StartDate: 2020-12-05 12:21:52+00:00 CpuId: 32x Intel Core i7-5000 Extreme Edition (Haswell R2) / Xeon E5-x600 / Xeon E5-4800 / Xeon E5-8800 v3 (Haswell-EP), 22nm CommitSHA: 4747ff56644d0a416f9c889ebc7097206f2a01a2 CommitTime: 2020-12-05 11:37:31 +0100 CommitAuthor: Dmitry Ryndyk CommitSubject: Update link in INSTALL.md Trying to pull image cp2k-toolchain-gcc6... success :-) Trying to pull image cp2k-gcc6... success :-) #################### Running Image cp2k-gcc6 #################### ========== Fetching Git Commit ========== Submodule path 'exts/dbcsr': checked out 'd622ca07c5224cfc18dae50ca57b556645c34096' CommitSHA: 4747ff56644d0a416f9c889ebc7097206f2a01a2 CommitTime: 2020-12-05 11:37:31 +0100 CommitAuthor: Dmitry Ryndyk CommitSubject: Update link in INSTALL.md ========== Running Test ========== Compiling cp2k... done. Checking benchmarks... Found 51 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 Dec 5 12:30:22 UTC 2020 configuration: local-ssmp regtesting location summary file: /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-12-05_12-30-22/summary.txt regtesting location error_summary file: /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-12-05_12-30-22/error_summary regtesting location memory_summary file: /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-12-05_12-30-22/memory_summary regtesting location output dir: /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-12-05_12-30-22 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: 4747ff56644d0a416f9c889ebc7097206f2a01a2 Commmit SHA of submodule in tools/prettify/fprettify: 2b2801bf91dd651c417c232bb891d407bf81085c Commmit SHA of submodule in exts/dbcsr/modules/tools/build_utils/fypp: 7895a7efb7d2f07dc284cece6cc9474297b8dc55 Commmit SHA of submodule in exts/dbcsr: d622ca07c5224cfc18dae50ca57b556645c34096 CommitTime: 2020-12-05 11:37:31 +0100 CommitAuthor: Dmitry Ryndyk CommitAuthorEmail: dmitry.ryndyk@tu-dresden.de CommitSubject: Update link in INSTALL.md --------------------------- 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 115565 115565 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 # 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-4.3.4/include' -I'/opt/cp2k-toolchain/install/libxsmm-1.16.1/include' -I/opt/cp2k-toolchain/install/spglib-1.16.0/include -std=c99 -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-4.3.4/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-4.3.4/lib' -Wl,-rpath='/opt/cp2k-toolchain/install/libxc-4.3.4/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' LIBS = -lsymspg -lxsmmf -lxsmm -ldl -lpthread -lxcf03 -lxc -lint2 -lfftw3 -lfftw3_omp -lopenblas -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-rc19 (Development Version) ---------------------------- 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-2020-12-05_12-30-22/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 (0x00007ffc003dc000) libsymspg.so.1 => /opt/cp2k-toolchain/install/spglib-1.16.0/lib/libsymspg.so.1 (0x00007fc3d5823000) libdl.so.2 => /lib/x86_64-linux-gnu/libdl.so.2 (0x00007fc3d561f000) libpthread.so.0 => /lib/x86_64-linux-gnu/libpthread.so.0 (0x00007fc3d5400000) libfftw3.so.3 => /usr/lib/x86_64-linux-gnu/libfftw3.so.3 (0x00007fc3d4ffe000) libfftw3_omp.so.3 => /usr/lib/x86_64-linux-gnu/libfftw3_omp.so.3 (0x00007fc3d4df7000) libopenblas.so.0 => /usr/lib/x86_64-linux-gnu/libopenblas.so.0 (0x00007fc3d2b51000) libstdc++.so.6 => /usr/lib/x86_64-linux-gnu/libstdc++.so.6 (0x00007fc3d27c8000) libgfortran.so.3 => /usr/lib/x86_64-linux-gnu/libgfortran.so.3 (0x00007fc3d2497000) libm.so.6 => /lib/x86_64-linux-gnu/libm.so.6 (0x00007fc3d20f9000) libgomp.so.1 => /usr/lib/x86_64-linux-gnu/libgomp.so.1 (0x00007fc3d1eca000) libgcc_s.so.1 => /lib/x86_64-linux-gnu/libgcc_s.so.1 (0x00007fc3d1cb2000) libc.so.6 => /lib/x86_64-linux-gnu/libc.so.6 (0x00007fc3d18c1000) /lib64/ld-linux-x86-64.so.2 (0x00007fc3d9953000) libgfortran.so.4 => /usr/lib/x86_64-linux-gnu/libgfortran.so.4 (0x00007fc3d14e2000) libquadmath.so.0 => /usr/lib/x86_64-linux-gnu/libquadmath.so.0 (0x00007fc3d12a2000) -------------------------------------------------------------------------- Copying tests into working directory ... Inside Docker, using normal copy ... done! CP2K supports: cp2kflags: omp libint fftw3 libxc xsmm spglib 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-2020-12-05_12-30-22/test/UNIT/parallel_rng_types_unittest (1 of 255) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-12-05_12-30-22/UNIT/parallel_rng_types_unittest parallel_rng_types_unittest - OK ( 1.00 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-12-05_12-30-22/tests/UNIT/parallel_rng_types_unittest (1 of 255) done in 1.00 sec Starting unit test in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-12-05_12-30-22/test/UNIT/memory_utilities_unittest (2 of 255) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-12-05_12-30-22/UNIT/memory_utilities_unittest memory_utilities_unittest - OK ( 1.00 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-12-05_12-30-22/tests/UNIT/memory_utilities_unittest (2 of 255) done in 1.00 sec Starting unit test in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-12-05_12-30-22/test/UNIT/libcp2k_unittest (3 of 255) Starting unit test in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-12-05_12-30-22/test/UNIT/grid_collocate_unittest (4 of 255) Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-12-05_12-30-22/tests/QS/regtest-corr_dipm (5 of 255) Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-12-05_12-30-22/tests/QS/regtest-admm-gapw (6 of 255) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-12-05_12-30-22/UNIT/libcp2k_unittest libcp2k_unittest - OK ( 1.00 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-12-05_12-30-22/tests/UNIT/libcp2k_unittest (3 of 255) done in 1.00 sec >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-12-05_12-30-22/UNIT/grid_collocate_unittest grid_collocate_unittest - OK ( 1.00 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-12-05_12-30-22/tests/UNIT/grid_collocate_unittest (4 of 255) done in 1.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-12-05_12-30-22/tests/QS/regtest-rs-dhft (7 of 255) Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-12-05_12-30-22/tests/QS/regtest-sos-mp2-lr (8 of 255) Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-12-05_12-30-22/tests/QS/regtest-rpa-lr (9 of 255) Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-12-05_12-30-22/tests/QS/regtest-mp2-lr (10 of 255) Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-12-05_12-30-22/tests/QS/regtest-xastdp (11 of 255) Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-12-05_12-30-22/tests/QS/regtest-negf (12 of 255) Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-12-05_12-30-22/tests/QS/regtest-negf-fft (13 of 255) Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-12-05_12-30-22/tests/QS/regtest-ri-rpa-axk (14 of 255) Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-12-05_12-30-22/tests/QS/regtest-ri-rpa-rse (15 of 255) Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-12-05_12-30-22/tests/QS/regtest-cdft-hirshfeld (16 of 255) Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-12-05_12-30-22/tests/QS/regtest-embed (17 of 255) Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-12-05_12-30-22/tests/QS/regtest-pod (18 of 255) Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-12-05_12-30-22/tests/QS/regtest-debug-1 (19 of 255) Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-12-05_12-30-22/tests/QS/regtest-debug-2 (20 of 255) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-12-05_12-30-22/tests/QS/regtest-cdft-hirshfeld HeH-noconstraint.inp -3.01067446615106 OK ( 1.76 sec) He+-noconstraint.inp -2.05007934458407 OK ( 0.44 sec) H-noconstraint.inp -0.45734465780303 OK ( 0.52 sec) HeH-cdft-1.inp 1.135281643193 OK ( 0.46 sec) HeH-cdft-2.inp 1.681172869381 OK ( 0.35 sec) HeH-cdft-3.inp 1.197176182543 OK ( 0.44 sec) HeH-cdft-4.inp 1.567706385507 OK ( 0.51 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-12-05_12-30-22/tests/QS/regtest-cdft-hirshfeld (16 of 255) done in 7.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-12-05_12-30-22/tests/QS/regtest-debug-3 (21 of 255) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-12-05_12-30-22/tests/QS/regtest-rs-dhft CH3-rsLDAlrMP2.inp -6.235769997144066 OK ( 7.78 sec) H2O-srLDAlrMP2.inp -14.953293495369529 OK ( 8.45 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-12-05_12-30-22/tests/QS/regtest-rs-dhft (7 of 255) done in 17.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-12-05_12-30-22/tests/QS/regtest-cdft-diag (22 of 255) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-12-05_12-30-22/tests/QS/regtest-ri-rpa-rse RI_RPA_RSE_H2_minus.inp -1.006685757753307 OK ( 14.01 sec) Cubic_RPA_RSE_H2.inp RUNTIME FAIL <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-12-05_12-30-22/tests/QS/regtest-ri-rpa-rse (15 of 255) done in 19.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-12-05_12-30-22/tests/xTB/regtest-1 (23 of 255) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-12-05_12-30-22/tests/QS/regtest-sos-mp2-lr H2O-sos-mp2-cubic-lr.inp RUNTIME FAIL H2O-sos-mp2-lr.inp -16.861066997407885 OK ( 12.76 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-12-05_12-30-22/tests/QS/regtest-sos-mp2-lr (8 of 255) done in 27.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-12-05_12-30-22/tests/xTB/regtest-2 (24 of 255) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-12-05_12-30-22/tests/QS/regtest-corr_dipm run-corr_dipm-RKS.inp 0.0002025426 OK ( 5.70 sec) run-corr_dipm-UKS.inp 0.0002023505 OK ( 23.97 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-12-05_12-30-22/tests/QS/regtest-corr_dipm (5 of 255) done in 32.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-12-05_12-30-22/tests/xTB/regtest-3 (25 of 255) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-12-05_12-30-22/tests/QS/regtest-mp2-lr H2O-mp2-direct-lr.inp -76.049579373260499 OK ( 7.62 sec) H2O-mp2-gpw-lr.inp -16.964068900720939 OK ( 5.76 sec) H2O-ri-mp2-lr.inp -16.861821881789215 OK ( 8.56 sec) H2O-ri-mp2-lr-mme.inp RUNTIME FAIL <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-12-05_12-30-22/tests/QS/regtest-mp2-lr (10 of 255) done in 40.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-12-05_12-30-22/tests/xTB/regtest-4 (26 of 255) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-12-05_12-30-22/tests/xTB/regtest-4 H2O-32-xtb-ls-1.inp -46.141216327501148 OK ( 1.66 sec) H2O-32-xtb-ls-2.inp -46.150675466617464 OK ( 0.57 sec) H2O-32-xtb-ls-3.inp -92.315985244652211 OK ( 0.67 sec) H2O-32-xtb-ls-4.inp -92.315984055047522 OK ( 0.94 sec) H2O-32-xtb-ls-5.inp -92.315984900840078 OK ( 0.81 sec) H2O-32-xtb-ls-6.inp -92.315984055047522 OK ( 0.75 sec) H2O-32-xtb-ls-7.inp -92.315984880279274 OK ( 0.70 sec) H2O-32-xtb-ls-8.inp -92.315984903564342 OK ( 0.77 sec) H2O-xtb-tc2-1.inp -92.315984177510927 OK ( 0.78 sec) H2O-xtb-tc2-2.inp -92.315984177511297 OK ( 0.61 sec) H2O-32-xtb-trs4.inp -46.150675498649115 OK ( 0.42 sec) H2O-32-xtb-trs4-dyn.inp -46.150675498649129 OK ( 0.48 sec) h2o_vib.inp 1465.675518 OK ( 3.63 sec) tmol.inp -41.908538858132417 OK ( 0.64 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-12-05_12-30-22/tests/xTB/regtest-4 (26 of 255) done in 19.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-12-05_12-30-22/tests/xTB/regtest-5 (27 of 255) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-12-05_12-30-22/tests/QS/regtest-negf li_chain.inp - OK ( 60.24 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-12-05_12-30-22/tests/QS/regtest-negf (12 of 255) done in 62.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-12-05_12-30-22/tests/xTB/regtest-debug (28 of 255) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-12-05_12-30-22/tests/QS/regtest-negf-fft li_chain_kp.inp - OK ( 70.95 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-12-05_12-30-22/tests/QS/regtest-negf-fft (13 of 255) done in 73.00 sec >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-12-05_12-30-22/tests/QS/regtest-ri-rpa-axk RPA_AXK_H2O.inp -17.230507405788934 OK ( 37.03 sec) RPA_AXK_H2O_svd.inp -17.230359322892248 OK ( 33.52 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-12-05_12-30-22/tests/QS/regtest-ri-rpa-axk (14 of 255) done in 73.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-12-05_12-30-22/tests/QS/regtest-almo-strong (29 of 255) Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-12-05_12-30-22/tests/QS/regtest-cdft-5 (30 of 255) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-12-05_12-30-22/tests/QS/regtest-rpa-lr H2O-ri-rpa-lr.inp -16.847828958556708 OK ( 9.42 sec) H2O-ri-rpa-lr-mme.inp RUNTIME FAIL H2O-rpa-axk-lr.inp -16.840956522840884 OK ( 19.51 sec) H2O-rpa-cubic-lr.inp RUNTIME FAIL H2O-rpa-cubic-lr-mme.inp RUNTIME FAIL <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-12-05_12-30-22/tests/QS/regtest-rpa-lr (9 of 255) done in 78.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-12-05_12-30-22/tests/Pimd/regtest-1 (31 of 255) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-12-05_12-30-22/tests/xTB/regtest-3 NdF3.inp -16.30904020314353 OK ( 0.23 sec) h2o_rtp.inp -5.76549019124211 OK ( 7.64 sec) h2o_emd.inp -5.76683221354592 OK ( 3.29 sec) si8_wan.inp -14.36403406802526 OK ( 2.28 sec) si_kp.inp -14.75266668155265 OK ( 4.96 sec) tmol.inp -41.90853885813245 OK ( 0.70 sec) ch2o.inp -7.84456570305607 OK ( 0.21 sec) ch2o_print.inp -7.84456570305607 OK ( 0.33 sec) ch2o_cube.inp -7.84456570305607 OK ( 1.51 sec) ch2o_dens.inp -7.84456570305607 OK ( 2.09 sec) ch2o_loc.inp -13.55045387785747 OK ( 1.46 sec) ch2o_mos.inp -7.84456570305607 OK ( 0.94 sec) si_print.inp -14.75266668154357 OK ( 4.92 sec) si_band.inp -14.75266668154357 OK ( 4.03 sec) H2O-geo-pdos.inp -5.76984102056605 OK ( 0.30 sec) graphite-stm.inp -7.91352193418842 OK ( 6.23 sec) si_dos.inp -14.75266668154357 OK ( 4.20 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-12-05_12-30-22/tests/xTB/regtest-3 (25 of 255) done in 53.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-12-05_12-30-22/tests/Pimd/regtest-2 (32 of 255) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-12-05_12-30-22/tests/xTB/regtest-2 H2O-field-gopt.inp -5.76900010501961 OK ( 0.78 sec) H2O-field-gopt-lsd.inp -5.76960970095197 OK ( 3.67 sec) H2O-field.inp - OK ( 7.85 sec) H2O-field-lsd.inp -5.76948986131183 OK ( 0.87 sec) HF-field.inp -5.62817044142139 OK ( 2.09 sec) HF-field-gopt.inp -5.66007154952495 OK ( 0.81 sec) HF-field-debug.inp - OK ( 14.37 sec) HF-dfilter-debug.inp - OK ( 7.86 sec) HF-dfield-gopt.inp -5.66113975857426 OK ( 3.64 sec) HF-dfield.inp -5.66099020966660 OK ( 1.01 sec) HF-dfield-debug.inp - OK ( 6.68 sec) HF-loc-field.inp -5.65286303322644 OK ( 0.20 sec) HF-loc-field-gopt.inp -5.66976248296214 OK ( 1.29 sec) HF-loc-field-debug.inp - OK ( 1.57 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-12-05_12-30-22/tests/xTB/regtest-2 (24 of 255) done in 59.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-12-05_12-30-22/tests/QS/regtest-mp2-grad (33 of 255) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-12-05_12-30-22/tests/QS/regtest-debug-3 h2o_pbe0.inp 0.157066941183E+02 OK ( 43.80 sec) h2o_pbe0_admm.inp 0.159060491448E+02 OK ( 45.37 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-12-05_12-30-22/tests/QS/regtest-debug-3 (21 of 255) done in 91.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-12-05_12-30-22/tests/QS/regtest-kp-2 (34 of 255) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-12-05_12-30-22/tests/QS/regtest-cdft-5 He2H-noconstraint.inp -5.88335521102558 OK ( 1.10 sec) He2H-cdft-state-1a.inp 1.594524947123 OK ( 2.54 sec) He2H-cdft-state-1b.inp 0.515235783270 OK ( 4.06 sec) He2H-cdft-state-2a.inp 1.994632273690 OK ( 3.85 sec) He2H-cdft-state-2b.inp 1.852668458841 OK ( 1.97 sec) He2H-mixed-cdft-1.inp -6.84813719601590 OK ( 1.49 sec) He2H-mixed-cdft-2.inp -7.90368524094460 OK ( 1.50 sec) He2H-mixed-cdft-3.inp -5.78009324694827 OK ( 1.11 sec) He2H-mixed-cdft-4.inp -6.73674733941290 OK ( 6.12 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-12-05_12-30-22/tests/QS/regtest-cdft-5 (30 of 255) done in 29.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-12-05_12-30-22/tests/QS/regtest-pao-2 (35 of 255) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-12-05_12-30-22/tests/xTB/regtest-debug ch2o_t01.inp 0.108915750509E+01 OK ( 0.44 sec) ch2o_t02.inp 0.108915750509E+01 OK ( 0.41 sec) ch2o_t03.inp 0.114591982142E+01 OK ( 1.45 sec) ch2o_t04.inp 0.109829662200E+01 OK ( 8.92 sec) ch2o_t05.inp 0.226843652140E+02 OK ( 0.45 sec) ch2o_t06.inp 0.230117849452E+02 OK ( 1.55 sec) ch3br_nonbond_2.inp -11.78062819229340 OK ( 1.40 sec) ch3br_nonbond.inp -11.78062802267188 OK ( 0.24 sec) ch3br_atprop_nonbond.inp -11.78101985876921 OK ( 35.30 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-12-05_12-30-22/tests/xTB/regtest-debug (28 of 255) done in 55.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-12-05_12-30-22/tests/QS/regtest-tddfpt-2 (36 of 255) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-12-05_12-30-22/tests/xTB/regtest-1 ch2o.inp -7.84456570296342 OK ( 1.14 sec) ch2o_geo.inp -7.84652942485171 OK ( 0.33 sec) ch2o_lsd.inp -7.19650182424155 OK ( 1.84 sec) ch2o_smear.inp -7.19650182424154 OK ( 1.65 sec) tmol.inp -41.90853885813245 OK ( 0.75 sec) h2.inp -1.03458111733093 OK ( 0.41 sec) h2_kab.inp -0.99816595710836 OK ( 0.35 sec) h2o-md.inp -185.14802701162751 OK ( 13.93 sec) h2o_str.inp -5.76547341028038 OK ( 4.82 sec) h2o-atprop.inp -185.16704903779575 OK ( 14.68 sec) h2o-atprop0.inp -187.45499307089051 OK ( 2.31 sec) si_geo.inp -14.55678348978411 OK ( 3.15 sec) si_kp.inp -14.75431646565681 OK ( 46.38 sec) h2o_dimer.inp -11.54506384130837 OK ( 0.92 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-12-05_12-30-22/tests/xTB/regtest-1 (23 of 255) done in 98.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-12-05_12-30-22/tests/QS/regtest-tddfpt-3 (37 of 255) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-12-05_12-30-22/tests/QS/regtest-debug-1 h2o_dipole.inp 0.908927636671E+00 OK ( 12.15 sec) h2o_polar.inp 0.164538039002E+02 OK ( 16.56 sec) h2o_pdip.inp 0.961018561811E+00 OK ( 8.72 sec) h2o_periodic.inp 0.139741440658E+02 OK ( 10.97 sec) h2o_gga.inp 0.163373158129E+02 OK ( 34.27 sec) h2o_gapw.inp 0.163123128994E+02 OK ( 35.96 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-12-05_12-30-22/tests/QS/regtest-debug-1 (19 of 255) done in 121.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-12-05_12-30-22/tests/QS/regtest-p-efield (38 of 255) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-12-05_12-30-22/tests/QS/regtest-almo-strong atomic-water.inp -33.939454720715950 OK ( 13.54 sec) bn.inp -50.599959228811905 OK ( 17.45 sec) BNH2-sheet.inp -13.641848377424097 OK ( 14.76 sec) FH-chain.strong.inp -98.638850796748457 OK ( 3.05 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-12-05_12-30-22/tests/QS/regtest-almo-strong (29 of 255) done in 51.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-12-05_12-30-22/tests/QS/regtest-mp2-stress (39 of 255) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-12-05_12-30-22/tests/QS/regtest-cdft-diag He2-energy-diag.inp -4.892580810846678 OK ( 2.55 sec) He2-cdft-diag-1.inp -4.526329437291668 OK ( 2.94 sec) He2-cdft-diag-2.inp -4.526329530761016 OK ( 2.94 sec) He2-mixed-cdft-diag-1.inp 444.493157682011 OK ( 1.96 sec) He2-mixed-cdft-diag-2.inp 0.120864933677 OK ( 1.94 sec) He2-mixed-cdft-diag-3.inp 444.493471275988 OK ( 1.88 sec) He2-mixed-cdft-diag-5.inp 444.493471275988 OK ( 1.83 sec) He2-mixed-cdft-diag-6.inp 34.273313989933 OK ( 2.35 sec) He2-mixed-cdft-diag-7.inp 535.869873289152 OK ( 1.95 sec) He2-cdft-alphabeta-diag-1.inp -3.044689112942190 OK ( 2.39 sec) He2-cdft-alphabeta-diag-2.inp -3.044689418092460 OK ( 2.83 sec) He2-mixed-cdft-alphabeta-diag-1.inp 5.100790049724 OK ( 1.86 sec) He2-cdft-alphabeta-diag-md-1.inp -4.092821224520416 OK ( 16.54 sec) He2-cdft-alphabeta-diag-md-2.inp -4.332289335492836 OK ( 15.49 sec) He2-cdft-alphabeta-diag-md-3.inp -3.818257075423860 OK ( 20.03 sec) He2-cdft-alphabeta-diag-md-4.inp -4.044764550175047 OK ( 16.88 sec) He2-cdft-alphabeta-diag-3.inp -4.416814537401248 OK ( 9.65 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-12-05_12-30-22/tests/QS/regtest-cdft-diag (22 of 255) done in 114.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-12-05_12-30-22/tests/QS/regtest-ri-rpa (40 of 255) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-12-05_12-30-22/tests/QS/regtest-admm-gapw CH3-BP-MO_DIAG.inp -7.34857884918435 OK ( 8.23 sec) CH3-BP-MO_NO_DIAG.inp -7.34857884918432 OK ( 10.13 sec) CH3-BP-CAUCHY.inp -7.34857884918436 OK ( 10.09 sec) CH4-BP-CAUCHY_SUBSPACE.inp -8.05244367959402 OK ( 6.43 sec) H2+-BLOCKED-PURIFY-FULL.inp -0.50560527586207 OK ( 14.14 sec) H2O-ADMMP-OPTX.inp -16.84585714177491 OK ( 3.55 sec) O2-triplet-ADMMS.inp -31.32005439262242 OK ( 30.66 sec) MD-1.inp -8.05212222518289 OK ( 24.18 sec) H2-geo-ALL.inp -1.15560300364587 OK ( 16.14 sec) MD-2-ALL.inp -8.05318571872188 OK ( 17.49 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-12-05_12-30-22/tests/QS/regtest-admm-gapw (6 of 255) done in 146.