA section -------------- *** WARNING in pw/ps_wavelet_methods.F:235 :: Density non-zero on the *** *** edges of the unit cell: wrong results in WAVELET solver *** HFX_MEM_INFO| Est. max. program size before HFX [MiB]: 168 HFX_MEM_INFO| Number of cart. primitive ERI's calculated: 10418078 HFX_MEM_INFO| Number of sph. ERI's calculated: 3087141 HFX_MEM_INFO| Number of sph. ERI's stored in-core: 3087141 HFX_MEM_INFO| Number of sph. ERI's stored on disk: 0 HFX_MEM_INFO| Number of sph. ERI's calculated on the fly: 0 HFX_MEM_INFO| Total memory consumption ERI's RAM [MiB]: 8 HFX_MEM_INFO| Whereof max-vals [MiB]: 1 HFX_MEM_INFO| Total compression factor ERI's RAM: 2.98 HFX_MEM_INFO| Total memory consumption ERI's disk [MiB]: 0 HFX_MEM_INFO| Total compression factor ERI's disk: 0.00 HFX_MEM_INFO| Size of density/Fock matrix [MiB]: 0 HFX_MEM_INFO| Size of buffers [MiB]: 0 HFX_MEM_INFO| Est. max. program size after HFX [MiB]: 319 RI_INFO| RI metric: TRUNCATED RI_INFO| Cutoff Radius [angstrom]: 3.00 RI_INFO| Number of auxiliary basis functions: 83 GENERAL_INFO| Number of basis functions: 57 GENERAL_INFO| Number of occupied orbitals: 4 GENERAL_INFO| Number of virtual orbitals: 53 Program received signal SIGSEGV: Segmentation fault - invalid memory reference. Backtrace for this error: #0 0x7fcaaa43cea7 in ??? #1 0x7fcaaa43c0dd in ??? #2 0x7fcaa988a03f in ??? #3 0x5571542a1779 in __dbcsr_tensor_index_MOD_get_2d_indices_tensor at /workspace/cp2k/exts/dbcsr/src/tensors/dbcsr_tensor_index.F:298 #4 0x5571542972c1 in __dbcsr_tensor_block_MOD_dbcsr_t_reserve_blocks_index at /workspace/cp2k/exts/dbcsr/src/tensors/dbcsr_tensor_block.F:288 #5 0x557154297fa9 in __dbcsr_tensor_block_MOD_dbcsr_t_reserve_blocks_index_array at /workspace/cp2k/exts/dbcsr/src/tensors/dbcsr_tensor_block.F:257 #6 0x557154226d10 in __dbcsr_tensor_split_MOD_dbcsr_t_split_blocks_generic at /workspace/cp2k/exts/dbcsr/src/tensors/dbcsr_tensor_split.F:219 #7 0x55715422b9fa in __dbcsr_tensor_split_MOD_dbcsr_t_make_compatible_blocks at /workspace/cp2k/exts/dbcsr/src/tensors/dbcsr_tensor_split.F:597 #8 0x55715422f8c4 in dbcsr_t_copy_expert at /workspace/cp2k/exts/dbcsr/src/tensors/dbcsr_tensor.F:207 #9 0x557154254adc in __dbcsr_tensor_MOD_dbcsr_t_copy at /workspace/cp2k/exts/dbcsr/src/tensors/dbcsr_tensor.F:135 #10 0x5571534d4b88 in __mp2_integrals_MOD_mp2_ri_gpw_compute_in at /workspace/cp2k/src/mp2_integrals.F:905 #11 0x557153461ab8 in __mp2_gpw_MOD_mp2_gpw_main at /workspace/cp2k/src/mp2_gpw.F:430 #12 0x557152ea8048 in __mp2_MOD_mp2_main at /workspace/cp2k/src/mp2.F:677 #13 0x557152238414 in __qs_energy_MOD_qs_energies at /workspace/cp2k/src/qs_energy.F:91 #14 0x557152cdd4e7 in __qs_force_MOD_qs_calc_energy_force at /workspace/cp2k/src/qs_force.F:117 #15 0x557152829fb1 in __force_env_methods_MOD_force_env_calc_energy_force at /workspace/cp2k/src/force_env_methods.F:271 #16 0x557151bf8bac in cp2k_run at /workspace/cp2k/src/start/cp2k_runs.F:344 #17 0x557151bfa624 in __cp2k_runs_MOD_run_input at /workspace/cp2k/src/start/cp2k_runs.F:982 #18 0x557151be6da0 in cp2k at /workspace/cp2k/src/start/cp2k.F:337 #19 0x557151bb73fe in main at /workspace/cp2k/src/start/cp2k.F:44 EXIT CODE: 139 MEANING: RUNTIME FAIL xxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxx xxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxx /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-03-06_20-31-19/QS/regtest-gw-cubic/scGW0_and_evGW_H2O_PBE0_trunc_minimax.inp.out !-----------------------------------------------------------------------------! Mulliken Population Analysis # Atom Element Kind Atomic population Net charge 1 O 1 6.395152 -0.395152 2 H 2 0.802424 0.197576 3 H 2 0.802424 0.197576 # Total charge 8.000000 -0.000000 !-----------------------------------------------------------------------------! !-----------------------------------------------------------------------------! Hirshfeld Charges #Atom Element Kind Ref Charge Population Net charge 1 O 1 6.000 7.110 -1.110 2 H 2 1.000 0.444 0.556 3 H 2 1.000 0.444 0.556 Total Charge 0.001 !-----------------------------------------------------------------------------! *** WARNING in pw/ps_wavelet_methods.F:235 :: Density non-zero on the *** *** edges of the unit cell: wrong results in WAVELET solver *** RI-RPA section -------------- *** WARNING in pw/ps_wavelet_methods.F:235 :: Density non-zero on the *** *** edges of the unit cell: wrong results in WAVELET solver *** HFX_MEM_INFO| Est. max. program size before HFX [MiB]: 317 HFX_MEM_INFO| Number of cart. primitive ERI's calculated: 583935 HFX_MEM_INFO| Number of sph. ERI's calculated: 89381 HFX_MEM_INFO| Number of sph. ERI's stored in-core: 89381 HFX_MEM_INFO| Number of sph. ERI's stored on disk: 0 HFX_MEM_INFO| Number of sph. ERI's calculated on the fly: 0 HFX_MEM_INFO| Total memory consumption ERI's RAM [MiB]: 1 HFX_MEM_INFO| Whereof max-vals [MiB]: 1 HFX_MEM_INFO| Total compression factor ERI's RAM: 6.23 HFX_MEM_INFO| Total memory consumption ERI's disk [MiB]: 0 HFX_MEM_INFO| Total compression factor ERI's disk: 0.00 HFX_MEM_INFO| Size of density/Fock matrix [MiB]: 0 HFX_MEM_INFO| Size of buffers [MiB]: 0 HFX_MEM_INFO| Est. max. program size after HFX [MiB]: 446 RI_INFO| RI metric: TRUNCATED RI_INFO| Cutoff Radius [angstrom]: 3.00 RI_INFO| Number of auxiliary basis functions: 83 GENERAL_INFO| Number of basis functions: 23 GENERAL_INFO| Number of occupied orbitals: 4 GENERAL_INFO| Number of virtual orbitals: 19 malloc_consolidate(): invalid chunk size Program received signal SIGABRT: Process abort signal. Backtrace for this error: #0 0x7f4e30da4ea7 in ??? #1 0x7f4e30da40dd in ??? #2 0x7f4e301f203f in ??? #3 0x7f4e301f1fb7 in ??? #4 0x7f4e301f3920 in ??? #5 0x7f4e3023c966 in ??? #6 0x7f4e302439d9 in ??? #7 0x7f4e30243c7d in ??? #8 0x7f4e30247967 in ??? #9 0x7f4e3024a3cc in ??? #10 0x55dabca42269 in __dbcsr_tensor_split_MOD_dbcsr_t_split_blocks_generic at /workspace/cp2k/exts/dbcsr/src/tensors/dbcsr_tensor_split.F:194 #11 0x55dabca479fa in __dbcsr_tensor_split_MOD_dbcsr_t_make_compatible_blocks at /workspace/cp2k/exts/dbcsr/src/tensors/dbcsr_tensor_split.F:597 #12 0x55dabca4b8c4 in dbcsr_t_copy_expert at /workspace/cp2k/exts/dbcsr/src/tensors/dbcsr_tensor.F:207 #13 0x55dabca70adc in __dbcsr_tensor_MOD_dbcsr_t_copy at /workspace/cp2k/exts/dbcsr/src/tensors/dbcsr_tensor.F:135 #14 0x55dabbcf0b88 in __mp2_integrals_MOD_mp2_ri_gpw_compute_in at /workspace/cp2k/src/mp2_integrals.F:905 #15 0x55dabbc7dab8 in __mp2_gpw_MOD_mp2_gpw_main at /workspace/cp2k/src/mp2_gpw.F:430 #16 0x55dabb6c4048 in __mp2_MOD_mp2_main at /workspace/cp2k/src/mp2.F:677 #17 0x55dabaa54414 in __qs_energy_MOD_qs_energies at /workspace/cp2k/src/qs_energy.F:91 #18 0x55dabb4f94e7 in __qs_force_MOD_qs_calc_energy_force at /workspace/cp2k/src/qs_force.F:117 #19 0x55dabb045fb1 in __force_env_methods_MOD_force_env_calc_energy_force at /workspace/cp2k/src/force_env_methods.F:271 #20 0x55daba414bac in cp2k_run at /workspace/cp2k/src/start/cp2k_runs.F:344 #21 0x55daba416624 in __cp2k_runs_MOD_run_input at /workspace/cp2k/src/start/cp2k_runs.F:982 #22 0x55daba402da0 in cp2k at /workspace/cp2k/src/start/cp2k.F:337 #23 0x55daba3d33fe in main at /workspace/cp2k/src/start/cp2k.F:44 EXIT CODE: 134 MEANING: RUNTIME FAIL xxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxx xxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxx /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-03-06_20-31-19/QS/regtest-gw-cubic/scGW0_H2O_PBE0_trunc_minimax_RI_HFX.inp.out *** SCF run converged in 14 steps *** Electronic density on regular grids: -7.9995793055 0.0004206945 Core density on regular grids: 8.0005078388 0.0005078388 Total charge density on r-space grids: 0.0009285333 Total charge density g-space grids: 0.0009285333 Overlap energy of the core charge distribution: 0.00000006273741 Self energy of the core charge distribution: -44.34715499673765 Core Hamiltonian energy: 12.93796556631472 Hartree energy: 18.49511170835311 Exchange-correlation energy: -3.26215857516388 Hartree-Fock Exchange energy: -0.98654446759625 Total energy: -17.16278070209254 !-----------------------------------------------------------------------------! Mulliken Population Analysis # Atom Element Kind Atomic population Net charge 1 O 1 6.395152 -0.395152 2 H 2 0.802424 0.197576 3 H 2 0.802424 0.197576 # Total charge 8.000000 -0.000000 !-----------------------------------------------------------------------------! !-----------------------------------------------------------------------------! Hirshfeld Charges #Atom Element Kind Ref Charge Population Net charge 1 O 1 6.000 7.110 -1.110 2 H 2 1.000 0.444 0.556 3 H 2 1.000 0.444 0.556 Total Charge 0.001 !-----------------------------------------------------------------------------! *** WARNING in pw/ps_wavelet_methods.F:235 :: Density non-zero on the *** *** edges of the unit cell: wrong results in WAVELET solver *** RI-RPA section -------------- *** WARNING in pw/ps_wavelet_methods.F:235 :: Density non-zero on the *** *** edges of the unit cell: wrong results in WAVELET solver *** RI_INFO| RI metric: TRUNCATED RI_INFO| Cutoff Radius [angstrom]: 3.00 RI_INFO| Number of auxiliary basis functions: 83 GENERAL_INFO| Number of basis functions: 23 GENERAL_INFO| Number of occupied orbitals: 4 GENERAL_INFO| Number of virtual orbitals: 19 malloc_consolidate(): invalid chunk size Program received signal SIGABRT: Process abort signal. Backtrace for this error: #0 0x7fd0b6de1ea7 in ??? #1 0x7fd0b6de10dd in ??? #2 0x7fd0b622f03f in ??? #3 0x7fd0b622efb7 in ??? #4 0x7fd0b6230920 in ??? #5 0x7fd0b6279966 in ??? #6 0x7fd0b62809d9 in ??? #7 0x7fd0b6280c7d in ??? #8 0x7fd0b6284967 in ??? #9 0x7fd0b62873cc in ??? #10 0x555b95ef2269 in __dbcsr_tensor_split_MOD_dbcsr_t_split_blocks_generic at /workspace/cp2k/exts/dbcsr/src/tensors/dbcsr_tensor_split.F:194 #11 0x555b95ef79fa in __dbcsr_tensor_split_MOD_dbcsr_t_make_compatible_blocks at /workspace/cp2k/exts/dbcsr/src/tensors/dbcsr_tensor_split.F:597 #12 0x555b95efb8c4 in dbcsr_t_copy_expert at /workspace/cp2k/exts/dbcsr/src/tensors/dbcsr_tensor.F:207 #13 0x555b95f20adc in __dbcsr_tensor_MOD_dbcsr_t_copy at /workspace/cp2k/exts/dbcsr/src/tensors/dbcsr_tensor.F:135 #14 0x555b951a0b88 in __mp2_integrals_MOD_mp2_ri_gpw_compute_in at /workspace/cp2k/src/mp2_integrals.F:905 #15 0x555b9512dab8 in __mp2_gpw_MOD_mp2_gpw_main at /workspace/cp2k/src/mp2_gpw.F:430 #16 0x555b94b74048 in __mp2_MOD_mp2_main at /workspace/cp2k/src/mp2.F:677 #17 0x555b93f04414 in __qs_energy_MOD_qs_energies at /workspace/cp2k/src/qs_energy.F:91 #18 0x555b949a94e7 in __qs_force_MOD_qs_calc_energy_force at /workspace/cp2k/src/qs_force.F:117 #19 0x555b944f5fb1 in __force_env_methods_MOD_force_env_calc_energy_force at /workspace/cp2k/src/force_env_methods.F:271 #20 0x555b938c4bac in cp2k_run at /workspace/cp2k/src/start/cp2k_runs.F:344 #21 0x555b938c6624 in __cp2k_runs_MOD_run_input at /workspace/cp2k/src/start/cp2k_runs.F:982 #22 0x555b938b2da0 in cp2k at /workspace/cp2k/src/start/cp2k.F:337 #23 0x555b938833fe in main at /workspace/cp2k/src/start/cp2k.F:44 EXIT CODE: 134 MEANING: RUNTIME FAIL xxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxx xxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxx /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-03-06_20-31-19/QS/regtest-gw-cubic/G0W0_H2O_PBE_periodic.inp.out Total charge density on r-space grids: -0.0025076577 Total charge density g-space grids: -0.0025076577 Overlap energy of the core charge distribution: 0.00000006273741 Self energy of the core charge distribution: -44.34715499673765 Core Hamiltonian energy: 13.05336988833665 Hartree energy: 18.22608524984314 Exchange-correlation energy: -4.25946460766012 Total energy: -17.32716440348057 !-----------------------------------------------------------------------------! Mulliken Population Analysis # Atom Element Kind Atomic population Net charge 1 O 1 6.395629 -0.395629 2 H 2 0.802186 0.197814 3 H 2 0.802185 0.197815 # Total charge 8.000000 -0.000000 !-----------------------------------------------------------------------------! !-----------------------------------------------------------------------------! Hirshfeld Charges #Atom Element Kind Ref Charge Population Net charge 1 O 1 6.000 7.112 -1.112 2 H 2 1.000 0.445 0.555 3 H 2 1.000 0.445 0.555 Total Charge -0.001 !