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-12-05_12-30-22/tests/QS/regtest-kg (41 of 255) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-12-05_12-30-22/tests/QS/regtest-xastdp He-LDA-extRI_XAS.inp 25.875010 OK ( 1.08 sec) Ne-LDA-e_range.inp 829.640328 OK ( 1.54 sec) H2O-B3LYP-full.inp 519.822873 OK ( 10.36 sec) H2O-B3LYP-full-restart.inp - OK ( 1.30 sec) CO-PBE0.inp 519.471902 OK ( 7.76 sec) C2H2-PBE-ri_region.inp 269.849841 OK ( 18.14 sec) H2O-32-ot_solver.inp 500.422869 OK ( 21.69 sec) Ne-pbc-truncated.inp 890.773794 OK ( 5.70 sec) Ne-pbc-truncated-tc_metric.inp 890.780820 OK ( 6.97 sec) Ne-pbc-shortrange.inp 890.494623 OK ( 4.37 sec) Ne-pbc-shortrange-sr_metric.inp 890.495800 OK ( 5.11 sec) Ne-pbc-shortrange-ovlp_metric.inp 890.501870 OK ( 5.73 sec) SiH4-PBE0-admm-pseudo.inp 146.185955 OK ( 24.32 sec) CH3-PBE-uks.inp 265.243341 OK ( 22.54 sec) Ar-HF-2p-SOC-rcs.inp 261.349222 OK ( 3.07 sec) Ar-HF-2p-SOC-os.inp 261.347682 OK ( 4.29 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-12-05_12-30-22/tests/QS/regtest-xastdp (11 of 255) done in 151.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-12-05_12-30-22/tests/QS/regtest-ec (42 of 255) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-12-05_12-30-22/tests/QS/regtest-pod hellium-pbe-3A.inp -5.07324596212946 OK ( 18.16 sec) hellium-pbe-4A.inp -4.96152027219926 OK ( 34.16 sec) hellium-pbe-5A.inp -4.96149931110278 OK ( 27.62 sec) ethylene-pbe-4A.inp -26.56120428945648 OK ( 19.69 sec) furane-pbe-4A.inp -80.83277823390674 OK ( 50.93 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-12-05_12-30-22/tests/QS/regtest-pod (18 of 255) done in 153.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-12-05_12-30-22/tests/QS/regtest-gpw-4 (43 of 255) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-12-05_12-30-22/tests/QS/regtest-debug-2 h2o_lri.inp 0.216331197674E+02 OK ( 41.26 sec) h2o_pade_fd.inp 0.164539007391E+02 OK ( 42.93 sec) h2o_hfx.inp 0.155040875038E+02 OK ( 18.39 sec) h2o_hfx_admm.inp 0.151709407272E+02 OK ( 54.17 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-12-05_12-30-22/tests/QS/regtest-debug-2 (20 of 255) done in 160.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-12-05_12-30-22/tests/QS/regtest-gpw-8 (44 of 255) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-12-05_12-30-22/tests/QS/regtest-mp2-grad H2O_grad_mme.inp RUNTIME FAIL H2O_grad_gpw.inp -16.990049467668857 OK ( 16.45 sec) H2_H2_no_freeHFX.inp -2.307711033963880 OK ( 8.83 sec) O2_dyn.inp -31.519148246527731 OK ( 9.32 sec) O2_dyn_mme.inp RUNTIME FAIL CH_dyn_screen.inp -5.700371305107499 OK ( 13.65 sec) MOM_MP2_geoopt.inp -13.969021669853660 OK ( 14.22 sec) H2O_MD_mme.inp RUNTIME FAIL <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-12-05_12-30-22/tests/QS/regtest-mp2-grad (33 of 255) done in 80.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-12-05_12-30-22/tests/QS/regtest-gpw-2-3 (45 of 255) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-12-05_12-30-22/tests/xTB/regtest-5 AdeThyvdW.inp -58.89501875071198 OK ( 37.90 sec) ice.inp -46.31849039724642 OK ( 13.31 sec) ice2.inp -46.30633640910415 OK ( 34.81 sec) Ru_geo.inp -7.01246011344000 OK ( 21.25 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-12-05_12-30-22/tests/xTB/regtest-5 (27 of 255) done in 110.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-12-05_12-30-22/tests/QS/regtest-sccs-3 (46 of 255) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-12-05_12-30-22/tests/QS/regtest-mp2-stress H2O_stress_an.inp -5.25545766499E-01 OK ( 6.50 sec) H2O_stress_numdiag_mme.inp RUNTIME FAIL H2_stress_num.inp -3.92969741489E+00 OK ( 19.88 sec) H2_stress_num_mme.inp RUNTIME FAIL CH3_stress_an.inp 1.66383002235E+01 OK ( 16.04 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-12-05_12-30-22/tests/QS/regtest-mp2-stress (39 of 255) done in 50.00 sec >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-12-05_12-30-22/tests/QS/regtest-tddfpt-3 ch2o_t1.inp 0.182932E+00 OK ( 13.87 sec) ch2o_t2.inp 0.241502E+00 OK ( 22.91 sec) ch2o_t3.inp 0.182932E+00 OK ( 10.00 sec) ch2o_t4.inp 0.241502E+00 OK ( 6.87 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-12-05_12-30-22/tests/QS/regtest-tddfpt-3 (37 of 255) done in 56.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-12-05_12-30-22/tests/QS/regtest-gpw-5 (47 of 255) Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-12-05_12-30-22/tests/QS/regtest-hfx (48 of 255) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-12-05_12-30-22/tests/QS/regtest-sccs-3 H2O_sccs_td_cd5.inp -17.22665380048856 OK ( 14.08 sec) H2O_sccs_td_cd5_geo_opt.inp -17.22667239110461 OK ( 18.37 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-12-05_12-30-22/tests/QS/regtest-sccs-3 (46 of 255) done in 34.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-12-05_12-30-22/tests/QS/regtest-hfx-2 (49 of 255) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-12-05_12-30-22/tests/QS/regtest-hfx-2 H2O-c.inp -16.68704759379976 OK ( 1.38 sec) H2O-sl.inp -16.68704759379970 OK ( 1.91 sec) H2O-lsd-c.inp -16.68704759379977 OK ( 1.40 sec) H2O-lsd-sl.inp -16.68704759379970 OK ( 1.93 sec) H2O-lsd-c_ic.inp -16.68704759379977 OK ( 1.47 sec) H2O-lsd-sl_ic.inp -16.68704759379970 OK ( 2.02 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-12-05_12-30-22/tests/QS/regtest-hfx-2 (49 of 255) done in 14.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-12-05_12-30-22/tests/Fist/regtest-7-1 (50 of 255) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-12-05_12-30-22/tests/QS/regtest-embed H2O_H2_pbe.inp -18.321636385566656 OK ( 14.94 sec) H2O_H2_pbe_mp2.inp -18.317851246999929 OK ( 21.46 sec) H2O_H2_pbe_rpa_restart.inp -18.361085682812600 OK ( 8.55 sec) H4_H8_pbe_pbe0_const_pot.inp -3.975521805927690 OK ( 62.98 sec) H_H_pbe_pbe0_triplet.inp -0.940297234711907 OK ( 8.55 sec) H_H_pbe_pbe0_triplet_restart.inp -0.940297234558173 OK ( 7.60 sec) H_H_pbe_pbe0_singlet_roks.inp -1.050607185244854 OK ( 13.59 sec) H2O_H2_pbe_grid.inp -18.324624975505390 OK ( 15.63 sec) H_H_pbe_pbe0_triplet_grid.inp -0.940288265387278 OK ( 6.66 sec) H_H_pbe_pbe0_triplet_grid_restart_cube.inp -0.940288265378198 OK ( 5.98 sec) H_H_given_embed.inp -0.490806789474798 OK ( 2.44 sec) H2O_H2_pbe_baerends_uks.inp -18.324676016766052 OK ( 25.70 sec) H2O_H2_pbe_FAB.inp -18.382658543409764 OK ( 20.73 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-12-05_12-30-22/tests/QS/regtest-embed (17 of 255) done in 220.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-12-05_12-30-22/tests/QS/regtest-mom-2 (51 of 255) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-12-05_12-30-22/tests/QS/regtest-ri-rpa RI_RPA_H2O.inp -17.145691221375802 OK ( 11.04 sec) RI_RPA_H2O_overlap_metric.inp -17.145538849243646 OK ( 9.10 sec) RI_RPA_CH3.inp -7.415612316029153 OK ( 12.70 sec) RI_RPA_H2O_SYRK.inp -17.145691221375802 OK ( 10.41 sec) RI_RPA_minimax_H_atom.inp -0.510122901484671 OK ( 4.00 sec) RI_RPA_H2O_minimax.inp -17.145691263471004 OK ( 10.14 sec) RI_RPA_H2O_PBE0.inp -17.122863632433305 OK ( 10.97 sec) RI_RPA_H2O_PBE0_ADMM1.inp -17.125217824055305 OK ( 12.99 sec) RI_RPA_H2O_Obara_Saika.inp RUNTIME FAIL RI_RPA_H2O_svd.inp -17.145632690184605 OK ( 9.24 sec) RI_RPA_H2O_overlap_metric_svd.inp -17.145498315844684 OK ( 8.28 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-12-05_12-30-22/tests/QS/regtest-ri-rpa (40 of 255) done in 108.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-12-05_12-30-22/tests/QS/regtest-gw (52 of 255) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-12-05_12-30-22/tests/QS/regtest-kg H2_MD.inp -3.154885006134639 OK ( 13.72 sec) H2_MD-2.inp -3.154887403497394 OK ( 11.33 sec) H2_MD-3.inp -2.128219437620616 OK ( 7.87 sec) H2-libxc.inp -3.045353063882914 OK ( 0.68 sec) H2-libxc-ot.inp -3.045353063674080 OK ( 2.84 sec) H2-libxc-diag.inp -3.045353063886818 OK ( 1.37 sec) geo-phase-1.inp -2.229629927129764 OK ( 16.41 sec) geo-phase-2.inp - OK ( 0.15 sec) H2_KG-1.inp -3.085715087444309 OK ( 0.93 sec) H2_KG-2.inp -3.226998870945091 OK ( 3.24 sec) H2_H2O-xcLC.inp -18.143825548681097 OK ( 1.28 sec) H2_H2O-xcLLP.inp -18.143534965542159 OK ( 1.20 sec) H2_H2O-xcPW86.inp -18.143043341041938 OK ( 1.27 sec) H2_H2O-xcPW91.inp -18.142668217740304 OK ( 1.27 sec) H2_H2O-xcT92.inp -18.143724635395209 OK ( 1.28 sec) H2_H2O_ks.inp -18.130229623675490 OK ( 4.29 sec) H2_H2O_lsks.inp -18.130225855669277 OK ( 2.94 sec) H2-none.inp -3.359679845740703 OK ( 1.82 sec) H2_H2O-vdW.inp -18.149003391709467 OK ( 1.46 sec) H2_H2O-lri.inp 0.00011458 OK ( 7.15 sec) H2_H2O-kglri.inp -18.315742962344256 OK ( 7.65 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-12-05_12-30-22/tests/QS/regtest-kg (41 of 255) done in 98.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-12-05_12-30-22/tests/QS/regtest-rel (53 of 255) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-12-05_12-30-22/tests/QS/regtest-ec H2_H2O-xcLLP_ec.inp -18.132381008153622 OK ( 1.52 sec) H2_H2O_ec.inp -18.464108628179225 OK ( 3.30 sec) H2_H2O_ecprim.inp -18.407102543305896 OK ( 2.99 sec) 2H2O_ecmao.inp -34.083890171069783 OK ( 11.69 sec) 2H2O_ecmao2.inp -34.502458683123528 OK ( 56.78 sec) H2O_ec.inp -17.262953794247277 OK ( 2.12 sec) HF_ec_dipole.inp -24.891706036834918 OK ( 6.54 sec) HF_ec_field.inp -24.890870603139039 OK ( 6.94 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-12-05_12-30-22/tests/QS/regtest-ec (42 of 255) done in 96.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-12-05_12-30-22/tests/QS/regtest-admm-qps (54 of 255) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-12-05_12-30-22/tests/QS/regtest-pao-2 H2O_ref.inp -17.202700812328601 OK ( 1.75 sec) H2O_pao_exp.inp -17.202700832967739 OK ( 8.00 sec) H2O_pao_fock.inp -17.202700809208118 OK ( 17.28 sec) H2O_pao_rotinv.inp -17.202692126966760 OK ( 44.96 sec) H2O_pao_eq_prim.inp -17.202700829854223 OK ( 0.81 sec) H2O_pao_gth.inp -17.202684748187099 OK ( 18.55 sec) H2O_pao_exp_cluster.inp -17.202700830166627 OK ( 0.85 sec) H2O_pao_exp_cluster_sp.inp -17.202701914415151 OK ( 0.66 sec) H2O_pao_exp_sp.inp -17.202700341036966 OK ( 0.76 sec) H2O_pao_exp_cluster_MD.inp -0.172025787384E+02 OK ( 16.45 sec) H2O_pao_exp_hybrid.inp -17.202700830086542 OK ( 3.49 sec) H2O_pao_fock_hybrid.inp -17.202700806800959 OK ( 5.23 sec) H2O_pao_rotinv_hybrid.inp -17.202694071886860 OK ( 14.35 sec) H2O_pao_gth_hybrid.inp -17.202681595947009 OK ( 2.50 sec) H2O_ref2.inp -17.202822380855963 OK ( 1.52 sec) H2O_pao_rotinv_restart.inp -17.202811347263363 OK ( 1.67 sec) H2O_pao_check_grad.inp - OK ( 8.90 sec) H2O_pao_mixing.inp -17.204697953018190 OK ( 12.22 sec) H2O_pao_minimal.inp -17.140031230471109 OK ( 1.98 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-12-05_12-30-22/tests/QS/regtest-pao-2 (35 of 255) done in 169.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-12-05_12-30-22/tests/QS/regtest-sccs-1 (55 of 255) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-12-05_12-30-22/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-2020-12-05_12-30-22/tests/QS/regtest-gw (52 of 255) done in 39.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-12-05_12-30-22/tests/QS/regtest-kp-1 (56 of 255) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-12-05_12-30-22/tests/QS/regtest-p-efield H2O-field-gopt.inp -16.82099420861474 OK ( 3.04 sec) H2O-field-gopt-lsd.inp -16.84348812829893 OK ( 5.25 sec) H2O-field.inp -15.90320150373304 OK ( 0.70 sec) H2O-field-lsd.inp -15.92914916395207 OK ( 1.22 sec) HF-field.inp -24.70767796237145 OK ( 6.65 sec) HF-field-gopt.inp -24.70292863028815 OK ( 18.09 sec) HF-field-debug.inp - OK ( 31.07 sec) HF-dfilter-debug.inp - OK ( 13.98 sec) HF-dfield-gopt.inp -24.70417205608761 OK ( 12.11 sec) HF-dfield.inp -24.70404339826436 OK ( 5.94 sec) HF-dfield-debug.inp - OK ( 25.27 sec) HF-loc-field.inp -24.70412191165794 OK ( 6.67 sec) HF-loc-field-gopt.inp -24.72100063320999 OK ( 19.83 sec) HF-loc-field-debug.inp - OK ( 15.11 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-12-05_12-30-22/tests/QS/regtest-p-efield (38 of 255) done in 170.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-12-05_12-30-22/tests/QS/regtest-kp-3 (57 of 255) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-12-05_12-30-22/tests/QS/regtest-tddfpt-2 ch2o_pbe_rks_s_tddfpt.inp 3.85329 OK ( 26.02 sec) ch2o_pbe_rks_t_tddfpt.inp 3.21230 OK ( 21.79 sec) ch2o_pbe0_rks_s_tddfpt.inp 3.90427 OK ( 36.79 sec) ch2o_pbe0_rks_t_tddfpt.inp 3.18878 OK ( 24.11 sec) ch2o_pbe0_rks_s_tddfpt_admm.inp 3.87145 OK ( 29.12 sec) ch2o_pbe0_rks_s_tddfpt_admm2.inp 3.87063 OK ( 23.28 sec) no_pbe_uks_d_tddfpt.inp 0.26787 OK ( 16.67 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-12-05_12-30-22/tests/QS/regtest-tddfpt-2 (36 of 255) done in 181.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-12-05_12-30-22/tests/QS/regtest-slab (58 of 255) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-12-05_12-30-22/tests/QS/regtest-gpw-2-3 hcn_ts.inp -0.5846764183 OK ( 4.40 sec) hcn_ts_r.inp 0.0841824083 OK ( 4.61 sec) hcn_ts_kdimer.inp -0.0006648450 OK ( 4.07 sec) hcn_ts_fix_e.inp -0.0641023974 OK ( 9.06 sec) hcn_ts_fix_x.inp 1.2200000000 OK ( 8.13 sec) hcn_ts_fix_y.inp -0.0003000000 OK ( 8.38 sec) hcn_ts_fix_z.inp 0.0000000000 OK ( 7.84 sec) hcn_md.inp -16.50121471895416 OK ( 5.00 sec) hcn_meta_coord.inp -16.65113632013797 OK ( 5.65 sec) hcn_meta_chaincoord.inp -16.64019903493698 OK ( 5.89 sec) hcn_meta_chaincoord_kind.inp -16.64019903493650 OK ( 6.02 sec) H2O_meta_pop.inp -17.15519746472325 OK ( 6.24 sec) H2O_meta_langevin.inp -17.16840568446376 OK ( 7.81 sec) Au13ico_mtd.inp -433.32355790140389 OK ( 19.86 sec) Au12_rmsd_AB_mtd.inp -397.79481882172541 OK ( 14.09 sec) Au12_rmsd_A_mtd.inp -397.77606915973905 OK ( 14.05 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-12-05_12-30-22/tests/QS/regtest-gpw-2-3 (45 of 255) done in 137.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-12-05_12-30-22/tests/ATOM/regtest-pseudo (59 of 255) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-12-05_12-30-22/tests/QS/regtest-sccs-1 H2O_sccs_td_fft.inp -17.22606913408371 OK ( 15.35 sec) H2O_sccs_td_cd5_fg.inp -17.23638536606790 OK ( 17.46 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-12-05_12-30-22/tests/QS/regtest-sccs-1 (55 of 255) done in 34.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-12-05_12-30-22/tests/DFTB/regtest-scc (60 of 255) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-12-05_12-30-22/tests/QS/regtest-gpw-5 si8_pmix.inp -31.29234300650710 OK ( 5.25 sec) si8_kerker.inp -31.15224294859109 OK ( 5.38 sec) si8_pulay.inp -31.16058546019735 OK ( 5.16 sec) si8_broy.inp -31.14863007620929 OK ( 5.31 sec) si8_pulay_md.inp -31.16148751713602 OK ( 19.83 sec) si8_pulay_skip.inp -31.16145405092684 OK ( 9.58 sec) si8_pulay_reduce.inp -31.16058546019650 OK ( 5.18 sec) si8_pulay_restore.inp -31.16058546019669 OK ( 5.31 sec) si8_pulay_inverse.inp -31.16058546019664 OK ( 5.30 sec) si8_pulay_inv_dbcsr.inp -31.16058546019572 OK ( 5.26 sec) si8_pulay_off.inp -33.01431207828283 OK ( 5.20 sec) si8_pmix_nosmear_mocubes.inp -31.18760296986715 OK ( 5.02 sec) si8_pulay_mocubes.inp -31.16058546019691 OK ( 5.16 sec) si7c_kerker_test4.inp -32.89092890929135 OK ( 5.66 sec) si7c_kerker_test4_nopmix.inp -32.96309487122826 OK ( 5.66 sec) si7c_pulay_gapw.inp -32.83710556026512 OK ( 7.51 sec) si7c_broy_gapw.inp -32.76991775845796 OK ( 8.85 sec) si7c_broy_gapw_a04_atomic.inp -32.83664474208413 OK ( 10.63 sec) si7c_broy_gapw_a04_restart.inp -32.70494373738999 OK ( 1.83 sec) si7c_broy_gapw_a04_nopmix.inp -32.84202168873954 OK ( 10.58 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-12-05_12-30-22/tests/QS/regtest-gpw-5 (47 of 255) done in 145.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-12-05_12-30-22/tests/DFTB/regtest-scc-2 (61 of 255) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-12-05_12-30-22/tests/QS/regtest-gpw-4 H2O-5.inp -17.14546535886801 OK ( 1.05 sec) H2O-6.inp -17.14603641519601 OK ( 0.44 sec) H2-geo-1.inp -0.58531808518440 OK ( 1.02 sec) H2-geo-2.inp -1.12365243716354 OK ( 2.76 sec) H2-geo-3.inp -1.12364549811056 OK ( 2.31 sec) H2-geo-4.inp -1.09108573600830 OK ( 6.99 sec) H2-geo-5.inp -1.15154865139815 OK ( 15.86 sec) Cu.inp -64.51883502594866 OK ( 1.54 sec) H2O-debug-1.inp -8.12084591824403 OK ( 2.55 sec) H2O-debug-2.inp -16.00183627257295 OK ( 1.32 sec) H2O-debug-3.inp -15.74262975093199 OK ( 0.79 sec) H2O-debug-4.inp -15.74262975093199 OK ( 0.90 sec) H2O-debug-5.inp -0.535129866071E+00 OK ( 6.31 sec) H2O-debug-6.inp -0.535125994126E+00 OK ( 13.53 sec) H2O-debug-7.inp -34.01122049555165 OK ( 11.89 sec) C2H4-meta.inp -14.34735860769566 OK ( 1.03 sec) test-pdb.inp -115.77996962551740 OK ( 3.09 sec) H2O+SC.inp - OK ( 2.05 sec) spin_restraint.inp -4.63868802468283 OK ( 2.71 sec) H2O-meta_g.inp -17.16168353866065 OK ( 4.90 sec) H2O-meta_hydro.inp -77.65379785768891 OK ( 5.10 sec) H2O-7.inp -17.14737299451037 OK ( 1.68 sec) H2O_wavelet_free.inp -16.59417144640766 OK ( 1.56 sec) H2O_wavelet_free2.inp -16.58217277110835 OK ( 1.42 sec) H2O_wavelet_XZ.inp -16.58705134722993 OK ( 1.07 sec) NO2-EFG-1.inp 0.2895206349756894E+00 OK ( 0.90 sec) H2O-8.inp -16.99998002341155 OK ( 1.18 sec) H2O-9.inp -17.16151288984315 OK ( 5.75 sec) H.inp -0.40345508311902 OK ( 0.88 sec) basis_none_1.inp -17.10569678759908 OK ( 14.14 sec) basis_none_2.inp -17.11076726695866 OK ( 11.11 sec) cell-1.inp -21.0495583581 OK ( 0.92 sec) cell-2.inp -21.0496558677 OK ( 0.74 sec) He3_multi_ddapc.inp -7.33496693787709 OK ( 1.29 sec) N.inp -9.66927782045864 OK ( 0.60 sec) N_notfixedMM.inp -9.66080047890016 OK ( 0.59 sec) h2o-otdiag.inp -17.09951347030528 OK ( 2.14 sec) h2o-diag.inp -16.10105776251674 OK ( 0.49 sec) h2o-diag-sub.inp -17.10796281427758 OK ( 0.96 sec) h2o-otdiag-lsd.inp -12.43939517338383 OK ( 2.32 sec) H2O-extpot.inp -17.140002715568343 OK ( 5.70 sec) H-extpot.inp 0.367583149161672 OK ( 2.30 sec) H2O-analytic_vee.inp -17.165089831920334 OK ( 7.26 sec) H2O-read_cube.inp -17.165069594403953 OK ( 2.96 sec) 2H2O_meta_welltemp.inp -34.16302155139722 OK ( 2.90 sec) ND3_meta_welltemp.inp -11.80921591725147 OK ( 1.70 sec) H2O-gapw.inp -17.13880431623732 OK ( 1.67 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-12-05_12-30-22/tests/QS/regtest-gpw-4 (43 of 255) done in 178.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-12-05_12-30-22/tests/DFTB/regtest-debug (62 of 255) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-12-05_12-30-22/tests/QS/regtest-hfx H2O-hfx-1.inp -75.88215405089181 OK ( 2.19 sec) H2O-hfx-2.inp -75.88215405089181 OK ( 2.34 sec) H2O-hfx-3.inp -75.90339016479537 OK ( 2.31 sec) CH-hfx-md.inp -0.382647034597E+02 OK ( 6.95 sec) CH-hfx-md-2.inp -0.382647034600E+02 OK ( 6.86 sec) H2O_pw.inp -3.7204188635 OK ( 4.52 sec) H2O_pw_a.inp -3.7270114713 OK ( 3.76 sec) H2O_pw_b.inp -1.9046706475 OK ( 3.38 sec) 4H2O-disk.inp -301.75610704463503 OK ( 6.64 sec) 4H2O-mix-disk-ram.inp -301.75610704463531 OK ( 6.42 sec) 4H2O-mix-disk-ram-on-the-fly.inp -301.75610704463497 OK ( 16.34 sec) H2O-hfx-emd.inp -0.168759280408E+02 OK ( 18.63 sec) H2O-hfx-emd-restart.inp -0.168759280409E+02 OK ( 11.70 sec) H2O-hfx-emd-ngs.inp -0.154149025813E+02 OK ( 12.28 sec) H2O-hfx-atprop.inp -16.95511512921457 OK ( 2.67 sec) H2O-hfx-ls-emd.inp -0.168398027926E+02 OK ( 11.77 sec) H2O-hfx-ls-rtp.inp -16.83980778496803 OK ( 6.02 sec) H2O-hfx-ls-rtp-bch.inp -16.83980778496802 OK ( 5.21 sec) H2O-hfx-ls-emd-bch.inp -0.168398023991E+02 OK ( 10.16 sec) H2O-hfx-ls-emd-ngs.inp -0.167496522883E+02 OK ( 13.36 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-12-05_12-30-22/tests/QS/regtest-hfx (48 of 255) done in 161.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-12-05_12-30-22/tests/QS/regtest-gpw-3 (63 of 255) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-12-05_12-30-22/tests/DFTB/regtest-debug ch2o_t01.inp 0.712276774819E+00 OK ( 0.27 sec) ch2o_t02.inp 0.712276774819E+00 OK ( 0.23 sec) ch2o_t03.inp 0.755534217819E+00 OK ( 0.43 sec) ch2o_t04.inp 0.718756134707E+00 OK ( 0.40 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-12-05_12-30-22/tests/DFTB/regtest-debug (62 of 255) done in 3.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-12-05_12-30-22/tests/QS/regtest-ot (64 of 255) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-12-05_12-30-22/tests/QS/regtest-kp-3 cc1.inp -45.38964266770483 OK ( 41.30 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-12-05_12-30-22/tests/QS/regtest-kp-3 (57 of 255) done in 42.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-12-05_12-30-22/tests/QS/regtest-gpw-1 (65 of 255) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-12-05_12-30-22/tests/QS/regtest-gpw-8 bug_ai_moments.inp 0.28412117 OK ( 0.64 sec) si8_broy_stm.inp -30.92831595126398 OK ( 5.19 sec) si8_broy_wc.inp 1902.3463021694 OK ( 3.28 sec) si8_broy_wc_crazy.inp 149.4749285591 OK ( 3.81 sec) si8_broy_wc_crazy_ene.inp 154.1072048800 OK ( 4.09 sec) si8_broy_dav_t300.inp -30.97124289409073 OK ( 5.69 sec) si8_broy_dav_t300_r.inp -31.06536104796986 OK ( 7.94 sec) si8_broy_dav_t5000_r.inp -31.15851464206628 OK ( 5.15 sec) si8_broy_dav_t300_lsd.inp -30.97300207097127 OK ( 9.87 sec) si8_broy_std_md.inp -31.06548770703452 OK ( 13.77 sec) si8_broy_dav_md.inp -31.07283550686709 OK ( 13.64 sec) si8_broy_davsparse_md.inp -31.06607603274014 OK ( 13.35 sec) si8_broy_ch.inp -30.95911274385507 OK ( 10.15 sec) mao_1.inp -34.30168601758611 OK ( 12.37 sec) mao_2.inp -34.30168601758611 OK ( 12.40 sec) mao_3.inp -34.30168601758611 OK ( 12.45 sec) mao_4.inp -16.76483187199723 OK ( 11.76 sec) mao_5.inp -17.15424637321077 OK ( 3.22 sec) local_energy.inp -34.30165995965511 OK ( 4.18 sec) local_stress.inp -31.06560242697204 OK ( 15.45 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-12-05_12-30-22/tests/QS/regtest-gpw-8 (44 of 255) done in 175.