-----------------------------------------------------------------------------! RI-RPA section -------------- HFX_MEM_INFO| Est. max. program size before HFX [MiB]: 164 HFX_MEM_INFO| Number of cart. primitive ERI's calculated: 581718 HFX_MEM_INFO| Number of sph. ERI's calculated: 89381 HFX_MEM_INFO| Number of sph. ERI's stored in-core: 89381 HFX_MEM_INFO| Number of sph. ERI's stored on disk: 0 HFX_MEM_INFO| Number of sph. ERI's calculated on the fly: 0 HFX_MEM_INFO| Total memory consumption ERI's RAM [MiB]: 1 HFX_MEM_INFO| Whereof max-vals [MiB]: 1 HFX_MEM_INFO| Total compression factor ERI's RAM: 12.47 HFX_MEM_INFO| Total memory consumption ERI's disk [MiB]: 0 HFX_MEM_INFO| Total compression factor ERI's disk: 0.00 HFX_MEM_INFO| Size of density/Fock matrix [MiB]: 0 HFX_MEM_INFO| Size of buffers [MiB]: 0 HFX_MEM_INFO| Est. max. program size after HFX [MiB]: 296 RI_INFO| RI metric: TRUNCATED RI_INFO| Cutoff Radius [angstrom]: 3.00 RI_INFO| Number of auxiliary basis functions: 83 GENERAL_INFO| Number of basis functions: 23 GENERAL_INFO| Number of occupied orbitals: 4 GENERAL_INFO| Number of virtual orbitals: 19 Program received signal SIGSEGV: Segmentation fault - invalid memory reference. Backtrace for this error: #0 0x7ff9909d3ea7 in ??? #1 0x7ff9909d30dd in ??? #2 0x7ff98fe2103f in ??? #3 0x55fa05f915c7 in __dbcsr_tensor_index_MOD_get_2d_indices_tensor at /workspace/cp2k/exts/dbcsr/src/tensors/dbcsr_tensor_index.F:293 #4 0x55fa05f872c1 in __dbcsr_tensor_block_MOD_dbcsr_t_reserve_blocks_index at /workspace/cp2k/exts/dbcsr/src/tensors/dbcsr_tensor_block.F:288 #5 0x55fa05f87fa9 in __dbcsr_tensor_block_MOD_dbcsr_t_reserve_blocks_index_array at /workspace/cp2k/exts/dbcsr/src/tensors/dbcsr_tensor_block.F:257 #6 0x55fa05f16d10 in __dbcsr_tensor_split_MOD_dbcsr_t_split_blocks_generic at /workspace/cp2k/exts/dbcsr/src/tensors/dbcsr_tensor_split.F:219 #7 0x55fa05f1b9fa in __dbcsr_tensor_split_MOD_dbcsr_t_make_compatible_blocks at /workspace/cp2k/exts/dbcsr/src/tensors/dbcsr_tensor_split.F:597 #8 0x55fa05f1f8c4 in dbcsr_t_copy_expert at /workspace/cp2k/exts/dbcsr/src/tensors/dbcsr_tensor.F:207 #9 0x55fa05f44adc in __dbcsr_tensor_MOD_dbcsr_t_copy at /workspace/cp2k/exts/dbcsr/src/tensors/dbcsr_tensor.F:135 #10 0x55fa051c4b88 in __mp2_integrals_MOD_mp2_ri_gpw_compute_in at /workspace/cp2k/src/mp2_integrals.F:905 #11 0x55fa05151ab8 in __mp2_gpw_MOD_mp2_gpw_main at /workspace/cp2k/src/mp2_gpw.F:430 #12 0x55fa04b98048 in __mp2_MOD_mp2_main at /workspace/cp2k/src/mp2.F:677 #13 0x55fa03f28414 in __qs_energy_MOD_qs_energies at /workspace/cp2k/src/qs_energy.F:91 #14 0x55fa049cd4e7 in __qs_force_MOD_qs_calc_energy_force at /workspace/cp2k/src/qs_force.F:117 #15 0x55fa04519fb1 in __force_env_methods_MOD_force_env_calc_energy_force at /workspace/cp2k/src/force_env_methods.F:271 #16 0x55fa038e8bac in cp2k_run at /workspace/cp2k/src/start/cp2k_runs.F:344 #17 0x55fa038ea624 in __cp2k_runs_MOD_run_input at /workspace/cp2k/src/start/cp2k_runs.F:982 #18 0x55fa038d6da0 in cp2k at /workspace/cp2k/src/start/cp2k.F:337 #19 0x55fa038a73fe in main at /workspace/cp2k/src/start/cp2k.F:44 EXIT CODE: 139 MEANING: RUNTIME FAIL xxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxx xxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxx /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-03-06_20-31-19/QS/regtest-rpa-cubic-scaling/Cubic_RPA_H2O_standard.inp.out *** WARNING in pw/ps_wavelet_methods.F:235 :: Density non-zero on the *** *** edges of the unit cell: wrong results in WAVELET solver *** 7 DIIS/Diag. 0.12E-02 0.2 0.00224208 -17.1690009419 2.09E-08 *** WARNING in pw/ps_wavelet_methods.F:235 :: Density non-zero on the *** *** edges of the unit cell: wrong results in WAVELET solver *** 8 DIIS/Diag. 0.13E-02 0.2 0.00061267 -17.1690010511 -1.09E-07 *** WARNING in pw/ps_wavelet_methods.F:235 :: Density non-zero on the *** *** edges of the unit cell: wrong results in WAVELET solver *** 9 DIIS/Diag. 0.93E-04 0.2 0.00006361 -17.1690017843 -7.33E-07 *** WARNING in pw/ps_wavelet_methods.F:235 :: Density non-zero on the *** *** edges of the unit cell: wrong results in WAVELET solver *** 10 DIIS/Diag. 0.28E-05 0.2 0.00000193 -17.1690017891 -4.76E-09 *** WARNING in pw/ps_wavelet_methods.F:235 :: Density non-zero on the *** *** edges of the unit cell: wrong results in WAVELET solver *** 11 DIIS/Diag. 0.10E-05 0.2 0.00000038 -17.1690017891 -3.55E-12 *** WARNING in pw/ps_wavelet_methods.F:235 :: Density non-zero on the *** *** edges of the unit cell: wrong results in WAVELET solver *** 12 DIIS/Diag. 0.14E-06 0.2 0.00000018 -17.1690017891 -2.31E-13 *** WARNING in pw/ps_wavelet_methods.F:235 :: Density non-zero on the *** *** edges of the unit cell: wrong results in WAVELET solver *** 13 DIIS/Diag. 0.26E-06 0.2 0.00000011 -17.1690017891 3.55E-14 *** WARNING in pw/ps_wavelet_methods.F:235 :: Density non-zero on the *** *** edges of the unit cell: wrong results in WAVELET solver *** 14 DIIS/Diag. 0.68E-07 0.2 0.00000001 -17.1690017891 -2.84E-14 *** SCF run converged in 14 steps *** Electronic density on regular grids: -7.9995760702 0.0004239298 Core density on regular grids: 8.0005078388 0.0005078388 Total charge density on r-space grids: 0.0009317686 Total charge density g-space grids: 0.0009317686 Overlap energy of the core charge distribution: 0.00000006273741 Self energy of the core charge distribution: -44.34715499673765 Core Hamiltonian energy: 12.94802073286472 Hartree energy: 18.48292281353356 Exchange-correlation energy: -4.25279040146249 Total energy: -17.16900178906445 !-----------------------------------------------------------------------------! Mulliken Population Analysis # Atom Element Kind Atomic population Net charge 1 O 1 6.373557 -0.373557 2 H 2 0.813222 0.186778 3 H 2 0.813221 0.186779 # Total charge 8.000000 0.000000 !-----------------------------------------------------------------------------! !-----------------------------------------------------------------------------! Hirshfeld Charges #Atom Element Kind Ref Charge Population Net charge 1 O 1 6.000 7.106 -1.106 2 H 2 1.000 0.446 0.554 3 H 2 1.000 0.446 0.554 Total Charge 0.001 !-----------------------------------------------------------------------------! *** WARNING in pw/ps_wavelet_methods.F:235 :: Density non-zero on the *** *** edges of the unit cell: wrong results in WAVELET solver *** RI-RPA section -------------- RI_INFO| RI metric: TRUNCATED RI_INFO| Cutoff Radius [angstrom]: 3.00 RI_INFO| Number of auxiliary basis functions: 83 GENERAL_INFO| Number of basis functions: 23 GENERAL_INFO| Number of occupied orbitals: 4 GENERAL_INFO| Number of virtual orbitals: 19 Program received signal SIGSEGV: Segmentation fault - invalid memory reference. Backtrace for this error: #0 0x7fde57e73ea7 in ??? #1 0x7fde57e730dd in ??? #2 0x7fde572c103f in ??? #3 0x7fde59bc5898 in ??? EXIT CODE: 139 MEANING: RUNTIME FAIL xxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxx xxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxx /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-03-06_20-31-19/QS/regtest-gw-cubic/G0W0_OH_PBE.inp.out Hirshfeld Charges #Atom Element Kind Ref Charge Population Spin moment Net charge 1 O 1 6.000 3.780 2.775 1.005 -0.554 2 H 2 1.000 0.220 0.225 -0.005 0.555 Total Charge 0.001 !-----------------------------------------------------------------------------! *** WARNING in pw/ps_wavelet_methods.F:235 :: Density non-zero on the *** *** edges of the unit cell: wrong results in WAVELET solver *** RI-RPA section -------------- *** WARNING in pw/ps_wavelet_methods.F:235 :: Density non-zero on the *** *** edges of the unit cell: wrong results in WAVELET solver *** HFX_MEM_INFO| Est. max. program size before HFX [MiB]: 185 HFX_MEM_INFO| Number of cart. primitive ERI's calculated: 366091 HFX_MEM_INFO| Number of sph. ERI's calculated: 50246 HFX_MEM_INFO| Number of sph. ERI's stored in-core: 50246 HFX_MEM_INFO| Number of sph. ERI's stored on disk: 0 HFX_MEM_INFO| Number of sph. ERI's calculated on the fly: 0 HFX_MEM_INFO| Total memory consumption ERI's RAM [MiB]: 1 HFX_MEM_INFO| Whereof max-vals [MiB]: 1 HFX_MEM_INFO| Total compression factor ERI's RAM: 4.09 HFX_MEM_INFO| Total memory consumption ERI's disk [MiB]: 0 HFX_MEM_INFO| Total compression factor ERI's disk: 0.00 HFX_MEM_INFO| Size of density/Fock matrix [MiB]: 0 HFX_MEM_INFO| Size of buffers [MiB]: 0 HFX_MEM_INFO| Est. max. program size after HFX [MiB]: 324 RI_INFO| RI metric: TRUNCATED RI_INFO| Cutoff Radius [angstrom]: 3.00 RI_INFO| Number of auxiliary basis functions: 69 GENERAL_INFO| Number of basis functions: 18 GENERAL_INFO| Number of occupied orbitals: 4 GENERAL_INFO| Number of virtual orbitals: 14 malloc_consolidate(): invalid chunk size Program received signal SIGABRT: Process abort signal. Backtrace for this error: #0 0x7f52382c1ea7 in ??? #1 0x7f52382c10dd in ??? #2 0x7f523770f03f in ??? #3 0x7f523770efb7 in ??? #4 0x7f5237710920 in ??? #5 0x7f5237759966 in ??? #6 0x7f52377609d9 in ??? #7 0x7f5237760c7d in ??? #8 0x7f5237764967 in ??? #9 0x7f52377673cc in ??? #10 0x55b55b72d492 in __dbcsr_ptr_util_MOD_mem_alloc_i at /workspace/cp2k/exts/dbcsr/src/data/dbcsr_ptr_util.F:343 #11 0x55b55b72d492 in __dbcsr_ptr_util_MOD_ensure_array_size_i at /workspace/cp2k/exts/dbcsr/src/data/dbcsr_ptr_util.F:264 #12 0x55b55b79b204 in __dbcsr_index_operations_MOD_dbcsr_addto_index_array at /workspace/cp2k/exts/dbcsr/src/block/dbcsr_index_operations.F:411 #13 0x55b55b9fe9e3 in __dbcsr_block_access_MOD_dbcsr_reserve_blocks at /workspace/cp2k/exts/dbcsr/src/block/dbcsr_block_access.F:613 #14 0x55b55b92a8a8 in __dbcsr_tas_base_MOD_dbcsr_tas_reserve_blocks_index at /workspace/cp2k/exts/dbcsr/src/tas/dbcsr_tas_base.F:760 #15 0x55b55b8d0315 in __dbcsr_tensor_block_MOD_dbcsr_t_reserve_blocks_index at /workspace/cp2k/exts/dbcsr/src/tensors/dbcsr_tensor_block.F:292 #16 0x55b55b8d0fa9 in __dbcsr_tensor_block_MOD_dbcsr_t_reserve_blocks_index_array at /workspace/cp2k/exts/dbcsr/src/tensors/dbcsr_tensor_block.F:257 #17 0x55b55b85fd10 in __dbcsr_tensor_split_MOD_dbcsr_t_split_blocks_generic at /workspace/cp2k/exts/dbcsr/src/tensors/dbcsr_tensor_split.F:219 #18 0x55b55b8649fa in __dbcsr_tensor_split_MOD_dbcsr_t_make_compatible_blocks at /workspace/cp2k/exts/dbcsr/src/tensors/dbcsr_tensor_split.F:597 #19 0x55b55b8688c4 in dbcsr_t_copy_expert at /workspace/cp2k/exts/dbcsr/src/tensors/dbcsr_tensor.F:207 #20 0x55b55b88dadc in __dbcsr_tensor_MOD_dbcsr_t_copy at /workspace/cp2k/exts/dbcsr/src/tensors/dbcsr_tensor.F:135 #21 0x55b55ab0db88 in __mp2_integrals_MOD_mp2_ri_gpw_compute_in at /workspace/cp2k/src/mp2_integrals.F:905 #22 0x55b55aa9aab8 in __mp2_gpw_MOD_mp2_gpw_main at /workspace/cp2k/src/mp2_gpw.F:430 #23 0x55b55a4e1048 in __mp2_MOD_mp2_main at /workspace/cp2k/src/mp2.F:677 #24 0x55b559871414 in __qs_energy_MOD_qs_energies at /workspace/cp2k/src/qs_energy.F:91 #25 0x55b55a3164e7 in __qs_force_MOD_qs_calc_energy_force at /workspace/cp2k/src/qs_force.F:117 #26 0x55b559e62fb1 in __force_env_methods_MOD_force_env_calc_energy_force at /workspace/cp2k/src/force_env_methods.F:271 #27 0x55b559231bac in cp2k_run at /workspace/cp2k/src/start/cp2k_runs.F:344 #28 0x55b559233624 in __cp2k_runs_MOD_run_input at /workspace/cp2k/src/start/cp2k_runs.F:982 #29 0x55b55921fda0 in cp2k at /workspace/cp2k/src/start/cp2k.F:337 #30 0x55b5591f03fe in main at /workspace/cp2k/src/start/cp2k.F:44 EXIT CODE: 134 MEANING: RUNTIME FAIL xxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxx xxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxx /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-03-06_20-31-19/QS/regtest-gw-cubic/G0W0_kpoints_from_Gamma.inp.out Total charge density on r-space grids: -0.0001290860 Total charge density g-space grids: -0.0001290860 Overlap energy of the core charge distribution: 0.00000000001377 Self energy of the core charge distribution: -44.34715499673765 Core Hamiltonian energy: 12.44997987456168 Hartree energy: 18.86944821386977 Exchange-correlation energy: -4.07342071490247 Total energy: -17.10114762319489 !-----------------------------------------------------------------------------! Mulliken Population Analysis # Atom Element Kind Atomic population Net charge 1 H 1 0.814005 0.185995 2 O 2 6.371989 -0.371989 3 H 1 0.814005 0.185995 # Total charge 8.000000 0.000000 !-----------------------------------------------------------------------------! !-----------------------------------------------------------------------------! Hirshfeld Charges #Atom Element Kind Ref Charge Population Net charge 1 H 1 1.000 0.487 0.513 2 O 2 6.000 7.024 -1.024 3 H 1 1.000 0.487 0.513 Total Charge 0.003 !-----------------------------------------------------------------------------! RI-RPA section -------------- KPOINT_INFO| Number of kpoints for V and W: 2 RI_INFO| RI metric: IDENTITY RI_INFO| Number of auxiliary basis functions: 83 GENERAL_INFO| Number of basis functions: 23 GENERAL_INFO| Number of occupied orbitals: 4 GENERAL_INFO| Number of virtual orbitals: 19 malloc_consolidate(): invalid chunk size Program received signal SIGABRT: Process abort signal. Backtrace for this error: #0 0x7fd820916ea7 in ??? #1 0x7fd8209160dd in ??? #2 0x7fd81fd6403f in ??? #3 0x7fd81fd63fb7 in ??? #4 0x7fd81fd65920 in ??? #5 0x7fd81fdae966 in ??? #6 0x7fd81fdb59d9 in ??? #7 0x7fd81fdb5c7d in ??? #8 0x7fd81fdb9967 in ??? #9 0x7fd81fdbc3cc in ??? #10 0x55d708f758b2 in __dbcsr_ptr_util_MOD_mem_alloc_d at /workspace/cp2k/exts/dbcsr/src/data/dbcsr_ptr_util.F:343 #11 0x55d708f758b2 in __dbcsr_ptr_util_MOD_ensure_array_size_d at /workspace/cp2k/exts/dbcsr/src/data/dbcsr_ptr_util.F:264 #12 0x55d709194e3c in __dbcsr_data_methods_MOD_dbcsr_data_ensure_size at /workspace/cp2k/exts/dbcsr/src/data/dbcsr_data_methods.F:351 #13 0x55d7092442a7 in __dbcsr_block_access_MOD_dbcsr_reserve_blocks at /workspace/cp2k/exts/dbcsr/src/block/dbcsr_block_access.F:621 #14 0x55d70916f8a8 in __dbcsr_tas_base_MOD_dbcsr_tas_reserve_blocks_index at /workspace/cp2k/exts/dbcsr/src/tas/dbcsr_tas_base.F:760 #15 0x55d709115315 in __dbcsr_tensor_block_MOD_dbcsr_t_reserve_blocks_index at /workspace/cp2k/exts/dbcsr/src/tensors/dbcsr_tensor_block.F:292 #16 0x55d709115fa9 in __dbcsr_tensor_block_MOD_dbcsr_t_reserve_blocks_index_array at /workspace/cp2k/exts/dbcsr/src/tensors/dbcsr_tensor_block.F:257 #17 0x55d7090a4d10 in __dbcsr_tensor_split_MOD_dbcsr_t_split_blocks_generic at /workspace/cp2k/exts/dbcsr/src/tensors/dbcsr_tensor_split.F:219 #18 0x55d7090a99fa in __dbcsr_tensor_split_MOD_dbcsr_t_make_compatible_blocks at /workspace/cp2k/exts/dbcsr/src/tensors/dbcsr_tensor_split.F:597 #19 0x55d7090ad8c4 in dbcsr_t_copy_expert at /workspace/cp2k/exts/dbcsr/src/tensors/dbcsr_tensor.F:207 #20 0x55d7090d2adc in __dbcsr_tensor_MOD_dbcsr_t_copy at /workspace/cp2k/exts/dbcsr/src/tensors/dbcsr_tensor.F:135 #21 0x55d708352b88 in __mp2_integrals_MOD_mp2_ri_gpw_compute_in at /workspace/cp2k/src/mp2_integrals.F:905 #22 0x55d7082dfab8 in __mp2_gpw_MOD_mp2_gpw_main at /workspace/cp2k/src/mp2_gpw.F:430 #23 0x55d707d26048 in __mp2_MOD_mp2_main at /workspace/cp2k/src/mp2.F:677 #24 0x55d7070b6414 in __qs_energy_MOD_qs_energies at /workspace/cp2k/src/qs_energy.F:91 #25 0x55d707b5b4e7 in __qs_force_MOD_qs_calc_energy_force at /workspace/cp2k/src/qs_force.F:117 #26 0x55d7076a7fb1 in __force_env_methods_MOD_force_env_calc_energy_force at /workspace/cp2k/src/force_env_methods.F:271 #27 0x55d706a76bac in cp2k_run at /workspace/cp2k/src/start/cp2k_runs.F:344 #28 0x55d706a78624 in __cp2k_runs_MOD_run_input at /workspace/cp2k/src/start/cp2k_runs.F:982 #29 0x55d706a64da0 in cp2k at /workspace/cp2k/src/start/cp2k.F:337 #30 0x55d706a353fe in main at /workspace/cp2k/src/start/cp2k.F:44 EXIT CODE: 134 MEANING: RUNTIME FAIL xxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxx xxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxx /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-03-06_20-31-19/QS/regtest-rpa-cubic-scaling/Cubic_RPA_H2O_check_filtering.inp.out Self energy of the core charge distribution: -44.34715499673765 Core Hamiltonian energy: 12.94802073286476 Hartree energy: 18.48292281353353 Exchange-correlation energy: -4.25279040146249 Total energy: -17.16900178906444 !