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-12-05_12-30-22/tests/QS/regtest-ps-implicit-2-1 (66 of 255) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-12-05_12-30-22/tests/QS/regtest-rel h2o-1.inp -75.93975427734182 OK ( 6.02 sec) h2o-2.inp -75.93978939364203 OK ( 5.28 sec) h2o-3.inp -75.94409355395807 OK ( 19.95 sec) h2o-4.inp -75.95928404000254 OK ( 21.81 sec) h2o-5.inp -75.51398967196891 OK ( 20.27 sec) Hg_rel.inp -19596.66535585410747 OK ( 24.31 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-12-05_12-30-22/tests/QS/regtest-rel (53 of 255) done in 101.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-12-05_12-30-22/tests/QS/regtest-rtp-3 (67 of 255) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-12-05_12-30-22/tests/QS/regtest-mom-2 h2o_pbe0_admm-none_gs.inp -17.24953726499797 OK ( 19.78 sec) h2o_pbe0_admm-none_mom_s1.inp -16.94460291505702 OK ( 19.68 sec) h2o_pbe0_admm-none_mom_s2.inp -16.85700206146388 OK ( 26.68 sec) h2o_pbe0_admm-none_t1.inp -16.95601021349956 OK ( 31.93 sec) h2o_pbe0_admm-none_mom_t2.inp -16.87732775153639 OK ( 27.48 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-12-05_12-30-22/tests/QS/regtest-mom-2 (51 of 255) done in 129.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-12-05_12-30-22/tests/QS/regtest-dft-vdw-corr-3 (68 of 255) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-12-05_12-30-22/tests/Fist/regtest-7-1 uo2_shell_nve.inp -0.118520798627E+03 OK ( 2.07 sec) uo2_shell_nve_r.inp -0.118527186788E+03 OK ( 1.86 sec) uo2_shell_nvt.inp -0.118491617892E+03 OK ( 2.10 sec) uo2_shell_nvt_res.inp -0.118452233677E+03 OK ( 3.35 sec) uo2_shell_nvt_res_2.inp -0.118456366184E+03 OK ( 3.37 sec) uo2_shell_npti_b.inp -0.118474601750E+03 OK ( 2.30 sec) uo2_shell_npti.inp -0.118479980258E+03 OK ( 2.61 sec) uo2_shell_npt300.inp -0.118480543474E+03 OK ( 2.49 sec) uo2_shell_npt_msd.inp -0.118500766505E+03 OK ( 0.13 sec) uo2_nvt-1.inp -0.148187064345E+02 OK ( 0.40 sec) uo2_nvt.inp -0.148123953364E+02 OK ( 0.28 sec) uo2_nvt_0.inp -0.400382176035E+00 OK ( 0.96 sec) uo2_nvt_1.inp -0.709095213213E+01 OK ( 0.14 sec) uo2_nvt_2.inp -0.708697516574E+01 OK ( 1.20 sec) uo2_nvt_3.inp -0.707933127356E+01 OK ( 1.03 sec) uo2_nvt_4.inp -0.708325654905E+01 OK ( 1.16 sec) uo2_shell_nvt_shnose.inp -0.118490839488E+03 OK ( 2.48 sec) uo2_shell_nvt_shnose_r.inp -0.118456979583E+03 OK ( 2.21 sec) uo2_shell_nvt_shnose_b.inp -0.118480159371E+03 OK ( 2.26 sec) uo2_shell_nvt_shnose_c.inp -0.118482609833E+03 OK ( 2.27 sec) uo2_shell_nvt_shnosemass.inp -0.118480159371E+03 OK ( 2.46 sec) uo2_shell_nvt_shnosemass_r.inp -0.118439337147E+03 OK ( 2.46 sec) uo2_shell_nve_shnose.inp -0.118486599707E+03 OK ( 3.63 sec) uo2_shell_nvt_tkind.inp -0.118491617892E+03 OK ( 2.32 sec) uo2_shell_nvt_tkind_1.inp -0.118491617892E+03 OK ( 2.10 sec) uo2_shell_nvt_shCSVR.inp -0.118475372005E+03 OK ( 2.27 sec) uo2_shell_nvt_shCSVR_NOSE.inp -0.118490839488E+03 OK ( 2.26 sec) uo2_shell_nvt_shCSVR_R.inp -0.118434129293E+03 OK ( 2.22 sec) uo2_shell_npe_1.inp -0.118520483143E+03 OK ( 2.40 sec) uo2_shell_npe_2.inp -0.118483192177E+03 OK ( 2.79 sec) uo2_shell_npe_2res.inp -0.118447611436E+03 OK ( 2.72 sec) uo2_shell_npe_3.inp -0.118512674801E+03 OK ( 2.71 sec) uo2_shell_npe_4.inp -0.118512945670E+03 OK ( 2.57 sec) uo2_shell_npe_5.inp -0.118481755547E+03 OK ( 2.66 sec) uo2_shell_npe_6.inp -0.118483273824E+03 OK ( 2.70 sec) uo2_shell_nve_vdt.inp -0.118528714746E+03 OK ( 5.04 sec) uo2_shell_nve_vdt_r.inp -0.118525319398E+03 OK ( 4.96 sec) uo2_shell_npt_vdt.inp -0.118264970082E+03 OK ( 5.19 sec) uo2_shell_npt_vdt_2.inp -0.117998080269E+03 OK ( 5.68 sec) uo2_shell_nve_dsc.inp -0.117674397581E+03 OK ( 3.91 sec) uo2_shell_npt_dsc.inp -0.118068236454E+03 OK ( 9.28 sec) uo2_shell_nve_zbl.inp -0.118482304333E+03 OK ( 3.82 sec) uo2_shell_nve_cascade.inp -0.118497693908E+03 OK ( 4.04 sec) UO2-4x4x4-core-forces.inp 0.000000 OK ( 1.19 sec) UO2-4x4x4-core-shell-debug.inp 0.000013675593 OK ( 1.99 sec) UO2-4x4x4-shell-forces.inp 0.000000 OK ( 1.21 sec) UO2-4x4x4-autofit.inp -948.240950200151019 OK ( 1.44 sec) UO2-2x2x2-conn_user.inp 1 OK ( 0.18 sec) UO2-2x2x2-conn_user_nvt.inp -0.774510363915E+02 OK ( 0.31 sec) UO2-2x2x2-coord-0.inp -77.461096471996370 OK ( 0.16 sec) UO2-2x2x2-coord-1.inp -77.461096471996385 OK ( 0.21 sec) UO2-2x2x2-coord-2.inp -77.461096471996413 OK ( 0.18 sec) UO2-2x2x2-coord-3.inp -77.461096471996441 OK ( 0.21 sec) UO2-2x2x2-coord-scaled-1.inp -77.461096482420359 OK ( 0.19 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-12-05_12-30-22/tests/Fist/regtest-7-1 (50 of 255) done in 139.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-12-05_12-30-22/tests/Fist/regtest-opt (69 of 255) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-12-05_12-30-22/tests/Pimd/regtest-2 water-micro-helium.inp 1.0713489620190629E-003 OK ( 43.84 sec) water-micro-helium-therminit.inp 1.0713749938279322E-003 OK ( 46.58 sec) w512_pint_nose.inp 9.5780711530207618 OK ( 2.65 sec) w512_pint_gle.inp -3.5646497002021138 OK ( 3.73 sec) w512_pint_pile.inp 3.1079980573534360 OK ( 5.55 sec) w512_pint_piglet.inp 218.99114652708687 OK ( 33.23 sec) w512_pint_qtb_fp0.inp 3.1097152626525633 OK ( 5.97 sec) w512_pint_qtb_fp1.inp 3.1102704018037839 OK ( 5.51 sec) w512_pint_qtb_fp1-1.restart 8.5170440538048595 OK ( 6.26 sec) centroid_velocity_init.inp 0.32999751991202309 OK ( 0.55 sec) he32_density.inp -2.1415575929544179E-005 OK ( 6.36 sec) he32_only_worm.inp 3.2848032583585626E-004 OK ( 27.29 sec) he32_only_worm_restart.inp 3.1056893819001905E-004 OK ( 10.28 sec) water-in-helium-worm.inp -4.2435303435776743E-004 OK ( 26.36 sec) water-in-helium-striding.inp 9.2149634888323700E-002 OK ( 26.55 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-12-05_12-30-22/tests/Pimd/regtest-2 (32 of 255) done in 275.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-12-05_12-30-22/tests/QS/regtest-hfx-block (70 of 255) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-12-05_12-30-22/tests/QS/regtest-kp-2 Ar_1.inp - OK ( 45.98 sec) Ar_2.inp -1055.79170847235082 OK ( 3.30 sec) Ar_3.inp -1055.30526447111311 OK ( 3.40 sec) Al_1_4.inp -8.27931596226240 OK ( 30.50 sec) H_sym.inp - OK ( 1.40 sec) cc1.inp -45.64761389790377 OK ( 36.35 sec) cc2.inp -46.03625569798424 OK ( 38.84 sec) C_bs.inp -11.26359819446582 OK ( 3.32 sec) C_band1.inp -45.08915810850814 OK ( 12.98 sec) C_band2.inp -45.08915810850814 OK ( 12.99 sec) C_band3.inp -45.08903830921194 OK ( 16.97 sec) ccn1.inp 12.8455 OK ( 10.68 sec) ccn2.inp 12.8456 OK ( 16.85 sec) ccn3.inp 3.7586 OK ( 5.80 sec) ccn4.inp 3.7586 OK ( 8.93 sec) cc2_lri.inp -55.63725191092185 OK ( 19.25 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-12-05_12-30-22/tests/QS/regtest-kp-2 (34 of 255) done in 274.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-12-05_12-30-22/tests/QS/regtest-ls-rtp (71 of 255) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-12-05_12-30-22/tests/QS/regtest-admm-qps CH4-ADMMS-stress-tensor-analytical.inp -7.51798083295860 OK ( 10.23 sec) CH4-ADMMS-stress-tensor-numerical.inp -7.51798083158593 OK ( 30.88 sec) H2O-ADMMP-OPTX.inp -16.85527517093382 OK ( 3.29 sec) H2O-ADMMS.inp -16.85334183947307 OK ( 4.40 sec) H2O-ADMMQ_debug_forces.inp -16.86300163905328 OK ( 30.23 sec) O2-triplett-ADMMP-debug_forces.inp -28.66538183257136 OK ( 39.50 sec) O2-triplett-ADMMS.inp -31.21968910742898 OK ( 7.28 sec) H2O-ADMMS-OPTX.inp -16.85655784132824 OK ( 3.69 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-12-05_12-30-22/tests/QS/regtest-admm-qps (54 of 255) done in 133.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-12-05_12-30-22/tests/QMMM/SE/regtest-force-mixing (72 of 255) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-12-05_12-30-22/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 -17.137404051037041 OK ( 11.62 sec) h2o_pint_qs_nose.inp -17.129537082566632 OK ( 11.06 sec) h2o_pint_qs_nose_restart.inp -17.129536882619881 OK ( 11.58 sec) h2o_pint_exact_harm.inp 2.8542777100474962E-003 OK ( 0.14 sec) h2o_pint_rpmd.inp 1.1503487725277858E-002 OK ( 0.14 sec) h2o_pint_constraints_nose.inp 9.7527488124538198E-003 OK ( 0.16 sec) h2o_pint_constraints_exact.inp 2.8127812079331740E-003 OK ( 0.12 sec) he32_only.inp -2.1415575929544179E-005 OK ( 51.56 sec) he32_only_restart.inp -1.4377236656991926E-005 OK ( 49.03 sec) water-in-helium.inp 1.0717546824070656E-003 OK ( 47.48 sec) water-in-helium-restart.inp 1.0716120146125447E-003 OK ( 46.83 sec) water-in-helium-lastforce.inp 1.0708166830830544E-003 OK ( 47.57 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-12-05_12-30-22/tests/Pimd/regtest-1 (31 of 255) done in 315.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-12-05_12-30-22/tests/QS/regtest-xc (73 of 255) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-12-05_12-30-22/tests/QS/regtest-ps-implicit-2-1 H2O_periodic.inp -17.23756105672481 OK ( 34.05 sec) H2plus2_implicit_md.inp -0.480570779548552 OK ( 24.78 sec) Hplus_dbl_cstr_md.inp -0.240556884153796 OK ( 12.59 sec) H2O_dbl_cstr_otcg.inp -17.21985837788871 OK ( 15.86 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-12-05_12-30-22/tests/QS/regtest-ps-implicit-2-1 (66 of 255) done in 90.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-12-05_12-30-22/tests/QS/regtest-hfx-wfn-fitting (74 of 255) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-12-05_12-30-22/tests/QS/regtest-gpw-1 Ar.inp -21.04944231395037 OK ( 0.67 sec) NO2_lsd.inp -41.80953286582679 OK ( 2.42 sec) Ar-2.inp -21.04944231395037 OK ( 0.84 sec) Ar-3.inp -21.04610871679218 OK ( 0.55 sec) H2O_tddfpt.inp - OK ( 3.15 sec) H2O-tddfpt-saop.inp -17.25120086999110 OK ( 7.75 sec) Ar-4.inp -21.02354170107168 OK ( 1.38 sec) Ar-5.inp -20.99356122927982 OK ( 0.65 sec) pyridine.inp -57.88808976772959 OK ( 1.78 sec) Ar-12.inp -20.98454527375588 OK ( 0.20 sec) Ar-6.inp -63.10192148105104 OK ( 0.57 sec) Ar-7.inp -63.10192148105123 OK ( 0.54 sec) Ar-8.inp -63.10192148105124 OK ( 0.44 sec) Ar-9.inp -63.29915444324045 OK ( 0.82 sec) Ar-10.inp -63.29916456439262 OK ( 0.75 sec) Ar-11.inp -63.29916456439263 OK ( 0.75 sec) Ar-13.inp -21.19887770475323 OK ( 1.77 sec) K2.inp -0.37652979317666 OK ( 1.67 sec) H2.inp -1.06345574964566 OK ( 0.42 sec) H2O-geoopt.inp -17.15265559026894 OK ( 1.77 sec) H2O-fixed.inp -17.15247383327695 OK ( 1.58 sec) h2o_dip_berry.inp 2.91646301 OK ( 0.60 sec) h2o_dip_iso.inp 2.88539751 OK ( 0.54 sec) H2-inpp.inp - OK ( 0.38 sec) vdW_PP_GRIMME.inp -0.00291071418172 OK ( 0.55 sec) core_pp_1.inp -17.06757316686468 OK ( 0.32 sec) core_pp_2.inp -16.52445511182569 OK ( 0.57 sec) vdW_PP_GRIMME_p1.inp -0.00136518419307 OK ( 0.08 sec) vdW_PP_GRIMME_p2.inp -0.03685997321302 OK ( 0.64 sec) Ar-fine-1.inp -21.10344502369166 OK ( 0.34 sec) H2O-none.inp -17.64549062000246 OK ( 0.25 sec) H2O-noheader.inp -17.64549062000246 OK ( 0.31 sec) h4.t1.inp -2.09271001057910 OK ( 0.49 sec) h4.t2.inp -1.16908577343932 OK ( 0.61 sec) h4.t3.inp -2.02728809228925 OK ( 0.59 sec) h4.t4.inp 2.20545334174382 OK ( 0.64 sec) h4.t5.inp -2.09271001057910 OK ( 0.47 sec) h2.t1.inp -1.13667556232085 OK ( 4.57 sec) h2.t2.inp -1.13667556232085 OK ( 5.25 sec) Li2-0-SCF-PBE.inp -3.49794779473645 OK ( 22.55 sec) Li2-1-nSCF-EV.inp -3.56444711606754 OK ( 0.78 sec) Li2-2-nSCF-EV93.inp -3.88884912686047 OK ( 0.82 sec) Li2-3-nSCF-EV93.inp 0.054496680776 OK ( 0.92 sec) Li2-4-nSCF-EV93.inp -0.128993904859 OK ( 0.92 sec) Ne_debug.inp -34.33457110264354 OK ( 2.94 sec) ghost_md.inp 0.00000000000000 OK ( 2.34 sec) hf.inp -19.51410572377945 OK ( 0.23 sec) He_PBE.inp -1.14398524502662 OK ( 1.02 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-12-05_12-30-22/tests/QS/regtest-gpw-1 (65 of 255) done in 97.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-12-05_12-30-22/tests/QS/regtest-tddfpt (75 of 255) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-12-05_12-30-22/tests/DFTB/regtest-scc-2 base1.inp -4.08611632954554 OK ( 0.68 sec) base2.inp -4.08611630192434 OK ( 3.62 sec) base3.inp -4.08519715577319 OK ( 7.30 sec) str1.inp -4.08612900850098 OK ( 8.17 sec) str2.inp -32.67544573650540 OK ( 50.79 sec) str3.inp -4.08521550626912 OK ( 47.23 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-12-05_12-30-22/tests/DFTB/regtest-scc-2 (61 of 255) done in 120.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-12-05_12-30-22/tests/QS/regtest-tddfpt-stda (76 of 255) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-12-05_12-30-22/tests/QS/regtest-gpw-3 H+.inp 0.01842623370790 OK ( 0.72 sec) H+.TI.inp 0.01842623370778 OK ( 0.77 sec) He2H-.inp -0.64219584509867 OK ( 0.54 sec) H+-bloechl.inp 0.01842328533413 OK ( 0.40 sec) He2H-bloechl-md.inp -0.53855807719351 OK ( 0.91 sec) He2H-bloechl.inp -0.33998448719728 OK ( 0.43 sec) H2O-bloechl.inp -17.15579833529075 OK ( 3.01 sec) H2O-bloechl-Spl.inp -17.15578542650812 OK ( 3.11 sec) H2O-bloechl-restraint.inp -17.14839328267293 OK ( 3.71 sec) CN.inp 0.751382 OK ( 0.47 sec) rsgrid-dist-1.inp -1.71460241033641 OK ( 3.10 sec) 2H2O_bsse.inp -0.000221 OK ( 1.33 sec) 2H2O_bsse_r.inp -0.000221 OK ( 0.91 sec) 3H2O_bsse.inp -1.271011 OK ( 2.73 sec) 3H2O_bsse_multi_LIST.inp -1.271011 OK ( 2.86 sec) OH-H2O-bsse.inp -0.112213 OK ( 6.81 sec) H2O-langevin-1.inp -17.14549194468278 OK ( 1.06 sec) H2O-langevin-2.inp -17.14566019286751 OK ( 0.74 sec) H2O-ref-1.inp -17.14023455320292 OK ( 1.51 sec) H2O-ref-2.inp -17.14023455845744 OK ( 0.96 sec) H2O-ata.inp -17.14619644944925 OK ( 1.04 sec) CN-lowdin.inp 1.000000 OK ( 0.71 sec) H-ROKS.inp -0.47437344093798 OK ( 0.67 sec) N-ROKS.inp -9.72861898224379 OK ( 0.95 sec) O2-ROKS.inp -31.86289250218326 OK ( 3.15 sec) H+solv1.inp -0.10460403923654 OK ( 2.02 sec) H2O-solv.inp -14.76967241543178 OK ( 2.43 sec) H2O-solv2.inp -14.76967241543178 OK ( 2.42 sec) H2O-xc_none.inp -13.34544293762803 OK ( 1.98 sec) dynamics.inp -15.53408184303552 OK ( 0.47 sec) CH3OH.inp - OK ( 0.65 sec) rsgrid-dist-2.inp -17.15330028606838 OK ( 2.23 sec) rsgrid-dist-3.inp -16.47649111001159 OK ( 2.15 sec) dynamics-2.inp -17.19699427513595 OK ( 2.41 sec) ghost_overlap.inp -17.10554013359484 OK ( 1.80 sec) ghost_overlap_vdw.inp -17.10561530430214 OK ( 1.87 sec) NO2-mulliken.inp 1.000000 OK ( 2.98 sec) NO2-lowdin.inp 1.000000 OK ( 2.83 sec) O2-UKS-GPW-relax_multip.inp -31.86509210053485 OK ( 1.00 sec) H2O-UKS-GPW-relax_multip.inp -17.15478069242791 OK ( 7.00 sec) O2-UKS-OTdiag-relax_multip.inp -31.86509209577838 OK ( 14.98 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-12-05_12-30-22/tests/QS/regtest-gpw-3 (63 of 255) done in 106.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-12-05_12-30-22/tests/QS/regtest-libxc (77 of 255) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-12-05_12-30-22/tests/QS/regtest-slab hbn3_1h2o_ff.inp 7.74956799 OK ( 28.80 sec) hbn3_1h2o_ff_pyz.inp 29.86872919 OK ( 27.88 sec) hbn3_1h2o_dipcor_ff.inp 13.98684707 OK ( 28.15 sec) hbn3_1h2o_dipcor_ff_pyz.inp 31.32520255 OK ( 29.99 sec) hbn3_1h2o_ff_pyz_2dps.inp 30.03289242 OK ( 27.31 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-12-05_12-30-22/tests/QS/regtest-slab (58 of 255) done in 145.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-12-05_12-30-22/tests/QS/regtest-ps-implicit-2-2 (78 of 255) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-12-05_12-30-22/tests/QS/regtest-ot C2H4-init.inp -12.67942273926146 OK ( 0.47 sec) C2H4.inp -13.40449179131765 OK ( 2.27 sec) He2_ddapc_constraint.inp -5.12409717641039 OK ( 2.33 sec) He2_ddapc_constraint-2.inp -45.93903788327009 OK ( 2.69 sec) He2_ddapc_constraint-3.inp -6.83736408106376 OK ( 3.32 sec) He2_none.inp -5.14307655580264 OK ( 1.44 sec) He2_none_full_all.inp -5.14633419449020 OK ( 3.14 sec) He2_none_full_single.inp -5.14635296460519 OK ( 2.75 sec) He2_none_full_inverse.inp -5.14635321492293 OK ( 2.89 sec) He2_lumos.inp - OK ( 6.90 sec) H2O-geo-ot-evals.inp -16.79779859561359 OK ( 1.15 sec) H2O-geo-ot-mols.inp -33.56384349082509 OK ( 2.51 sec) H2O-geo-ot-pdos.inp -17.11010057083329 OK ( 3.99 sec) H2O-geo-pdos.inp -17.11090886162146 OK ( 3.51 sec) H2O-geo-pdos_comp.inp -17.11090886166312 OK ( 5.34 sec) H2O-geo-ot-pdos-lumo-comp.inp -17.11010057083343 OK ( 6.09 sec) H2O-geo-pdos_comp_list.inp -17.11090886166312 OK ( 5.77 sec) H2O-geo-ot-lumo-all.inp -17.08951226957500 OK ( 3.88 sec) sic_ddapc_rt.inp -13.49756236389780 OK ( 1.59 sec) He2_ddapc_constraint-4.inp -5.11306984458356 OK ( 2.37 sec) H2-BECKE-MD.inp -1.22343353229862 OK ( 14.12 sec) H2-diffBECKE-ET_coupling.inp -1.242579463115974 OK ( 6.83 sec) sic_energy.inp -16.68885651353138 OK ( 0.71 sec) C2H4-elf.inp -13.40989428421631 OK ( 1.85 sec) He_a_xyz.inp -2.79892971636483 OK ( 0.25 sec) He_a_xz.inp -2.79892418663802 OK ( 0.22 sec) He_a_yz.inp -2.79892418663802 OK ( 0.21 sec) He_a_xy.inp -2.79892418663801 OK ( 0.20 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 ( 0.27 sec) H2O-geo-dos-1.inp -17.11090886164499 OK ( 3.58 sec) H2O-geo-dos-2.inp -17.11090886164508 OK ( 4.13 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-12-05_12-30-22/tests/QS/regtest-ot (64 of 255) done in 110.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-12-05_12-30-22/tests/QMMM/QS/regtest-1 (79 of 255) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-12-05_12-30-22/tests/QS/regtest-rtp-3 wfn_mix_0.inp -17.19408422718475 OK ( 4.28 sec) wfn_mix_1.inp -16.04727317021860 OK ( 1.92 sec) wfn_mix_2.inp -17.19408422718476 OK ( 8.21 sec) wfn_mix_loc-0.inp -17.18852591875699 OK ( 6.33 sec) wfn_mix_loc-1.inp -16.86459883778817 OK ( 3.44 sec) wfn_mix_loc_mark-0.inp -17.18852591875699 OK ( 5.57 sec) wfn_mix_loc_mark-1.inp -16.75084004876701 OK ( 2.43 sec) H2O_excit_emd.inp -0.166780672968E+02 OK ( 6.98 sec) H2O-delta-01.inp -16.81088193411482 OK ( 15.34 sec) H2O-delta-02.inp -17.17819891050897 OK ( 6.85 sec) H2O-delta-03.inp -16.81088185881683 OK ( 14.69 sec) H2O-delta-04.inp -17.17819854564583 OK ( 7.07 sec) H2O_rtp_dbcsr_gemm.inp -0.171661642587E+02 OK ( 7.69 sec) H2O_added_mos_emd.inp -17.16616425765394 OK ( 5.02 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-12-05_12-30-22/tests/QS/regtest-rtp-3 (67 of 255) done in 101.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-12-05_12-30-22/tests/QS/regtest-gpw-6-2 (80 of 255) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-12-05_12-30-22/tests/Fist/regtest-opt geo_opt_bfgs.inp -35.282422070543667 OK ( 0.47 sec) geo_opt_cg_2pnt.inp -35.282422123859654 OK ( 0.41 sec) geo_opt_cg_fit.inp -35.282422125840021 OK ( 0.90 sec) geo_opt_cg_gold.inp -35.282422125930886 OK ( 0.83 sec) geo_opt_lbfgs.inp -35.282422125160934 OK ( 0.25 sec) cell_opt_direct_bfgs.inp -35.644084205321519 OK ( 0.79 sec) cell_opt_direct_cg_2pnt.inp -35.644084205340725 OK ( 1.00 sec) cell_opt_direct_cg_gold.inp -35.644084195146789 OK ( 2.71 sec) cell_opt_direct_lbfgs.inp -35.644084204265063 OK ( 0.51 sec) cell_opt_bfgs_geo_opt_bfgs.inp -35.644084174653699 OK ( 3.14 sec) cell_opt_bfgs_geo_opt_lbfgs.inp -35.644084150809014 OK ( 1.80 sec) cell_opt_cg_2pnt_geo_opt_cg_2pnt.inp -35.644084203936664 OK ( 4.12 sec) cell_opt_cg_2pnt_geo_opt_lbfgs.inp -35.644084195334997 OK ( 3.25 sec) cell_opt_lbfgs_geo_opt_lbfgs.inp -35.644084198195308 OK ( 1.21 sec) cs_geo_opt_bfgs.inp -34.165775691655021 OK ( 0.51 sec) cs_geo_opt_cg_2pnt.inp -34.165775860242007 OK ( 0.55 sec) cs_geo_opt_cg_fit.inp -34.165775838192282 OK ( 1.47 sec) cs_geo_opt_cg_gold.inp -34.165775835825663 OK ( 1.54 sec) cs_geo_opt_lbfgs.inp -34.165775670048347 OK ( 0.26 sec) cs_cell_opt_direct_bfgs.inp -34.187395867233448 OK ( 0.78 sec) cs_cell_opt_direct_cg_2pnt.inp -34.187395869048999 OK ( 0.75 sec) cs_cell_opt_direct_cg_gold.inp -34.187395869391729 OK ( 3.16 sec) cs_cell_opt_direct_lbfgs.inp -34.187395866212128 OK ( 0.46 sec) cs_cell_opt_bfgs_geo_opt_bfgs.inp -34.187394923767918 OK ( 2.36 sec) cs_cell_opt_bfgs_geo_opt_lbfgs.inp -34.187395702608462 OK ( 1.03 sec) cs_cell_opt_cg_2pnt_geo_opt_cg_2pnt.inp -34.187395859429060 OK ( 2.45 sec) cs_cell_opt_cg_2pnt_geo_opt_lbfgs.inp -34.187395862393245 OK ( 1.92 sec) cs_cell_opt_lbfgs_geo_opt_lbfgs.inp -34.187395837533600 OK ( 1.50 sec) mc_cs_geo_opt_lbfgs.inp -136.663104867265645 OK ( 0.58 sec) cell_sym_cubic.inp -129.122479139533766 OK ( 2.77 sec) cell_sym_hexagonal.inp -129.052065323212446 OK ( 3.56 sec) cell_sym_monoclinic.inp -129.286370339388270 OK ( 3.11 sec) cell_sym_monoclinic_gamma_ab.inp -129.236926702796865 OK ( 2.96 sec) cell_sym_none.inp -129.286370366024954 OK ( 3.42 sec) cell_sym_orthorhombic.inp -129.286369452640088 OK ( 3.27 sec) cell_sym_rhombohedral.inp -129.034371050821164 OK ( 2.37 sec) cell_sym_tetragonal_ab.inp -129.236924447190063 OK ( 2.44 sec) cell_sym_tetragonal_ac.inp -129.221951277823962 OK ( 2.62 sec) cell_sym_tetragonal_bc.inp -129.123186086827815 OK ( 2.46 sec) cell_sym_tetragonal.inp -129.236924413512725 OK ( 2.23 sec) cell_sym_triclinic.inp -129.286370270955018 OK ( 2.66 sec) cell_opt_constraint_none.inp -1210.562919201193154 OK ( 1.87 sec) cell_opt_constraint_xy.inp -1210.460826328446956 OK ( 1.72 sec) cell_opt_constraint_z.inp -1210.524637046947419 OK ( 1.37 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-12-05_12-30-22/tests/Fist/regtest-opt (69 of 255) done in 96.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-12-05_12-30-22/tests/Fist/regtest-12 (81 of 255) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-12-05_12-30-22/tests/QS/regtest-hfx-block H2-block-01.inp -5.92585104418980 OK ( 13.51 sec) H2-block-02.inp -5.92585104418979 OK ( 14.12 sec) H2-block-03.inp -5.92585104418980 OK ( 14.22 sec) H2-block-04.inp -5.92585104418980 OK ( 14.23 sec) H2-block-05.inp -6.05772455352326 OK ( 3.73 sec) H2-block-06.inp -5.79943194410651 OK ( 29.46 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-12-05_12-30-22/tests/QS/regtest-hfx-block (70 of 255) done in 92.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-12-05_12-30-22/tests/QS/regtest-lvlshift (82 of 255) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-12-05_12-30-22/tests/QS/regtest-dft-vdw-corr-3 argon05.inp -85.02754472903392 OK ( 7.43 sec) argon06.inp -85.18920856558604 OK ( 3.88 sec) argon07.inp -85.02497817793915 OK ( 9.12 sec) argon08.inp -85.02306261372522 OK ( 9.37 sec) argon09.inp -85.02787775598838 OK ( 4.28 sec) argon10.inp -85.02786470427141 OK ( 4.46 sec) argon11.inp -84.67837136855277 OK ( 9.55 sec) argon12.inp -84.67843111945160 OK ( 11.78 sec) argon13.inp -84.81673425599679 OK ( 6.79 sec) argon14.inp -84.69943317947232 OK ( 3.60 sec) argon-beef.inp -42.46387625350559 OK ( 13.08 sec) dftd3bj_t1.inp -0.00355123783846 OK ( 0.42 sec) dftd3bj_t2.inp -0.05897356220363 OK ( 2.69 sec) dftd3bj_t3.inp -0.00112424003807 OK ( 7.55 sec) dftd3bj_t4.inp -84.2983390350 OK ( 4.21 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-12-05_12-30-22/tests/QS/regtest-dft-vdw-corr-3 (68 of 255) done in 104.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-12-05_12-30-22/tests/QS/regtest-plus_u (83 of 255) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-12-05_12-30-22/tests/DFTB/regtest-scc ch2o-1.inp -5.76250962732555 OK ( 0.40 sec) ch2o-2.inp -5.75087368892707 OK ( 0.14 sec) ch2o-3.inp -5.75463060809440 OK ( 0.33 sec) H+.inp 0.23499952945092 OK ( 0.67 sec) ch2o-4.inp -5.75087369849491 OK ( 0.27 sec) ch2o-5.inp -5.75463063389097 OK ( 1.01 sec) ch2o.inp -5.75087391751537 OK ( 0.11 sec) ch2o-r.inp -5.75087391754637 OK ( 0.09 sec) ch2o-p.inp -5.75087391754637 OK ( 0.10 sec) co.inp -5.04980895105760 OK ( 0.05 sec) h2o-1.inp -130.55701160134777 OK ( 2.85 sec) h2o-2.inp -130.54671457542989 OK ( 2.58 sec) h2o-3.inp -130.53135445145841 OK ( 2.75 sec) h2o-4.inp -130.55701202522681 OK ( 3.45 sec) h2o.inp -130.41378131485675 OK ( 1.49 sec) h2o_hb_corr.inp -12.22019537999129 OK ( 1.75 sec) ch2o-ot1.inp -5.75817760657274 OK ( 0.18 sec) ch2o-ot2.inp -5.60300975790435 OK ( 0.15 sec) ch2o-ot3.inp -5.74238713882779 OK ( 0.18 sec) ch2o-ot4.inp -5.71482283252281 OK ( 0.16 sec) ch2o-ot6.inp -5.72519022607778 OK ( 0.17 sec) h2o-5.inp -130.55701160134777 OK ( 3.79 sec) test-lsd.inp -5.75878702495212 OK ( 0.70 sec) fa_atprop.inp -5.75463073188987 OK ( 0.24 sec) fa2_atprop.inp -5.75087391754637 OK ( 0.08 sec) h2o_atprop.inp -130.55609411129313 OK ( 10.72 sec) h2o_md.inp -130.43511524968483 OK ( 6.72 sec) h2o_emd.inp -4.06522754234820 OK ( 2.29 sec) h2o_rtp.inp -4.06552855730937 OK ( 0.81 sec) c2h2_emd_mix.inp -3.91584441338061 OK ( 3.23 sec) h2o_hb_corr_1.inp -12.22019537999129 OK ( 2.18 sec) h2o_hb_corr_2.inp -12.22963138587384 OK ( 1.71 sec) h2o_disp1.inp -130.41378131485675 OK ( 1.89 sec) h2o_disp2.inp -130.75835613183949 OK ( 2.07 sec) h2o_disp3.inp -130.76542984866686 OK ( 8.88 sec) h2o-6.inp -131.25337252595827 OK ( 9.62 sec) h2o-7.inp -131.26536755467666 OK ( 11.18 sec) h2o-atprop1.inp -130.77763634728402 OK ( 12.83 sec) h2o-atprop2.inp -131.68099550861820 OK ( 12.30 sec) h2o-atprop3.inp -131.33465894123015 OK ( 8.51 sec) c_kp1.inp -13.76936383448729 OK ( 10.34 sec) c_kp2.inp -13.76786043591554 OK ( 9.11 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-12-05_12-30-22/tests/DFTB/regtest-scc (60 of 255) done in 152.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-12-05_12-30-22/tests/QS/regtest-ps-implicit-1-3 (84 of 255) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-12-05_12-30-22/tests/QS/regtest-tddfpt H2O_tddfpt-s-1.inp 0.602948E+00 OK ( 1.09 sec) H2O_tddfpt-t-1.inp 0.304878E+00 OK ( 0.93 sec) NO_tddfpt-s-1.inp 0.348494E+00 OK ( 4.91 sec) NO_tddfpt-t-1.inp 0.359779E+00 OK ( 4.98 sec) H2O_tddfpt-s-2.inp 0.543390E+00 OK ( 1.49 sec) H2O_tddfpt-t-2.inp 0.548605E+00 OK ( 1.72 sec) NO_tddfpt-t-2.inp 0.358683E+00 OK ( 5.65 sec) H2O_tddfpt-s-3.inp 0.543390E+00 OK ( 1.21 sec) H2O_tddfpt-t-3.inp 0.579030E+00 OK ( 1.49 sec) NO_tddfpt-s-3.inp 0.350929E+00 OK ( 3.49 sec) NO_tddfpt-t-3.inp 0.358683E+00 OK ( 5.40 sec) H2O_tddfpt_NTO.inp 0.551476E+00 OK ( 2.41 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-12-05_12-30-22/tests/QS/regtest-tddfpt (75 of 255) done in 41.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-12-05_12-30-22/tests/QS/regtest-admm-4 (85 of 255) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-12-05_12-30-22/tests/QS/regtest-xc 1He_PBE.inp -2.892132544940 OK ( 0.03 sec) 1He_PBEsol.inp -2.857059742372 OK ( 0.02 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 ( 14.89 sec) 3H2_PBE.inp -0.79527067237614 OK ( 23.12 sec) 1H2_PBEsol.inp -1.14060061541948 OK ( 15.57 sec) 3H2_PBEsol.inp -0.77570074529871 OK ( 24.35 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-12-05_12-30-22/tests/QS/regtest-xc (73 of 255) done in 85.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-12-05_12-30-22/tests/ATOM/regtest-1 (86 of 255) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-12-05_12-30-22/tests/QS/regtest-ls-rtp H2O-ls-emd.inp -17.08906866055968 OK ( 4.04 sec) H2O-ls-emd-ewindow.inp 0.05293807927566 OK ( 3.02 sec) H2O-ls-emd-ngs.inp -17.02550719537808 OK ( 1.67 sec) H2O-ls-rtp-bch.inp -17.08907706662018 OK ( 1.73 sec) H2O-ls-rtp.inp -17.08907732641315 OK ( 2.80 sec) H2O-ls-rtp-scf-restart.inp -17.08907732641315 OK ( 0.72 sec) H2O-ls-emd-scf-restart.inp -17.08906866055968 OK ( 1.21 sec) H2O-ls-emd-mcweeny.inp -17.08906866055957 OK ( 3.99 sec) H2O-ls-emd-mcweeny-rt-restart.inp -17.08905987336595 OK ( 1.28 sec) emd-KG.inp -18.11820168769541 OK ( 2.40 sec) H2plus-ls-rtp.inp -0.52809706445685 OK ( 2.14 sec) H2plus-ls-rtp2.inp -0.53624161700166 OK ( 2.07 sec) H2O-ls-emd-mixing.inp -17.08894042536326 OK ( 7.22 sec) Ar_mixed_aa_planar-rtp-osc-field.inp -21.07372556816874 OK ( 67.89 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-12-05_12-30-22/tests/QS/regtest-ls-rtp (71 of 255) done in 108.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-12-05_12-30-22/tests/QS/regtest-gw-ic-model (87 of 255) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-12-05_12-30-22/tests/QS/regtest-gw-ic-model IC_no_wf_update.inp RUNTIME FAIL <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-12-05_12-30-22/tests/QS/regtest-gw-ic-model (87 of 255) done in 6.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-12-05_12-30-22/tests/QS/regtest-almo-md (88 of 255) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-12-05_12-30-22/tests/QS/regtest-kp-1 c_1.inp -45.10384660417698 OK ( 12.80 sec) c_2.inp -45.68042106170508 OK ( 22.96 sec) c_3.inp -45.66762356227655 OK ( 14.74 sec) c_4.inp -45.66762356227655 OK ( 15.81 sec) c_5.inp -46.02680478899997 OK ( 8.96 sec) c_6.inp -45.65758013574234 OK ( 9.29 sec) c_gapw.inp -302.06260708591526 OK ( 17.93 sec) c_gapwxc.inp -45.66746891470726 OK ( 17.79 sec) cn_1.inp -49.27303752713088 OK ( 21.97 sec) c_dos.inp -45.65699752126595 OK ( 69.28 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-12-05_12-30-22/tests/QS/regtest-kp-1 (56 of 255) done in 215.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-12-05_12-30-22/tests/QS/regtest-pao-1 (89 of 255) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-12-05_12-30-22/tests/ATOM/regtest-pseudo C-HF-q4.inp 7.4541228020 OK ( 17.88 sec) C-HF-q4-semi.inp 7.4532330338 OK ( 13.94 sec) C-rsPBE-q4-semi.inp 7.3738759884 OK ( 15.52 sec) C-rsPBE-q4-num.inp 7.3738759830 OK ( 4.93 sec) C-rsPBE-q4-num-herm.inp 7.3738759268 OK ( 3.88 sec) H-B3LYP-q1.inp 2.5428633061 OK ( 20.59 sec) O-B97-q6.inp 30.4819187730 OK ( 19.21 sec) O-PBE0-q6.inp 2055.4452104835 OK ( 34.85 sec) O_KG.inp 0.9385716530E-01 OK ( 0.16 sec) C_nlcc_1.inp -6.841350380260 OK ( 0.14 sec) C_nlcc_2.inp -6.886838336582 OK ( 0.48 sec) C_nlcc_3.inp 21.5218938584 OK ( 7.77 sec) C_nlcc_4.inp 1463.9361658405 OK ( 41.52 sec) upf1.inp -5.352864657647 OK ( 0.80 sec) upf2.inp -5.363886120382 OK ( 1.05 sec) ecp1.inp -5.362932801635 OK ( 0.13 sec) ecp2.inp -5.362932801635 OK ( 0.13 sec) ecp3.inp -14.882766372377 OK ( 0.18 sec) C_basis1.inp -37.747721651890 OK ( 0.25 sec) C_basis2.inp -37.728835366125 OK ( 0.06 sec) C_basis3.inp -13.923782735900 OK ( 0.28 sec) C_grb.inp -5.360945665362 OK ( 0.73 sec) Li_NLCC.inp 0.5527955347 OK ( 2.41 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-12-05_12-30-22/tests/ATOM/regtest-pseudo (59 of 255) done in 196.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-12-05_12-30-22/tests/QS/regtest-ri-mp2 (90 of 255) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-12-05_12-30-22/tests/QMMM/SE/regtest-force-mixing Lysozyme_small_NVT.inp -0.663397284084E+03 OK ( 96.84 sec) tyrosine_NVT.inp -0.481716059883E+03 OK ( 20.23 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-12-05_12-30-22/tests/QMMM/SE/regtest-force-mixing (72 of 255) done in 119.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-12-05_12-30-22/tests/QS/regtest-almo-2 (91 of 255) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-12-05_12-30-22/tests/QS/regtest-tddfpt-stda CH2O_tddfpt_stda-s-1.inp 0.349917E+00 OK ( 6.12 sec) CH2Oplus_tddfpt_stda-lsd.inp 0.212156E+00 OK ( 15.33 sec) CH2O_tddfpt_stda-pbe-s.inp 0.125452E+00 OK ( 4.47 sec) CH2O_tddfpt_stda-xtb-s.inp 0.150483E+00 OK ( 0.33 sec) CH2O_stda-xtb-s.inp 0.256889E-01 OK ( 0.24 sec) H2O_tddfpt_stda-pbe-s.inp 0.599658E+00 OK ( 3.37 sec) H2Oplus_tddfpt_stda-pbe-lsd.inp 0.463329E+00 OK ( 6.10 sec) H2O_tddfpt_stda-pbe-t.inp 0.595565E+00 OK ( 2.91 sec) H2O_tddfpt_stda-pbe0-s.inp 0.637391E+00 OK ( 4.52 sec) H2O_tddfpt_stda-pbe0-t.inp 0.633489E+00 OK ( 4.41 sec) H2O_tddfpt_stda-s-1.inp 0.173064E+00 OK ( 0.92 sec) NO_tddfpt_stda-s-1.inp 0.375613E+00 OK ( 3.99 sec) water_xTB.inp 0.185374E+00 OK ( 10.29 sec) water_xTBi_NTO.inp 0.185374E+00 OK ( 11.07 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-12-05_12-30-22/tests/QS/regtest-tddfpt-stda (76 of 255) done in 80.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-12-05_12-30-22/tests/QS/regtest-nonortho (92 of 255) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-12-05_12-30-22/tests/QS/regtest-ps-implicit-2-2 H2O_mixed_periodic_aa_planar.inp -17.23324626887049 OK ( 27.33 sec) H2O_mixed_periodic_planar.inp -17.23057683721700 OK ( 31.36 sec) H2O_spatial_rho_dep_dielec.inp -17.22446450192009 OK ( 17.88 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-12-05_12-30-22/tests/QS/regtest-ps-implicit-2-2 (78 of 255) done in 79.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-12-05_12-30-22/tests/QS/regtest-gapw-4 (93 of 255) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-12-05_12-30-22/tests/Fist/regtest-12 water_3_dist_2.inp -0.146090953012E-03 OK ( 1.43 sec) water_3_dist_3.inp 0.125671951245E-02 OK ( 1.28 sec) water32_hbonds_3.inp -0.153983716098E-01 OK ( 0.14 sec) water32_hbonds_4.inp -0.306067373566E-01 OK ( 0.17 sec) water_massive.inp -0.643671130284E+01 OK ( 1.05 sec) water_3_dist_startC.inp -0.145189973903E-03 OK ( 1.37 sec) acn-3.inp - OK ( 0.96 sec) H2O-fixd-rest.inp 0.270339895452E-02 OK ( 0.20 sec) H2O-fixd-rest-2.inp 0.113616767819E-02 OK ( 0.16 sec) H2O-restraint_1.inp 0.302410439733E-02 OK ( 0.16 sec) H2O-restraint_2.inp 0.549027732099E-02 OK ( 0.15 sec) ethene_colv3.inp 0.444220660597E-02 OK ( 0.76 sec) nh3_4x6_fixd.inp -0.614486476805E+00 OK ( 0.41 sec) water_3_g3x3_fxd.inp -0.151680542408E-03 OK ( 1.14 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 ( 0.81 sec) water_3_dist_inter.inp 0.313590831335E-02 OK ( 1.26 sec) water_3_dist_inter2.inp -0.150416431078E-03 OK ( 1.30 sec) water_3_dist_mix.inp 0.237036295788E-02 OK ( 1.26 sec) H2O-constr_1_ext.inp -0.215250233164E-04 OK ( 0.15 sec) H2O-restraint_1_ext.inp 0.302410439733E-02 OK ( 0.17 sec) nh3_4x6_ext.inp -0.448911308961E+00 OK ( 0.38 sec) nh3_r4x6_ext.inp -0.448319509376E+00 OK ( 0.40 sec) water_3_g3x3_ext.inp 0.385661810330E-02 OK ( 1.28 sec) water_3_rg3x3_ext.inp 0.113447756830E-02 OK ( 1.31 sec) H2OFe-5_75-3.inp -0.468442186412E+01 OK ( 1.41 sec) H2OFe-5_75-4.inp -0.463709905128E+01 OK ( 1.52 sec) H2OFe-5_75-5.inp -0.463709905128E+01 OK ( 1.68 sec) H2OFe-5_75-6.inp -0.484120270229E+01 OK ( 1.84 sec) H2OFe-5_75-7.inp -0.506501402353E+01 OK ( 1.61 sec) water_3_dist_2_restr.inp 0.705966204145E-03 OK ( 1.70 sec) interface.inp -0.582242994901E+00 OK ( 0.09 sec) interface-2.inp - OK ( 0.08 sec) mfi_geo.inp 0.1229559807 OK ( 0.67 sec) mfi_geo2.inp 0.0119785072 OK ( 1.20 sec) mfi_geo3.inp 0.0000039863 OK ( 1.66 sec) nh3_fixd_x.inp -0.551955955308E+00 OK ( 0.76 sec) nh3_fixd_xy.inp -0.558215902527E+00 OK ( 0.81 sec) nh3_fixd_y.inp -0.546765909699E+00 OK ( 0.74 sec) nh3_fixd_z.inp -0.558873806830E+00 OK ( 0.70 sec) argon_opt_cell.inp -0.1961398419 OK ( 8.83 sec) argon_opt_cell_ks.inp -0.1951755572 OK ( 6.51 sec) argon_opt_cell_md.inp 0.1617110873 OK ( 1.28 sec) Si_tersoff.inp -4.9278652447 OK ( 2.63 sec) nptf_ortho.inp -0.168009364660E+01 OK ( 0.68 sec) nptf_ortho_screen.inp -0.168087079523E+01 OK ( 0.71 sec) bonded-1.inp 0.163326996014E-02 OK ( 0.11 sec) bonded-2.inp -0.321706670827E+00 OK ( 0.11 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-2020-12-05_12-30-22/tests/Fist/regtest-12 (81 of 255) done in 76.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-12-05_12-30-22/tests/QMMM/SE/regtest (94 of 255) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-12-05_12-30-22/tests/QMMM/QS/regtest-1 Ar-qmmm.inp -5.23877205314622 OK ( 0.31 sec) H2O-qmmm-gauss-1.inp -16.70851092184273 OK ( 5.49 sec) H2O-qmmm-gauss-2.inp -16.86188849951836 OK ( 0.92 sec) H2O-qmmm-gauss-3.inp -16.83342020737270 OK ( 1.29 sec) H2O-qmmm-gauss-4.inp -16.8201504947 OK ( 1.74 sec) H2O-qmmm-gauss-5.inp -16.86188849951836 OK ( 0.81 sec) H2O-qmmm-gauss-6.inp -16.78375982393609 OK ( 0.73 sec) H2O-qmmm-gauss-7.inp -16.89896479548630 OK ( 0.76 sec) H2O-qmmm-gauss-8.inp -16.87501328403233 OK ( 0.77 sec) H2O-qmmm-gauss-9.inp -16.69361998788434 OK ( 0.61 sec) H2O-qmmm-gauss-10.inp -16.76034008277714 OK ( 0.59 sec) H2O-qmmm-gauss-11.inp -16.5977721447 OK ( 1.20 sec) H2O-qmmm-gauss-12.inp -16.85836829399485 OK ( 0.82 sec) H2O-qmmm-gauss-13.inp -16.67363982385216 OK ( 1.74 sec) H2O-qmmm-none-1.inp -16.8984814276 OK ( 1.45 sec) H2O-qmmm-gauss-14.inp -17.1808434448 OK ( 3.48 sec) H2O-qmmm-gauss-15.inp -17.1591059586 OK ( 0.80 sec) H2O-qmmm-gauss-16.inp -17.1808130385 OK ( 1.57 sec) H2O-qmmm-gauss-17.inp -17.1808263887 OK ( 1.56 sec) H2O-qmmm-gauss-18.inp -17.4328106395 OK ( 2.44 sec) H2O-qmmm-gauss-19.inp -17.4328106395 OK ( 2.71 sec) H2O-qmmm-none-force-mixing-1.inp -33.47241414136429 OK ( 16.45 sec) H2O-qmmm-gauss-force-mixing-1.inp -50.19552620357933 OK ( 24.92 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-12-05_12-30-22/tests/QMMM/QS/regtest-1 (79 of 255) done in 83.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-12-05_12-30-22/tests/Fist/regtest-7-2 (95 of 255) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-12-05_12-30-22/tests/QS/regtest-plus_u H2O-rks-diag.inp 0.00810388142586 OK ( 2.17 sec) H2O-rks-otcg.inp 0.00810424619254 OK ( 2.87 sec) H2O-uks-diag.inp 0.00708260976912 OK ( 2.58 sec) H2O-uks-otcg.inp 0.00708256745374 OK ( 4.17 sec) H2O-rks-diag-mulliken.inp 0.04016461164772 OK ( 2.22 sec) H2O-rks-otcg-mulliken.inp 0.04016161480912 OK ( 3.29 sec) H2O-uks-diag-mulliken.inp 0.04340477282840 OK ( 2.55 sec) H2O-uks-otcg-mulliken.inp 0.04340807277070 OK ( 3.44 sec) H2O-rks-diag-lowdin.inp 0.03063888608614 OK ( 1.20 sec) H2O-rks-otcg-lowdin.inp 0.03063889566775 OK ( 0.29 sec) H2O-uks-diag-lowdin.inp 0.03279091877857 OK ( 1.54 sec) H2O-uks-otcg-lowdin.inp 0.03279099851082 OK ( 1.73 sec) H2O-rks-u_ramping.inp 0.04016157903075 OK ( 7.36 sec) H2O-uks-u_ramping.inp 0.04016672562244 OK ( 11.68 sec) H2O-rks-u_ramping_reset.inp 0.04016030368651 OK ( 9.27 sec) H2O-uks-u_ramping_reset.inp 0.04016518516618 OK ( 14.85 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-12-05_12-30-22/tests/QS/regtest-plus_u (83 of 255) done in 78.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-12-05_12-30-22/tests/QS/regtest-nmr-uks-1 (96 of 255) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-12-05_12-30-22/tests/QS/regtest-lvlshift c2h2-gpw-inverse.inp -12.47387109223785 OK ( 10.93 sec) c2h2-gpw-inverse.inp 0.261219 OK ( 10.78 sec) c2h2-gpw-off.inp -12.47387109223786 OK ( 10.67 sec) c2h2-gpw-off.inp 0.261219 OK ( 10.73 sec) c2h2-gpw-reduce.inp -12.47387109223785 OK ( 11.04 sec) c2h2-gpw-reduce.inp 0.261219 OK ( 10.63 sec) c2h2-gpw-restore.inp -12.47387109223785 OK ( 10.04 sec) c2h2-gpw-restore.inp 0.261219 OK ( 10.04 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-12-05_12-30-22/tests/QS/regtest-lvlshift (82 of 255) done in 88.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-12-05_12-30-22/tests/QS/regtest-hfx-periodic (97 of 255) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-12-05_12-30-22/tests/ATOM/regtest-1 Ac.inp -24338.791030114004 OK ( 0.08 sec) Ag.inp -5315.691187428837 OK ( 0.45 sec) Al.inp -242.815232497779 OK ( 0.29 sec) Am.inp -30427.792798441711 OK ( 0.55 sec) Ar.inp -526.694446799817 OK ( 0.24 sec) As.inp -2260.822276847644 OK ( 0.47 sec) At.inp -21838.167125322620 OK ( 0.11 sec) Au.inp -19017.203789898114 OK ( 0.22 sec) Ba.inp -8135.267022793012 OK ( 0.12 sec) Be.inp -12.028666750855 OK ( 0.05 sec) Bi.inp -21538.492056252468 OK ( 0.65 sec) B.inp -24.642996122822 OK ( 0.27 sec) Bk.inp -29092.102935137107 OK ( 0.44 sec) Br.inp -2573.230344502085 OK ( 0.06 sec) Ca.inp -36.624348718726 OK ( 0.09 sec) Cd.inp -4755.162250522526 OK ( 0.03 sec) Ce.inp -7580.953295739574 OK ( 0.22 sec) Cf.inp -32945.088998310348 OK ( 0.16 sec) C.inp -37.800453482379 OK ( 0.28 sec) Cl.inp -12.014421996940 OK ( 0.09 sec) Cm.inp -32145.587504854975 OK ( 0.11 sec) Co.inp -1380.064008932945 OK ( 0.24 sec) Cr.inp -1048.280115347587 OK ( 0.25 sec) Cs.inp -7783.852858866952 OK ( 0.43 sec) Cu.inp -1660.947580362257 OK ( 0.52 sec) Dy.inp -12424.359254432275 OK ( 0.34 sec) Er.inp -13365.376348109601 OK ( 0.32 sec) Es.inp -28975.418149043016 OK ( 0.03 sec) Eu.inp -11038.900942216133 OK ( 0.42 sec) Fe.inp -1269.185907354047 OK ( 0.06 sec) F.inp -24.155930244393 OK ( 0.13 sec) Fm.inp -31274.345815344779 OK ( 0.21 sec) Fr.inp -24256.533496930224 OK ( 0.41 sec) Ga.inp -141.305136524844 OK ( 0.14 sec) Gd.inp -10382.687670791562 OK ( 0.25 sec) Ge.inp -2076.605271023549 OK ( 0.56 sec) He.inp -2.855160426154 OK ( 0.04 sec) Hf.inp -14315.157855084755 OK ( 0.24 sec) Hg.inp -18489.969415112231 OK ( 0.62 sec) H.inp -0.457648648451 OK ( 0.03 sec) Ho.inp -12061.463640656388 OK ( 0.32 sec) I.inp -6277.337937891365 OK ( 0.02 sec) In.inp -5742.002592064518 OK ( 0.36 sec) Ir.inp -16809.392853649362 OK ( 0.43 sec) K.inp -599.894767798058 OK ( 0.03 sec) Kr.inp -1202.238539503374 OK ( 0.14 sec) La.inp -8907.178393447812 OK ( 0.17 sec) Li.inp -7.448964316275 OK ( 0.02 sec) Lr.inp -33560.761446558703 OK ( 0.19 sec) Lu.inp -13847.754838320005 OK ( 0.19 sec) Md.inp -32034.920390459174 OK ( 0.18 sec) Mg.inp -199.838235999807 OK ( 0.04 sec) Mn.inp -1148.426745992359 OK ( 0.25 sec) Mo.inp -7.280764062212 OK ( 0.09 sec) Na.inp -162.164361900050 OK ( 0.70 sec) Nb.inp -3788.706944734594 OK ( 0.29 sec) Nd.inp -9285.360557295489 OK ( 0.51 sec) Ne.inp -128.741292431383 OK ( 0.43 sec) Ni.inp -1507.584369129008 OK ( 0.50 sec) N.inp -54.324392743876 OK ( 0.23 sec) No.inp -32781.062987846992 OK ( 0.12 sec) Np.inp -26324.227023421870 OK ( 0.11 sec) O.inp -74.916452218172 OK ( 0.10 sec) Os.inp -16293.593739778853 OK ( 0.22 sec) Pa.inp -25009.637645804334 OK ( 0.21 sec) Pb.inp -19523.620036653574 OK ( 0.40 sec) Pd.inp -4937.941493761912 OK ( 0.48 sec) P.inp -341.025422074613 OK ( 0.81 sec) Pm.inp -9651.249736044903 OK ( 0.30 sec) Po.inp -20670.502303047491 OK ( 0.32 sec) Pr.inp -8895.969300207920 OK ( 0.34 sec) Pt.inp -16995.855824396458 OK ( 0.22 sec) Pu.inp -27028.459891878876 OK ( 0.53 sec) Ra.inp -14723.104398983776 OK ( 0.15 sec) Rb.inp -2936.319637163678 OK ( 0.47 sec) Re.inp -15779.783125021488 OK ( 0.15 sec) Rh.inp -4682.991529519685 OK ( 0.06 sec) Rn.inp -21819.776384259385 OK ( 0.51 sec) Ru.inp -4438.882360361481 OK ( 0.27 sec) Sb.inp -6310.230407621429 OK ( 0.20 sec) Sc.inp -758.665287388328 OK ( 0.17 sec) Se.inp -2401.120959563851 OK ( 0.35 sec) Si.inp -289.360567005379 OK ( 0.22 sec) S.inp -398.093297681921 OK ( 0.24 sec) Sm.inp -10038.122558654824 OK ( 0.53 sec) Sn.inp -6019.814831869660 OK ( 0.25 sec) Sr.inp -3129.388218546489 OK ( 0.19 sec) Ta.inp -14795.474901677397 OK ( 0.31 sec) Tb.inp -11229.649115708393 OK ( 0.15 sec) Tc.inp -4206.714144398884 OK ( 0.12 sec) Te.inp -6614.277191170428 OK ( 0.40 sec) Th.inp -24362.665311390021 OK ( 0.40 sec) Ti.inp -849.069869775763 OK ( 0.29 sec) Tl.inp -18964.980392422698 OK ( 0.13 sec) Tm.inp -12943.673231341256 OK ( 0.46 sec) U.inp -25598.130377186157 OK ( 0.72 sec) V.inp -941.660675122608 OK ( 0.10 sec) W.inp -15283.018032218455 OK ( 0.29 sec) Xe.inp -5307.534782330838 OK ( 0.18 sec) Yb.inp -13395.794054369209 OK ( 0.15 sec) Y.inp -3333.557345854175 OK ( 0.09 sec) Zn.inp -1699.535304184783 OK ( 0.07 sec) Zr.inp -3536.662607697584 OK ( 0.24 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-12-05_12-30-22/tests/ATOM/regtest-1 (86 of 255) done in 66.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-12-05_12-30-22/tests/QS/regtest-hybrid-4 (98 of 255) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-12-05_12-30-22/tests/QS/regtest-hfx-wfn-fitting CH3-HSE06.inp -7.36850964071331 OK ( 13.94 sec) CH3-PBE0.inp -7.36936246287980 OK ( 10.03 sec) CH3-PBE0_TC.inp -7.35880126707157 OK ( 24.89 sec) CH4-HSE06.inp -8.07752172778859 OK ( 8.96 sec) CH4-HSE06_2.inp -8.07752172778858 OK ( 9.03 sec) CH4-HSE06_TC_2.inp -8.07752172778859 OK ( 15.77 sec) CH4-rsLDA.inp -8.07876568953373 OK ( 10.73 sec) CH4-PBE0.inp -8.07859057522828 OK ( 6.80 sec) CH4-PBE0_TC.inp -8.06493647354374 OK ( 15.02 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-12-05_12-30-22/tests/QS/regtest-hfx-wfn-fitting (74 of 255) done in 120.