-----------------------------------------------------------------------------! Mulliken Population Analysis # Atom Element Kind Atomic population Net charge 1 O 1 6.373557 -0.373557 2 H 2 0.813222 0.186778 3 H 2 0.813221 0.186779 # Total charge 8.000000 0.000000 !-----------------------------------------------------------------------------! !-----------------------------------------------------------------------------! Hirshfeld Charges #Atom Element Kind Ref Charge Population Net charge 1 O 1 6.000 7.106 -1.106 2 H 2 1.000 0.446 0.554 3 H 2 1.000 0.446 0.554 Total Charge 0.001 !-----------------------------------------------------------------------------! *** WARNING in pw/ps_wavelet_methods.F:235 :: Density non-zero on the *** *** edges of the unit cell: wrong results in WAVELET solver *** RI-RPA section -------------- RI_INFO| RI metric: TRUNCATED RI_INFO| Cutoff Radius [angstrom]: 3.00 RI_INFO| Number of auxiliary basis functions: 83 GENERAL_INFO| Number of basis functions: 23 GENERAL_INFO| Number of occupied orbitals: 4 GENERAL_INFO| Number of virtual orbitals: 19 malloc_consolidate(): invalid chunk size Program received signal SIGABRT: Process abort signal. Backtrace for this error: #0 0x7f3498831ea7 in ??? #1 0x7f34988310dd in ??? #2 0x7f3497c7f03f in ??? #3 0x7f3497c7efb7 in ??? #4 0x7f3497c80920 in ??? #5 0x7f3497cc9966 in ??? #6 0x7f3497cd09d9 in ??? #7 0x7f3497cd0c7d in ??? #8 0x7f3497cd4967 in ??? #9 0x7f3497cd73cc in ??? #10 0x55723b822492 in __dbcsr_ptr_util_MOD_mem_alloc_i at /workspace/cp2k/exts/dbcsr/src/data/dbcsr_ptr_util.F:343 #11 0x55723b822492 in __dbcsr_ptr_util_MOD_ensure_array_size_i at /workspace/cp2k/exts/dbcsr/src/data/dbcsr_ptr_util.F:264 #12 0x55723b890204 in __dbcsr_index_operations_MOD_dbcsr_addto_index_array at /workspace/cp2k/exts/dbcsr/src/block/dbcsr_index_operations.F:411 #13 0x55723baf39e3 in __dbcsr_block_access_MOD_dbcsr_reserve_blocks at /workspace/cp2k/exts/dbcsr/src/block/dbcsr_block_access.F:613 #14 0x55723ba1f8a8 in __dbcsr_tas_base_MOD_dbcsr_tas_reserve_blocks_index at /workspace/cp2k/exts/dbcsr/src/tas/dbcsr_tas_base.F:760 #15 0x55723b9c5315 in __dbcsr_tensor_block_MOD_dbcsr_t_reserve_blocks_index at /workspace/cp2k/exts/dbcsr/src/tensors/dbcsr_tensor_block.F:292 #16 0x55723b9c5fa9 in __dbcsr_tensor_block_MOD_dbcsr_t_reserve_blocks_index_array at /workspace/cp2k/exts/dbcsr/src/tensors/dbcsr_tensor_block.F:257 #17 0x55723b954d10 in __dbcsr_tensor_split_MOD_dbcsr_t_split_blocks_generic at /workspace/cp2k/exts/dbcsr/src/tensors/dbcsr_tensor_split.F:219 #18 0x55723b9599fa in __dbcsr_tensor_split_MOD_dbcsr_t_make_compatible_blocks at /workspace/cp2k/exts/dbcsr/src/tensors/dbcsr_tensor_split.F:597 #19 0x55723b95d8c4 in dbcsr_t_copy_expert at /workspace/cp2k/exts/dbcsr/src/tensors/dbcsr_tensor.F:207 #20 0x55723b982adc in __dbcsr_tensor_MOD_dbcsr_t_copy at /workspace/cp2k/exts/dbcsr/src/tensors/dbcsr_tensor.F:135 #21 0x55723ac02b88 in __mp2_integrals_MOD_mp2_ri_gpw_compute_in at /workspace/cp2k/src/mp2_integrals.F:905 #22 0x55723ab8fab8 in __mp2_gpw_MOD_mp2_gpw_main at /workspace/cp2k/src/mp2_gpw.F:430 #23 0x55723a5d6048 in __mp2_MOD_mp2_main at /workspace/cp2k/src/mp2.F:677 #24 0x557239966414 in __qs_energy_MOD_qs_energies at /workspace/cp2k/src/qs_energy.F:91 #25 0x55723a40b4e7 in __qs_force_MOD_qs_calc_energy_force at /workspace/cp2k/src/qs_force.F:117 #26 0x557239f57fb1 in __force_env_methods_MOD_force_env_calc_energy_force at /workspace/cp2k/src/force_env_methods.F:271 #27 0x557239326bac in cp2k_run at /workspace/cp2k/src/start/cp2k_runs.F:344 #28 0x557239328624 in __cp2k_runs_MOD_run_input at /workspace/cp2k/src/start/cp2k_runs.F:982 #29 0x557239314da0 in cp2k at /workspace/cp2k/src/start/cp2k.F:337 #30 0x5572392e53fe in main at /workspace/cp2k/src/start/cp2k.F:44 EXIT CODE: 134 MEANING: RUNTIME FAIL xxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxx xxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxx /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-03-06_20-31-19/QS/regtest-rpa-cubic-scaling/Cubic_RPA_2x_H2_check_filtering.inp.out 7 DIIS/Diag. 0.73E-04 0.2 0.00001351 -2.0540898616 -2.24E-08 8 DIIS/Diag. 0.89E-05 0.3 0.00000206 -2.0540898643 -2.72E-09 9 DIIS/Diag. 0.47E-09 0.3 3.6597E-10 -2.0540898644 -4.26E-11 *** SCF run converged in 9 steps *** Electronic density on regular grids: -4.0000136363 -0.0000136363 Core density on regular grids: 4.0020913270 0.0020913270 Total charge density on r-space grids: 0.0020776907 Total charge density g-space grids: 0.0020776907 Overlap energy of the core charge distribution: 0.00000000000000 Self energy of the core charge distribution: -5.64189583547756 Core Hamiltonian energy: 1.48361081620778 Hartree energy: 3.22654858003362 Exchange-correlation energy: -1.12235342515289 Total energy: -2.05408986438905 !-----------------------------------------------------------------------------! Mulliken Population Analysis # Atom Element Kind Atomic population Net charge 1 H 1 1.000000 0.000000 2 H 1 1.000000 -0.000000 3 H 1 1.000000 -0.000000 4 H 1 1.000000 0.000000 # Total charge 4.000000 -0.000000 !-----------------------------------------------------------------------------! !-----------------------------------------------------------------------------! Hirshfeld Charges #Atom Element Kind Ref Charge Population Net charge 1 H 1 1.000 0.904 0.096 2 H 1 1.000 0.904 0.096 3 H 1 1.000 0.904 0.096 4 H 1 1.000 0.904 0.096 Total Charge 0.384 !-----------------------------------------------------------------------------! RI-RPA section -------------- ERI_MME| Potential: Coulomb ERI_MME| Cutoff for ERIs [a.u.]: 118.2 ERI_MME| Number of terms in minimax approximation: 20 ERI_MME| Estimated absolute error for normalized Hermite-Gaussian basis ERI_MME| Minimax error: 1.45E-06 ERI_MME| Cutoff error: 2.10E-06 ERI_MME| Total error (minimax + cutoff): 3.55E-06 RI_INFO| RI metric: IDENTITY RI_INFO| Number of auxiliary basis functions: 56 GENERAL_INFO| Number of basis functions: 20 GENERAL_INFO| Number of occupied orbitals: 2 GENERAL_INFO| Number of virtual orbitals: 18 Program received signal SIGSEGV: Segmentation fault - invalid memory reference. Backtrace for this error: #0 0x7f501f067ea7 in ??? #1 0x7f501f0670dd in ??? #2 0x7f501e4b503f in ??? #3 0x5640700d077e in __dbcsr_tensor_index_MOD_permute_index at /workspace/cp2k/exts/dbcsr/src/tensors/dbcsr_tensor_index.F:393 #4 0x564070060f20 in dbcsr_t_permute_index at /workspace/cp2k/exts/dbcsr/src/tensors/dbcsr_tensor.F:1745 #5 0x564070062828 in dbcsr_t_copy_expert at /workspace/cp2k/exts/dbcsr/src/tensors/dbcsr_tensor.F:217 #6 0x564070088adc in __dbcsr_tensor_MOD_dbcsr_t_copy at /workspace/cp2k/exts/dbcsr/src/tensors/dbcsr_tensor.F:135 #7 0x56406f308b88 in __mp2_integrals_MOD_mp2_ri_gpw_compute_in at /workspace/cp2k/src/mp2_integrals.F:905 #8 0x56406f295ab8 in __mp2_gpw_MOD_mp2_gpw_main at /workspace/cp2k/src/mp2_gpw.F:430 #9 0x56406ecdc048 in __mp2_MOD_mp2_main at /workspace/cp2k/src/mp2.F:677 #10 0x56406e06c414 in __qs_energy_MOD_qs_energies at /workspace/cp2k/src/qs_energy.F:91 #11 0x56406eb114e7 in __qs_force_MOD_qs_calc_energy_force at /workspace/cp2k/src/qs_force.F:117 #12 0x56406e65dfb1 in __force_env_methods_MOD_force_env_calc_energy_force at /workspace/cp2k/src/force_env_methods.F:271 #13 0x56406da2cbac in cp2k_run at /workspace/cp2k/src/start/cp2k_runs.F:344 #14 0x56406da2e624 in __cp2k_runs_MOD_run_input at /workspace/cp2k/src/start/cp2k_runs.F:982 #15 0x56406da1ada0 in cp2k at /workspace/cp2k/src/start/cp2k.F:337 #16 0x56406d9eb3fe in main at /workspace/cp2k/src/start/cp2k.F:44 EXIT CODE: 139 MEANING: RUNTIME FAIL xxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxx xxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxx /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-03-06_20-31-19/QS/regtest-gw-cubic/G0W0_OH_PBE_svd.inp.out 1 O 1 6.000 3.780 2.775 1.005 -0.554 2 H 2 1.000 0.220 0.225 -0.005 0.555 Total Charge 0.001 !-----------------------------------------------------------------------------! *** WARNING in pw/ps_wavelet_methods.F:235 :: Density non-zero on the *** *** edges of the unit cell: wrong results in WAVELET solver *** RI-RPA section -------------- *** WARNING in pw/ps_wavelet_methods.F:235 :: Density non-zero on the *** *** edges of the unit cell: wrong results in WAVELET solver *** HFX_MEM_INFO| Est. max. program size before HFX [MiB]: 185 HFX_MEM_INFO| Number of cart. primitive ERI's calculated: 366091 HFX_MEM_INFO| Number of sph. ERI's calculated: 50246 HFX_MEM_INFO| Number of sph. ERI's stored in-core: 50246 HFX_MEM_INFO| Number of sph. ERI's stored on disk: 0 HFX_MEM_INFO| Number of sph. ERI's calculated on the fly: 0 HFX_MEM_INFO| Total memory consumption ERI's RAM [MiB]: 1 HFX_MEM_INFO| Whereof max-vals [MiB]: 1 HFX_MEM_INFO| Total compression factor ERI's RAM: 4.09 HFX_MEM_INFO| Total memory consumption ERI's disk [MiB]: 0 HFX_MEM_INFO| Total compression factor ERI's disk: 0.00 HFX_MEM_INFO| Size of density/Fock matrix [MiB]: 0 HFX_MEM_INFO| Size of buffers [MiB]: 0 HFX_MEM_INFO| Est. max. program size after HFX [MiB]: 325 RI_INFO| RI metric: TRUNCATED RI_INFO| Cutoff Radius [angstrom]: 3.00 RI_INFO| Condition number of the (P|Q): 1.30907E+05 RI_INFO| Number of neglected Eigenvalues of (P|Q) smaller than 1.0E-05: 0 RI_INFO| Number of auxiliary basis functions: 69 GENERAL_INFO| Number of basis functions: 18 GENERAL_INFO| Number of occupied orbitals: 4 GENERAL_INFO| Number of virtual orbitals: 14 RI_INFO| Reduced auxiliary basis set size: 69 malloc_consolidate(): invalid chunk size Program received signal SIGABRT: Process abort signal. Backtrace for this error: #0 0x7fb4af961ea7 in ??? #1 0x7fb4af9610dd in ??? #2 0x7fb4aedaf03f in ??? #3 0x7fb4aedaefb7 in ??? #4 0x7fb4aedb0920 in ??? #5 0x7fb4aedf9966 in ??? #6 0x7fb4aee009d9 in ??? #7 0x7fb4aee00c7d in ??? #8 0x7fb4aee04967 in ??? #9 0x7fb4aee073cc in ??? #10 0x55ce63127492 in __dbcsr_ptr_util_MOD_mem_alloc_i at /workspace/cp2k/exts/dbcsr/src/data/dbcsr_ptr_util.F:343 #11 0x55ce63127492 in __dbcsr_ptr_util_MOD_ensure_array_size_i at /workspace/cp2k/exts/dbcsr/src/data/dbcsr_ptr_util.F:264 #12 0x55ce63195204 in __dbcsr_index_operations_MOD_dbcsr_addto_index_array at /workspace/cp2k/exts/dbcsr/src/block/dbcsr_index_operations.F:411 #13 0x55ce633f89e3 in __dbcsr_block_access_MOD_dbcsr_reserve_blocks at /workspace/cp2k/exts/dbcsr/src/block/dbcsr_block_access.F:613 #14 0x55ce633248a8 in __dbcsr_tas_base_MOD_dbcsr_tas_reserve_blocks_index at /workspace/cp2k/exts/dbcsr/src/tas/dbcsr_tas_base.F:760 #15 0x55ce632ca315 in __dbcsr_tensor_block_MOD_dbcsr_t_reserve_blocks_index at /workspace/cp2k/exts/dbcsr/src/tensors/dbcsr_tensor_block.F:292 #16 0x55ce632cafa9 in __dbcsr_tensor_block_MOD_dbcsr_t_reserve_blocks_index_array at /workspace/cp2k/exts/dbcsr/src/tensors/dbcsr_tensor_block.F:257 #17 0x55ce63259d10 in __dbcsr_tensor_split_MOD_dbcsr_t_split_blocks_generic at /workspace/cp2k/exts/dbcsr/src/tensors/dbcsr_tensor_split.F:219 #18 0x55ce6325e9fa in __dbcsr_tensor_split_MOD_dbcsr_t_make_compatible_blocks at /workspace/cp2k/exts/dbcsr/src/tensors/dbcsr_tensor_split.F:597 #19 0x55ce632628c4 in dbcsr_t_copy_expert at /workspace/cp2k/exts/dbcsr/src/tensors/dbcsr_tensor.F:207 #20 0x55ce63287adc in __dbcsr_tensor_MOD_dbcsr_t_copy at /workspace/cp2k/exts/dbcsr/src/tensors/dbcsr_tensor.F:135 #21 0x55ce62507b88 in __mp2_integrals_MOD_mp2_ri_gpw_compute_in at /workspace/cp2k/src/mp2_integrals.F:905 #22 0x55ce62494ab8 in __mp2_gpw_MOD_mp2_gpw_main at /workspace/cp2k/src/mp2_gpw.F:430 #23 0x55ce61edb048 in __mp2_MOD_mp2_main at /workspace/cp2k/src/mp2.F:677 #24 0x55ce6126b414 in __qs_energy_MOD_qs_energies at /workspace/cp2k/src/qs_energy.F:91 #25 0x55ce61d104e7 in __qs_force_MOD_qs_calc_energy_force at /workspace/cp2k/src/qs_force.F:117 #26 0x55ce6185cfb1 in __force_env_methods_MOD_force_env_calc_energy_force at /workspace/cp2k/src/force_env_methods.F:271 #27 0x55ce60c2bbac in cp2k_run at /workspace/cp2k/src/start/cp2k_runs.F:344 #28 0x55ce60c2d624 in __cp2k_runs_MOD_run_input at /workspace/cp2k/src/start/cp2k_runs.F:982 #29 0x55ce60c19da0 in cp2k at /workspace/cp2k/src/start/cp2k.F:337 #30 0x55ce60bea3fe in main at /workspace/cp2k/src/start/cp2k.F:44 EXIT CODE: 134 MEANING: RUNTIME FAIL xxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxx xxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxx /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-03-06_20-31-19/QS/regtest-rpa-cubic-scaling/Cubic_RPA_CH3.inp.out Confinement :: 0.166544540437 Orbital energies State L Occupation Energy[a.u.] Energy[eV] 1 0 1.000 -0.187784 -5.109862 Total Electron Density at R=0: 0.222991 Spin 1 Re-scaling the density matrix to get the right number of electrons for spin 1 # Electrons Trace(P) Scaling factor 4 3.500 1.143 Spin 2 Re-scaling the density matrix to get the right number of electrons for spin 2 # Electrons Trace(P) Scaling factor 3 3.500 0.857 SCF WAVEFUNCTION OPTIMIZATION Step Update method Time Convergence Total energy Change ------------------------------------------------------------------------------ 1 P_Mix/Diag. 0.40E+00 0.4 0.31362146 -7.0759197535 -7.08E+00 2 P_Mix/Diag. 0.40E+00 0.3 0.14274562 -7.1931487799 -1.17E-01 3 P_Mix/Diag. 0.40E+00 0.3 0.08924018 -7.2627264758 -6.96E-02 4 DIIS/Diag. 0.93E-02 0.4 0.05320568 -7.3049161558 -4.22E-02 5 DIIS/Diag. 0.56E-02 0.3 0.00500363 -7.3696533291 -6.47E-02 6 DIIS/Diag. 0.14E-01 0.3 0.00814911 -7.3694597136 1.94E-04 7 DIIS/Diag. 0.91E-03 0.3 0.00082314 -7.3696922203 -2.33E-04 8 DIIS/Diag. 0.37E-03 0.3 0.00017316 -7.3696939347 -1.71E-06 9 DIIS/Diag. 0.90E-04 0.3 0.00006867 -7.3696941232 -1.88E-07 10 DIIS/Diag. 0.44E-04 0.3 0.00004066 -7.3696941361 -1.29E-08 11 DIIS/Diag. 0.20E-04 0.3 0.00001001 -7.3696941384 -2.27E-09 12 DIIS/Diag. 0.79E-05 0.3 0.00000591 -7.3696941388 -3.90E-10 13 DIIS/Diag. 0.19E-06 0.3 0.00000020 -7.3696941389 -9.34E-11 14 DIIS/Diag. 0.69E-07 0.4 0.00000005 -7.3696941389 -1.01E-13 *** SCF run converged in 14 steps *** Electronic density on regular grids: -7.0000037662 -0.0000037662 Core density on regular grids: 7.0004006549 0.0004006549 Total charge density on r-space grids: 0.0003968888 Total charge density g-space grids: 0.0003968888 Overlap energy of the core charge distribution: 0.00000033871289 Self energy of the core charge distribution: -17.56642980337338 Core Hamiltonian energy: 5.44572634899463 Hartree energy: 7.47692021457816 Exchange-correlation energy: -2.72591123777254 Total energy: -7.36969413886023 Integrated absolute spin density : 1.0704660453 Ideal and single determinant S**2 : 0.750000 0.753185 !-----------------------------------------------------------------------------! Mulliken Population Analysis # Atom Element Kind Atomic population (alpha,beta) Net charge Spin moment 1 C 1 2.765544 1.675045 -0.440589 1.090498 2 H 2 0.414813 0.448243 0.136945 -0.033430 3 H 2 0.409822 0.438356 0.151822 -0.028534 4 H 2 0.409822 0.438356 0.151822 -0.028534 # Total charge and spin 4.000000 3.000000 0.000000 1.000000 !-----------------------------------------------------------------------------! !-----------------------------------------------------------------------------! Hirshfeld Charges #Atom Element Kind Ref Charge Population Spin moment Net charge 1 C 1 4.000 3.186 2.176 1.010 -1.362 2 H 2 1.000 0.269 0.275 -0.006 0.456 3 H 2 1.000 0.271 0.273 -0.003 0.456 4 H 2 1.000 0.271 0.273 -0.003 0.456 Total Charge 0.005 !-----------------------------------------------------------------------------! RI-RPA section -------------- RI_INFO| RI metric: TRUNCATED RI_INFO| Cutoff Radius [angstrom]: 3.00 RI_INFO| Number of auxiliary basis functions: 97 GENERAL_INFO| Number of basis functions: 28 GENERAL_INFO| Number of occupied orbitals: 4 GENERAL_INFO| Number of virtual orbitals: 24 Program received signal SIGSEGV: Segmentation fault - invalid memory reference. Backtrace for this error: #0 0x7f6683f25ea7 in ??? #1 0x7f6683f250dd in ??? #2 0x7f668337303f in ??? #3 0x7f6685c778d3 in ??? EXIT CODE: 139 MEANING: RUNTIME FAIL xxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxx xxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxx /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-03-06_20-31-19/QS/regtest-rpa-cubic-scaling/Cubic_RPA_H2O_standard_svd.inp.out 7 DIIS/Diag. 0.12E-02 0.2 0.00224208 -17.1690009419 2.09E-08 *** WARNING in pw/ps_wavelet_methods.F:235 :: Density non-zero on the *** *** edges of the unit cell: wrong results in WAVELET solver *** 8 DIIS/Diag. 0.13E-02 0.2 0.00061267 -17.1690010511 -1.09E-07 *** WARNING in pw/ps_wavelet_methods.F:235 :: Density non-zero on the *** *** edges of the unit cell: wrong results in WAVELET solver *** 9 DIIS/Diag. 0.93E-04 0.2 0.00006361 -17.1690017843 -7.33E-07 *** WARNING in pw/ps_wavelet_methods.F:235 :: Density non-zero on the *** *** edges of the unit cell: wrong results in WAVELET solver *** 10 DIIS/Diag. 0.28E-05 0.2 0.00000193 -17.1690017891 -4.76E-09 *** WARNING in pw/ps_wavelet_methods.F:235 :: Density non-zero on the *** *** edges of the unit cell: wrong results in WAVELET solver *** 11 DIIS/Diag. 0.10E-05 0.2 0.00000038 -17.1690017891 -3.55E-12 *** WARNING in pw/ps_wavelet_methods.F:235 :: Density non-zero on the *** *** edges of the unit cell: wrong results in WAVELET solver *** 12 DIIS/Diag. 0.14E-06 0.2 0.00000018 -17.1690017891 -2.34E-13 *** WARNING in pw/ps_wavelet_methods.F:235 :: Density non-zero on the *** *** edges of the unit cell: wrong results in WAVELET solver *** 13 DIIS/Diag. 0.26E-06 0.2 0.00000011 -17.1690017891 2.84E-14 *** WARNING in pw/ps_wavelet_methods.F:235 :: Density non-zero on the *** *** edges of the unit cell: wrong results in WAVELET solver *** 14 DIIS/Diag. 0.68E-07 0.2 0.00000001 -17.1690017891 -1.78E-14 *** SCF run converged in 14 steps *** Electronic density on regular grids: -7.9995760702 0.0004239298 Core density on regular grids: 8.0005078388 0.0005078388 Total charge density on r-space grids: 0.0009317686 Total charge density g-space grids: 0.0009317686 Overlap energy of the core charge distribution: 0.00000006273741 Self energy of the core charge distribution: -44.34715499673765 Core Hamiltonian energy: 12.94802073286426 Hartree energy: 18.48292281353393 Exchange-correlation energy: -4.25279040146240 Total energy: -17.16900178906443 !-----------------------------------------------------------------------------! Mulliken Population Analysis # Atom Element Kind Atomic population Net charge 1 O 1 6.373557 -0.373557 2 H 2 0.813222 0.186778 3 H 2 0.813221 0.186779 # Total charge 8.000000 0.000000 !-----------------------------------------------------------------------------! !-----------------------------------------------------------------------------! Hirshfeld Charges #Atom Element Kind Ref Charge Population Net charge 1 O 1 6.000 7.106 -1.106 2 H 2 1.000 0.446 0.554 3 H 2 1.000 0.446 0.554 Total Charge 0.001 !-----------------------------------------------------------------------------! *** WARNING in pw/ps_wavelet_methods.F:235 :: Density non-zero on the *** *** edges of the unit cell: wrong results in WAVELET solver *** RI-RPA section -------------- RI_INFO| RI metric: TRUNCATED RI_INFO| Cutoff Radius [angstrom]: 3.00 RI_INFO| Condition number of the (P|Q): 2.95061E+04 RI_INFO| Number of neglected Eigenvalues of (P|Q) smaller than 1.0E-03: 1 RI_INFO| Number of auxiliary basis functions: 83 GENERAL_INFO| Number of basis functions: 23 GENERAL_INFO| Number of occupied orbitals: 4 GENERAL_INFO| Number of virtual orbitals: 19 RI_INFO| Reduced auxiliary basis set size: 82 Program received signal SIGSEGV: Segmentation fault - invalid memory reference. Backtrace for this error: #0 0x7f6be48b0ea7 in ??? #1 0x7f6be48b00dd in ??? #2 0x7f6be3cfe03f in ??? #3 0x7f6be66028d3 in ??? EXIT CODE: 139 MEANING: RUNTIME FAIL xxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxx xxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxx /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-03-06_20-31-19/QS/regtest-rpa-cubic-scaling/RPA_kpoints_H2O.inp.out Local Pseudopotential Energy :: -39.292417857691 Nonlocal Pseudopotential Energy :: 1.289631777775 Confinement :: 0.348743132735 Orbital energies State L Occupation Energy[a.u.] Energy[eV] 1 0 2.000 -0.862569 -23.471689 1 1 4.000 -0.315984 -8.598359 Total Electron Density at R=0: 0.000625 Re-scaling the density matrix to get the right number of electrons # Electrons Trace(P) Scaling factor 8 8.000 1.000 SCF WAVEFUNCTION OPTIMIZATION Step Update method Time Convergence Total energy Change ------------------------------------------------------------------------------ 1 P_Mix/Diag. 0.40E+00 0.3 0.34754498 -16.9308982135 -1.69E+01 2 P_Mix/Diag. 0.40E+00 0.3 0.27482450 -16.9728574009 -4.20E-02 3 P_Mix/Diag. 0.40E+00 0.3 0.11824954 -17.0017333288 -2.89E-02 4 P_Mix/Diag. 0.40E+00 0.3 0.08980365 -17.0198284161 -1.81E-02 5 P_Mix/Diag. 0.40E+00 0.3 0.03754975 -17.0308456371 -1.10E-02 6 P_Mix/Diag. 0.40E+00 0.3 0.03055452 -17.0374897218 -6.64E-03 7 P_Mix/Diag. 0.40E+00 0.3 0.01479538 -17.0414809998 -3.99E-03 8 P_Mix/Diag. 0.40E+00 0.3 0.01127246 -17.0438767985 -2.40E-03 9 P_Mix/Diag. 0.40E+00 0.3 0.00589759 -17.0453144585 -1.44E-03 10 P_Mix/Diag. 0.40E+00 0.3 0.00417262 -17.0461770583 -8.63E-04 11 P_Mix/Diag. 0.40E+00 0.3 0.00229791 -17.0466945936 -5.18E-04 12 P_Mix/Diag. 0.40E+00 0.3 0.00155066 -17.0470051013 -3.11E-04 13 P_Mix/Diag. 0.40E+00 0.3 0.00088335 -17.0471914009 -1.86E-04 14 P_Mix/Diag. 0.40E+00 0.3 0.00057733 -17.0473031789 -1.12E-04 15 P_Mix/Diag. 0.40E+00 0.3 0.00033630 -17.0473702453 -6.71E-05 16 P_Mix/Diag. 0.40E+00 0.3 0.00021506 -17.0474104850 -4.02E-05 17 P_Mix/Diag. 0.40E+00 0.2 0.00012713 -17.0474346288 -2.41E-05 18 P_Mix/Diag. 0.40E+00 0.3 0.00008008 -17.0474491151 -1.45E-05 19 P_Mix/Diag. 0.40E+00 0.4 0.00004780 -17.0474578068 -8.69E-06 20 P_Mix/Diag. 0.40E+00 0.3 0.00002980 -17.0474630219 -5.22E-06 21 P_Mix/Diag. 0.40E+00 0.3 0.00001790 -17.0474661510 -3.13E-06 22 P_Mix/Diag. 0.40E+00 0.3 0.00001108 -17.0474680284 -1.88E-06 23 P_Mix/Diag. 0.40E+00 0.3 0.00000668 -17.0474691548 -1.13E-06 *** SCF run converged in 23 steps *** Electronic density on regular grids: -7.9996400910 0.0003599090 Core density on regular grids: 8.0007806153 0.0007806153 Total charge density on r-space grids: 0.0011405243 Total charge density g-space grids: 0.0011405243 Overlap energy of the core charge distribution: 0.00000000001377 Self energy of the core charge distribution: -44.34715499673765 Core Hamiltonian energy: 12.41823174166047 Hartree energy: 18.95350009063070 Exchange-correlation energy: -4.07204599040162 Total energy: -17.04746915483432 !-----------------------------------------------------------------------------! Mulliken Population Analysis # Atom Element Kind Atomic population Net charge 1 H 1 0.816337 0.183663 2 O 2 6.367326 -0.367326 3 H 1 0.816337 0.183663 # Total charge 8.000000 -0.000000 !-----------------------------------------------------------------------------! !-----------------------------------------------------------------------------! Hirshfeld Charges #Atom Element Kind Ref Charge Population Net charge 1 H 1 1.000 0.488 0.512 2 O 2 6.000 7.020 -1.020 3 H 1 1.000 0.488 0.512 Total Charge 0.004 !-----------------------------------------------------------------------------! RI-RPA section -------------- RI_INFO| RI metric: IDENTITY RI_INFO| Number of auxiliary basis functions: 83 GENERAL_INFO| Number of basis functions: 23 GENERAL_INFO| Number of occupied orbitals: 4 GENERAL_INFO| Number of virtual orbitals: 19 Program received signal SIGSEGV: Segmentation fault - invalid memory reference. Backtrace for this error: #0 0x7f9f08c86ea7 in ??? #1 0x7f9f08c860dd in ??? #2 0x7f9f080d403f in ??? #3 0x7f9f0a9d88cb in ??? EXIT CODE: 139 MEANING: RUNTIME FAIL xxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxx xxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxx /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-03-06_20-31-19/QS/regtest-rpa-cubic-scaling/RPA_kpoints_H2O_batched.inp.out Core density on regular grids: 8.0007806153 0.0007806153 Total charge density on r-space grids: 0.0011405243 Total charge density g-space grids: 0.0011405243 Overlap energy of the core charge distribution: 0.00000000001377 Self energy of the core charge distribution: -44.34715499673765 Core Hamiltonian energy: 12.41823174166047 Hartree energy: 18.95350009063070 Exchange-correlation energy: -4.07204599040162 Total energy: -17.04746915483432 !-----------------------------------------------------------------------------! Mulliken Population Analysis # Atom Element Kind Atomic population Net charge 1 H 1 0.816337 0.183663 2 O 2 6.367326 -0.367326 3 H 1 0.816337 0.183663 # Total charge 8.000000 -0.000000 !-----------------------------------------------------------------------------! !-----------------------------------------------------------------------------! Hirshfeld Charges #Atom Element Kind Ref Charge Population Net charge 1 H 1 1.000 0.488 0.512 2 O 2 6.000 7.020 -1.020 3 H 1 1.000 0.488 0.512 Total Charge 0.004 !