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-12-05_12-30-22/tests/QS/regtest-gapw (99 of 255) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-12-05_12-30-22/tests/QS/regtest-admm-4 H2+-BLOCKED-PURIFY-BLOCKED.inp -0.49553675525971 OK ( 5.66 sec) 2H2O-BLOCKED-PURIFY-OFF.inp -34.07703448826019 OK ( 4.45 sec) 2H2O-BLOCKED-PURIFY-FULL.inp -34.07711205542262 OK ( 4.39 sec) 2H2O-BLOCKED-PURIFY-BLOCKED.inp -34.07703448826020 OK ( 4.40 sec) MD-1.inp -8.09070010111092 OK ( 18.18 sec) MD-2_OT.inp -8.08815690728740 OK ( 17.89 sec) MD-2_no_OT.inp -8.08817594713600 OK ( 17.79 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-12-05_12-30-22/tests/QS/regtest-admm-4 (85 of 255) done in 77.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-12-05_12-30-22/tests/QS/regtest-nmr-6 (100 of 255) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-12-05_12-30-22/tests/QS/regtest-ps-implicit-1-3 Ar_mixed_aa_planar.inp -21.07446802012313 OK ( 20.80 sec) Ar_mixed_planar.inp -21.07446762463886 OK ( 18.09 sec) Ar_mixed_aa_planar-ns_cell.inp -31.31642933739779 OK ( 3.10 sec) Ar_spatial_dep_dielec.inp -33.08869360711061 OK ( 12.00 sec) Ar_mixed_aa_planar-osc-field.inp -21.07446806132464 OK ( 38.47 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-12-05_12-30-22/tests/QS/regtest-ps-implicit-1-3 (84 of 255) done in 95.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-12-05_12-30-22/tests/QS/regtest-ot-1 (101 of 255) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-12-05_12-30-22/tests/QS/regtest-libxc H2O-hybrid-b3lyp_libxc_uks.inp -76.41035426581152 OK ( 4.98 sec) H2O_pbe_libxc_tddfpt-s.inp -17.23116251470412 OK ( 3.56 sec) H2O_lda_libxc_tddfpt-s.inp -17.13289833455466 OK ( 3.54 sec) H2O_pbe_libxc_tddfpt-t_uks.inp -17.23116251474723 OK ( 6.50 sec) H2O-hybrid-b3lyp_libxc.inp -76.41035426581151 OK ( 3.97 sec) H2O-hybrid-tpssh_libxc.inp -76.40918264715236 OK ( 4.72 sec) H2O_lda_libxc_tddfpt-t_uks.inp -17.13289833455856 OK ( 6.47 sec) H2O-tpssx_libxc.inp -33.88300963208439 OK ( 3.01 sec) diamond_br89_libxc_uks.inp -11.06581614908315 OK ( 42.48 sec) diamond_br89_libxc.inp -11.06581614908315 OK ( 21.03 sec) H2O-tpss_lsd.inp -34.34060245665610 OK ( 7.62 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-12-05_12-30-22/tests/QS/regtest-libxc (77 of 255) done in 113.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-12-05_12-30-22/tests/SE/regtest-2-2 (102 of 255) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-12-05_12-30-22/tests/QS/regtest-gpw-6-2 si8_noort_broy_wc_jacobi_all.inp 121.0552249668 OK ( 22.28 sec) si8_noort_broy_wc_jacobi_ene2.inp 46.9885698960 OK ( 21.44 sec) si8_noort_broy_wc_jacobi_ene1.inp 153.0248272437 OK ( 21.66 sec) si8_noort_broy_wc_direct_ene.inp 555.1771785600 OK ( 21.63 sec) si8_lsd_broy_stm.inp -30.92831595126399 OK ( 7.47 sec) si8_lsd_broy_wc_ene.inp 1440.4655684771 OK ( 6.19 sec) si8_lsd_broy_wc.inp 2032.3788454516 OK ( 6.50 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-12-05_12-30-22/tests/QS/regtest-gpw-6-2 (80 of 255) done in 111.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-12-05_12-30-22/tests/QS/regtest-gapw-1 (103 of 255) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-12-05_12-30-22/tests/QS/regtest-pao-1 H2_ref.inp -1.160920966916494 OK ( 1.20 sec) H2_pao_exp.inp -1.160920889695268 OK ( 10.88 sec) H2_pao_fock.inp -1.160920879092976 OK ( 9.83 sec) H2_pao_rotinv.inp -1.160920882475894 OK ( 3.35 sec) H2_pao_gth.inp -1.160920853937006 OK ( 7.41 sec) H2_pao_MD.inp -0.116085622093E+01 OK ( 4.92 sec) H2_pao_exp_checkgrad.inp - OK ( 1.67 sec) H2_pao_fock_checkgrad.inp - OK ( 2.79 sec) H2_pao_rotinv_checkgrad.inp - OK ( 2.02 sec) H2_pao_gth_checkgrad.inp - OK ( 5.65 sec) H2_pao_fock_checkforces.inp - OK ( 4.11 sec) H2_pao_rotinv_checkforces.inp - OK ( 3.78 sec) H2O_hybrid_ML.inp -17.187378917495266 OK ( 1.55 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-12-05_12-30-22/tests/QS/regtest-pao-1 (89 of 255) done in 64.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-12-05_12-30-22/tests/QS/regtest-ps-implicit-1-1 (104 of 255) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-12-05_12-30-22/tests/QS/regtest-almo-md almo-md-full-scf.inp -136.705845207361335 OK ( 15.28 sec) almo-md-full-x-then-scf.inp -136.986095054990471 OK ( 22.59 sec) almo-md-no-aspc.inp -136.473484272127678 OK ( 7.40 sec) xalmo-scf-md.inp -136.705599283542227 OK ( 14.27 sec) almo-md.inp -136.622582484209403 OK ( 8.24 sec) almo-md-wannier.inp -136.473478973445424 OK ( 5.78 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-12-05_12-30-22/tests/QS/regtest-almo-md (88 of 255) done in 77.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-12-05_12-30-22/tests/QS/regtest-pao-4 (105 of 255) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-12-05_12-30-22/tests/QS/regtest-ri-mp2 RI_MP2_H2O.inp -17.182557666877223 OK ( 14.37 sec) RI_MP2_H2O_MME.inp RUNTIME FAIL RI_MP2_H2O_NONORTHO_MME.inp RUNTIME FAIL RI_MP2_CH3.inp -7.284101370683207 OK ( 6.42 sec) opt_basis_O_ext_init.inp -0.09704622642476 OK ( 9.19 sec) opt_basis_O_auto_gen.inp -0.09700205622920 OK ( 10.93 sec) opt_basis_O_num_func.inp -0.09706605743983 OK ( 9.54 sec) RI_MP2_CH3_auto.inp -7.283986189880474 OK ( 6.57 sec) RI_MP2_H2O_svd.inp -17.049450979836411 OK ( 5.37 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-12-05_12-30-22/tests/QS/regtest-ri-mp2 (90 of 255) done in 81.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-12-05_12-30-22/tests/QS/regtest-kind (106 of 255) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-12-05_12-30-22/tests/Fist/regtest-7-2 UO2-2x2x2-coord-scaled-2.inp -77.461096482420359 OK ( 0.20 sec) UO2-2x2x2-coord-scaled-3.inp -77.461096482420373 OK ( 0.17 sec) UO2-2x2x2-binary_restart-1.inp -77.451036391549266 OK ( 0.35 sec) UO2-2x2x2-binary_restart-2.inp -77.426819124310768 OK ( 0.33 sec) UO2-2x2x2-binary_restart-3.inp -77.401272663672430 OK ( 0.42 sec) UO2-2x2x2-binary_restart-4.inp -77.384190547742037 OK ( 0.44 sec) UO2-2x2x2-binary_restart-cs-1.inp -118.496049328333527 OK ( 0.47 sec) UO2-2x2x2-binary_restart-cs-2.inp -118.466826928839708 OK ( 0.48 sec) UO2-2x2x2-binary_restart-cs-3.inp -118.436664461699252 OK ( 0.58 sec) UO2-2x2x2-binary_restart-cs-4.inp -118.419916184934806 OK ( 0.51 sec) UO2-2x2x2-binary_restart-scaled-1.inp -77.451036422535935 OK ( 0.41 sec) UO2-2x2x2-binary_restart-scaled-2.inp -77.426818554410232 OK ( 0.35 sec) UO2-2x2x2-binary_restart-scaled-3.inp -77.401271299843913 OK ( 0.44 sec) UO2-2x2x2-binary_restart-scaled-4.inp -77.384189078997863 OK ( 0.39 sec) UO2-2x2x2-binary_restart-cs-scaled-1.inp -118.496049653055678 OK ( 0.46 sec) UO2-2x2x2-binary_restart-cs-scaled-2.inp -118.466826735735395 OK ( 0.52 sec) UO2-2x2x2-binary_restart-cs-scaled-3.inp -118.436663515106204 OK ( 0.59 sec) UO2-2x2x2-binary_restart-cs-scaled-4.inp -118.419914424522744 OK ( 0.58 sec) UO2-switch2binary_restart-1.inp -77.426302152735019 OK ( 0.50 sec) UO2-switch2binary_restart-2.inp -77.379440574248093 OK ( 0.51 sec) UO2-switch2binary_restart-3.inp -77.372160495540030 OK ( 0.48 sec) UO2-2x2x2-binary_restart-cs-5.inp -118.421184095763522 OK ( 0.61 sec) UO2-2x2x2-binary_restart-cs-6.inp -118.437600911559315 OK ( 0.50 sec) UO2-2x2x2-binary_restart-cs-7.inp -118.436969662520568 OK ( 0.89 sec) UO2-2x2x2-binary_restart-cs-8.inp -118.440297889293419 OK ( 1.08 sec) UO2-2x2x2-non-harm-cs.inp -118.471207246616927 OK ( 1.25 sec) UO2-2x2x2-genpot_units.inp -77.461096432231315 OK ( 0.53 sec) UO2-2x2x2-binary_restart-npt-nve-1.inp -77.447361627232738 OK ( 0.35 sec) UO2-2x2x2-binary_restart-npt-nve-2.inp -77.423550550309741 OK ( 0.55 sec) UO2-2x2x2-binary_restart-npt-nve-cs-1.inp -118.496676418722444 OK ( 0.52 sec) UO2-2x2x2-binary_restart-npt-nve-cs-2.inp -118.468200950219511 OK ( 1.00 sec) UO2-2x2x2-binary_restart-nve-npt-1.inp -77.451043466455260 OK ( 0.36 sec) UO2-2x2x2-binary_restart-nve-npt-2.inp -77.422933585101376 OK ( 0.67 sec) UO2-2x2x2-binary_restart-nve-npt-cs-1.inp -118.508379553618113 OK ( 0.47 sec) UO2-2x2x2-binary_restart-nve-npt-cs-2.inp -118.506726020460292 OK ( 0.83 sec) UO2-2x2x2-cascade-1.inp -77.223324647988463 OK ( 3.18 sec) UO2-2x2x2-nocs2cs-nve-1.inp -77.451043466455275 OK ( 0.36 sec) UO2-2x2x2-nocs2cs-nve-2.inp -118.461799043115036 OK ( 0.50 sec) UO2-2x2x2-nocs2cs-nve-3.inp -77.400354384089781 OK ( 0.46 sec) UO2-2x2x2-nocs2cs-nvt-1.inp -77.451036391549252 OK ( 0.35 sec) UO2-2x2x2-nocs2cs-nvt-2.inp -118.463066793266506 OK ( 0.46 sec) UO2-2x2x2-nocs2cs-nvt-3.inp -77.402157165972952 OK ( 0.36 sec) UO2-2x2x2-nocs2cs-npt-1.inp -77.447361627232681 OK ( 0.37 sec) UO2-2x2x2-nocs2cs-npt-2.inp -118.468476040377169 OK ( 0.43 sec) UO2-2x2x2-nocs2cs-npt-3.inp -77.400614122543772 OK ( 0.47 sec) UO2-2x2x2-nocs2cs-nvt2nve-1.inp -77.451036391549266 OK ( 0.32 sec) UO2-2x2x2-nocs2cs-nvt2nve-2.inp -118.463067373915209 OK ( 0.51 sec) UO2-2x2x2-nocs2cs-nvt2nve-3.inp -77.402162598499231 OK ( 0.31 sec) UO2-2x2x2-geo_opt-bfgs.inp -77.448416774070722 OK ( 0.46 sec) UO2-2x2x2-geo_opt-cg.inp -77.448416774067667 OK ( 0.23 sec) UO2-2x2x2-geo_opt-lbfgs.inp -77.448416774070850 OK ( 0.22 sec) UO2-2x2x2-cs-geo_opt-bfgs.inp -118.530158827845270 OK ( 0.67 sec) UO2-2x2x2-cs-geo_opt-cg.inp -118.530158827853342 OK ( 0.31 sec) UO2-2x2x2-cs-geo_opt-lbfgs.inp -118.530158827855075 OK ( 0.19 sec) UO2-4x4x4-fixd.inp -619.588154772230837 OK ( 0.82 sec) UO2-4x4x4-cs-fixd.inp 0.008410 OK ( 1.28 sec) UO2-4x4x4-cs-fixd-restart.inp 0.017655 OK ( 1.29 sec) UO2-4x4x4-cs-fixd-nvt.inp 0.041076 OK ( 1.70 sec) UO2-4x4x4-cs-fixd-npt.inp 0.045987 OK ( 1.14 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-12-05_12-30-22/tests/Fist/regtest-7-2 (95 of 255) done in 57.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-12-05_12-30-22/tests/QS/regtest-polar (107 of 255) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-12-05_12-30-22/tests/QS/regtest-nonortho graphite.inp -0.195249325153E+02 OK ( 1.84 sec) graphite2.inp -0.197272966930E+02 OK ( 1.72 sec) graphite3.inp -0.195249325153E+02 OK ( 1.72 sec) graphite-stm.inp - OK ( 13.38 sec) graphite-lumo.inp -15.517030 OK ( 3.31 sec) graph_b111.inp 2.15956187930E+01 OK ( 21.20 sec) graph_b111_gapw.inp 1.70660769657E+01 OK ( 26.69 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-12-05_12-30-22/tests/QS/regtest-nonortho (92 of 255) done in 73.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-12-05_12-30-22/tests/Fist/regtest-5 (108 of 255) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-12-05_12-30-22/tests/QMMM/SE/regtest water_3.inp -0.127773471727E+02 OK ( 0.50 sec) mol.inp -0.713831957463E+02 OK ( 20.52 sec) h2_dbg_0.inp -0.752127006152E-02 OK ( 0.19 sec) h2_dbg_1.inp 0.744910443617E-01 OK ( 0.21 sec) h2_dbg_-2_2.inp -316.51427641772011 OK ( 0.03 sec) h2_dbg_-2.inp -14.74473538369448 OK ( 0.04 sec) water_3_fdbg.inp -348.94150458005100 OK ( 1.08 sec) water_3_fdbg_inv.inp -352.12828908277049 OK ( 1.20 sec) water_3_full.inp -12.8190719912 OK ( 0.70 sec) water_3_full_num.inp -12.8190719693 OK ( 0.85 sec) water_3_NOwalls.inp -0.127907027267E+02 OK ( 3.42 sec) water_3_walls.inp -0.127764135533E+02 OK ( 3.67 sec) water_3_walls_q.inp -0.127866977452E+02 OK ( 3.80 sec) zwitt.inp -0.336338875788E+02 OK ( 3.19 sec) mol_CSVR_gen1.inp -0.376904929147E+02 OK ( 8.22 sec) mol_CSVR_gen2.inp -0.376750907406E+02 OK ( 8.13 sec) mol_CSVR_gen3.inp -0.377007451987E+02 OK ( 7.86 sec) mol_sph_cut.inp -0.707096968263E+02 OK ( 9.69 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-12-05_12-30-22/tests/QMMM/SE/regtest (94 of 255) done in 80.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-12-05_12-30-22/tests/QS/regtest-nmr-1 (109 of 255) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-12-05_12-30-22/tests/QS/regtest-gapw-4 CO.inp -111.98853660284666 OK ( 0.81 sec) CO_xastpxfh.inp -92.34078808086117 OK ( 2.08 sec) CO_xastpxfh_locall.inp -92.76703520816065 OK ( 2.79 sec) CO_xastpxfh_150Ry.inp -92.84739365620283 OK ( 3.85 sec) CO_xastpxfh_pdos.inp -92.34078808086117 OK ( 2.33 sec) H2O_gpw.inp -17.10774257570899 OK ( 3.18 sec) Ne-BP.inp -128.04346037104071 OK ( 1.69 sec) H2O_gpw_full_gapw.inp -17.10774257570890 OK ( 3.23 sec) H2O_Onopaw.inp -17.10774257570882 OK ( 3.32 sec) H2O_allnopaw.inp -16.14000416643257 OK ( 27.63 sec) H2O_Hnopaw_pp.inp -14.67461500142786 OK ( 0.44 sec) H_hf_gapw_forcepaw.inp -0.42427650604843 OK ( 1.63 sec) H_hf_gapw_nopaw.inp -0.42419312869533 OK ( 1.75 sec) H_hf_gapw_nopaw_full.inp -0.42419312869533 OK ( 1.57 sec) H2O_Onopaw_gop.inp -17.10699808931181 OK ( 2.83 sec) Fe.inp -1169.32261586005461 OK ( 0.76 sec) H2O_constant_extpot_GAPW.inp -17.15693243216134 OK ( 4.20 sec) H2O_uniform_efield_GAPW.inp -17.15696477358694 OK ( 6.77 sec) O2_xas_beta_spin.inp -20.79715367779679 OK ( 5.59 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-12-05_12-30-22/tests/QS/regtest-gapw-4 (93 of 255) done in 84.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-12-05_12-30-22/tests/QS/regtest-ot-2 (110 of 255) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-12-05_12-30-22/tests/SE/regtest-2-2 Pt-cis-2xpet3Cl2.inp -3116.62376488247355 OK ( 2.60 sec) ZrF2-PM6.inp -986.05934590962352 OK ( 0.48 sec) Hg_cat.inp -17.60873200000000 OK ( 0.10 sec) Hg_dicat.inp 679.86329923655944 OK ( 0.03 sec) Hg_dicat2.inp 679.86329923655944 OK ( 0.03 sec) Hg_dicat3.inp 679.86329923655944 OK ( 0.04 sec) Fe2.inp -841.18110698087821 OK ( 0.27 sec) FeC.inp -545.05816363206463 OK ( 0.14 sec) FeH_1cat.inp -427.83088810217515 OK ( 0.17 sec) FeH_7cat.inp -144.32569270051391 OK ( 0.14 sec) FeH_8cat.inp -46.77363824958218 OK ( 0.16 sec) FeH_9cat.inp 11798.83943644446845 OK ( 0.03 sec) Pt-cis-2xpet3Cl2-si.inp -3116.33141968348491 OK ( 2.31 sec) Pt-cis-2xpet3Cl2-si-noc.inp -3116.62376488247673 OK ( 2.44 sec) CH3Cl2.inp -675.24590158166995 OK ( 1.07 sec) c2h5cl.inp -567.95662868872796 OK ( 10.26 sec) sio2.inp -655.26147156431978 OK ( 3.34 sec) stp1.inp -1789.84713338782331 OK ( 0.23 sec) stp2.inp -1866.80999960500026 OK ( 0.24 sec) stp3.inp -1830.57737362865259 OK ( 0.20 sec) stp4.inp -1855.59205973407529 OK ( 0.20 sec) stp6.inp -1789.84713338782717 OK ( 0.16 sec) scan_zn_1w_cp2k.inp -282.31129947389445 OK ( 1.92 sec) zn_1w_debug.inp -329.29454943710687 OK ( 9.50 sec) H2O-32.inp -10178.11028409510982 OK ( 5.39 sec) O2-UKS-MNDO-relax_multip.inp -641.59778113983714 OK ( 0.36 sec) 2h2o_disp1.inp -649.05174548613729 OK ( 0.18 sec) 2h2o_disp2.inp -649.05174548613729 OK ( 0.18 sec) 2h2o_disp3.inp -649.14047694571275 OK ( 0.40 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-12-05_12-30-22/tests/SE/regtest-2-2 (102 of 255) done in 53.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-12-05_12-30-22/tests/QS/regtest-almo-1 (111 of 255) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-12-05_12-30-22/tests/QS/regtest-nmr-uks-1 O2-UKS-NMR-1.inp 0.681254E+03 OK ( 5.50 sec) O2-UKS-NMR-2.inp 0.681851E+03 OK ( 6.01 sec) O2-UKS-NMR-3.inp 0.681173E+03 OK ( 5.65 sec) O2-UKS-NMR-4.inp 0.714205E+03 OK ( 2.87 sec) O2-UKS-NMR-5.inp 0.681851E+03 OK ( 6.11 sec) O2-UKS-NMR-6.inp 0.681804E+03 OK ( 6.14 sec) O2-UKS-NMR-7.inp 0.681071E+03 OK ( 6.15 sec) O2-UKS-NMR-8.inp 0.681804E+03 OK ( 6.31 sec) O2-UKS-NMR-9.inp 0.681219E+03 OK ( 5.75 sec) O2-UKS-NMR-10.inp 0.681055E+03 OK ( 5.97 sec) O2-UKS-NMR-11.inp 0.681850E+03 OK ( 5.47 sec) O2-UKS-NMR-12.inp 0.681093E+03 OK ( 6.12 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-12-05_12-30-22/tests/QS/regtest-nmr-uks-1 (96 of 255) done in 73.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-12-05_12-30-22/tests/Fist/regtest-1-4 (112 of 255) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-12-05_12-30-22/tests/QS/regtest-nmr-6 ch4-gapw-1.inp 0.332896E+03 OK ( 2.65 sec) ch4-gapw-2.inp 0.333015E+03 OK ( 1.64 sec) ch4-gapw-3.inp 0.333051E+03 OK ( 2.68 sec) ch4-gapw-4.inp 0.333493E+03 OK ( 2.48 sec) ch4-gapw-5.inp 0.290901E+03 OK ( 1.82 sec) no-gapw-1.inp 0.243661E+04 OK ( 4.19 sec) no-gapw-2.inp 0.134947E+05 OK ( 2.20 sec) no-gapw-3.inp 0.135135E+05 OK ( 2.48 sec) no-gapw-4.inp 0.329470E+03 OK ( 4.01 sec) no-gapw-5.inp 0.163574E+05 OK ( 1.47 sec) ch4-gapw-1-distributed.inp 0.332896E+03 OK ( 2.49 sec) ch4-gapw-1-replicated.inp 0.332896E+03 OK ( 2.41 sec) no-gapw-1-distributed.inp 0.239542E+04 OK ( 4.42 sec) no-gapw-1-replicated.inp 0.243668E+04 OK ( 4.26 sec) w2_qmmm-1.inp 0.229358E+03 OK ( 1.88 sec) w2_qmmm-2.inp 0.230058E+03 OK ( 1.84 sec) w2_qmmm-3.inp 0.230140E+03 OK ( 1.62 sec) ch4-gapw-gpw-1.inp 0.163314E+03 OK ( 1.28 sec) no-gapw-gpw-1.inp 0.162123E+04 OK ( 1.34 sec) h2-gapw-1.inp 0.236339E+02 OK ( 0.58 sec) ch3m-gapw-1.inp 0.424976E+03 OK ( 3.35 sec) ch3p-gapw-1.inp 0.692084E+03 OK ( 3.29 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-12-05_12-30-22/tests/QS/regtest-nmr-6 (100 of 255) done in 63.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-12-05_12-30-22/tests/SE/regtest-3-4 (113 of 255) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-12-05_12-30-22/tests/QS/regtest-hfx-periodic H2O-trunc-2.inp -75.99943504501105 OK ( 2.88 sec) H2O-trunc-auto.inp -75.99943504501107 OK ( 2.92 sec) H2O-coul-0.inp -76.02314790926967 OK ( 2.26 sec) H2O-trunc-auto-md.inp -0.752385976689E+02 OK ( 5.49 sec) CH3-trunc-auto.inp -39.13005531260318 OK ( 3.60 sec) CH3-trunc-1.inp -39.36116309710884 OK ( 4.51 sec) CH3-trunc-auto-md.inp -0.387264302037E+02 OK ( 8.28 sec) CH3-coul-0.inp -39.39910229689148 OK ( 4.09 sec) h2o-respa.inp -76.02310918722964 OK ( 18.95 sec) h2o-respa_restart.inp -76.02267217094412 OK ( 13.15 sec) H2O-id-auto.inp -88.00800458675086 OK ( 2.22 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-12-05_12-30-22/tests/QS/regtest-hfx-periodic (97 of 255) done in 73.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-12-05_12-30-22/tests/QS/regtest-mp2-3 (114 of 255) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-12-05_12-30-22/tests/QS/regtest-pao-4 H2_dist_0.7_pao.inp -1.162990066005920 OK ( 6.34 sec) H2_dist_0.9_pao.inp -1.153696829899784 OK ( 6.41 sec) H2_dist_1.2_pao.inp -1.105593015895768 OK ( 5.27 sec) H2_dist_0.9_GP.inp -1.153605590906572 OK ( 0.78 sec) H2_dist_0.9_NN.inp -1.153602373738332 OK ( 2.83 sec) H2_dist_0.9_LAZY.inp -1.153510619360925 OK ( 0.75 sec) H2_GP_pot_checkforces.inp - OK ( 4.42 sec) H2_GP_overlap_checkforces.inp - OK ( 3.83 sec) H2_GP_r12_checkforces.inp - OK ( 4.71 sec) H2_LAZY_checkforces.inp - OK ( 5.04 sec) H2_NN_r12_checkforces.inp - OK ( 6.47 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-12-05_12-30-22/tests/QS/regtest-pao-4 (105 of 255) done in 51.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-12-05_12-30-22/tests/QS/regtest-sccs-2 (115 of 255) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-12-05_12-30-22/tests/QS/regtest-hybrid-4 H2_PW_HFX.inp -0.7221763379 OK ( 2.27 sec) CH4-PBE0_TC.inp -7.94392207395001 OK ( 6.04 sec) CH3-PBE0_TC.inp -7.34351803811808 OK ( 7.04 sec) CH3-PBE0_TC_LRC.inp -7.35848767039028 OK ( 12.01 sec) CH4-PBE0_TC_LRC.inp -7.96099821193452 OK ( 8.39 sec) farming-1.inp - OK ( 12.52 sec) Ne_hybrid-rcam-b3lyp_tc.inp -128.87196715853534 OK ( 1.52 sec) Ne-periodic-shortrange.inp -772.98184640121053 OK ( 10.82 sec) wB97X-V.inp -1.11098988553848 OK ( 4.01 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-12-05_12-30-22/tests/QS/regtest-hybrid-4 (98 of 255) done in 69.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-12-05_12-30-22/tests/QS/regtest-dm-ls-scf-3 (116 of 255) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-12-05_12-30-22/tests/QS/regtest-ot-1 H2O.inp -17.13993294347303 OK ( 1.42 sec) H2O-print.inp -17.13993294347299 OK ( 3.95 sec) H2O-OT-1.inp -17.13993288711850 OK ( 1.68 sec) H2O-OT-2.inp -17.13993271169251 OK ( 1.38 sec) H2O-OT-3.inp -17.14010565296129 OK ( 5.20 sec) H2O-OT-4.inp -17.13983663796185 OK ( 0.89 sec) H2O-OT-5.inp -17.14028120016562 OK ( 0.47 sec) H2O-OT-6.inp -17.14023441038935 OK ( 2.34 sec) H2-1.inp -0.81434928939898 OK ( 2.39 sec) H2-2.inp -0.80551808334131 OK ( 2.00 sec) H2-3.inp -0.81893458480549 OK ( 2.18 sec) Ar-14.inp -20.95260103651522 OK ( 0.27 sec) Ar-15.inp -20.94915328744420 OK ( 0.44 sec) Ar-16.inp -20.95260103651522 OK ( 0.28 sec) Ar-17.inp -20.94915310647788 OK ( 0.30 sec) Ar-18.inp -20.95260103651521 OK ( 0.28 sec) Ar-19.inp -20.94915329488905 OK ( 0.36 sec) Ar-20.inp -20.95260103651522 OK ( 0.28 sec) Ar-21.inp -20.94915329581137 OK ( 0.36 sec) H2O-7.inp -16.61131960956054 OK ( 0.44 sec) H2O-8.inp -16.81098263922690 OK ( 1.73 sec) H2O-9.inp -16.81101028393628 OK ( 0.91 sec) H2O-10.inp -16.81101154661028 OK ( 1.06 sec) H2O-OT-ASPC-1.inp -17.13993294752111 OK ( 2.42 sec) H2O-OT-ASPC-2.inp -17.13994191008371 OK ( 2.16 sec) H2O-OT-ASPC-3.inp -17.13994199189052 OK ( 2.75 sec) H2O-OT-ASPC-4.inp -17.13994198373834 OK ( 2.73 sec) H2O-OT-ASPC-5.inp -17.13993068768173 OK ( 1.45 sec) H2O-OT-ASPC-6.inp -17.13941008477988 OK ( 1.52 sec) H2O-bs_input.inp -17.13993294347298 OK ( 1.34 sec) H2O-broyden-1.inp -17.16150836032279 OK ( 2.67 sec) H2O-broyden-2.inp -17.16049547937299 OK ( 2.58 sec) H2O-inverse_up.inp -17.14017488222617 OK ( 1.97 sec) H2O-magnetic.inp 0.00000000 OK ( 0.86 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-12-05_12-30-22/tests/QS/regtest-ot-1 (101 of 255) done in 65.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-12-05_12-30-22/tests/QS/regtest-hole-funct (117 of 255) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-12-05_12-30-22/tests/QS/regtest-ps-implicit-1-1 Ar_periodic.inp -21.07466724532779 OK ( 7.86 sec) Ar_mixed_periodic_aa_planar.inp -21.07466726266041 OK ( 8.09 sec) Ar_mixed_cuboidal.inp -21.07447022552227 OK ( 18.71 sec) Ar_mixed_cylindrical.inp -21.07447169544775 OK ( 19.21 sec) Ar_neumann_x_periodic_yz.inp -21.07468629467387 OK ( 1.56 sec) Ar_neumann_z_periodic_xy.inp -21.07468629467387 OK ( 1.82 sec) Ar_neumann_yz_periodic_x_dirichlet_xaacyl.inp -21.07438829550851 OK ( 5.40 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-12-05_12-30-22/tests/QS/regtest-ps-implicit-1-1 (104 of 255) done in 66.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-12-05_12-30-22/tests/MC/regtest (118 of 255) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-12-05_12-30-22/tests/QS/regtest-sccs-2 H2O_sccs_otdiis_cd5.inp -17.22654049703095 OK ( 13.82 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-12-05_12-30-22/tests/QS/regtest-sccs-2 (115 of 255) done in 16.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-12-05_12-30-22/tests/SE/regtest-3-2 (119 of 255) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-12-05_12-30-22/tests/QS/regtest-gapw H2O-gapw-gth.inp -17.16034506414024 OK ( 0.89 sec) H2O-gapw-all.inp -75.88129901177510 OK ( 0.94 sec) H2O-gapw-all_localize.inp 7.0288209649 OK ( 0.32 sec) H2O-gapw-all_localize_crazy.inp 7.0288209644 OK ( 0.33 sec) H2O-gapw-all_loc_list.inp 6.9876037457 OK ( 0.41 sec) H2O-gapwxc-gth.inp -17.16421780562360 OK ( 2.23 sec) H2S-gapw.inp -11.26886317831864 OK ( 0.74 sec) HF_gapw_all_LB.inp -98.78814781393952 OK ( 0.76 sec) OF_gapw_all_lsd_LB.inp -174.10093735008769 OK ( 2.00 sec) H-gapw-all.inp -0.49303180665609 OK ( 0.47 sec) He2-all.inp -5.00398521082512 OK ( 0.77 sec) He2-all-md.inp -5.02915069972239 OK ( 4.09 sec) H2O-gapw-gth-pvh.inp -17.16034506414024 OK ( 0.90 sec) H2O-gapw-all_noortho.inp -75.88145710711746 OK ( 1.81 sec) H2O-gapw-all_localize_noortho.inp 7.0317611594 OK ( 0.61 sec) H2O-gapw-all_localize_crazy_noortho.inp 7.0317611684 OK ( 0.66 sec) Be_GAPW.inp -14.78558413889985 OK ( 0.55 sec) Na_atom.inp -154.80563563673687 OK ( 3.25 sec) h2o_dist.inp -17.10541211309397 OK ( 2.29 sec) H2S-gapw-gop.inp -11.25667348799596 OK ( 2.04 sec) H2S-gapw-ot.inp -11.03318649928456 OK ( 0.83 sec) H2S-gapw-gop-ot.inp -11.25777225805385 OK ( 2.22 sec) xrd.inp - OK ( 1.22 sec) HF_gapw_TPSS.inp -100.48684877581498 OK ( 42.72 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-12-05_12-30-22/tests/QS/regtest-gapw (99 of 255) done in 82.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-12-05_12-30-22/tests/QS/regtest-bs (120 of 255) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-12-05_12-30-22/tests/QS/regtest-polar h2o_LRraman.inp 0.006125121412 OK ( 0.47 sec) h2o_LRraman_loc.inp 0.009153812508 OK ( 11.51 sec) h2o_LRraman_noort.inp 0.023303680948 OK ( 4.27 sec) H2O_md_polar.inp 0.635494006655 OK ( 25.25 sec) xTB_LRraman.inp 0.804852847403 OK ( 0.23 sec) xTB_LRraman_loc.inp 0.804852847403 OK ( 0.25 sec) h2o_LRraman_LRI.inp 0.004262825252 OK ( 2.76 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-12-05_12-30-22/tests/QS/regtest-polar (107 of 255) done in 48.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-12-05_12-30-22/tests/QS/regtest-dft-filtermat (121 of 255) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-12-05_12-30-22/tests/QS/regtest-kind ch2o_1.inp -22.56644338703133 OK ( 0.74 sec) ch2o_2.inp -22.56644338703133 OK ( 0.76 sec) ch2o_3.inp -59.93603129436838 OK ( 0.72 sec) ch2o_4.inp -59.93603129436815 OK ( 0.62 sec) ch2o_5.inp -22.56644338703133 OK ( 0.65 sec) ch2o_6.inp -59.93603129436838 OK ( 0.71 sec) ch2o_7.inp -22.56644338703132 OK ( 0.65 sec) ch2o_8.inp -22.56644338703133 OK ( 0.70 sec) ch2o_9.inp -22.56644338703133 OK ( 0.63 sec) H2_upf.inp -1.13501868290385 OK ( 8.71 sec) H2O_upf.inp -17.11482283395621 OK ( 14.13 sec) CH2O_upf.inp -22.74200371480697 OK ( 19.84 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-12-05_12-30-22/tests/QS/regtest-kind (106 of 255) done in 53.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-12-05_12-30-22/tests/QS/regtest-nmr-4 (122 of 255) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-12-05_12-30-22/tests/QS/regtest-almo-2 almo-fullx.inp -137.653869649560534 OK ( 5.20 sec) almo-no-deloc.inp -137.557304847837145 OK ( 4.36 sec) s-almo-no-deloc.inp -376.101195108669003 OK ( 10.12 sec) s-almo-no-deloc-odd-ne.inp -115.255611340437639 OK ( 9.55 sec) FH-chain.inp -98.108319996507475 OK ( 4.41 sec) ion-pair.inp -115.006279639495432 OK ( 44.67 sec) LiF.inp -127.539319485670930 OK ( 18.79 sec) zero-electron-frag.inp -98.728605260075184 OK ( 7.47 sec) matrix-iterate.inp -127.379124535160585 OK ( 23.94 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-12-05_12-30-22/tests/QS/regtest-almo-2 (91 of 255) done in 132.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-12-05_12-30-22/tests/QS/regtest-gpw-7 (123 of 255) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-12-05_12-30-22/tests/QS/regtest-gapw-1 CO.inp -110.24233125201619 OK ( 0.32 sec) CO_xastphh.inp -100.25171072116842 OK ( 0.66 sec) CO_xastphh_r.inp -90.51322995242398 OK ( 1.32 sec) CO_xastpfh.inp -79.09997117400282 OK ( 1.52 sec) CH3SH_xastpfh_overlap.inp -430.51912534155224 OK ( 18.96 sec) CH3SH_xastpfh_list.inp -430.51907934798311 OK ( 5.33 sec) c8_pmix_gapw_all.inp -302.63376739633378 OK ( 8.53 sec) c8_pmix_gapw_all_xashh.inp -297.77088288766970 OK ( 6.64 sec) c8_broy_gapw_all.inp -303.76231051465834 OK ( 2.00 sec) c8_broy_gapw_all_xashh.inp -296.95066303779356 OK ( 16.36 sec) CO_xastpfh_gsot.inp -79.09997113686600 OK ( 2.55 sec) CO_xastpflex.inp -104.77564814878897 OK ( 6.35 sec) CO_xastpflex_c0.3l0.7.inp -96.35022794716620 OK ( 0.94 sec) CO_xastpflex_c0.3.inp -96.24333752598648 OK ( 1.02 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-12-05_12-30-22/tests/QS/regtest-gapw-1 (103 of 255) done in 78.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-12-05_12-30-22/tests/Fist/regtest-pol (124 of 255) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-12-05_12-30-22/tests/QS/regtest-mp2-3 H2O-03.inp -17.156342200276498 OK ( 7.94 sec) CH3_GPW.inp -7.299545357478632 OK ( 14.96 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-12-05_12-30-22/tests/QS/regtest-mp2-3 (114 of 255) done in 24.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-12-05_12-30-22/tests/Fist/regtest-6 (125 of 255) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-12-05_12-30-22/tests/QS/regtest-almo-1 almo-x.inp -137.653122943844011 OK ( 3.82 sec) almo-guess.inp -137.653042892982569 OK ( 8.82 sec) almo-scf.inp -137.652214083391328 OK ( 9.38 sec) almo-d.inp -85.963944792818680 OK ( 13.35 sec) almo-fullx.inp -137.653899517152894 OK ( 4.22 sec) almo-fullx-then-scf.inp -137.653043387272248 OK ( 6.65 sec) almo-then-wannier.inp -137.653091045559279 OK ( 4.52 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-12-05_12-30-22/tests/QS/regtest-almo-1 (111 of 255) done in 54.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-12-05_12-30-22/tests/QS/regtest-ps-implicit-1-2 (126 of 255) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-12-05_12-30-22/tests/QS/regtest-nmr-1 H2O-NMR-1.inp 0.605916E+02 OK ( 3.30 sec) H2O-NMR-1_rst.inp 0.605916E+02 OK ( 2.64 sec) H2O-NMR-2.inp 0.605387E+02 OK ( 3.18 sec) H2O-NMR-3.inp 0.604205E+02 OK ( 3.10 sec) H2O-NMR-4.inp 0.751661E+02 OK ( 2.47 sec) H2O-NMR-5.inp 0.605387E+02 OK ( 2.93 sec) H2O-NMR-6.inp 0.605387E+02 OK ( 3.31 sec) H2O-NMR-7.inp 0.605916E+02 OK ( 2.97 sec) H2O-NMR-8.inp 0.605387E+02 OK ( 3.14 sec) H2O-NMR-9.inp 0.604205E+02 OK ( 2.71 sec) H2O-NMR-10.inp 0.605916E+02 OK ( 2.84 sec) H2O-NMR-11.inp 0.605387E+02 OK ( 3.06 sec) H2O-NMR-12.inp 0.606583E+02 OK ( 2.98 sec) H2O-NMR-1-postene.inp 0.605916E+02 OK ( 2.92 sec) H2O-NMR-1-postgeo.inp 0.641761E+02 OK ( 10.96 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-12-05_12-30-22/tests/QS/regtest-nmr-1 (109 of 255) done in 59.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-12-05_12-30-22/tests/SE/regtest-2-1 (127 of 255) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-12-05_12-30-22/tests/QS/regtest-hole-funct CH_BeckeRoussel_R_0.0.inp -5.83598205931277 OK ( 4.63 sec) CH_BeckeRoussel_R_1.0.inp -5.19566047832586 OK ( 5.35 sec) H2O_BeckeRoussel_R_0.0.inp -16.82229710763003 OK ( 1.03 sec) H2O_BeckeRoussel_R_1.0.inp -13.79372850057257 OK ( 1.10 sec) H2O_LDA_HOLE_T_C_LR_1.0.inp -13.38058290241293 OK ( 0.44 sec) CH_LDA_HOLE_T_C_LR_1.0.inp -4.41421605730172 OK ( 2.08 sec) H2O_PBE_HOLE_T_C_LR_1.0.inp -13.36240854822991 OK ( 0.98 sec) CH_PBE_HOLE_T_C_LR_1.0.inp -4.53250307835359 OK ( 5.96 sec) CH_GV09_1.0.inp -4.43307760723413 OK ( 9.99 sec) H2O_GV09_1.0.inp -13.36025091212552 OK ( 11.62 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-12-05_12-30-22/tests/QS/regtest-hole-funct (117 of 255) done in 47.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-12-05_12-30-22/tests/QS/regtest-dft-vdw-corr-2 (128 of 255) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-12-05_12-30-22/tests/SE/regtest-3-4 SiO2_lr_quad.inp -80.527386668911731 OK ( 6.48 sec) Al2O3.inp -202.455703790513326 OK ( 5.96 sec) gly_noangvel.inp -0.496541901720E+02 OK ( 3.48 sec) Co_complex.inp -134.129933981752401 OK ( 1.77 sec) N3_rp_md.inp -270.165560049589544 OK ( 10.59 sec) N3_dp_md.inp -270.165693708851450 OK ( 11.19 sec) N3_rp_dp_md.inp -270.165612978410593 OK ( 11.15 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-12-05_12-30-22/tests/SE/regtest-3-4 (113 of 255) done in 54.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-12-05_12-30-22/tests/QS/regtest-sparsity (129 of 255) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-12-05_12-30-22/tests/Fist/regtest-1-4 multipole_dip_qu.dbg_f.inp 0.045112539846754 OK ( 1.07 sec) multipole_dip_qu.dbg_f_real.inp 0.045112873818487 OK ( 5.62 sec) multipole_dip_qu.dbg_f_rec.inp -2.068221929106187 OK ( 2.05 sec) multipole_dipole.dbg_f.inp -0.386352316921446 OK ( 1.69 sec) multipole_dipole.dbg_f_real.inp -0.386351982869721 OK ( 1.95 sec) multipole_dipole.dbg_f_rec.inp -0.387546869345748 OK ( 3.11 sec) multipole_quadrupole.dbg_f.inp -0.964925621204285 OK ( 2.15 sec) multipole_quadrupole.dbg_f_real.inp -0.964925621217121 OK ( 5.47 sec) multipole_quadrupole.dbg_f_rec.inp -1.026475285621700 OK ( 3.89 sec) deca_ala_avg2.inp -0.104640393141E+01 OK ( 0.55 sec) deca_ala_noavg.inp -0.103615090453E+01 OK ( 0.33 sec) multipole_ch_dip.dbg_st.inp 0.000000013957 OK ( 2.30 sec) multipole_ch_dip_qu.dbg_st.inp 0.000000036252 OK ( 1.30 sec) multipole_ch_qu.dbg_st.inp 0.000000051381 OK ( 1.14 sec) multipole_charge.dbg_st.inp 0.000000001739 WRONG RESULT TEST 42 multipole_dip_qu.dbg_st.inp 0.000000032579 OK ( 1.28 sec) multipole_dipole.dbg_st.inp 0.000000010655 OK ( 2.18 sec) multipole_quadrupole.dbg_st.inp 0.000000057911 OK ( 2.44 sec) water_charge_no_array.inp -0.396436748361E-03 OK ( 0.98 sec) water_charge_array.inp -0.396436748361E-03 OK ( 0.92 sec) water_charge_no_array_ewald.inp -0.396497432807E-03 OK ( 0.84 sec) water_charge_array_ewald.inp -0.396497432807E-03 OK ( 0.85 sec) water_charge_no_array_pme.inp -0.396436685102E-03 OK ( 1.46 sec) water_charge_array_pme.inp -0.396436685102E-03 OK ( 1.39 sec) argon_atprop.inp -0.211229963864E+00 OK ( 1.08 sec) water_atprop_spme.inp 0.374760458659E-02 OK ( 1.43 sec) water_atprop_pme.inp 0.375555760821E-02 OK ( 3.73 sec) water_atprop_ewald.inp 0.375664704477E-02 OK ( 0.94 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-12-05_12-30-22/tests/Fist/regtest-1-4 (112 of 255) done in 62.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-12-05_12-30-22/tests/QS/regtest-admm-2 (130 of 255) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-12-05_12-30-22/tests/Fist/regtest-5 JAC.inp -0.123353543684E+03 OK ( 20.11 sec) JAC_us.inp -0.123302841454E+03 OK ( 20.24 sec) JAC_gen.inp -0.125331681881E+03 OK ( 19.82 sec) arginine.inp 0.109450724370E+00 OK ( 0.21 sec) arginine0.inp 0.115267385339E+00 OK ( 0.21 sec) arginine_crossC.inp 0.115267385339E+00 OK ( 0.23 sec) water_reord.inp 0.183700943310E-02 OK ( 0.95 sec) phenobenz.inp 0.218738848257E+00 OK ( 0.36 sec) liquid.inp -0.857747949868E+02 OK ( 1.52 sec) wat125.inp -0.201482786158E+01 OK ( 0.59 sec) wat125_Tanneal.inp 125.766658 OK ( 0.55 sec) wat125_Tanneal_restart.inp 443.013117 OK ( 0.57 sec) argon_GENPOT.inp -0.211229954170E+00 OK ( 0.83 sec) H2O-1-GENPOT.inp -0.170754712778E-03 OK ( 0.10 sec) H2O-1-GENPOT-2.inp -0.170754712778E-03 OK ( 0.07 sec) argon_GENPOT_fcc-ql.inp 0.737253314905E+00 OK ( 0.40 sec) H2OFe-5_75.inp -0.464085736111E+01 OK ( 1.31 sec) acn-2.inp - OK ( 1.01 sec) H2OFe-5_75-2.inp - OK ( 0.65 sec) I3.inp 0.130398739829E+02 OK ( 0.20 sec) water_tip4p.inp -0.111390529409E-01 OK ( 1.32 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-12-05_12-30-22/tests/Fist/regtest-5 (108 of 255) done in 79.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-12-05_12-30-22/tests/QS/regtest-double-hybrid-2 (131 of 255) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-12-05_12-30-22/tests/QS/regtest-ot-2 N3-1.inp -29.59821176167740 OK ( 0.41 sec) N3-2.inp -29.65932125325975 OK ( 1.91 sec) N3-3.inp -29.49104040641710 OK ( 2.33 sec) N3-4.inp -29.21393266859139 OK ( 2.34 sec) N3-5.inp -29.50636857433976 OK ( 4.29 sec) N3-6.inp -29.47155900749040 OK ( 2.38 sec) N3-7.inp -29.34245996480446 OK ( 2.76 sec) N3-8.inp -27.49588880548596 OK ( 1.88 sec) N3-9.inp -29.51855430188559 OK ( 1.51 sec) N3-10.inp -29.76885496566739 OK ( 1.12 sec) H2O-sic-ad-1.inp -16.09479367271419 OK ( 0.82 sec) H2O-sic-ad-2.inp -16.19211475613395 OK ( 0.84 sec) H-1.inp -0.48747822927139 OK ( 0.40 sec) H-2.inp -0.48747588716604 OK ( 0.28 sec) H2O-1.inp -15.42239209735924 OK ( 0.33 sec) H2O.inp -17.16150637179577 OK ( 1.32 sec) H2O-dist-1.inp -34.28553811389403 OK ( 0.66 sec) H2O-dist-2.inp -34.28553811389403 OK ( 0.68 sec) H2O-dist-3.inp -34.28553811389403 OK ( 0.70 sec) H2O-dist-4.inp -34.28553811389402 OK ( 0.71 sec) H2O-dist-8.inp -33.47012389901271 OK ( 0.28 sec) H2_trip.inp -0.71619563505474 OK ( 0.63 sec) C-sic-1.inp -5.25260234791285 OK ( 1.49 sec) C-sic-2.inp -5.28420620593521 OK ( 0.95 sec) C_ot.inp -5.33746454516260 OK ( 0.41 sec) C_fermi.inp -5.34109284627950 OK ( 0.41 sec) Al_fermi.inp -8.17296838739046 OK ( 3.32 sec) H2O-plan-2.inp - OK ( 2.09 sec) H2O-plan-3.inp - OK ( 18.31 sec) H2O-broy.inp -15.92280592863547 OK ( 0.56 sec) H2O-dist-17.inp -33.47012389901271 OK ( 0.29 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-12-05_12-30-22/tests/QS/regtest-ot-2 (110 of 255) done in 67.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-12-05_12-30-22/tests/SE/regtest (132 of 255) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-12-05_12-30-22/tests/QS/regtest-double-hybrid-2 H2O_B2GPPLYP.inp -76.279036985507787 OK ( 5.99 sec) H2O_DSD-BLYP.inp -76.311305833142072 OK ( 5.77 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-12-05_12-30-22/tests/QS/regtest-double-hybrid-2 (131 of 255) done in 14.00 sec >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-12-05_12-30-22/tests/SE/regtest-3-2 H2_check.inp -0.037115662799135 OK ( 0.02 sec) O2.inp -23.350344185743428 OK ( 2.32 sec) H2O-3.inp -23.374149178307938 OK ( 7.11 sec) N3-rp_colvar.inp -270.215634431172589 OK ( 9.41 sec) Periclase.inp -44.998481897024021 OK ( 2.53 sec) Periclase_2.inp -42.823082275746856 OK ( 5.41 sec) H2O-MNDO-KDSOd.inp -351.37908064005404 OK ( 1.96 sec) LM-KSDO.inp -5270.28169316245112 OK ( 4.67 sec) LM-KSDO-D.inp -5270.37710158074424 OK ( 7.05 sec) SiO2.inp -2190.75485779413702 OK ( 10.23 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-12-05_12-30-22/tests/SE/regtest-3-2 (119 of 255) done in 55.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-12-05_12-30-22/tests/QS/regtest-dm-ls-scf-1 (133 of 255) Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-12-05_12-30-22/tests/QS/regtest-admm-dm (134 of 255) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-12-05_12-30-22/tests/QS/regtest-nmr-4 he-gapw-1.inp 0.100307E+03 OK ( 0.80 sec) h2o-gapw-1.inp 0.458213E+03 OK ( 2.51 sec) ch4-gapw-1.inp 0.332896E+03 OK ( 2.51 sec) o2-gapw-uks-1.inp 0.754484E+03 OK ( 6.35 sec) he-gapw-no-soft-1.inp 0.807283E-06 OK ( 0.73 sec) c2h2_list-1.inp 0.287950E+03 OK ( 3.83 sec) no_list-1.inp 0.105739E+04 OK ( 3.73 sec) h2o-no2-selected-states-1.inp 0.459281E+03 OK ( 4.80 sec) h2o-no2-selected-states-2.inp 0.312521E+03 OK ( 6.67 sec) w2_3-selected-states-1.inp 0.364094E+03 OK ( 3.48 sec) w2_3-selected-states-2.inp 0.169809E+04 OK ( 2.08 sec) ch4-gapw-restart-1.inp 0.332896E+03 OK ( 2.60 sec) o2-gapw-uks-restart-1.inp 0.754508E+03 OK ( 6.81 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-12-05_12-30-22/tests/QS/regtest-nmr-4 (122 of 255) done in 52.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-12-05_12-30-22/tests/QS/regtest-md-extrap (135 of 255) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-12-05_12-30-22/tests/QS/regtest-bs cu2cl6_m1_std.inp -183.77482833869789 OK ( 12.07 sec) cu2cl6_m3_std.inp -169.43148332772836 OK ( 11.86 sec) cu2cl6_m1_clp6cud9.inp -183.98920658859311 OK ( 12.12 sec) cu2cl6_m3_clp6cud9.inp -183.76051965968927 OK ( 12.37 sec) o2.inp -31.67129696552673 OK ( 10.97 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-12-05_12-30-22/tests/QS/regtest-bs (120 of 255) done in 63.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-12-05_12-30-22/tests/QS/regtest-double-hybrid-3 (136 of 255) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-12-05_12-30-22/tests/QS/regtest-gpw-7 si8_pmix_otdiag.inp -30.94979216400306 OK ( 5.26 sec) si8_broy_kry.inp -31.06534449603983 OK ( 7.77 sec) si8_broy_kry_r.inp -31.06537126760280 OK ( 17.73 sec) H2O-meta-mindisp.inp -0.171442928645E+02 OK ( 4.61 sec) H2O-meta-mindisp2.inp -0.171500041401E+02 OK ( 5.14 sec) si8_broy_lsd.inp -31.14863007679909 OK ( 9.63 sec) md-01.inp -0.116386167908E+01 OK ( 5.57 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-12-05_12-30-22/tests/QS/regtest-gpw-7 (123 of 255) done in 59.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-12-05_12-30-22/tests/QS/regtest-ps-implicit-2-3 (137 of 255) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-12-05_12-30-22/tests/Fist/regtest-6 NaCl_fe.inp 0.127003379061E+01 OK ( 1.26 sec) water_3_ddist.inp 0.124331490580E-01 OK ( 1.08 sec) JAC_distr.inp -0.123353543684E+03 OK ( 20.44 sec) H2O-32_PME_distr.inp -0.611544181350E+00 OK ( 0.50 sec) cf_genpot.inp -0.437747928494E+00 OK ( 0.14 sec) Si_tersoff_rcut.inp -0.441068723056E+01 OK ( 1.37 sec) Si_tersoff.inp -0.441068723056E+01 OK ( 0.55 sec) Si_tersoff_2.inp -0.168775130786E+01 OK ( 3.62 sec) Si_tersoff_3.inp -0.759727944846E+01 OK ( 0.82 sec) C_tersoff.inp -0.971545611681E+02 OK ( 0.22 sec) SiH_tersoff.inp -0.343343965527E+01 OK ( 0.13 sec) ethene_colv1_g.inp 0.646562668092E-02 OK ( 0.77 sec) ethene_colv2_g.inp 0.176743868470E-01 OK ( 0.67 sec) nh3-meta-1_g.inp 0.110355972496E+00 OK ( 0.75 sec) water_3_ddist_g.inp 0.124331490580E-01 OK ( 1.20 sec) water_3_dist_g.inp -0.146090953012E-03 OK ( 1.30 sec) water_3_dist_centers.inp 0.123695356882E-03 OK ( 1.05 sec) water_3_dist_centers2.inp 0.111776817045E-02 OK ( 1.15 sec) water_3_dist_centers3.inp 0.396688628991E-02 OK ( 1.23 sec) cubane_15.inp 0.1143720633 OK ( 0.57 sec) cubane_0.inp 0.1143720633 OK ( 0.52 sec) cf_genpot_debug.inp - OK ( 0.18 sec) uo2_buckmorse_nve.inp -0.507683890563E+02 OK ( 1.93 sec) water_3_dist_xyz.inp 0.367836190353E-03 OK ( 1.41 sec) argon_ext.inp 0.184419373617E-01 OK ( 0.67 sec) extern_pot-test-01.inp -0.237349831229E+01 OK ( 0.09 sec) extern_pot-test-02.inp -0.237349831229E+01 OK ( 0.09 sec) extern_pot-test-03.inp -0.237349831229E+01 OK ( 0.09 sec) siepmann_sprik_top.inp -0.138487875314E-01 OK ( 0.47 sec) siepmann_sprik_fcc.inp -0.561022623398E-02 OK ( 0.48 sec) siepmann_sprik_OH.inp -0.757395723666E-01 OK ( 0.44 sec) siepmann_sprik_H3O.inp -0.559829150856E-01 OK ( 0.53 sec) siepmann_sprik_O.inp -0.576203680700E-01 OK ( 0.62 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-12-05_12-30-22/tests/Fist/regtest-6 (125 of 255) done in 60.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-12-05_12-30-22/tests/QS/regtest-gpw-2-2 (138 of 255) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-12-05_12-30-22/tests/Fist/regtest-pol H2O-dimer-dangchang.inp -0.707149464407E-02 OK ( 0.10 sec) H2OandI-dangchang.inp -0.264972264737E+01 OK ( 18.43 sec) deca_cg.inp -0.710872118265616 OK ( 0.46 sec) deca_sc.inp -0.252779471272460 OK ( 0.60 sec) ethanol_cg.inp -0.092377428773621 OK ( 0.05 sec) ethanol_sc.inp -0.092377428770884 OK ( 0.10 sec) nacl_cg.inp -160.303854183949881 OK ( 3.06 sec) nacl_sc.inp -160.303854183861347 OK ( 4.89 sec) quartz_cg.inp 0.110910625643E+02 OK ( 15.48 sec) quartz_sc.inp 0.110910625668E+02 OK ( 14.68 sec) flibe.inp -0.117512040363E+01 OK ( 0.22 sec) fli_small1.inp 1.310083443876858 OK ( 0.04 sec) fli_small2.inp -0.280532103030175 OK ( 0.13 sec) fli_small3.inp -0.204261021617205 OK ( 0.03 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-12-05_12-30-22/tests/Fist/regtest-pol (124 of 255) done in 65.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-12-05_12-30-22/tests/QS/regtest-epr-1 (139 of 255) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-12-05_12-30-22/tests/QS/regtest-dft-filtermat Si_bulk8.inp -31.297821641260757 OK ( 12.21 sec) Si_bulk8-2.inp -31.297821641258903 OK ( 13.21 sec) Si_bulk8-3.inp -31.297821641258995 OK ( 12.94 sec) Si_bulk8-4.inp -31.297821641247072 OK ( 13.47 sec) Si_bulk8-5.inp -31.297821642801612 OK ( 13.25 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-12-05_12-30-22/tests/QS/regtest-dft-filtermat (121 of 255) done in 68.