-----------------------------------------------------------------------------! RI-RPA section -------------- RI_INFO| RI metric: IDENTITY RI_INFO| Number of auxiliary basis functions: 83 GENERAL_INFO| Number of basis functions: 23 GENERAL_INFO| Number of occupied orbitals: 4 GENERAL_INFO| Number of virtual orbitals: 19 malloc_consolidate(): invalid chunk size Program received signal SIGABRT: Process abort signal. Backtrace for this error: #0 0x7f37bb87bea7 in ??? #1 0x7f37bb87b0dd in ??? #2 0x7f37bacc903f in ??? #3 0x7f37bacc8fb7 in ??? #4 0x7f37bacca920 in ??? #5 0x7f37bad13966 in ??? #6 0x7f37bad1a9d9 in ??? #7 0x7f37bad1ac7d in ??? #8 0x7f37bad1e967 in ??? #9 0x7f37bad213cc in ??? #10 0x5624865e58b2 in __dbcsr_ptr_util_MOD_mem_alloc_d at /workspace/cp2k/exts/dbcsr/src/data/dbcsr_ptr_util.F:343 #11 0x5624865e58b2 in __dbcsr_ptr_util_MOD_ensure_array_size_d at /workspace/cp2k/exts/dbcsr/src/data/dbcsr_ptr_util.F:264 #12 0x562486804e3c in __dbcsr_data_methods_MOD_dbcsr_data_ensure_size at /workspace/cp2k/exts/dbcsr/src/data/dbcsr_data_methods.F:351 #13 0x5624868b42a7 in __dbcsr_block_access_MOD_dbcsr_reserve_blocks at /workspace/cp2k/exts/dbcsr/src/block/dbcsr_block_access.F:621 #14 0x5624867df8a8 in __dbcsr_tas_base_MOD_dbcsr_tas_reserve_blocks_index at /workspace/cp2k/exts/dbcsr/src/tas/dbcsr_tas_base.F:760 #15 0x562486785315 in __dbcsr_tensor_block_MOD_dbcsr_t_reserve_blocks_index at /workspace/cp2k/exts/dbcsr/src/tensors/dbcsr_tensor_block.F:292 #16 0x562486785fa9 in __dbcsr_tensor_block_MOD_dbcsr_t_reserve_blocks_index_array at /workspace/cp2k/exts/dbcsr/src/tensors/dbcsr_tensor_block.F:257 #17 0x562486714d10 in __dbcsr_tensor_split_MOD_dbcsr_t_split_blocks_generic at /workspace/cp2k/exts/dbcsr/src/tensors/dbcsr_tensor_split.F:219 #18 0x5624867199fa in __dbcsr_tensor_split_MOD_dbcsr_t_make_compatible_blocks at /workspace/cp2k/exts/dbcsr/src/tensors/dbcsr_tensor_split.F:597 #19 0x56248671d8c4 in dbcsr_t_copy_expert at /workspace/cp2k/exts/dbcsr/src/tensors/dbcsr_tensor.F:207 #20 0x562486742adc in __dbcsr_tensor_MOD_dbcsr_t_copy at /workspace/cp2k/exts/dbcsr/src/tensors/dbcsr_tensor.F:135 #21 0x5624859c2b88 in __mp2_integrals_MOD_mp2_ri_gpw_compute_in at /workspace/cp2k/src/mp2_integrals.F:905 #22 0x56248594fab8 in __mp2_gpw_MOD_mp2_gpw_main at /workspace/cp2k/src/mp2_gpw.F:430 #23 0x562485396048 in __mp2_MOD_mp2_main at /workspace/cp2k/src/mp2.F:677 #24 0x562484726414 in __qs_energy_MOD_qs_energies at /workspace/cp2k/src/qs_energy.F:91 #25 0x5624851cb4e7 in __qs_force_MOD_qs_calc_energy_force at /workspace/cp2k/src/qs_force.F:117 #26 0x562484d17fb1 in __force_env_methods_MOD_force_env_calc_energy_force at /workspace/cp2k/src/force_env_methods.F:271 #27 0x5624840e6bac in cp2k_run at /workspace/cp2k/src/start/cp2k_runs.F:344 #28 0x5624840e8624 in __cp2k_runs_MOD_run_input at /workspace/cp2k/src/start/cp2k_runs.F:982 #29 0x5624840d4da0 in cp2k at /workspace/cp2k/src/start/cp2k.F:337 #30 0x5624840a53fe in main at /workspace/cp2k/src/start/cp2k.F:44 EXIT CODE: 134 MEANING: RUNTIME FAIL xxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxx xxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxx /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-03-06_20-31-19/QS/regtest-rpa-cubic-scaling/RPA_kpoints_from_Gamma_H2O.inp.out 4 P_Mix/Diag. 0.40E+00 0.2 0.08980365 -17.0198284161 -1.81E-02 5 DIIS/Diag. 0.27E-01 0.2 0.03721062 -17.0308456370 -1.10E-02 6 DIIS/Diag. 0.15E-01 0.2 0.00050123 -17.0474187056 -1.66E-02 7 DIIS/Diag. 0.14E-01 0.2 0.00111071 -17.0474253467 -6.64E-06 8 DIIS/Diag. 0.16E-01 0.2 0.00599444 -17.0474032909 2.21E-05 9 DIIS/Diag. 0.87E-02 0.2 0.00298130 -17.0474475611 -4.43E-05 10 DIIS/Diag. 0.24E-03 0.2 0.00007155 -17.0474708198 -2.33E-05 11 DIIS/Diag. 0.20E-04 0.2 0.00000801 -17.0474708443 -2.45E-08 *** SCF run converged in 11 steps *** Electronic density on regular grids: -7.9996400953 0.0003599047 Core density on regular grids: 8.0007806153 0.0007806153 Total charge density on r-space grids: 0.0011405199 Total charge density g-space grids: 0.0011405199 Overlap energy of the core charge distribution: 0.00000000001377 Self energy of the core charge distribution: -44.34715499673765 Core Hamiltonian energy: 12.41822955951448 Hartree energy: 18.95350175329143 Exchange-correlation energy: -4.07204716037891 Total energy: -17.04747084429689 !-----------------------------------------------------------------------------! Mulliken Population Analysis # Atom Element Kind Atomic population Net charge 1 H 1 0.816337 0.183663 2 O 2 6.367326 -0.367326 3 H 1 0.816337 0.183663 # Total charge 8.000000 -0.000000 !-----------------------------------------------------------------------------! !-----------------------------------------------------------------------------! Hirshfeld Charges #Atom Element Kind Ref Charge Population Net charge 1 H 1 1.000 0.488 0.512 2 O 2 6.000 7.020 -1.020 3 H 1 1.000 0.488 0.512 Total Charge 0.004 !-----------------------------------------------------------------------------! RI-RPA section -------------- KPOINT_INFO| Number of kpoints for V and W: 32 RI_INFO| RI metric: IDENTITY RI_INFO| Number of auxiliary basis functions: 83 GENERAL_INFO| Number of basis functions: 23 GENERAL_INFO| Number of occupied orbitals: 4 GENERAL_INFO| Number of virtual orbitals: 19 malloc_consolidate(): invalid chunk size Program received signal SIGABRT: Process abort signal. Backtrace for this error: #0 0x7f567efa8ea7 in ??? #1 0x7f567efa80dd in ??? #2 0x7f567e3f603f in ??? #3 0x7f567e3f5fb7 in ??? #4 0x7f567e3f7920 in ??? #5 0x7f567e440966 in ??? #6 0x7f567e4479d9 in ??? #7 0x7f567e447c7d in ??? #8 0x7f567e44b967 in ??? #9 0x7f567e44e3cc in ??? #10 0x560778376269 in __dbcsr_tensor_split_MOD_dbcsr_t_split_blocks_generic at /workspace/cp2k/exts/dbcsr/src/tensors/dbcsr_tensor_split.F:194 #11 0x56077837b9fa in __dbcsr_tensor_split_MOD_dbcsr_t_make_compatible_blocks at /workspace/cp2k/exts/dbcsr/src/tensors/dbcsr_tensor_split.F:597 #12 0x56077837f8c4 in dbcsr_t_copy_expert at /workspace/cp2k/exts/dbcsr/src/tensors/dbcsr_tensor.F:207 #13 0x5607783a4adc in __dbcsr_tensor_MOD_dbcsr_t_copy at /workspace/cp2k/exts/dbcsr/src/tensors/dbcsr_tensor.F:135 #14 0x560777624b88 in __mp2_integrals_MOD_mp2_ri_gpw_compute_in at /workspace/cp2k/src/mp2_integrals.F:905 #15 0x5607775b1ab8 in __mp2_gpw_MOD_mp2_gpw_main at /workspace/cp2k/src/mp2_gpw.F:430 #16 0x560776ff8048 in __mp2_MOD_mp2_main at /workspace/cp2k/src/mp2.F:677 #17 0x560776388414 in __qs_energy_MOD_qs_energies at /workspace/cp2k/src/qs_energy.F:91 #18 0x560776e2d4e7 in __qs_force_MOD_qs_calc_energy_force at /workspace/cp2k/src/qs_force.F:117 #19 0x560776979fb1 in __force_env_methods_MOD_force_env_calc_energy_force at /workspace/cp2k/src/force_env_methods.F:271 #20 0x560775d48bac in cp2k_run at /workspace/cp2k/src/start/cp2k_runs.F:344 #21 0x560775d4a624 in __cp2k_runs_MOD_run_input at /workspace/cp2k/src/start/cp2k_runs.F:982 #22 0x560775d36da0 in cp2k at /workspace/cp2k/src/start/cp2k.F:337 #23 0x560775d073fe in main at /workspace/cp2k/src/start/cp2k.F:44 EXIT CODE: 134 MEANING: RUNTIME FAIL xxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxx xxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxx /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-03-06_20-31-19/QS/regtest-hfx-ri/H2O-hfx-coulomb.inp.out PW_GRID| Information for grid number 2 PW_GRID| Number of the reference grid 1 PW_GRID| Cutoff [a.u.] 50.0 PW_GRID| spherical cutoff: NO PW_GRID| Bounds 1 -16 15 Points: 32 PW_GRID| Bounds 2 -16 15 Points: 32 PW_GRID| Bounds 3 -16 15 Points: 32 PW_GRID| Volume element (a.u.^3) 0.2574E-01 Volume (a.u.^3) 843.5418 PW_GRID| Grid span FULLSPACE PW_GRID| Information for grid number 3 PW_GRID| Number of the reference grid 2 PW_GRID| Cutoff [a.u.] 16.7 PW_GRID| spherical cutoff: NO PW_GRID| Bounds 1 -9 8 Points: 18 PW_GRID| Bounds 2 -9 8 Points: 18 PW_GRID| Bounds 3 -9 8 Points: 18 PW_GRID| Volume element (a.u.^3) 0.1446 Volume (a.u.^3) 843.5418 PW_GRID| Grid span FULLSPACE PW_GRID| Information for grid number 4 PW_GRID| Number of the reference grid 2 PW_GRID| Cutoff [a.u.] 5.6 PW_GRID| spherical cutoff: NO PW_GRID| Bounds 1 -6 5 Points: 12 PW_GRID| Bounds 2 -6 5 Points: 12 PW_GRID| Bounds 3 -6 5 Points: 12 PW_GRID| Volume element (a.u.^3) 0.4882 Volume (a.u.^3) 843.5418 PW_GRID| Grid span FULLSPACE PW_GRID| Information for grid number 5 PW_GRID| Number of the reference grid 2 PW_GRID| Cutoff [a.u.] 1.9 PW_GRID| spherical cutoff: NO PW_GRID| Bounds 1 -3 2 Points: 6 PW_GRID| Bounds 2 -3 2 Points: 6 PW_GRID| Bounds 3 -3 2 Points: 6 PW_GRID| Volume element (a.u.^3) 3.905 Volume (a.u.^3) 843.5418 PW_GRID| Grid span FULLSPACE POISSON| Solver Martyna-Tuckerman (MT) POISSON| MT| Alpha 7.000 POISSON| MT| Relative cutoff 2.0 POISSON| Periodicity NONE RS_GRID| Information for grid number 2 RS_GRID| Bounds 1 -16 15 Points: 32 RS_GRID| Bounds 2 -16 15 Points: 32 RS_GRID| Bounds 3 -16 15 Points: 32 RS_GRID| Information for grid number 3 RS_GRID| Bounds 1 -9 8 Points: 18 RS_GRID| Bounds 2 -9 8 Points: 18 RS_GRID| Bounds 3 -9 8 Points: 18 RS_GRID| Information for grid number 4 RS_GRID| Bounds 1 -6 5 Points: 12 RS_GRID| Bounds 2 -6 5 Points: 12 RS_GRID| Bounds 3 -6 5 Points: 12 RS_GRID| Information for grid number 5 RS_GRID| Bounds 1 -3 2 Points: 6 RS_GRID| Bounds 2 -3 2 Points: 6 RS_GRID| Bounds 3 -3 2 Points: 6 malloc_consolidate(): invalid chunk size Program received signal SIGABRT: Process abort signal. Backtrace for this error: #0 0x7f60b8d6eea7 in ??? #1 0x7f60b8d6e0dd in ??? #2 0x7f60b81bc03f in ??? #3 0x7f60b81bbfb7 in ??? #4 0x7f60b81bd920 in ??? #5 0x7f60b8206966 in ??? #6 0x7f60b820d9d9 in ??? #7 0x7f60b820dc7d in ??? #8 0x7f60b8211967 in ??? #9 0x7f60b82143cc in ??? #10 0x563417190f9e in hfx_ri_init at /workspace/cp2k/src/hfx_types.F:1343 #11 0x563417190f9e in hfx_ri_init_read_input at /workspace/cp2k/src/hfx_types.F:1175 #12 0x563417190f9e in hfx_ri_init_read_input_from_hfx at /workspace/cp2k/src/hfx_types.F:1071 #13 0x563417190f9e in __hfx_types_MOD_hfx_create at /workspace/cp2k/src/hfx_types.F:977 #14 0x563416905697 in __qs_environment_MOD_qs_init at /workspace/cp2k/src/qs_environment.F:413 #15 0x563416602109 in __f77_interface_MOD_create_force_env at /workspace/cp2k/src/f77_interface.F:775 #16 0x563415d6f91f in cp2k_run at /workspace/cp2k/src/start/cp2k_runs.F:296 #17 0x563415d73624 in __cp2k_runs_MOD_run_input at /workspace/cp2k/src/start/cp2k_runs.F:982 #18 0x563415d5fda0 in cp2k at /workspace/cp2k/src/start/cp2k.F:337 #19 0x563415d303fe in main at /workspace/cp2k/src/start/cp2k.F:44 EXIT CODE: 134 MEANING: RUNTIME FAIL xxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxx xxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxx /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-03-06_20-31-19/QS/regtest-hfx-ri/H2O-hfx-identity.inp.out PW_GRID| Grid span FULLSPACE PW_GRID| Information for grid number 2 PW_GRID| Number of the reference grid 1 PW_GRID| Cutoff [a.u.] 50.0 PW_GRID| spherical cutoff: NO PW_GRID| Bounds 1 -16 15 Points: 32 PW_GRID| Bounds 2 -16 15 Points: 32 PW_GRID| Bounds 3 -16 15 Points: 32 PW_GRID| Volume element (a.u.^3) 0.2574E-01 Volume (a.u.^3) 843.5418 PW_GRID| Grid span FULLSPACE PW_GRID| Information for grid number 3 PW_GRID| Number of the reference grid 2 PW_GRID| Cutoff [a.u.] 16.7 PW_GRID| spherical cutoff: NO PW_GRID| Bounds 1 -9 8 Points: 18 PW_GRID| Bounds 2 -9 8 Points: 18 PW_GRID| Bounds 3 -9 8 Points: 18 PW_GRID| Volume element (a.u.^3) 0.1446 Volume (a.u.^3) 843.5418 PW_GRID| Grid span FULLSPACE PW_GRID| Information for grid number 4 PW_GRID| Number of the reference grid 2 PW_GRID| Cutoff [a.u.] 5.6 PW_GRID| spherical cutoff: NO PW_GRID| Bounds 1 -6 5 Points: 12 PW_GRID| Bounds 2 -6 5 Points: 12 PW_GRID| Bounds 3 -6 5 Points: 12 PW_GRID| Volume element (a.u.^3) 0.4882 Volume (a.u.^3) 843.5418 PW_GRID| Grid span FULLSPACE PW_GRID| Information for grid number 5 PW_GRID| Number of the reference grid 2 PW_GRID| Cutoff [a.u.] 1.9 PW_GRID| spherical cutoff: NO PW_GRID| Bounds 1 -3 2 Points: 6 PW_GRID| Bounds 2 -3 2 Points: 6 PW_GRID| Bounds 3 -3 2 Points: 6 PW_GRID| Volume element (a.u.^3) 3.905 Volume (a.u.^3) 843.5418 PW_GRID| Grid span FULLSPACE POISSON| Solver Martyna-Tuckerman (MT) POISSON| MT| Alpha 7.000 POISSON| MT| Relative cutoff 2.0 POISSON| Periodicity NONE RS_GRID| Information for grid number 2 RS_GRID| Bounds 1 -16 15 Points: 32 RS_GRID| Bounds 2 -16 15 Points: 32 RS_GRID| Bounds 3 -16 15 Points: 32 RS_GRID| Information for grid number 3 RS_GRID| Bounds 1 -9 8 Points: 18 RS_GRID| Bounds 2 -9 8 Points: 18 RS_GRID| Bounds 3 -9 8 Points: 18 RS_GRID| Information for grid number 4 RS_GRID| Bounds 1 -6 5 Points: 12 RS_GRID| Bounds 2 -6 5 Points: 12 RS_GRID| Bounds 3 -6 5 Points: 12 RS_GRID| Information for grid number 5 RS_GRID| Bounds 1 -3 2 Points: 6 RS_GRID| Bounds 2 -3 2 Points: 6 RS_GRID| Bounds 3 -3 2 Points: 6 malloc_consolidate(): invalid chunk size Program received signal SIGABRT: Process abort signal. Backtrace for this error: #0 0x7f856b482ea7 in ??? #1 0x7f856b4820dd in ??? #2 0x7f856a8d003f in ??? #3 0x7f856a8cffb7 in ??? #4 0x7f856a8d1920 in ??? #5 0x7f856a91a966 in ??? #6 0x7f856a9219d9 in ??? #7 0x7f856a921c7d in ??? #8 0x7f856a925967 in ??? #9 0x7f856a9283cc in ??? #10 0x7f856b4823c4 in ??? #11 0x7f856b54454b in ??? #12 0x7f856b552d47 in ??? #13 0x561308307618 in hfx_print_info at /workspace/cp2k/src/hfx_types.F:2675 #14 0x561308327421 in __hfx_types_MOD_hfx_create at /workspace/cp2k/src/hfx_types.F:985 #15 0x561307a99697 in __qs_environment_MOD_qs_init at /workspace/cp2k/src/qs_environment.F:413 #16 0x561307796109 in __f77_interface_MOD_create_force_env at /workspace/cp2k/src/f77_interface.F:775 #17 0x561306f0391f in cp2k_run at /workspace/cp2k/src/start/cp2k_runs.F:296 #18 0x561306f07624 in __cp2k_runs_MOD_run_input at /workspace/cp2k/src/start/cp2k_runs.F:982 #19 0x561306ef3da0 in cp2k at /workspace/cp2k/src/start/cp2k.F:337 #20 0x561306ec43fe in main at /workspace/cp2k/src/start/cp2k.F:44 EXIT CODE: 134 MEANING: RUNTIME FAIL xxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxx xxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxx /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-03-06_20-31-19/QS/regtest-hfx-ri/H2O-hfx-periodic-ri-truncated.inp.out PW_GRID| Volume element (a.u.