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-12-05_12-30-22/tests/Fist/regtest-4 (140 of 255) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-12-05_12-30-22/tests/SE/regtest-2-1 H2O-MNDO.inp -351.41062851273375 OK ( 0.04 sec) c2h4.inp -311.78373390456744 OK ( 0.06 sec) ch2o.inp -475.58698781898636 OK ( 0.09 sec) ch4.inp -180.05471494670982 OK ( 0.04 sec) ch4-restart.inp -180.05471494670991 OK ( 0.03 sec) h2o.inp -348.56201315272011 OK ( 0.20 sec) h2o_lsd.inp -348.56201315083575 OK ( 0.26 sec) h2op.inp -325.35457974557704 OK ( 0.09 sec) hcn.inp -346.49686119222838 OK ( 0.05 sec) hf.inp -499.98506659307861 OK ( 0.22 sec) nh4.inp -256.98965446201584 OK ( 0.10 sec) st.inp -2068.33296097919765 OK ( 0.91 sec) ch4-ot.inp -180.05385433112997 OK ( 0.27 sec) h2o_lsd-ot.inp -348.56201309940360 OK ( 5.02 sec) O-ROKS.inp -316.09951999999998 OK ( 0.03 sec) O2-ROKS.inp -641.56947944509795 OK ( 0.34 sec) NO2-ROKS.inp -746.41195758854087 OK ( 0.34 sec) hf_z.inp -499.28113628477752 OK ( 0.23 sec) h2o_meta.inp -0.127588615393E+02 OK ( 2.64 sec) H2O-PDDG.inp -327.87747718063753 OK ( 0.07 sec) b2h6_pm6.inp -191.26932146375464 OK ( 0.34 sec) ch2o_pm6.inp -440.23051289700760 OK ( 0.37 sec) hcn_pm6.inp -314.52868313880816 OK ( 0.18 sec) md.inp -233.396761017508425 OK ( 3.39 sec) O2-ROKS-PM6.inp -580.14588779285600 OK ( 0.51 sec) hcl.inp -279.22122951626676 OK ( 3.37 sec) hcl_ot.inp -279.22471953344194 OK ( 10.15 sec) hcl_z.inp -279.21403016786434 OK ( 3.09 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-12-05_12-30-22/tests/SE/regtest-2-1 (127 of 255) done in 43.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-12-05_12-30-22/tests/Fist/regtest-3 (141 of 255) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-12-05_12-30-22/tests/MC/regtest MC_QS.inp -51.34794469 OK ( 2.80 sec) MC_QS_restart.inp -51.34909000 OK ( 3.70 sec) GEMC_NpT_box1.inp 0.49826574 OK ( 2.66 sec) GEMC_NVT_box1.inp 0.49803069 OK ( 2.19 sec) GEMC_swap_box1.inp 0.55872200 OK ( 3.56 sec) canonical.inp 0.55333815 OK ( 0.14 sec) canonical_bias.inp 0.38566238 OK ( 0.52 sec) virial.inp -.723498E+03 OK ( 0.57 sec) hmc.inp -2.49775342 OK ( 19.18 sec) MC_QS_cluster.inp -123.50714373283111 OK ( 43.36 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-12-05_12-30-22/tests/MC/regtest (118 of 255) done in 83.00 sec >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-12-05_12-30-22/tests/QS/regtest-dm-ls-scf-3 H2O-32-dftb-ls-7.inp -65.156508767453744 OK ( 0.31 sec) H2O-32-dftb-ls-8.inp -65.156509052448342 OK ( 0.38 sec) H2O-32-dftb-trs4-dyn.inp -32.574186126112366 OK ( 0.32 sec) H2_curvy-1.inp -27.808687287776717 OK ( 2.47 sec) H2_curvy-2.inp -27.808687287776721 OK ( 7.43 sec) H2_curvy-3.inp -27.808687287776717 OK ( 2.76 sec) H2O-chebyshev-01.inp -32.574187281046825 OK ( 1.04 sec) H2O-ewindow-01.inp -17.178459065026125 OK ( 7.65 sec) H2O-dft-ecube.inp -51.496123149380836 OK ( 5.03 sec) H2O-dipole.inp 0.48621123 OK ( 4.02 sec) H2O-restart-write.inp -51.496123149380850 OK ( 3.53 sec) H2O-restart-read.inp -51.496123418413546 OK ( 1.70 sec) H2O-restart-read-curvy.inp -51.496124073690240 OK ( 2.51 sec) H2O-curvy-prop.inp -17.163926787928453 OK ( 3.62 sec) H2O-dftb-tc2-1.inp -65.156509348969863 OK ( 0.32 sec) H2O-dftb-tc2-2.inp -65.156509348964946 OK ( 0.33 sec) ch4_DIIS-TRS4.inp -7.995026750654169 OK ( 0.79 sec) cho_DIIS-TRS4.inp -22.137028020221507 OK ( 1.32 sec) C_TRS4.inp -5.308385917214160 OK ( 39.95 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-12-05_12-30-22/tests/QS/regtest-dm-ls-scf-3 (116 of 255) done in 92.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-12-05_12-30-22/tests/QS/regtest-hybrid-3 (142 of 255) Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-12-05_12-30-22/tests/Fist/regtest-excl-R (143 of 255) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-12-05_12-30-22/tests/QS/regtest-sparsity Ar-ref-1.inp -41.93881704587654 OK ( 1.10 sec) Ar-ref-2.inp -42.09263109461510 OK ( 1.35 sec) Ar-ref-3.inp -42.11488990470006 OK ( 9.36 sec) Ar-ref-4.inp -42.28547136845740 OK ( 12.50 sec) Ar-ref-5.inp -42.11488990470006 OK ( 4.52 sec) Ar-ref-6.inp -42.28547136845742 OK ( 5.11 sec) Ar-ref-7.inp -42.28547136845742 OK ( 5.19 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-12-05_12-30-22/tests/QS/regtest-sparsity (129 of 255) done in 43.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-12-05_12-30-22/tests/QMMM/QS/regtest-3 (144 of 255) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-12-05_12-30-22/tests/QS/regtest-double-hybrid-3 H2O_B2PLYP_D3.inp -76.294950523319585 OK ( 5.57 sec) CH3_B2PLYP_allelec.inp -39.834792818663708 OK ( 12.52 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-12-05_12-30-22/tests/QS/regtest-double-hybrid-3 (136 of 255) done in 20.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-12-05_12-30-22/tests/Fist/regtest-excl-G (145 of 255) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-12-05_12-30-22/tests/SE/regtest H2O-MNDO.inp -351.41062851273375 OK ( 0.04 sec) c2h4.inp -311.78373390456744 OK ( 0.07 sec) ch2o.inp -475.58698781898772 OK ( 0.12 sec) ch4.inp -180.05471494670982 OK ( 0.09 sec) ch4-restart.inp -180.05471494670991 OK ( 0.04 sec) h2o.inp -348.56201315272017 OK ( 0.24 sec) h2o_lsd.inp -348.56201315083570 OK ( 0.30 sec) h2op.inp -325.35457974557704 OK ( 0.09 sec) hcn.inp -346.49686119222838 OK ( 0.07 sec) hf.inp -499.98506659307873 OK ( 0.26 sec) nh4.inp -256.98965446201623 OK ( 0.12 sec) st.inp -2068.33296099743575 OK ( 0.85 sec) ch4-ot.inp -180.05385433112997 OK ( 0.26 sec) h2o_lsd-ot.inp -348.56201309940343 OK ( 5.03 sec) O-ROKS.inp -316.09951999999998 OK ( 0.04 sec) O2-ROKS.inp -641.56947944509727 OK ( 0.34 sec) NO2-ROKS.inp -746.41195754911394 OK ( 0.39 sec) c2h4_rm1.inp -306.76506723638983 OK ( 0.08 sec) h2op_2.inp -329.25843415610370 OK ( 0.79 sec) h2po4.inp -2630.34613336614620 OK ( 3.50 sec) geom.inp -5484.98115383719141 OK ( 5.19 sec) b2h6_pm6.inp -191.26932146375555 OK ( 0.24 sec) ch2o_pm6.inp -440.23051289700521 OK ( 0.23 sec) hcn_pm6.inp -314.52868313880845 OK ( 0.19 sec) H2O-MNDOD.inp -351.41062850631886 OK ( 0.32 sec) hcl.inp -277.98253318495529 OK ( 0.09 sec) brcl.inp -421.70439235613480 OK ( 0.14 sec) sih_x.inp -96.26092844300446 OK ( 0.12 sec) sih_y.inp -96.26092844300443 OK ( 0.11 sec) tio.inp -349.24954119989434 OK ( 0.13 sec) tio_noheader.inp -349.24954119989434 OK ( 0.17 sec) H2O-MNDO-si.inp -351.41062850810084 OK ( 0.15 sec) H2O-MNDO-si-nc.inp -351.41062851273375 OK ( 0.09 sec) h2o_gks.inp -312.50238362395930 OK ( 0.05 sec) h2o_gks_p.inp -312.50255232278926 OK ( 1.09 sec) h2o_gks_e.inp -312.28506268668997 OK ( 0.90 sec) ice-ewald-mol.inp -2502.02061965270150 OK ( 0.68 sec) ice-ewald-nomol.inp -2502.02061965270150 OK ( 0.59 sec) ice-ewald-r_cut.inp -2502.01852258319332 OK ( 0.57 sec) dimer_atprop.inp -697.08211512095045 OK ( 1.02 sec) h2o_vib.inp 1922.908930 OK ( 3.92 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-12-05_12-30-22/tests/SE/regtest (132 of 255) done in 46.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-12-05_12-30-22/tests/ATOM/regtest-2 (146 of 255) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-12-05_12-30-22/tests/QS/regtest-admm-2 CH3-BP-CAUCHY_SUBSPACE.inp -7.36936246287980 OK ( 7.20 sec) CH3-BP-CAUCHY_SUBSPACE_OT_OFF.inp -7.40082080371468 OK ( 8.05 sec) CH3-BP-CAUCHY.inp -7.36936246287980 OK ( 7.58 sec) CH3-BP-CAUCHY_OT_OFF.inp -7.40082080371469 OK ( 9.11 sec) CH4-BP-MO_DIAG.inp -8.07859057522827 OK ( 5.20 sec) CH4-BP-MO_NO_DIAG.inp -8.07859057522827 OK ( 4.72 sec) CH4-BP-NONE.inp -8.07630758920521 OK ( 4.87 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-12-05_12-30-22/tests/QS/regtest-admm-2 (130 of 255) done in 51.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-12-05_12-30-22/tests/QS/regtest-lrigpw (147 of 255) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-12-05_12-30-22/tests/QS/regtest-ps-implicit-1-2 Ar_mixed_periodic_planar.inp -21.07466877797683 OK ( 7.58 sec) Ar_mixed_periodic_cuboidal.inp -21.07467013672599 OK ( 9.91 sec) Ar_mixed_periodic_cylindrical.inp -21.07466822209147 OK ( 12.09 sec) Ar_mixed_periodic_cylindrical_yaa_zaa.inp -21.07438626230291 OK ( 1.96 sec) Ar_neumann.inp -21.07453252008574 OK ( 25.70 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-12-05_12-30-22/tests/QS/regtest-ps-implicit-1-2 (126 of 255) done in 60.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-12-05_12-30-22/tests/QS/regtest-lrigpw-2 (148 of 255) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-12-05_12-30-22/tests/QS/regtest-md-extrap extrap-1.inp -34.29743922021477 OK ( 1.50 sec) extrap-2.inp -34.29743946995590 OK ( 1.98 sec) extrap-3.inp -34.29743946992093 OK ( 1.86 sec) extrap-4.inp -23.96820620699283 OK ( 1.72 sec) extrap-5.inp -34.29743946992036 OK ( 1.75 sec) extrap-6.inp -34.29743970375857 OK ( 1.55 sec) extrap-7.inp -24.76638357918162 OK ( 1.96 sec) extrap-8.inp -34.29743792262826 OK ( 1.25 sec) extrap-9.inp -34.29743942804784 OK ( 1.91 sec) extrap-10.inp -34.29743946992116 OK ( 1.88 sec) extrap-1-far.inp -34.03789069166159 OK ( 1.41 sec) extrap-2-far.inp -34.03789067208726 OK ( 1.39 sec) extrap-3-far.inp -34.03789067213887 OK ( 1.38 sec) extrap-4-far.inp -34.03789067210374 OK ( 1.36 sec) extrap-5-far.inp -34.03789067213899 OK ( 1.44 sec) extrap-6-far.inp -34.03789055570323 OK ( 1.46 sec) extrap-7-far.inp -34.03789064672586 OK ( 1.77 sec) extrap-8-far.inp -34.03789067213793 OK ( 1.43 sec) extrap-9-far.inp -34.03789088339541 OK ( 1.74 sec) extrap-10-far.inp -34.03789067213886 OK ( 1.39 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-12-05_12-30-22/tests/QS/regtest-md-extrap (135 of 255) done in 40.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-12-05_12-30-22/tests/QS/regtest-admm-3 (149 of 255) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-12-05_12-30-22/tests/QS/regtest-admm-dm CH3-BP-McWeeny.inp -7.36936245523583 OK ( 8.11 sec) CH3-BP-NONE_DM.inp -7.36784986947984 OK ( 7.45 sec) CH3-BP-NONE_DM_OT_OFF.inp -7.39804787149084 OK ( 8.66 sec) CH4-BP-NONE_DM.inp -8.07630758920540 OK ( 4.61 sec) CH4-BP-NONE_DM_OT_OFF.inp -8.07712135364831 OK ( 5.26 sec) 2H2O-BLOCKED-NONE_DM.inp -34.07703448826018 OK ( 3.89 sec) H2+-BLOCKED-NONE_DM.inp -0.45795647554868 OK ( 6.15 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-12-05_12-30-22/tests/QS/regtest-admm-dm (134 of 255) done in 47.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-12-05_12-30-22/tests/QS/regtest-gw-cubic (150 of 255) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-12-05_12-30-22/tests/Fist/regtest-4 acn.inp -0.188181595734E+00 OK ( 1.33 sec) nh3-meta-1.inp 0.110355972496E+00 OK ( 0.67 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 ( 0.71 sec) ethene_colv0.inp 0.646389310857E-02 OK ( 0.79 sec) ethene_colv1.inp 0.646562668092E-02 OK ( 0.76 sec) ethene_colv1_npt.inp 0.171895688846E-02 OK ( 0.78 sec) ethene_colv2.inp 0.176743868470E-01 OK ( 0.69 sec) ethene_colv2_npt.inp 0.392783972534E-02 OK ( 0.67 sec) H2O-32_SPME_fp.inp -0.573500908078E+00 OK ( 1.09 sec) H2O-restraint.inp 0.160734238008E-02 OK ( 0.10 sec) ethene-restraint.inp 0.813931133124E-03 OK ( 0.26 sec) ethene-restraint2.inp 0.813931133125E-03 OK ( 0.24 sec) ethene-no-restraint.inp 0.800426170864E-03 OK ( 0.24 sec) ethene-ck-restraint.inp 0.800426170864E-03 OK ( 0.24 sec) H2O-restraint_3x3.inp 0.769155421055E-03 OK ( 0.09 sec) nh3-restraint4x6.inp 0.503664372190E-02 OK ( 0.29 sec) nh3-restraint-fixd.inp 0.276479131856E-02 OK ( 0.25 sec) loop.inp -0.110975214201E+01 OK ( 0.38 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 ( 0.17 sec) H2O-1.inp -0.170754712777E-03 OK ( 0.10 sec) H2O-2-mul0.inp -0.170754712777E-03 OK ( 0.08 sec) H2O-2-ovwr.inp -0.170754712777E-03 OK ( 0.12 sec) H2O-2-multi.inp -0.170754712777E-03 OK ( 0.10 sec) H2O-2-multi-pw.inp -0.170754712777E-03 OK ( 0.11 sec) h2o2_amber.inp 0.379102174525E-01 OK ( 0.10 sec) gly_amber.inp -0.734794690516E-02 OK ( 0.09 sec) mol_amber.inp -0.785339124023E-02 OK ( 0.10 sec) acn_respa.inp -0.161228239673E+00 OK ( 0.95 sec) nh3-restraint-fixd-2.inp 0.0010863072 OK ( 0.23 sec) nh3_wat-restraint-fixd-3.inp -0.0061030813 OK ( 0.44 sec) nh3_wat-restraint-fixd-4.inp -0.0061030820 OK ( 0.25 sec) nh3_bfgs.inp -0.0000637288 OK ( 0.24 sec) nh3_bfgs_r.inp -0.0000637306 OK ( 0.22 sec) ethene_colv1_growth.inp 0.124972876295E-01 OK ( 0.78 sec) ethene_colv1_growth_lim.inp 0.877162065278E-02 OK ( 0.76 sec) H2O-restraint_2.inp 0.200251478411E-03 OK ( 0.18 sec) H2O-restraint_2r.inp 0.232271778520E-03 OK ( 0.14 sec) nh3-meta-walks_1.inp 0.709668226001E-03 OK ( 0.72 sec) nh3-meta-walks_2.inp 0.116427166940E-01 OK ( 0.79 sec) nh3-meta-walks_1r.inp 0.955868401521E-02 OK ( 0.81 sec) nh3-meta-walks_2r.inp 0.146633526491E-01 OK ( 0.70 sec) H2O-meta-combine.inp 0.103117811762E-02 OK ( 0.20 sec) lewis.inp -25.423499443424969 OK ( 0.64 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-12-05_12-30-22/tests/Fist/regtest-4 (140 of 255) done in 35.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-12-05_12-30-22/tests/QS/regtest-double-hybrid-1 (151 of 255) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-12-05_12-30-22/tests/QS/regtest-ps-implicit-2-3 H2O_mixed_periodic_cuboidal.inp -17.23631232134920 OK ( 26.90 sec) H2O_mixed_periodic_cylindrical.inp -17.32193400042427 OK ( 15.50 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-12-05_12-30-22/tests/QS/regtest-ps-implicit-2-3 (137 of 255) done in 44.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-12-05_12-30-22/tests/QS/regtest-mp2-4 (152 of 255) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-12-05_12-30-22/tests/QS/regtest-dm-ls-scf-1 H2-big-1.inp -27.808422055039298 OK ( 1.74 sec) H2-big-2.inp -27.808422055526435 OK ( 1.76 sec) H2-big-3.inp -27.808586398678521 OK ( 1.81 sec) H2-big-4.inp -27.808505168773507 OK ( 1.69 sec) H2-big-5.inp -18.233645147453295 OK ( 0.73 sec) H2-big-6.inp -18.233645147453295 OK ( 0.64 sec) H2-big-7.inp -27.808422055039291 OK ( 3.45 sec) H2-big-8.inp -27.808422055039298 OK ( 3.01 sec) H2-big-9.inp -27.808395635729628 OK ( 1.75 sec) H2-big-10.inp -27.861568838715737 OK ( 7.74 sec) H2-big-11.inp -27.861589779365900 OK ( 15.25 sec) H2-big-12.inp -27.808422055039298 OK ( 1.90 sec) H2O-32-se-ls-2.inp -91.844809918019422 OK ( 1.36 sec) H2-big-nimages.inp -27.808422055039301 OK ( 1.79 sec) H2O-32-dftb-ls-2.inp -32.574187281046832 OK ( 0.24 sec) H2O-32-dftb-ls-2-2.inp -32.566467816537340 OK ( 1.12 sec) H2O-32-dftb-ls-3.inp -65.156508566365304 OK ( 0.36 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-12-05_12-30-22/tests/QS/regtest-dm-ls-scf-1 (133 of 255) done in 53.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-12-05_12-30-22/tests/QS/regtest-sym-3 (153 of 255) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-12-05_12-30-22/tests/Fist/regtest-excl-R ethanol_both_rcut10.0_e1-1_v1-1___R.inp -0.067825285296427 OK ( 0.16 sec) ethanol_both_rcut10.0_e1-1_v1-1_R_R.inp -0.051399456590101 OK ( 0.14 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 ( 0.15 sec) ethanol_both_rcut10.0_e1-1_v1-2___R.inp -0.052519373486897 OK ( 0.17 sec) ethanol_both_rcut10.0_e1-1_v1-2_R_R.inp -0.036093544780570 OK ( 0.17 sec) ethanol_both_rcut10.0_e1-1_v1-2_RSR.inp -0.026486128601906 OK ( 0.18 sec) ethanol_both_rcut10.0_e1-1_v1-2__SR.inp -0.042912007544895 OK ( 0.17 sec) ethanol_both_rcut10.0_e1-1_v1-3___R.inp -0.049870722395851 OK ( 0.16 sec) ethanol_both_rcut10.0_e1-1_v1-3_R_R.inp -0.033444893689524 OK ( 0.16 sec) ethanol_both_rcut10.0_e1-1_v1-3_RSR.inp -0.023840809773987 OK ( 0.17 sec) ethanol_both_rcut10.0_e1-1_v1-3__SR.inp -0.040266688716976 OK ( 0.15 sec) ethanol_both_rcut10.0_e1-1_v1-4___R.inp -0.049784586698598 OK ( 0.17 sec) ethanol_both_rcut10.0_e1-1_v1-4_R_R.inp -0.033358757992271 OK ( 0.17 sec) ethanol_both_rcut10.0_e1-1_v1-4_RSR.inp -0.023754819592293 OK ( 0.16 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 ( 0.18 sec) ethanol_both_rcut10.0_e1-2_v1-1_R_R.inp -0.035534664456785 OK ( 0.16 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 ( 0.16 sec) ethanol_both_rcut10.0_e1-2_v1-2_R_R.inp -0.020228752647254 OK ( 0.16 sec) ethanol_both_rcut10.0_e1-2_v1-2_RSR.inp -0.012738045392889 OK ( 0.16 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 ( 0.19 sec) ethanol_both_rcut10.0_e1-2_v1-3_R_R.inp -0.017580101556208 OK ( 0.16 sec) ethanol_both_rcut10.0_e1-2_v1-3_RSR.inp -0.010092726564970 OK ( 0.18 sec) ethanol_both_rcut10.0_e1-2_v1-3__SR.inp -0.014325518510573 OK ( 0.16 sec) ethanol_both_rcut10.0_e1-2_v1-4___R.inp -0.021726707657834 OK ( 0.16 sec) ethanol_both_rcut10.0_e1-2_v1-4_R_R.inp -0.017493965858955 OK ( 0.16 sec) ethanol_both_rcut10.0_e1-2_v1-4_RSR.inp -0.010006736383276 OK ( 0.13 sec) ethanol_both_rcut10.0_e1-2_v1-4__SR.inp -0.014239528328879 OK ( 0.16 sec) ethanol_both_rcut10.0_e1-3_v1-1___R.inp -0.025238485847246 OK ( 0.23 sec) ethanol_both_rcut10.0_e1-3_v1-1_R_R.inp -0.023779619348268 OK ( 0.19 sec) ethanol_both_rcut10.0_e1-3_v1-1_RSR.inp -0.019459360010946 OK ( 0.16 sec) ethanol_both_rcut10.0_e1-3_v1-1__SR.inp -0.020918276566842 OK ( 0.17 sec) ethanol_both_rcut10.0_e1-3_v1-2___R.inp -0.009932574037716 OK ( 0.17 sec) ethanol_both_rcut10.0_e1-3_v1-2_R_R.inp -0.008473707538738 OK ( 0.16 sec) ethanol_both_rcut10.0_e1-3_v1-2_RSR.inp -0.004158063625718 OK ( 0.17 sec) ethanol_both_rcut10.0_e1-3_v1-2__SR.inp -0.005616980181613 OK ( 0.16 sec) ethanol_both_rcut10.0_e1-3_v1-3___R.inp -0.007283922946670 OK ( 0.17 sec) ethanol_both_rcut10.0_e1-3_v1-3_R_R.inp -0.005825056447692 OK ( 0.16 sec) ethanol_both_rcut10.0_e1-3_v1-3_RSR.inp -0.001512744797799 OK ( 0.17 sec) ethanol_both_rcut10.0_e1-3_v1-3__SR.inp -0.002971661353694 OK ( 0.16 sec) ethanol_both_rcut10.0_e1-3_v1-4___R.inp -0.007197787249416 OK ( 0.17 sec) ethanol_both_rcut10.0_e1-3_v1-4_R_R.inp -0.005738920750438 OK ( 0.18 sec) ethanol_both_rcut10.0_e1-3_v1-4_RSR.inp -0.001426754616104 OK ( 0.18 sec) ethanol_both_rcut10.0_e1-3_v1-4__SR.inp -0.002885671172000 OK ( 0.17 sec) ethanol_both_rcut10.0_e1-4_v1-1___R.inp -0.017731465537833 OK ( 0.17 sec) ethanol_both_rcut10.0_e1-4_v1-1_R_R.inp -0.017738173247161 OK ( 0.17 sec) ethanol_both_rcut10.0_e1-4_v1-1_RSR.inp -0.016063799952427 OK ( 0.17 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 ( 0.17 sec) ethanol_both_rcut10.0_e1-4_v1-2_R_R.inp -0.002432261437631 OK ( 0.14 sec) ethanol_both_rcut10.0_e1-4_v1-2_RSR.inp -0.000762503567198 OK ( 0.17 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 ( 0.17 sec) ethanol_both_rcut10.0_e1-4_v1-3_R_R.inp 0.000216389653415 OK ( 0.16 sec) ethanol_both_rcut10.0_e1-4_v1-3_RSR.inp 0.001882815260721 OK ( 0.17 sec) ethanol_both_rcut10.0_e1-4_v1-3__SR.inp 0.001889472912769 OK ( 0.15 sec) ethanol_both_rcut10.0_e1-4_v1-4___R.inp 0.000309233059997 OK ( 0.13 sec) ethanol_both_rcut10.0_e1-4_v1-4_R_R.inp 0.000302525350669 OK ( 0.17 sec) ethanol_both_rcut10.0_e1-4_v1-4_RSR.inp 0.001968805442415 OK ( 0.18 sec) ethanol_both_rcut10.0_e1-4_v1-4__SR.inp 0.001975463094463 OK ( 0.15 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-12-05_12-30-22/tests/Fist/regtest-excl-R (143 of 255) done in 32.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-12-05_12-30-22/tests/QS/regtest-gpw-6-4 (154 of 255) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-12-05_12-30-22/tests/QS/regtest-gpw-2-2 H2O-meta_kinds.inp -17.16166674842988 OK ( 4.66 sec) H2O-meta.inp -17.16168353866056 OK ( 5.02 sec) H2O-meta_res0.inp -17.16173774136892 OK ( 2.12 sec) H2O-meta_res1.inp -17.16200759021127 OK ( 1.22 sec) H2O-meta_res2.inp -17.16019189141386 OK ( 2.91 sec) H2O-meta_res3.inp -17.16211383662715 OK ( 2.88 sec) H2O-tpss.inp -34.47564039700802 OK ( 2.56 sec) H2O-tpss_new.inp -34.47564039700801 OK ( 2.18 sec) farming.inp - OK ( 5.68 sec) H2O-meta_coord.inp -0.171568202245E+02 OK ( 5.27 sec) H2O-meta_coord_1.inp -0.171612333222E+02 OK ( 2.85 sec) H2O-meta_coord_2.inp -0.171568200698E+02 OK ( 3.17 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-12-05_12-30-22/tests/QS/regtest-gpw-2-2 (138 of 255) done in 45.