^3) 0.2574E-01 Volume (a.u.^3) 843.5418 PW_GRID| Grid span FULLSPACE PW_GRID| Information for grid number 3 PW_GRID| Number of the reference grid 1 PW_GRID| Cutoff [a.u.] 16.7 PW_GRID| spherical cutoff: NO PW_GRID| Bounds 1 -9 8 Points: 18 PW_GRID| Bounds 2 -9 8 Points: 18 PW_GRID| Bounds 3 -9 8 Points: 18 PW_GRID| Volume element (a.u.^3) 0.1446 Volume (a.u.^3) 843.5418 PW_GRID| Grid span FULLSPACE PW_GRID| Information for grid number 4 PW_GRID| Number of the reference grid 1 PW_GRID| Cutoff [a.u.] 5.6 PW_GRID| spherical cutoff: NO PW_GRID| Bounds 1 -6 5 Points: 12 PW_GRID| Bounds 2 -6 5 Points: 12 PW_GRID| Bounds 3 -6 5 Points: 12 PW_GRID| Volume element (a.u.^3) 0.4882 Volume (a.u.^3) 843.5418 PW_GRID| Grid span FULLSPACE POISSON| Solver PERIODIC POISSON| Periodicity XYZ RS_GRID| Information for grid number 1 RS_GRID| Bounds 1 -27 26 Points: 54 RS_GRID| Bounds 2 -27 26 Points: 54 RS_GRID| Bounds 3 -27 26 Points: 54 RS_GRID| Information for grid number 2 RS_GRID| Bounds 1 -16 15 Points: 32 RS_GRID| Bounds 2 -16 15 Points: 32 RS_GRID| Bounds 3 -16 15 Points: 32 RS_GRID| Information for grid number 3 RS_GRID| Bounds 1 -9 8 Points: 18 RS_GRID| Bounds 2 -9 8 Points: 18 RS_GRID| Bounds 3 -9 8 Points: 18 RS_GRID| Information for grid number 4 RS_GRID| Bounds 1 -6 5 Points: 12 RS_GRID| Bounds 2 -6 5 Points: 12 RS_GRID| Bounds 3 -6 5 Points: 12 *** WARNING in hfx_types.F:1968 :: Periodic Hartree Fock calculation *** *** requested with use of a truncated or shortrange potential. The cutoff *** *** radius is larger than half the minimal cell dimension. This may lead *** *** to unphysical total energies. Reduce the cutoff radius in order to *** *** avoid possible problems. *** corrupted double-linked list Program received signal SIGABRT: Process abort signal. Backtrace for this error: #0 0x7fbfadb15ea7 in ??? #1 0x7fbfadb150dd in ??? #2 0x7fbfacf6303f in ??? #3 0x7fbfacf62fb7 in ??? #4 0x7fbfacf64920 in ??? #5 0x7fbfacfad966 in ??? #6 0x7fbfacfb49d9 in ??? #7 0x7fbfacfb9238 in ??? #8 0x7fbfacfbb3cc in ??? #9 0x5639fdfbf442 in __dbcsr_array_list_methods_MOD_create_array_list at /workspace/cp2k/exts/dbcsr/src/tensors/dbcsr_array_list_methods.F:100 #10 0x5639fdfc055c in __dbcsr_array_list_methods_MOD_array_sublist at /workspace/cp2k/exts/dbcsr/src/tensors/dbcsr_array_list_methods.F:132 #11 0x5639fe02e716 in new_dbcsr_tas_dist_t at /workspace/cp2k/exts/dbcsr/src/tensors/dbcsr_tensor_types.F:242 #12 0x5639fe035a30 in __dbcsr_tensor_types_MOD_dbcsr_t_distribution_new_expert at /workspace/cp2k/exts/dbcsr/src/tensors/dbcsr_tensor_types.F:642 #13 0x5639fe038b79 in dbcsr_t_distribution_remap at /workspace/cp2k/exts/dbcsr/src/tensors/dbcsr_tensor_types.F:1320 #14 0x5639fe038b79 in __dbcsr_tensor_types_MOD_dbcsr_t_create_new at /workspace/cp2k/exts/dbcsr/src/tensors/dbcsr_tensor_types.F:783 #15 0x5639fd10388f in __qs_tensors_types_MOD_create_2c_tensor at /workspace/cp2k/src/qs_tensors_types.F:405 #16 0x5639fcd7fc70 in hfx_ri_init at /workspace/cp2k/src/hfx_types.F:1347 #17 0x5639fcd7fc70 in hfx_ri_init_read_input at /workspace/cp2k/src/hfx_types.F:1175 #18 0x5639fcd7fc70 in hfx_ri_init_read_input_from_hfx at /workspace/cp2k/src/hfx_types.F:1071 #19 0x5639fcd7fc70 in __hfx_types_MOD_hfx_create at /workspace/cp2k/src/hfx_types.F:977 #20 0x5639fc4f3697 in __qs_environment_MOD_qs_init at /workspace/cp2k/src/qs_environment.F:413 #21 0x5639fc1f0109 in __f77_interface_MOD_create_force_env at /workspace/cp2k/src/f77_interface.F:775 #22 0x5639fb95d91f in cp2k_run at /workspace/cp2k/src/start/cp2k_runs.F:296 #23 0x5639fb961624 in __cp2k_runs_MOD_run_input at /workspace/cp2k/src/start/cp2k_runs.F:982 #24 0x5639fb94dda0 in cp2k at /workspace/cp2k/src/start/cp2k.F:337 #25 0x5639fb91e3fe in main at /workspace/cp2k/src/start/cp2k.F:44 EXIT CODE: 134 MEANING: RUNTIME FAIL xxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxx xxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxx /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-03-06_20-31-19/QS/regtest-hfx-ri/H2O-hybrid-b3lyp.inp.out PW_GRID| Grid span FULLSPACE PW_GRID| Information for grid number 2 PW_GRID| Number of the reference grid 1 PW_GRID| Cutoff [a.u.] 125.0 PW_GRID| spherical cutoff: NO PW_GRID| Bounds 1 -30 29 Points: 60 PW_GRID| Bounds 2 -30 29 Points: 60 PW_GRID| Bounds 3 -30 29 Points: 60 PW_GRID| Volume element (a.u.^3) 0.6748E-02 Volume (a.u.^3) 1457.6403 PW_GRID| Grid span FULLSPACE PW_GRID| Information for grid number 3 PW_GRID| Number of the reference grid 2 PW_GRID| Cutoff [a.u.] 41.7 PW_GRID| spherical cutoff: NO PW_GRID| Bounds 1 -18 17 Points: 36 PW_GRID| Bounds 2 -18 17 Points: 36 PW_GRID| Bounds 3 -18 17 Points: 36 PW_GRID| Volume element (a.u.^3) 0.3124E-01 Volume (a.u.^3) 1457.6403 PW_GRID| Grid span FULLSPACE PW_GRID| Information for grid number 4 PW_GRID| Number of the reference grid 2 PW_GRID| Cutoff [a.u.] 13.9 PW_GRID| spherical cutoff: NO PW_GRID| Bounds 1 -10 9 Points: 20 PW_GRID| Bounds 2 -10 9 Points: 20 PW_GRID| Bounds 3 -10 9 Points: 20 PW_GRID| Volume element (a.u.^3) 0.1822 Volume (a.u.^3) 1457.6403 PW_GRID| Grid span FULLSPACE PW_GRID| Information for grid number 5 PW_GRID| Number of the reference grid 2 PW_GRID| Cutoff [a.u.] 4.6 PW_GRID| spherical cutoff: NO PW_GRID| Bounds 1 -6 5 Points: 12 PW_GRID| Bounds 2 -6 5 Points: 12 PW_GRID| Bounds 3 -6 5 Points: 12 PW_GRID| Volume element (a.u.^3) 0.8435 Volume (a.u.^3) 1457.6403 PW_GRID| Grid span FULLSPACE POISSON| Solver Martyna-Tuckerman (MT) POISSON| MT| Alpha 7.000 POISSON| MT| Relative cutoff 2.0 POISSON| Periodicity NONE RS_GRID| Information for grid number 2 RS_GRID| Bounds 1 -30 29 Points: 60 RS_GRID| Bounds 2 -30 29 Points: 60 RS_GRID| Bounds 3 -30 29 Points: 60 RS_GRID| Information for grid number 3 RS_GRID| Bounds 1 -18 17 Points: 36 RS_GRID| Bounds 2 -18 17 Points: 36 RS_GRID| Bounds 3 -18 17 Points: 36 RS_GRID| Information for grid number 4 RS_GRID| Bounds 1 -10 9 Points: 20 RS_GRID| Bounds 2 -10 9 Points: 20 RS_GRID| Bounds 3 -10 9 Points: 20 RS_GRID| Information for grid number 5 RS_GRID| Bounds 1 -6 5 Points: 12 RS_GRID| Bounds 2 -6 5 Points: 12 RS_GRID| Bounds 3 -6 5 Points: 12 malloc_consolidate(): invalid chunk size Program received signal SIGABRT: Process abort signal. Backtrace for this error: #0 0x7f99414a9ea7 in ??? #1 0x7f99414a90dd in ??? #2 0x7f99408f703f in ??? #3 0x7f99408f6fb7 in ??? #4 0x7f99408f8920 in ??? #5 0x7f9940941966 in ??? #6 0x7f99409489d9 in ??? #7 0x7f9940948c7d in ??? #8 0x7f994094c967 in ??? #9 0x7f994094f3cc in ??? #10 0x7f99414a93c4 in ??? #11 0x7f994156b54b in ??? #12 0x7f9941579d47 in ??? #13 0x55ca73a35618 in hfx_print_info at /workspace/cp2k/src/hfx_types.F:2675 #14 0x55ca73a55421 in __hfx_types_MOD_hfx_create at /workspace/cp2k/src/hfx_types.F:985 #15 0x55ca731c7697 in __qs_environment_MOD_qs_init at /workspace/cp2k/src/qs_environment.F:413 #16 0x55ca72ec4109 in __f77_interface_MOD_create_force_env at /workspace/cp2k/src/f77_interface.F:775 #17 0x55ca7263191f in cp2k_run at /workspace/cp2k/src/start/cp2k_runs.F:296 #18 0x55ca72635624 in __cp2k_runs_MOD_run_input at /workspace/cp2k/src/start/cp2k_runs.F:982 #19 0x55ca72621da0 in cp2k at /workspace/cp2k/src/start/cp2k.F:337 #20 0x55ca725f23fe in main at /workspace/cp2k/src/start/cp2k.F:44 EXIT CODE: 134 MEANING: RUNTIME FAIL xxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxx xxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxx /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-03-06_20-31-19/QS/regtest-hfx-ri/CH-hfx-ri-mo.inp.out level_shift [a.u.]: 0.00 -------------------------------------------------------- No outer SCF PW_GRID| Information for grid number 1 PW_GRID| Cutoff [a.u.] 100.0 PW_GRID| spherical cutoff: NO PW_GRID| Bounds 1 -22 22 Points: 45 PW_GRID| Bounds 2 -22 22 Points: 45 PW_GRID| Bounds 3 -22 22 Points: 45 PW_GRID| Volume element (a.u.^3) 0.9257E-02 Volume (a.u.^3) 843.5418 PW_GRID| Grid span FULLSPACE PW_GRID| Information for grid number 2 PW_GRID| Number of the reference grid 1 PW_GRID| Cutoff [a.u.] 33.3 PW_GRID| spherical cutoff: NO PW_GRID| Bounds 1 -12 12 Points: 25 PW_GRID| Bounds 2 -12 12 Points: 25 PW_GRID| Bounds 3 -12 12 Points: 25 PW_GRID| Volume element (a.u.^3) 0.5399E-01 Volume (a.u.^3) 843.5418 PW_GRID| Grid span FULLSPACE PW_GRID| Information for grid number 3 PW_GRID| Number of the reference grid 1 PW_GRID| Cutoff [a.u.] 11.1 PW_GRID| spherical cutoff: NO PW_GRID| Bounds 1 -7 7 Points: 15 PW_GRID| Bounds 2 -7 7 Points: 15 PW_GRID| Bounds 3 -7 7 Points: 15 PW_GRID| Volume element (a.u.^3) 0.2499 Volume (a.u.^3) 843.5418 PW_GRID| Grid span FULLSPACE PW_GRID| Information for grid number 4 PW_GRID| Number of the reference grid 1 PW_GRID| Cutoff [a.u.] 3.7 PW_GRID| spherical cutoff: NO PW_GRID| Bounds 1 -4 4 Points: 9 PW_GRID| Bounds 2 -4 4 Points: 9 PW_GRID| Bounds 3 -4 4 Points: 9 PW_GRID| Volume element (a.u.^3) 1.157 Volume (a.u.^3) 843.5418 PW_GRID| Grid span FULLSPACE POISSON| Solver PERIODIC POISSON| Periodicity XYZ RS_GRID| Information for grid number 1 RS_GRID| Bounds 1 -22 22 Points: 45 RS_GRID| Bounds 2 -22 22 Points: 45 RS_GRID| Bounds 3 -22 22 Points: 45 RS_GRID| Information for grid number 2 RS_GRID| Bounds 1 -12 12 Points: 25 RS_GRID| Bounds 2 -12 12 Points: 25 RS_GRID| Bounds 3 -12 12 Points: 25 RS_GRID| Information for grid number 3 RS_GRID| Bounds 1 -7 7 Points: 15 RS_GRID| Bounds 2 -7 7 Points: 15 RS_GRID| Bounds 3 -7 7 Points: 15 RS_GRID| Information for grid number 4 RS_GRID| Bounds 1 -4 4 Points: 9 RS_GRID| Bounds 2 -4 4 Points: 9 RS_GRID| Bounds 3 -4 4 Points: 9 malloc_consolidate(): invalid chunk size Program received signal SIGABRT: Process abort signal. Backtrace for this error: #0 0x7ff29f64aea7 in ??? #1 0x7ff29f64a0dd in ??? #2 0x7ff29ea9803f in ??? #3 0x7ff29ea97fb7 in ??? #4 0x7ff29ea99920 in ??? #5 0x7ff29eae2966 in ??? #6 0x7ff29eae99d9 in ??? #7 0x7ff29eae9c7d in ??? #8 0x7ff29eaed967 in ??? #9 0x7ff29eaf03cc in ??? #10 0x559ef7c53550 in hfx_ri_init at /workspace/cp2k/src/hfx_types.F:1361 #11 0x559ef7c53550 in hfx_ri_init_read_input at /workspace/cp2k/src/hfx_types.F:1175 #12 0x559ef7c53550 in hfx_ri_init_read_input_from_hfx at /workspace/cp2k/src/hfx_types.F:1071 #13 0x559ef7c53550 in __hfx_types_MOD_hfx_create at /workspace/cp2k/src/hfx_types.F:977 #14 0x559ef73c3697 in __qs_environment_MOD_qs_init at /workspace/cp2k/src/qs_environment.F:413 #15 0x559ef70c0109 in __f77_interface_MOD_create_force_env at /workspace/cp2k/src/f77_interface.F:775 #16 0x559ef682d91f in cp2k_run at /workspace/cp2k/src/start/cp2k_runs.F:296 #17 0x559ef6831624 in __cp2k_runs_MOD_run_input at /workspace/cp2k/src/start/cp2k_runs.F:982 #18 0x559ef681dda0 in cp2k at /workspace/cp2k/src/start/cp2k.F:337 #19 0x559ef67ee3fe in main at /workspace/cp2k/src/start/cp2k.F:44 EXIT CODE: 134 MEANING: RUNTIME FAIL xxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxx xxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxx /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-03-06_20-31-19/QS/regtest-hfx-ri/CH-hfx-ri-rho.inp.out Mixing method: DIRECT_P_MIXING -------------------------------------------------------- No outer SCF PW_GRID| Information for grid number 1 PW_GRID| Cutoff [a.u.] 150.0 PW_GRID| spherical cutoff: NO PW_GRID| Bounds 1 -27 26 Points: 54 PW_GRID| Bounds 2 -27 26 Points: 54 PW_GRID| Bounds 3 -27 26 Points: 54 PW_GRID| Volume element (a.u.^3) 0.5357E-02 Volume (a.u.^3) 843.5418 PW_GRID| Grid span FULLSPACE PW_GRID| Information for grid number 2 PW_GRID| Number of the reference grid 1 PW_GRID| Cutoff [a.u.] 50.0 PW_GRID| spherical cutoff: NO PW_GRID| Bounds 1 -16 15 Points: 32 PW_GRID| Bounds 2 -16 15 Points: 32 PW_GRID| Bounds 3 -16 15 Points: 32 PW_GRID| Volume element (a.u.^3) 0.2574E-01 Volume (a.u.^3) 843.5418 PW_GRID| Grid span FULLSPACE PW_GRID| Information for grid number 3 PW_GRID| Number of the reference grid 1 PW_GRID| Cutoff [a.u.] 16.7 PW_GRID| spherical cutoff: NO PW_GRID| Bounds 1 -9 8 Points: 18 PW_GRID| Bounds 2 -9 8 Points: 18 PW_GRID| Bounds 3 -9 8 Points: 18 PW_GRID| Volume element (a.u.^3) 0.1446 Volume (a.u.^3) 843.5418 PW_GRID| Grid span FULLSPACE PW_GRID| Information for grid number 4 PW_GRID| Number of the reference grid 1 PW_GRID| Cutoff [a.u.] 5.6 PW_GRID| spherical cutoff: NO PW_GRID| Bounds 1 -6 5 Points: 12 PW_GRID| Bounds 2 -6 5 Points: 12 PW_GRID| Bounds 3 -6 5 Points: 12 PW_GRID| Volume element (a.u.^3) 0.4882 Volume (a.u.^3) 843.5418 PW_GRID| Grid span FULLSPACE POISSON| Solver PERIODIC POISSON| Periodicity XYZ RS_GRID| Information for grid number 1 RS_GRID| Bounds 1 -27 26 Points: 54 RS_GRID| Bounds 2 -27 26 Points: 54 RS_GRID| Bounds 3 -27 26 Points: 54 RS_GRID| Information for grid number 2 RS_GRID| Bounds 1 -16 15 Points: 32 RS_GRID| Bounds 2 -16 15 Points: 32 RS_GRID| Bounds 3 -16 15 Points: 32 RS_GRID| Information for grid number 3 RS_GRID| Bounds 1 -9 8 Points: 18 RS_GRID| Bounds 2 -9 8 Points: 18 RS_GRID| Bounds 3 -9 8 Points: 18 RS_GRID| Information for grid number 4 RS_GRID| Bounds 1 -6 5 Points: 12 RS_GRID| Bounds 2 -6 5 Points: 12 RS_GRID| Bounds 3 -6 5 Points: 12 malloc_consolidate(): invalid chunk size Program received signal SIGABRT: Process abort signal. Backtrace for this error: #0 0x7f959e0caea7 in ??? #1 0x7f959e0ca0dd in ??? #2 0x7f959d51803f in ??? #3 0x7f959d517fb7 in ??? #4 0x7f959d519920 in ??? #5 0x7f959d562966 in ??? #6 0x7f959d5699d9 in ??? #7 0x7f959d569c7d in ??? #8 0x7f959d56d967 in ??? #9 0x7f959d5703cc in ??? #10 0x55c424115f9e in hfx_ri_init at /workspace/cp2k/src/hfx_types.F:1343 #11 0x55c424115f9e in hfx_ri_init_read_input at /workspace/cp2k/src/hfx_types.F:1175 #12 0x55c424115f9e in hfx_ri_init_read_input_from_hfx at /workspace/cp2k/src/hfx_types.F:1071 #13 0x55c424115f9e in __hfx_types_MOD_hfx_create at /workspace/cp2k/src/hfx_types.F:977 #14 0x55c42388a697 in __qs_environment_MOD_qs_init at /workspace/cp2k/src/qs_environment.F:413 #15 0x55c423587109 in __f77_interface_MOD_create_force_env at /workspace/cp2k/src/f77_interface.F:775 #16 0x55c422cf491f in cp2k_run at /workspace/cp2k/src/start/cp2k_runs.F:296 #17 0x55c422cf8624 in __cp2k_runs_MOD_run_input at /workspace/cp2k/src/start/cp2k_runs.F:982 #18 0x55c422ce4da0 in cp2k at /workspace/cp2k/src/start/cp2k.F:337 #19 0x55c422cb53fe in main at /workspace/cp2k/src/start/cp2k.F:44 EXIT CODE: 134 MEANING: RUNTIME FAIL xxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxx xxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxx /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-03-06_20-31-19/QS/regtest-hfx-ri/CH3-ADMM.inp.out PW_GRID| Information for grid number 2 PW_GRID| Number of the reference grid 1 PW_GRID| Cutoff [a.u.] 50.0 PW_GRID| spherical cutoff: NO PW_GRID| Bounds 1 -27 26 Points: 54 PW_GRID| Bounds 2 -27 26 Points: 54 PW_GRID| Bounds 3 -27 26 Points: 54 PW_GRID| Volume element (a.u.^3) 0.2194E-01 Volume (a.u.^3) 3455.1473 PW_GRID| Grid span FULLSPACE PW_GRID| Information for grid number 3 PW_GRID| Number of the reference grid 2 PW_GRID| Cutoff [a.u.] 16.7 PW_GRID| spherical cutoff: NO PW_GRID| Bounds 1 -13 13 Points: 27 PW_GRID| Bounds 2 -13 13 Points: 27 PW_GRID| Bounds 3 -13 13 Points: 27 PW_GRID| Volume element (a.u.^3) 0.1755 Volume (a.u.^3) 3455.1473 PW_GRID| Grid span FULLSPACE PW_GRID| Information for grid number 4 PW_GRID| Number of the reference grid 2 PW_GRID| Cutoff [a.u.] 5.6 PW_GRID| spherical cutoff: NO PW_GRID| Bounds 1 -9 8 Points: 18 PW_GRID| Bounds 2 -9 8 Points: 18 PW_GRID| Bounds 3 -9 8 Points: 18 PW_GRID| Volume element (a.u.^3) 0.5924 Volume (a.u.^3) 3455.1473 PW_GRID| Grid span FULLSPACE PW_GRID| Information for grid number 5 PW_GRID| Number of the reference grid 2 PW_GRID| Cutoff [a.u.] 1.9 PW_GRID| spherical cutoff: NO PW_GRID| Bounds 1 -4 4 Points: 9 PW_GRID| Bounds 2 -4 4 Points: 9 PW_GRID| Bounds 3 -4 4 Points: 9 PW_GRID| Volume element (a.u.^3) 4.740 Volume (a.u.^3) 3455.1473 PW_GRID| Grid span FULLSPACE POISSON| Solver Martyna-Tuckerman (MT) POISSON| MT| Alpha 7.000 POISSON| MT| Relative cutoff 2.0 POISSON| Periodicity NONE RS_GRID| Information for grid number 2 RS_GRID| Bounds 1 -27 26 Points: 54 RS_GRID| Bounds 2 -27 26 Points: 54 RS_GRID| Bounds 3 -27 26 Points: 54 RS_GRID| Information for grid number 3 RS_GRID| Bounds 1 -13 13 Points: 27 RS_GRID| Bounds 2 -13 13 Points: 27 RS_GRID| Bounds 3 -13 13 Points: 27 RS_GRID| Information for grid number 4 RS_GRID| Bounds 1 -9 8 Points: 18 RS_GRID| Bounds 2 -9 8 Points: 18 RS_GRID| Bounds 3 -9 8 Points: 18 RS_GRID| Information for grid number 5 RS_GRID| Bounds 1 -4 4 Points: 9 RS_GRID| Bounds 2 -4 4 Points: 9 RS_GRID| Bounds 3 -4 4 Points: 9 malloc_consolidate(): invalid chunk size Program received signal SIGABRT: Process abort signal. Backtrace for this error: #0 0x7f2f84ff5ea7 in ??? #1 0x7f2f84ff50dd in ??? #2 0x7f2f8444303f in ??? #3 0x7f2f84442fb7 in ??? #4 0x7f2f84444920 in ??? #5 0x7f2f8448d966 in ??? #6 0x7f2f844949d9 in ??? #7 0x7f2f84494c7d in ??? #8 0x7f2f84498967 in ??? #9 0x7f2f8449b3cc in ??? #10 0x55bd667cff9e in hfx_ri_init at /workspace/cp2k/src/hfx_types.F:1343 #11 0x55bd667cff9e in hfx_ri_init_read_input at /workspace/cp2k/src/hfx_types.F:1175 #12 0x55bd667cff9e in hfx_ri_init_read_input_from_hfx at /workspace/cp2k/src/hfx_types.F:1071 #13 0x55bd667cff9e in __hfx_types_MOD_hfx_create at /workspace/cp2k/src/hfx_types.F:977 #14 0x55bd65f44697 in __qs_environment_MOD_qs_init at /workspace/cp2k/src/qs_environment.F:413 #15 0x55bd65c41109 in __f77_interface_MOD_create_force_env at /workspace/cp2k/src/f77_interface.F:775 #16 0x55bd653ae91f in cp2k_run at /workspace/cp2k/src/start/cp2k_runs.F:296 #17 0x55bd653b2624 in __cp2k_runs_MOD_run_input at /workspace/cp2k/src/start/cp2k_runs.F:982 #18 0x55bd6539eda0 in cp2k at /workspace/cp2k/src/start/cp2k.F:337 #19 0x55bd6536f3fe in main at /workspace/cp2k/src/start/cp2k.F:44 EXIT CODE: 134 MEANING: RUNTIME FAIL xxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxx xxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxx /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-03-06_20-31-19/QS/regtest-hfx-ri/CH3-hfx-converged.inp.out PW_GRID| Information for grid number 2 PW_GRID| Number of the reference grid 1 PW_GRID| Cutoff [a.u.] 150.0 PW_GRID| spherical cutoff: NO PW_GRID| Bounds 1 -45 44 Points: 90 PW_GRID| Bounds 2 -45 44 Points: 90 PW_GRID| Bounds 3 -45 44 Points: 90 PW_GRID| Volume element (a.u.^3) 0.4740E-02 Volume (a.u.^3) 3455.1473 PW_GRID| Grid span FULLSPACE PW_GRID| Information for grid number 3 PW_GRID| Number of the reference grid 2 PW_GRID| Cutoff [a.u.] 50.0 PW_GRID| spherical cutoff: NO PW_GRID| Bounds 1 -27 26 Points: 54 PW_GRID| Bounds 2 -27 26 Points: 54 PW_GRID| Bounds 3 -27 26 Points: 54 PW_GRID| Volume element (a.u.^3) 0.2194E-01 Volume (a.u.^3) 3455.1473 PW_GRID| Grid span FULLSPACE PW_GRID| Information for grid number 4 PW_GRID| Number of the reference grid 2 PW_GRID| Cutoff [a.u.] 16.7 PW_GRID| spherical cutoff: NO PW_GRID| Bounds 1 -13 13 Points: 27 PW_GRID| Bounds 2 -13 13 Points: 27 PW_GRID| Bounds 3 -13 13 Points: 27 PW_GRID| Volume element (a.u.^3) 0.1755 Volume (a.u.^3) 3455.1473 PW_GRID| Grid span FULLSPACE PW_GRID| Information for grid number 5 PW_GRID| Number of the reference grid 2 PW_GRID| Cutoff [a.u.] 5.6 PW_GRID| spherical cutoff: NO PW_GRID| Bounds 1 -9 8 Points: 18 PW_GRID| Bounds 2 -9 8 Points: 18 PW_GRID| Bounds 3 -9 8 Points: 18 PW_GRID| Volume element (a.u.^3) 0.5924 Volume (a.u.^3) 3455.1473 PW_GRID| Grid span FULLSPACE POISSON| Solver Martyna-Tuckerman (MT) POISSON| MT| Alpha 7.000 POISSON| MT| Relative cutoff 2.0 POISSON| Periodicity NONE RS_GRID| Information for grid number 2 RS_GRID| Bounds 1 -45 44 Points: 90 RS_GRID| Bounds 2 -45 44 Points: 90 RS_GRID| Bounds 3 -45 44 Points: 90 RS_GRID| Information for grid number 3 RS_GRID| Bounds 1 -27 26 Points: 54 RS_GRID| Bounds 2 -27 26 Points: 54 RS_GRID| Bounds 3 -27 26 Points: 54 RS_GRID| Information for grid number 4 RS_GRID| Bounds 1 -13 13 Points: 27 RS_GRID| Bounds 2 -13 13 Points: 27 RS_GRID| Bounds 3 -13 13 Points: 27 RS_GRID| Information for grid number 5 RS_GRID| Bounds 1 -9 8 Points: 18 RS_GRID| Bounds 2 -9 8 Points: 18 RS_GRID| Bounds 3 -9 8 Points: 18 malloc_consolidate(): invalid chunk size Program received signal SIGABRT: Process abort signal. Backtrace for this error: #0 0x7f9ab6a99ea7 in ??? #1 0x7f9ab6a990dd in ??? #2 0x7f9ab5ee703f in ??? #3 0x7f9ab5ee6fb7 in ??? #4 0x7f9ab5ee8920 in ??? #5 0x7f9ab5f31966 in ??? #6 0x7f9ab5f389d9 in ??? #7 0x7f9ab5f38c7d in ??? #8 0x7f9ab5f3c967 in ??? #9 0x7f9ab5f3f3cc in ??? #10 0x55712e5bbf9e in hfx_ri_init at /workspace/cp2k/src/hfx_types.F:1343 #11 0x55712e5bbf9e in hfx_ri_init_read_input at /workspace/cp2k/src/hfx_types.F:1175 #12 0x55712e5bbf9e in hfx_ri_init_read_input_from_hfx at /workspace/cp2k/src/hfx_types.F:1071 #13 0x55712e5bbf9e in __hfx_types_MOD_hfx_create at /workspace/cp2k/src/hfx_types.F:977 #14 0x55712dd30697 in __qs_environment_MOD_qs_init at /workspace/cp2k/src/qs_environment.F:413 #15 0x55712da2d109 in __f77_interface_MOD_create_force_env at /workspace/cp2k/src/f77_interface.F:775 #16 0x55712d19a91f in cp2k_run at /workspace/cp2k/src/start/cp2k_runs.F:296 #17 0x55712d19e624 in __cp2k_runs_MOD_run_input at /workspace/cp2k/src/start/cp2k_runs.F:982 #18 0x55712d18ada0 in cp2k at /workspace/cp2k/src/start/cp2k.F:337 #19 0x55712d15b3fe in main at /workspace/cp2k/src/start/cp2k.F:44 EXIT CODE: 134 MEANING: RUNTIME FAIL xxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxx xxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxx /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-03-06_20-31-19/QS/regtest-hfx-ri/Ne-hybrid-periodic-shortrange.inp.out PW_GRID| Number of the reference grid 1 PW_GRID| Cutoff [a.u.] 11.1 PW_GRID| spherical cutoff: NO PW_GRID| Bounds 1 -9 8 Points: 18 PW_GRID| Bounds 2 -9 8 Points: 18 PW_GRID| Bounds 3 -18 17 Points: 36 PW_GRID| Volume element (a.u.^3) 0.2499 Volume (a.u.^3) 2915.2805 PW_GRID| Grid span FULLSPACE PW_GRID| Information for grid number 4 PW_GRID| Number of the reference grid 1 PW_GRID| Cutoff [a.u.] 3.7 PW_GRID| spherical cutoff: NO PW_GRID| Bounds 1 -4 4 Points: 9 PW_GRID| Bounds 2 -4 4 Points: 9 PW_GRID| Bounds 3 -10 9 Points: 20 PW_GRID| Volume element (a.u.^3) 1.800 Volume (a.u.^3) 2915.2805 PW_GRID| Grid span FULLSPACE POISSON| Solver PERIODIC POISSON| Periodicity XYZ RS_GRID| Information for grid number 1 RS_GRID| Bounds 1 -27 26 Points: 54 RS_GRID| Bounds 2 -27 26 Points: 54 RS_GRID| Bounds 3 -54 53 Points: 108 RS_GRID| Information for grid number 2 RS_GRID| Bounds 1 -15 14 Points: 30 RS_GRID| Bounds 2 -15 14 Points: 30 RS_GRID| Bounds 3 -30 29 Points: 60 RS_GRID| Information for grid number 3 RS_GRID| Bounds 1 -9 8 Points: 18 RS_GRID| Bounds 2 -9 8 Points: 18 RS_GRID| Bounds 3 -18 17 Points: 36 RS_GRID| Information for grid number 4 RS_GRID| Bounds 1 -4 4 Points: 9 RS_GRID| Bounds 2 -4 4 Points: 9 RS_GRID| Bounds 3 -10 9 Points: 20 *** WARNING in hfx_types.F:1968 :: Periodic Hartree Fock calculation *** *** requested with use of a truncated or shortrange potential. The cutoff *** *** radius is larger than half the minimal cell dimension. This may lead *** *** to unphysical total energies. Reduce the cutoff radius in order to *** *** avoid possible problems. *** corrupted double-linked list Program received signal SIGABRT: Process abort signal. Backtrace for this error: #0 0x7f48700dcea7 in ??? #1 0x7f48700dc0dd in ??? #2 0x7f486f52a03f in ??? #3 0x7f486f529fb7 in ??? #4 0x7f486f52b920 in ??? #5 0x7f486f574966 in ??? #6 0x7f486f57b9d9 in ??? #7 0x7f486f580238 in ??? #8 0x7f486f5823cc in ??? #9 0x55a3f20f1b68 in __list_callstackentry_MOD_list_callstackentry_push at /workspace/cp2k/src/common/list_callstackentry.F:25 #10 0x55a3f20ef731 in __timings_MOD_timeset_handler at /workspace/cp2k/src/common/timings.F:259 #11 0x55a3f228af17 in __dbcsr_mpiwrap_MOD_mp_cart_create at /workspace/cp2k/exts/dbcsr/src/mpi/dbcsr_mpiwrap.F:940 #12 0x55a3f2467f48 in __dbcsr_tas_split_MOD_dbcsr_tas_create_split_rows_or_cols at /workspace/cp2k/exts/dbcsr/src/tas/dbcsr_tas_split.F:129 #13 0x55a3f24681d7 in __dbcsr_tas_split_MOD_dbcsr_tas_create_split at /workspace/cp2k/exts/dbcsr/src/tas/dbcsr_tas_split.F:362 #14 0x55a3f246d5a8 in __dbcsr_tas_base_MOD_dbcsr_tas_distribution_new at /workspace/cp2k/exts/dbcsr/src/tas/dbcsr_tas_base.F:397 #15 0x55a3f2448e0b in __dbcsr_tensor_types_MOD_dbcsr_t_distribution_new_expert at /workspace/cp2k/exts/dbcsr/src/tensors/dbcsr_tensor_types.F:657 #16 0x55a3f2454e76 in __dbcsr_tensor_types_MOD_dbcsr_t_distribution_new at /workspace/cp2k/exts/dbcsr/src/tensors/dbcsr_tensor_types.F:580 #17 0x55a3f151571b in __qs_tensors_types_MOD_create_2c_tensor at /workspace/cp2k/src/qs_tensors_types.F:404 #18 0x55a3f1191c70 in hfx_ri_init at /workspace/cp2k/src/hfx_types.F:1347 #19 0x55a3f1191c70 in hfx_ri_init_read_input at /workspace/cp2k/src/hfx_types.F:1175 #20 0x55a3f1191c70 in hfx_ri_init_read_input_from_hfx at /workspace/cp2k/src/hfx_types.F:1071 #21 0x55a3f1191c70 in __hfx_types_MOD_hfx_create at /workspace/cp2k/src/hfx_types.F:977 #22 0x55a3f0905697 in __qs_environment_MOD_qs_init at /workspace/cp2k/src/qs_environment.F:413 #23 0x55a3f0602109 in __f77_interface_MOD_create_force_env at /workspace/cp2k/src/f77_interface.F:775 #24 0x55a3efd6f91f in cp2k_run at /workspace/cp2k/src/start/cp2k_runs.F:296 #25 0x55a3efd73624 in __cp2k_runs_MOD_run_input at /workspace/cp2k/src/start/cp2k_runs.F:982 #26 0x55a3efd5fda0 in cp2k at /workspace/cp2k/src/start/cp2k.F:337 #27 0x55a3efd303fe in main at /workspace/cp2k/src/start/cp2k.F:44 EXIT CODE: 134 MEANING: RUNTIME FAIL xxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxx xxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxx /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-03-06_20-31-19/QS/regtest-ri-laplace-mp2-cubic/RI_laplace_cubic_MP2_H2O.inp.out *** WARNING in pw/ps_wavelet_methods.F:235 :: Density non-zero on the *** *** edges of the unit cell: wrong results in WAVELET solver *** *** WARNING in pw/ps_wavelet_methods.F:235 :: Density non-zero on the *** *** edges of the unit cell: wrong results in WAVELET solver *** *** WARNING in pw/ps_wavelet_methods.F:235 :: Density non-zero on the *** *** edges of the unit cell: wrong results in WAVELET solver *** *** WARNING in pw/ps_wavelet_methods.F:235 :: Density non-zero on the *** *** edges of the unit cell: wrong results in WAVELET solver *** *** WARNING in pw/ps_wavelet_methods.F:235 :: Density non-zero on the *** *** edges of the unit cell: wrong results in WAVELET solver *** *** WARNING in pw/ps_wavelet_methods.F:235 :: Density non-zero on the *** *** edges of the unit cell: wrong results in WAVELET solver *** *** WARNING in pw/ps_wavelet_methods.F:235 :: Density non-zero on the *** *** edges of the unit cell: wrong results in WAVELET solver *** *** WARNING in pw/ps_wavelet_methods.F:235 :: Density non-zero on the *** *** edges of the unit cell: wrong results in WAVELET solver *** *** WARNING in pw/ps_wavelet_methods.F:235 :: Density non-zero on the *** *** edges of the unit cell: wrong results in WAVELET solver *** *** WARNING in pw/ps_wavelet_methods.F:235 :: Density non-zero on the *** *** edges of the unit cell: wrong results in WAVELET solver *** *** WARNING in pw/ps_wavelet_methods.F:235 :: Density non-zero on the *** *** edges of the unit cell: wrong results in WAVELET solver *** *** WARNING in pw/ps_wavelet_methods.F:235 :: Density non-zero on the *** *** edges of the unit cell: wrong results in WAVELET solver *** *** WARNING in pw/ps_wavelet_methods.F:235 :: Density non-zero on the *** *** edges of the unit cell: wrong results in WAVELET solver *** RI_INFO| RI metric: IDENTITY RI_INFO| Number of auxiliary basis functions: 83 GENERAL_INFO| Number of basis functions: 23 GENERAL_INFO| Number of occupied orbitals: 4 GENERAL_INFO| Number of virtual orbitals: 19 malloc_consolidate(): invalid chunk size Program received signal SIGABRT: Process abort signal. Backtrace for this error: #0 0x7f5c53bb7ea7 in ??? #1 0x7f5c53bb70dd in ??? #2 0x7f5c5300503f in ??? #3 0x7f5c53004fb7 in ??? #4 0x7f5c53006920 in ??? #5 0x7f5c5304f966 in ??? #6 0x7f5c530569d9 in ??? #7 0x7f5c53056c7d in ??? #8 0x7f5c5305a967 in ??? #9 0x7f5c5305d3cc in ??? #10 0x557f92c12269 in __dbcsr_tensor_split_MOD_dbcsr_t_split_blocks_generic at /workspace/cp2k/exts/dbcsr/src/tensors/dbcsr_tensor_split.F:194 #11 0x557f92c179fa in __dbcsr_tensor_split_MOD_dbcsr_t_make_compatible_blocks at /workspace/cp2k/exts/dbcsr/src/tensors/dbcsr_tensor_split.F:597 #12 0x557f92c1b8c4 in dbcsr_t_copy_expert at /workspace/cp2k/exts/dbcsr/src/tensors/dbcsr_tensor.F:207 #13 0x557f92c40adc in __dbcsr_tensor_MOD_dbcsr_t_copy at /workspace/cp2k/exts/dbcsr/src/tensors/dbcsr_tensor.F:135 #14 0x557f91ec0b88 in __mp2_integrals_MOD_mp2_ri_gpw_compute_in at /workspace/cp2k/src/mp2_integrals.F:905 #15 0x557f91e4dab8 in __mp2_gpw_MOD_mp2_gpw_main at /workspace/cp2k/src/mp2_gpw.F:430 #16 0x557f918931fc in __mp2_MOD_mp2_main at /workspace/cp2k/src/mp2.F:692 #17 0x557f90c24414 in __qs_energy_MOD_qs_energies at /workspace/cp2k/src/qs_energy.F:91 #18 0x557f916c94e7 in __qs_force_MOD_qs_calc_energy_force at /workspace/cp2k/src/qs_force.F:117 #19 0x557f91215fb1 in __force_env_methods_MOD_force_env_calc_energy_force at /workspace/cp2k/src/force_env_methods.F:271 #20 0x557f905e4bac in cp2k_run at /workspace/cp2k/src/start/cp2k_runs.F:344 #21 0x557f905e6624 in __cp2k_runs_MOD_run_input at /workspace/cp2k/src/start/cp2k_runs.F:982 #22 0x557f905d2da0 in cp2k at /workspace/cp2k/src/start/cp2k.F:337 #23 0x557f905a33fe in main at /workspace/cp2k/src/start/cp2k.F:44 EXIT CODE: 134 MEANING: RUNTIME FAIL xxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxx xxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxx /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-03-06_20-31-19/QS/regtest-ri-laplace-mp2-cubic/RI_laplace_cubic_MP2_CH3.inp.out *** edges of the unit cell: wrong results in WAVELET solver *** *** WARNING in pw/ps_wavelet_methods.F:235 :: Density non-zero on the *** *** edges of the unit cell: wrong results in WAVELET solver *** *** WARNING in pw/ps_wavelet_methods.F:235 :: Density non-zero on the *** *** edges of the unit cell: wrong results in WAVELET solver *** *** WARNING in pw/ps_wavelet_methods.F:235 :: Density non-zero on the *** *** edges of the unit cell: wrong results in WAVELET solver *** *** WARNING in pw/ps_wavelet_methods.F:235 :: Density non-zero on the *** *** edges of the unit cell: wrong results in WAVELET solver *** *** WARNING in pw/ps_wavelet_methods.F:235 :: Density non-zero on the *** *** edges of the unit cell: wrong results in WAVELET solver *** *** WARNING in pw/ps_wavelet_methods.F:235 :: Density non-zero on the *** *** edges of the unit cell: wrong results in WAVELET solver *** *** WARNING in pw/ps_wavelet_methods.F:235 :: Density non-zero on the *** *** edges of the unit cell: wrong results in WAVELET solver *** *** WARNING in pw/ps_wavelet_methods.F:235 :: Density non-zero on the *** *** edges of the unit cell: wrong results in WAVELET solver *** *** WARNING in pw/ps_wavelet_methods.F:235 :: Density non-zero on the *** *** edges of the unit cell: wrong results in WAVELET solver *** *** WARNING in pw/ps_wavelet_methods.F:235 :: Density non-zero on the *** *** edges of the unit cell: wrong results in WAVELET solver *** *** WARNING in pw/ps_wavelet_methods.F:235 :: Density non-zero on the *** *** edges of the unit cell: wrong results in WAVELET solver *** *** WARNING in pw/ps_wavelet_methods.F:235 :: Density non-zero on the *** *** edges of the unit cell: wrong results in WAVELET solver *** *** WARNING in pw/ps_wavelet_methods.F:235 :: Density non-zero on the *** *** edges of the unit cell: wrong results in WAVELET solver *** RI_INFO| RI metric: IDENTITY RI_INFO| Number of auxiliary basis functions: 97 GENERAL_INFO| Number of basis functions: 28 GENERAL_INFO| Number of occupied orbitals: 4 GENERAL_INFO| Number of virtual orbitals: 24 free(): invalid pointer Program received signal SIGABRT: Process abort signal. Backtrace for this error: #0 0x7f5ec9707ea7 in ??? #1 0x7f5ec97070dd in ??? #2 0x7f5ec8b5503f in ??? #3 0x7f5ec8b54fb7 in ??? #4 0x7f5ec8b56920 in ??? #5 0x7f5ec8b9f966 in ??? #6 0x7f5ec8ba69d9 in ??? #7 0x7f5ec8badf0b in ??? #8 0x55ad37f7f1bd in __dbcsr_tensor_index_MOD_destroy_nd_to_2d_mapping at /workspace/cp2k/exts/dbcsr/src/tensors/dbcsr_tensor_index.F:109 #9 0x55ad37fa8d21 in __dbcsr_tensor_types_MOD_dbcsr_t_destroy at /workspace/cp2k/exts/dbcsr/src/tensors/dbcsr_tensor_types.F:1039 #10 0x55ad37f0cd1d in dbcsr_t_copy_expert at /workspace/cp2k/exts/dbcsr/src/tensors/dbcsr_tensor.F:255 #11 0x55ad37f31adc in __dbcsr_tensor_MOD_dbcsr_t_copy at /workspace/cp2k/exts/dbcsr/src/tensors/dbcsr_tensor.F:135 #12 0x55ad371b1b88 in __mp2_integrals_MOD_mp2_ri_gpw_compute_in at /workspace/cp2k/src/mp2_integrals.F:905 #13 0x55ad3713eab8 in __mp2_gpw_MOD_mp2_gpw_main at /workspace/cp2k/src/mp2_gpw.F:430 #14 0x55ad36b841fc in __mp2_MOD_mp2_main at /workspace/cp2k/src/mp2.F:692 #15 0x55ad35f15414 in __qs_energy_MOD_qs_energies at /workspace/cp2k/src/qs_energy.F:91 #16 0x55ad369ba4e7 in __qs_force_MOD_qs_calc_energy_force at /workspace/cp2k/src/qs_force.F:117 #17 0x55ad36506fb1 in __force_env_methods_MOD_force_env_calc_energy_force at /workspace/cp2k/src/force_env_methods.F:271 #18 0x55ad358d5bac in cp2k_run at /workspace/cp2k/src/start/cp2k_runs.F:344 #19 0x55ad358d7624 in __cp2k_runs_MOD_run_input at /workspace/cp2k/src/start/cp2k_runs.F:982 #20 0x55ad358c3da0 in cp2k at /workspace/cp2k/src/start/cp2k.F:337 #21 0x55ad358943fe in main at /workspace/cp2k/src/start/cp2k.F:44 EXIT CODE: 134 MEANING: RUNTIME FAIL xxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxx xxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxx /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-03-06_20-31-19/QS/regtest-ri-laplace-mp2-cubic/RI_laplace_cubic_MP2_CH3_svd.inp.out *** WARNING in pw/ps_wavelet_methods.F:235 :: Density non-zero on the *** *** edges of the unit cell: wrong results in WAVELET solver *** *** WARNING in pw/ps_wavelet_methods.F:235 :: Density non-zero on the *** *** edges of the unit cell: wrong results in WAVELET solver *** *** WARNING in pw/ps_wavelet_methods.F:235 :: Density non-zero on the *** *** edges of the unit cell: wrong results in WAVELET solver *** *** WARNING in pw/ps_wavelet_methods.F:235 :: Density non-zero on the *** *** edges of the unit cell: wrong results in WAVELET solver *** *** WARNING in pw/ps_wavelet_methods.F:235 :: Density non-zero on the *** *** edges of the unit cell: wrong results in WAVELET solver *** *** WARNING in pw/ps_wavelet_methods.F:235 :: Density non-zero on the *** *** edges of the unit cell: wrong results in WAVELET solver *** *** WARNING in pw/ps_wavelet_methods.F:235 :: Density non-zero on the *** *** edges of the unit cell: wrong results in WAVELET solver *** *** WARNING in pw/ps_wavelet_methods.F:235 :: Density non-zero on the *** *** edges of the unit cell: wrong results in WAVELET solver *** *** WARNING in pw/ps_wavelet_methods.F:235 :: Density non-zero on the *** *** edges of the unit cell: wrong results in WAVELET solver *** *** WARNING in pw/ps_wavelet_methods.F:235 :: Density non-zero on the *** *** edges of the unit cell: wrong results in WAVELET solver *** *** WARNING in pw/ps_wavelet_methods.F:235 :: Density non-zero on the *** *** edges of the unit cell: wrong results in WAVELET solver *** *** WARNING in pw/ps_wavelet_methods.F:235 :: Density non-zero on the *** *** edges of the unit cell: wrong results in WAVELET solver *** *** WARNING in pw/ps_wavelet_methods.F:235 :: Density non-zero on the *** *** edges of the unit cell: wrong results in WAVELET solver *** RI_INFO| RI metric: IDENTITY RI_INFO| Condition number of the (P|Q): 1.32538E+05 RI_INFO| Number of neglected Eigenvalues of (P|Q) smaller than 1.0E-05: 0 RI_INFO| Number of auxiliary basis functions: 97 GENERAL_INFO| Number of basis functions: 28 GENERAL_INFO| Number of occupied orbitals: 4 GENERAL_INFO| Number of virtual orbitals: 24 RI_INFO| Reduced auxiliary basis set size: 97 malloc_consolidate(): invalid chunk size Program received signal SIGABRT: Process abort signal. Backtrace for this error: #0 0x7fa07915bea7 in ??? #1 0x7fa07915b0dd in ??? #2 0x7fa0785a903f in ??? #3 0x7fa0785a8fb7 in ??? #4 0x7fa0785aa920 in ??? #5 0x7fa0785f3966 in ??? #6 0x7fa0785fa9d9 in ??? #7 0x7fa0785fac7d in ??? #8 0x7fa0785fe967 in ??? #9 0x7fa0786013cc in ??? #10 0x5618531c56a0 in dbcsr_t_copy_expert at /workspace/cp2k/exts/dbcsr/src/tensors/dbcsr_tensor.F:216 #11 0x5618531ebadc in __dbcsr_tensor_MOD_dbcsr_t_copy at /workspace/cp2k/exts/dbcsr/src/tensors/dbcsr_tensor.F:135 #12 0x56185246bb88 in __mp2_integrals_MOD_mp2_ri_gpw_compute_in at /workspace/cp2k/src/mp2_integrals.F:905 #13 0x5618523f8ab8 in __mp2_gpw_MOD_mp2_gpw_main at /workspace/cp2k/src/mp2_gpw.F:430 #14 0x561851e3e1fc in __mp2_MOD_mp2_main at /workspace/cp2k/src/mp2.F:692 #15 0x5618511cf414 in __qs_energy_MOD_qs_energies at /workspace/cp2k/src/qs_energy.F:91 #16 0x561851c744e7 in __qs_force_MOD_qs_calc_energy_force at /workspace/cp2k/src/qs_force.F:117 #17 0x5618517c0fb1 in __force_env_methods_MOD_force_env_calc_energy_force at /workspace/cp2k/src/force_env_methods.F:271 #18 0x561850b8fbac in cp2k_run at /workspace/cp2k/src/start/cp2k_runs.F:344 #19 0x561850b91624 in __cp2k_runs_MOD_run_input at /workspace/cp2k/src/start/cp2k_runs.F:982 #20 0x561850b7dda0 in cp2k at /workspace/cp2k/src/start/cp2k.F:337 #21 0x561850b4e3fe in main at /workspace/cp2k/src/start/cp2k.F:44 EXIT CODE: 134 MEANING: RUNTIME FAIL xxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxx -------------------------------------------------------------------------- regtesting location summary file: /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-03-06_20-31-19/summary.txt regtesting location error_summary file: /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-03-06_20-31-19/error_summary regtesting location memory_summary file: /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-03-06_20-31-19/memory_summary regtesting location output dir: /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-03-06_20-31-19 regtesting location last dir: /workspace/cp2k/regtesting/local/ssmp/LAST-local-ssmp --------------------------------- Timings -------------------------------- Plot: name="timings", title="Timing Distribution", ylabel="time [s]" PlotPoint: name="100th_percentile", plot="timings", label="100th %ile", y=103.29, yerr=0.0 PlotPoint: name="99th_percentile", plot="timings", label="99th %ile", y=35.60779999999999, yerr=0.0 PlotPoint: name="98th_percentile", plot="timings", label="98th %ile", y=26.006399999999996, yerr=0.0 PlotPoint: name="95th_percentile", plot="timings", label="95th %ile", y=15.987999999999985, yerr=0.0 PlotPoint: name="90th_percentile", plot="timings", label="90th %ile", y=10.376, yerr=0.0 PlotPoint: name="80th_percentile", plot="timings", label="80th %ile", y=5.362000000000003, yerr=0.0 --------------------------------- Summary -------------------------------- Number of FAILED tests 66 Number of WRONG tests 0 Number of CORRECT tests 3309 Total number of tests 3375 GREPME 66 0 3309 0 3375 X Summary: correct: 3309 / 3375; failed: 66; 17min Status: FAILED -------------------------------------------------------------------------- Regtest took 1017.00 seconds. -------------------------------------------------------------------------- Sat Mar 6 20:48:15 UTC 2021 *************************** testing ended ******************************** EndDate: 2021-03-06 20:48:15+00:00