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-12-05_12-30-22/tests/LIBTEST (155 of 255) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-12-05_12-30-22/tests/Fist/regtest-excl-G ethanol_both_rcut10.0_e1-1_v1-1___G.inp -0.063879789065085 OK ( 0.16 sec) ethanol_both_rcut10.0_e1-1_v1-1_R_G.inp -0.047447252649433 OK ( 0.16 sec) ethanol_both_rcut10.0_e1-1_v1-1_RSG.inp -0.041088956064663 OK ( 0.15 sec) ethanol_both_rcut10.0_e1-1_v1-1__SG.inp -0.057521492659697 OK ( 0.16 sec) ethanol_both_rcut10.0_e1-1_v1-2___G.inp -0.048573877255555 OK ( 0.16 sec) ethanol_both_rcut10.0_e1-1_v1-2_R_G.inp -0.032141340839903 OK ( 0.17 sec) ethanol_both_rcut10.0_e1-1_v1-2_RSG.inp -0.025787659679435 OK ( 0.17 sec) ethanol_both_rcut10.0_e1-1_v1-2__SG.inp -0.042220196274469 OK ( 0.15 sec) ethanol_both_rcut10.0_e1-1_v1-3___G.inp -0.045925226164509 OK ( 0.15 sec) ethanol_both_rcut10.0_e1-1_v1-3_R_G.inp -0.029492689748857 OK ( 0.16 sec) ethanol_both_rcut10.0_e1-1_v1-3_RSG.inp -0.023142340851516 OK ( 0.15 sec) ethanol_both_rcut10.0_e1-1_v1-3__SG.inp -0.039574877446549 OK ( 0.16 sec) ethanol_both_rcut10.0_e1-1_v1-4___G.inp -0.045839090467255 OK ( 0.16 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 ( 0.16 sec) ethanol_both_rcut10.0_e1-1_v1-4__SG.inp -0.039488887264855 OK ( 0.17 sec) ethanol_both_rcut10.0_e1-2_v1-1___G.inp -0.035821910024322 OK ( 0.17 sec) ethanol_both_rcut10.0_e1-2_v1-1_R_G.inp -0.031582460516117 OK ( 0.17 sec) ethanol_both_rcut10.0_e1-2_v1-1_RSG.inp -0.027340872855647 OK ( 0.13 sec) ethanol_both_rcut10.0_e1-2_v1-1__SG.inp -0.031580322453294 OK ( 0.15 sec) ethanol_both_rcut10.0_e1-2_v1-2___G.inp -0.020515998214792 OK ( 0.17 sec) ethanol_both_rcut10.0_e1-2_v1-2_R_G.inp -0.016276548706587 OK ( 0.17 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 ( 0.16 sec) ethanol_both_rcut10.0_e1-2_v1-3___G.inp -0.017867347123746 OK ( 0.16 sec) ethanol_both_rcut10.0_e1-2_v1-3_R_G.inp -0.013627897615541 OK ( 0.18 sec) ethanol_both_rcut10.0_e1-2_v1-3_RSG.inp -0.009394257642499 OK ( 0.17 sec) ethanol_both_rcut10.0_e1-2_v1-3__SG.inp -0.013633707240146 OK ( 0.16 sec) ethanol_both_rcut10.0_e1-2_v1-4___G.inp -0.017781211426492 OK ( 0.16 sec) ethanol_both_rcut10.0_e1-2_v1-4_R_G.inp -0.013541761918287 OK ( 0.16 sec) ethanol_both_rcut10.0_e1-2_v1-4_RSG.inp -0.009308267460805 OK ( 0.16 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 ( 0.16 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 ( 0.16 sec) ethanol_both_rcut10.0_e1-3_v1-3___G.inp -0.003338426715327 OK ( 0.16 sec) ethanol_both_rcut10.0_e1-3_v1-3_R_G.inp -0.001872852507024 OK ( 0.17 sec) ethanol_both_rcut10.0_e1-3_v1-3_RSG.inp -0.000814275875328 OK ( 0.14 sec) ethanol_both_rcut10.0_e1-3_v1-3__SG.inp -0.002279850083268 OK ( 0.15 sec) ethanol_both_rcut10.0_e1-3_v1-4___G.inp -0.003252291018073 OK ( 0.18 sec) ethanol_both_rcut10.0_e1-3_v1-4_R_G.inp -0.001786716809771 OK ( 0.15 sec) ethanol_both_rcut10.0_e1-3_v1-4_RSG.inp -0.000728285693633 OK ( 0.17 sec) ethanol_both_rcut10.0_e1-3_v1-4__SG.inp -0.002193859901574 OK ( 0.12 sec) ethanol_both_rcut10.0_e1-4_v1-1___G.inp -0.013785969306490 OK ( 0.14 sec) ethanol_both_rcut10.0_e1-4_v1-1_R_G.inp -0.013785969306494 OK ( 0.16 sec) ethanol_both_rcut10.0_e1-4_v1-1_RSG.inp -0.015365331029956 OK ( 0.15 sec) ethanol_both_rcut10.0_e1-4_v1-1__SG.inp -0.015365331029952 OK ( 0.18 sec) ethanol_both_rcut10.0_e1-4_v1-2___G.inp 0.001519942503040 OK ( 0.14 sec) ethanol_both_rcut10.0_e1-4_v1-2_R_G.inp 0.001519942503036 OK ( 0.16 sec) ethanol_both_rcut10.0_e1-4_v1-2_RSG.inp -0.000064034644727 OK ( 0.16 sec) ethanol_both_rcut10.0_e1-4_v1-2__SG.inp -0.000064034644724 OK ( 0.17 sec) ethanol_both_rcut10.0_e1-4_v1-3___G.inp 0.004168593594086 OK ( 0.16 sec) ethanol_both_rcut10.0_e1-4_v1-3_R_G.inp 0.004168593594083 OK ( 0.15 sec) ethanol_both_rcut10.0_e1-4_v1-3_RSG.inp 0.002581284183192 OK ( 0.15 sec) ethanol_both_rcut10.0_e1-4_v1-3__SG.inp 0.002581284183195 OK ( 0.17 sec) ethanol_both_rcut10.0_e1-4_v1-4___G.inp 0.004254729291340 OK ( 0.16 sec) ethanol_both_rcut10.0_e1-4_v1-4_R_G.inp 0.004254729291336 OK ( 0.15 sec) ethanol_both_rcut10.0_e1-4_v1-4_RSG.inp 0.002667274364886 OK ( 0.18 sec) ethanol_both_rcut10.0_e1-4_v1-4__SG.inp 0.002667274364889 OK ( 0.15 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-12-05_12-30-22/tests/Fist/regtest-excl-G (145 of 255) done in 32.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-12-05_12-30-22/tests/Fist/regtest-5-vib (156 of 255) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-12-05_12-30-22/tests/Fist/regtest-3 silicon_cluster.inp -14.0002460043 OK ( 0.27 sec) silicon_cluster_2.inp -0.141634971034E+02 OK ( 0.36 sec) silicon_cluster_3.inp -14.5034022524 OK ( 0.24 sec) silicon_cluster_4.inp -14.5520435455 OK ( 0.70 sec) silicon_cluster_5.inp -14.5662767168 OK ( 0.21 sec) silicon_cluster_6.inp -0.145636857875E+02 OK ( 0.24 sec) al2o3.inp -0.281494799779E+03 OK ( 0.78 sec) al2o3-res.inp -0.281518554272E+03 OK ( 2.50 sec) nh3_4x6.inp -0.609069034682E+00 OK ( 0.41 sec) nh3_4x6_npt.inp -0.612567635316E+00 OK ( 0.47 sec) nh3_dist.inp -0.609068776607E+00 OK ( 0.47 sec) nh3_dist_npt.inp -0.612567549412E+00 OK ( 0.57 sec) cu_eam_0.inp 0.165412608009751 OK ( 0.26 sec) cu_eam_1.inp -0.409714991820E+01 OK ( 0.29 sec) cu_eam_2.inp -0.409677836585E+01 OK ( 0.29 sec) cu_eam_3.inp -0.089118611086518 OK ( 2.75 sec) NaCl.inp -0.754271873807E+02 OK ( 0.58 sec) NaCl-H2O.inp -0.848001875280E+01 OK ( 0.54 sec) water_2_TS.inp -0.0007023080 OK ( 3.42 sec) water_2_TS_CG.inp -0.0034700359 OK ( 7.47 sec) argon.inp -0.0001787063 OK ( 2.24 sec) 2d_pot.inp -0.3565450054 OK ( 0.06 sec) ace_ala_nme.inp -0.1185300854 OK ( 0.39 sec) ace_ala_nme-ambconn.inp -0.1185300850 OK ( 0.44 sec) ace_ala_nme-amber.inp -0.1090707150 OK ( 0.07 sec) agpt.inp -0.292077327941E+01 OK ( 0.79 sec) flibe_nopol.inp 0.112600280917E-01 OK ( 0.15 sec) fli_nopol_small1.inp 2.935980450547099 OK ( 0.04 sec) fli_nopol_small2.inp 0.008731955712438 OK ( 0.04 sec) fli_nopol_small3.inp 0.000003641354401 OK ( 0.04 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-12-05_12-30-22/tests/Fist/regtest-3 (141 of 255) done in 38.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-12-05_12-30-22/tests/QS/regtest-hfx-stress (157 of 255) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-12-05_12-30-22/tests/QS/regtest-dft-vdw-corr-2 dftd3_t4.inp -0.02290735609940 OK ( 2.40 sec) dftd3_t5.inp -0.00012095226817 OK ( 1.87 sec) dftd3_t6.inp -84.2986351038 OK ( 4.02 sec) dftd3_t7.inp -84.2986244998 OK ( 4.53 sec) dftd3_t8.inp -0.00115782786021 OK ( 7.91 sec) dftd3_t9.inp -0.00115772641844 OK ( 2.92 sec) dftd3_t10.inp -0.00117296325816 OK ( 2.73 sec) dftd3_t11.inp -84.2986400085 OK ( 4.75 sec) dftd3_t12.inp -0.00117296325816 OK ( 2.86 sec) dftd3_t13.inp -0.00045037056834 OK ( 0.67 sec) dftd3_t14.inp -0.00022349123009 OK ( 0.68 sec) dftd3_t15.inp -0.00022349123009 OK ( 0.75 sec) argon-vdW-DF1.inp -85.04054534692294 OK ( 1.66 sec) argon-vdW-DF2.inp -85.20254545255044 OK ( 1.53 sec) argon-vdW-DF-cx.inp -84.54205188165938 OK ( 1.44 sec) argon-vdW-DF1-C09.inp -84.50117957603450 OK ( 1.44 sec) argon-vdW-DF-optB88.inp -84.83650261177551 OK ( 2.65 sec) argon-vdW-DF-optPBE.inp -84.83934531956024 OK ( 2.90 sec) argon-vdW-DF2-b86r.inp -84.62927314676058 OK ( 1.53 sec) argon-vdW-DF-cx0p.inp -42.30331559084037 OK ( 23.91 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-12-05_12-30-22/tests/QS/regtest-dft-vdw-corr-2 (128 of 255) done in 82.00 sec >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-12-05_12-30-22/tests/QS/regtest-epr-1 NO2-EPR-1.inp -0.133929E-02 OK ( 8.68 sec) NO2-EPR-2.inp -0.173885E-02 OK ( 10.60 sec) NO2-EPR-3.inp -0.140565E-02 OK ( 9.35 sec) NO2-EPR-keys-1.inp -0.137159E-02 OK ( 7.29 sec) H2Om.inp -75.90112324269101 OK ( 8.05 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-12-05_12-30-22/tests/QS/regtest-epr-1 (139 of 255) done in 47.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-12-05_12-30-22/tests/QS/regtest-admm-1 (158 of 255) Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-12-05_12-30-22/tests/QS/regtest-sym-4 (159 of 255) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-12-05_12-30-22/tests/QMMM/QS/regtest-3 C4H10-qmmm-gauss-0.inp -27.99541166137156 OK ( 1.09 sec) C4H10-qmmm-gauss-1.inp -27.99615935897853 OK ( 0.77 sec) C4H10-qmmm-gauss-2.inp -14.5644203760 OK ( 0.78 sec) C4H10-qmmm-gauss-3.inp -16.28646466174829 OK ( 1.44 sec) C4H10-qmmm-gauss-4.inp -14.20640099562968 OK ( 1.40 sec) C4H10-qmmm-gauss-5.inp -14.20640099563072 OK ( 1.55 sec) C4H10-qmmm-gauss-6.inp -14.20640099563047 OK ( 1.52 sec) C4H10-qmmm-gauss-7.inp -14.93841856837048 OK ( 1.41 sec) C4H10-qmmm-gauss-9.inp -14.5593809076 OK ( 0.77 sec) C4H10-qmmm-gauss-10.inp -58.7819435512 OK ( 0.98 sec) C4H10-qmmm-gauss-11.inp -69.4186451942 OK ( 2.20 sec) C11H24-qmmm-gauss-0.inp -27.4305594836 OK ( 2.34 sec) sio2-qmmm-gauss-1.inp -487.25602648637630 OK ( 2.10 sec) sio2-qmmm-gauss-2.inp -487.31898448595382 OK ( 2.04 sec) sio2-qmmm-gauss-3.inp -488.02714102071297 OK ( 1.07 sec) constr.inp -28.2314151411 OK ( 4.05 sec) C4H10-qmmm-gauss-12.inp -14.20640099562897 OK ( 1.63 sec) constr_hb_mm.inp -30.72831524249982 OK ( 2.78 sec) constr_hb_qm.inp -30.55019251858398 OK ( 2.72 sec) water_3_dist.inp -0.171314409828E+02 OK ( 1.10 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-12-05_12-30-22/tests/QMMM/QS/regtest-3 (144 of 255) done in 41.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-12-05_12-30-22/tests/QS/regtest-sym-2 (160 of 255) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-12-05_12-30-22/tests/QS/regtest-hybrid-3 CH3-hybrid-HSE06-lsd.inp -39.78495160223420 OK ( 6.98 sec) H2O-hybrid-b3lyp_shortcut.inp -76.37338940401858 OK ( 3.17 sec) H2O-hybrid-pbe0_shortcut.inp -76.31995335312673 OK ( 3.02 sec) Li-hybrid-rcam-b3lyp.inp -7.44607732702186 OK ( 8.72 sec) Ne-hybrid-rcam-b3lyp.inp -128.87260245511473 OK ( 2.45 sec) Li-hybrid-MCY3.inp -7.46323602712944 OK ( 11.86 sec) Ne-hybrid-MCY3.inp -128.86159937470089 OK ( 4.09 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-12-05_12-30-22/tests/QS/regtest-hybrid-3 (142 of 255) done in 44.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-12-05_12-30-22/tests/QS/regtest-gapw-3 (161 of 255) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-12-05_12-30-22/tests/ATOM/regtest-2 H.inp -0.499999999830 OK ( 0.28 sec) He_1.inp -1.399307796698 OK ( 0.04 sec) He_2.inp -1.336212351224 OK ( 0.06 sec) He_3.inp -1.416270865184 OK ( 0.03 sec) He_5.inp -1.408879880907 OK ( 0.02 sec) F_1.inp -24.171954774816 OK ( 0.07 sec) F_2.inp -24.171954774816 OK ( 0.09 sec) F_3.inp -24.171954774816 OK ( 0.10 sec) F_4.inp -23.517790822115 OK ( 0.07 sec) F_5.inp -23.437623684262 OK ( 0.04 sec) U.inp -25598.253318868759 OK ( 6.60 sec) Ru.inp -15.9518066199 OK ( 2.41 sec) Ru_basis.inp -15.951806619855 OK ( 0.05 sec) Ru_conf.inp -15.9897774741 OK ( 4.53 sec) atom_1.inp -0.462506882641 OK ( 0.06 sec) atom_2.inp -0.356859139125 OK ( 0.06 sec) atom_3.inp -0.462506882641 OK ( 0.06 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 ( 0.04 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 ( 0.04 sec) slater_0.inp -2.847630187388 OK ( 0.02 sec) slater_1.inp -526.292493965898 OK ( 0.04 sec) slater_2.inp -24.243036046108 OK ( 0.27 sec) slater_3.inp -2.838751324071 OK ( 0.01 sec) slater_4.inp 8.063992740899 OK ( 0.04 sec) slater_5.inp 109583.1142107928 OK ( 0.04 sec) slater_6.inp 3762956.0627791435 OK ( 0.17 sec) slater_7.inp -2.8616551247 OK ( 0.82 sec) slater_8.inp -0.1875976021 OK ( 0.06 sec) slater_9.inp -525.7615443522 OK ( 0.26 sec) slater_10.inp -2.841058209720 OK ( 0.01 sec) Hg.inp -19601.624766751072 OK ( 3.09 sec) C.inp -37.799871796427 OK ( 0.25 sec) C_ADMM.inp -37.758721798836 OK ( 0.22 sec) C_tpss.inp -37.801438870459 OK ( 0.34 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-12-05_12-30-22/tests/ATOM/regtest-2 (146 of 255) done in 33.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-12-05_12-30-22/tests/QS/regtest-sym-5 (162 of 255) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-12-05_12-30-22/tests/QS/regtest-double-hybrid-1 H2O_B2PLYP_GPW.inp -17.155346221427383 OK ( 10.74 sec) H2O_B2PLYP.inp -76.294872753304602 OK ( 5.45 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-12-05_12-30-22/tests/QS/regtest-double-hybrid-1 (151 of 255) done in 18.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-12-05_12-30-22/tests/QS/regtest-ri-laplace-mp2 (163 of 255) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-12-05_12-30-22/tests/QS/regtest-sym-3 c_27_CdPt3.inp - OK ( 0.04 sec) c_27_CdSb.inp - OK ( 0.07 sec) c_27_Cementite.inp - OK ( 0.12 sec) c_27_CNCl.inp - OK ( 0.04 sec) c_27_Co2Si.inp - OK ( 0.13 sec) c_27_CrB.inp - OK ( 0.05 sec) c_27_Cu3Sb.inp - OK ( 0.06 sec) c_27_CuSbS2.inp - OK ( 0.08 sec) c_27_CuTe.inp - OK ( 0.04 sec) c_27_Fe2C.inp - OK ( 0.08 sec) c_27_FeB.inp - OK ( 0.07 sec) c_27_FeS2.inp - OK ( 0.05 sec) c_27_Ga3Pt5.inp - OK ( 0.07 sec) c_27_GeS.inp - OK ( 0.10 sec) c_27_gPu.inp - OK ( 0.03 sec) c_27_HgCl2.inp - OK ( 0.05 sec) c_27_I2.inp - OK ( 0.03 sec) c_27_KCNS.inp - OK ( 0.07 sec) c_27_MgB2C2.inp - OK ( 0.24 sec) c_27_MgB4.inp - OK ( 0.15 sec) c_27_MnP.inp - OK ( 0.05 sec) c_27_MoPt2.inp - OK ( 0.05 sec) c_27_PbCl2.inp - OK ( 0.06 sec) c_27_PtSn4.inp - OK ( 0.06 sec) c_27_ReSi2.inp - OK ( 0.04 sec) c_27_Sb2O3.inp - OK ( 0.09 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 ( 0.05 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 ( 0.03 sec) c_28_CuPt.inp - OK ( 0.03 sec) c_28_Ga4Ni.inp - OK ( 0.09 sec) c_28_NH3.inp - OK ( 0.12 sec) c_28_NiSSb.inp - OK ( 0.07 sec) c_29_Al12W.inp - OK ( 0.07 sec) c_29_aN2.inp - OK ( 0.04 sec) c_29_BC8.inp - OK ( 0.06 sec) c_29_bixbyite.inp - OK ( 0.29 sec) c_29_SC16.inp - OK ( 0.07 sec) c_29_skutterudite.inp - OK ( 0.08 sec) c_2_aPu.inp - OK ( 0.10 sec) c_2_Cf.inp - OK ( 0.03 sec) c_2_P2I4.inp - OK ( 0.03 sec) c_31_aMn.inp - OK ( 0.21 sec) c_31_AsCu3S4.inp - OK ( 0.06 sec) c_31_C3Pu2.inp - OK ( 0.11 sec) c_31_cl16.inp - OK ( 0.05 sec) c_31_Cu5Zn8.inp - OK ( 0.20 sec) c_31_Fe4C.inp - OK ( 0.06 sec) c_31_MgAgAs.inp - OK ( 0.08 sec) c_31_MgSnCu4.inp - OK ( 0.09 sec) c_31_SiF4.inp - OK ( 0.04 sec) c_31_sulvanite.inp - OK ( 0.05 sec) c_31_zincblende.inp - OK ( 0.06 sec) c_32_Ag2O.inp - OK ( 0.07 sec) c_32_aPo.inp - OK ( 0.03 sec) c_32_aReO3.inp - OK ( 0.05 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-12-05_12-30-22/tests/QS/regtest-sym-3 (153 of 255) done in 24.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-12-05_12-30-22/tests/QS/regtest-sym-1 (164 of 255) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-12-05_12-30-22/tests/QS/regtest-mp2-4 H2O_NO_HFX.inp -17.253519557462255 OK ( 12.05 sec) H2O_ADMM_MP2.inp -17.098151921339589 OK ( 15.66 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-12-05_12-30-22/tests/QS/regtest-mp2-4 (152 of 255) done in 29.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-12-05_12-30-22/tests/QS/regtest-rpa-cubic-scaling (165 of 255) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-12-05_12-30-22/tests/QS/regtest-sym-5 c_8_aquartz.inp - OK ( 0.06 sec) c_8_Fe2P.inp - OK ( 0.05 sec) c_8_gSe.inp - OK ( 0.04 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 ( 0.05 sec) c_s24_CrCl3.inp - OK ( 0.08 sec) G_C1.inp - OK ( 0.02 sec) G_C2h.inp - OK ( 0.03 sec) G_C2.inp - OK ( 0.01 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 ( 0.03 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 ( 0.01 sec) G_C6h.inp - OK ( 0.02 sec) G_C6.inp - OK ( 0.02 sec) G_C6v.inp - OK ( 0.01 sec) G_C7h.inp - OK ( 0.02 sec) G_C7.inp - OK ( 0.02 sec) G_C7v.inp - OK ( 0.01 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 ( 0.01 sec) G_Cs.inp - OK ( 0.02 sec) G_D2d.inp - OK ( 0.02 sec) G_D2h.inp - OK ( 0.02 sec) G_D2.inp - OK ( 0.02 sec) G_D3d.inp - OK ( 0.01 sec) G_D3h.inp - OK ( 0.01 sec) G_D3.inp - OK ( 0.01 sec) G_D4d.inp - OK ( 0.01 sec) G_D4h.inp - OK ( 0.02 sec) G_D4.inp - OK ( 0.01 sec) G_D5d.inp - OK ( 0.02 sec) G_D5h.inp - OK ( 0.01 sec) G_D5.inp - OK ( 0.02 sec) G_D6d.inp - OK ( 0.02 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 ( 0.01 sec) G_D7.inp - OK ( 0.01 sec) G_D8d.inp - OK ( 0.02 sec) G_D8h.inp - OK ( 0.01 sec) G_D8.inp - OK ( 0.03 sec) G_Dinfh.inp - OK ( 0.03 sec) G_Ih.inp - OK ( 0.02 sec) G_I.inp - OK ( 0.07 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 ( 0.02 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 ( 0.02 sec) G_T.inp - OK ( 0.02 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-12-05_12-30-22/tests/QS/regtest-sym-5 (162 of 255) done in 21.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-12-05_12-30-22/tests/QS/regtest-cdft-4-3 (166 of 255) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-12-05_12-30-22/tests/QS/regtest-sym-2 c_17_PtS.inp - OK ( 0.05 sec) c_17_rutile.inp - OK ( 0.08 sec) c_17_sCrFe.inp - OK ( 0.22 sec) c_17_SeTl.inp - OK ( 0.06 sec) c_17_Si2U3.inp - OK ( 0.06 sec) c_17_SiU3.inp - OK ( 0.05 sec) c_17_TCC.inp - OK ( 0.07 sec) c_17_ThH2.inp - OK ( 0.05 sec) c_17_V4Zn5.inp - OK ( 0.09 sec) c_17_zircon.inp - OK ( 0.12 sec) c_1_AsKSe2.inp - OK ( 0.04 sec) c_1_FeS2.inp - OK ( 0.06 sec) c_21_bainite.inp - OK ( 0.07 sec) c_21_bquartz.inp - OK ( 0.06 sec) c_21_CrSi2.inp - OK ( 0.05 sec) c_21_Mg2Ni.inp - OK ( 0.09 sec) c_22_Al5C3N.inp - OK ( 0.11 sec) c_22_bgraphite.inp - OK ( 0.04 sec) c_22_BN.inp - OK ( 0.03 sec) c_22_moissanite4.inp - OK ( 0.07 sec) c_22_moissanite6.inp - OK ( 0.12 sec) c_22_wurzite.inp - OK ( 0.04 sec) c_23_calcite.inp - OK ( 0.06 sec) c_23_Fe2P.inp - OK ( 0.06 sec) c_23_KAgCN2.inp - OK ( 0.12 sec) c_24_aLa.inp - OK ( 0.04 sec) c_24_AlB4Mg.inp - OK ( 0.05 sec) c_24_AlCCr2.inp - OK ( 0.07 sec) c_24_AlN3Ti4.inp - OK ( 0.13 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 ( 0.05 sec) c_24_CMo.inp - OK ( 0.11 sec) c_24_CoSn.inp - OK ( 0.04 sec) c_24_Ctb.inp - OK ( 0.07 sec) c_24_Cu2Te.inp - OK ( 0.03 sec) c_24_CuS.inp - OK ( 0.07 sec) c_24_graphite.inp - OK ( 0.07 sec) c_24_hcpA3.inp - OK ( 0.04 sec) c_24_idealo.inp - OK ( 0.04 sec) c_24_InNi2.inp - OK ( 0.07 sec) c_24_lavesC14.inp - OK ( 0.08 sec) c_24_lavesC36.inp - OK ( 0.15 sec) c_24_Li3N.inp - OK ( 0.04 sec) c_24_LiBC.inp - OK ( 0.08 sec) c_24_londsalite.inp - OK ( 0.07 sec) c_24_MoS2.inp - OK ( 0.06 sec) c_24_Na3As.inp - OK ( 0.05 sec) c_24_Ni3Sn.inp - OK ( 0.10 sec) c_24_NiAs.inp - OK ( 0.05 sec) c_24_sHex.inp - OK ( 0.03 sec) c_24_tridymite.inp - OK ( 0.09 sec) c_24_W2B5.inp - OK ( 0.13 sec) c_25_AgAuSe.inp - OK ( 0.06 sec) c_25_AlPS4.inp - OK ( 0.04 sec) c_25_BaS3.inp - OK ( 0.06 sec) c_27_aIrV.inp - OK ( 0.04 sec) c_27_aNp.inp - OK ( 0.05 sec) c_27_aS.inp - OK ( 0.12 sec) c_27_aU.inp - OK ( 0.03 sec) c_27_bP.inp - OK ( 0.03 sec) c_27_C3Cr7.inp - OK ( 0.30 sec) c_27_CaCl2.inp - OK ( 0.04 sec) c_27_CaTiO3.inp - OK ( 0.12 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-12-05_12-30-22/tests/QS/regtest-sym-2 (160 of 255) done in 24.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-12-05_12-30-22/tests/Fist/regtest-1-2 (167 of 255) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-12-05_12-30-22/tests/QS/regtest-sym-4 c_32_austerite.inp - OK ( 0.29 sec) c_32_B6Cu.inp - OK ( 0.08 sec) c_32_BaHg11.inp - OK ( 0.16 sec) c_32_bcc.inp - OK ( 0.06 sec) c_32_bcristobalite.inp - OK ( 0.20 sec) c_32_Ca33Ge.inp - OK ( 0.18 sec) c_32_Ca7Ge.inp - OK ( 0.31 sec) c_32_causterite.inp - OK ( 0.19 sec) c_32_cferrite.inp - OK ( 0.70 sec) c_32_Cr23C6.inp - OK ( 0.53 sec) c_32_Cr3Si.inp - OK ( 0.08 sec) c_32_CsCl.inp - OK ( 0.05 sec) c_32_Cu2Mg.inp - OK ( 0.19 sec) c_32_Cu3Au.inp - OK ( 0.07 sec) c_32_diamond.inp - OK ( 0.13 sec) c_32_F3W3C.inp - OK ( 0.33 sec) c_32_fcc.inp - OK ( 0.13 sec) c_32_ferrite.inp - OK ( 0.15 sec) c_32_fluorite.inp - OK ( 0.22 sec) c_32_Ga4Ni3.inp - OK ( 0.37 sec) c_32_hausterite.inp - OK ( 0.18 sec) c_32_Heusler.inp - OK ( 0.34 sec) c_32_hferrite16.inp - OK ( 0.15 sec) c_32_hferrite54.inp - OK ( 0.20 sec) c_32_La2O3.inp - OK ( 0.10 sec) c_32_NaCl.inp - OK ( 0.25 sec) c_32_NbO.inp - OK ( 0.06 sec) c_32_NiTi2.inp - OK ( 0.31 sec) c_32_Pt3O4.inp - OK ( 0.09 sec) c_32_Sb2Tl7.inp - OK ( 0.16 sec) c_32_Si34.inp - OK ( 0.29 sec) c_32_Si46.inp - OK ( 0.26 sec) c_32_spinel.inp - OK ( 0.28 sec) c_32_UB12.inp - OK ( 0.18 sec) c_3_Te.inp - OK ( 0.02 sec) c_4_PbZrO3.inp - OK ( 0.03 sec) c_5_AgAuTe4.inp - OK ( 0.04 sec) c_5_AlCl3.inp - OK ( 0.04 sec) c_5_AsCu3S4.inp - OK ( 0.07 sec) c_5_aSe.inp - OK ( 0.19 sec) c_5_AsGa.inp - OK ( 0.05 sec) c_5_AsK3S4.inp - OK ( 0.11 sec) c_5_Au5Mn2.inp - OK ( 0.04 sec) c_5_AuTe2.inp - OK ( 0.07 sec) c_5_B2Pd5.inp - OK ( 0.08 sec) c_5_bSe.inp - OK ( 0.10 sec) c_5_CdTe.inp - OK ( 0.03 sec) c_5_CeNiC2.inp - OK ( 0.04 sec) c_5_CuO.inp - OK ( 0.05 sec) c_5_FeCaSi2O6.inp - OK ( 0.14 sec) c_5_GeS2.inp - OK ( 0.07 sec) c_5_HgBr2.inp - OK ( 0.03 sec) c_5_KClO3.inp - OK ( 0.04 sec) c_5_NiTi.inp - OK ( 0.04 sec) c_5_O2.inp - OK ( 0.03 sec) c_5_P84.inp - OK ( 0.49 sec) c_5_PdSn2.inp - OK ( 0.05 sec) c_5_Pu.inp - OK ( 0.07 sec) c_5_ZrO2.inp - OK ( 0.07 sec) c_7_AgZn.inp - OK ( 0.05 sec) c_7_BiI3.inp - OK ( 0.03 sec) c_7_cubane.inp - OK ( 0.08 sec) c_7_FeTiO3.inp - OK ( 0.07 sec) c_7_PdAl.inp - OK ( 0.15 sec) c_8_AlF3.inp - OK ( 0.06 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-12-05_12-30-22/tests/QS/regtest-sym-4 (159 of 255) done in 28.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-12-05_12-30-22/tests/Fist/regtest-1-3 (168 of 255) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-12-05_12-30-22/tests/Fist/regtest-5-vib wat_freq.inp 1736.710173 OK ( 0.14 sec) wat_freq_norot.inp 1736.710173 OK ( 0.14 sec) wat_freq_freeze.inp -37.593284 OK ( 0.10 sec) wat_mode_sel.inp - OK ( 0.09 sec) wat_mode_sel_range.inp - OK ( 0.09 sec) wat_md_vib_init.inp 165.643771 OK ( 0.07 sec) ethene-vib-mode-sel-int.inp 0.005710 OK ( 0.44 sec) N3dye_geoopt.inp 0.5616272352 OK ( 16.58 sec) N3dye_vib_bfgs.inp 1503.827808 OK ( 3.88 sec) N3dye_vib_bfgs2.inp 1721.151831 OK ( 1.48 sec) N3dye_vib_inv_atoms.inp 1434.154489 OK ( 1.52 sec) N3dye_vib_restart_vec3.inp 1720.504985 OK ( 1.37 sec) N3dye_vib_restart_vec2.inp 1434.156631 OK ( 0.34 sec) N3dye_vib_restart_vec.inp 1720.504999 OK ( 1.41 sec) N3dye_vib_restart_vec4.inp 1720.506967 OK ( 0.34 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-12-05_12-30-22/tests/Fist/regtest-5-vib (156 of 255) done in 33.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-12-05_12-30-22/tests/QS/regtest-rtp-2 (169 of 255) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-12-05_12-30-22/tests/QS/regtest-gpw-6-4 c8_kerker_gapw.inp -42.05131513664175 OK ( 2.09 sec) c8_broy.inp -43.77621008751509 OK ( 2.56 sec) c8_broy_gop.inp -44.22132785400975 OK ( 5.10 sec) c8_broy_gapw.inp -41.31719460954758 OK ( 3.79 sec) c8_broy_gapw_gop.inp -41.82739236901016 OK ( 8.10 sec) Ne_nlcc_md.inp -70.15254024270497 OK ( 5.29 sec) c8_broy_elpa.inp -43.77621008751309 OK ( 2.52 sec) Ne_GAPW_nlcc_md.inp -70.17028025545497 OK ( 4.54 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-12-05_12-30-22/tests/QS/regtest-gpw-6-4 (154 of 255) done in 38.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-12-05_12-30-22/tests/QS/regtest-gpw-6-3 (170 of 255) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-12-05_12-30-22/tests/QS/regtest-admm-3 CH4-BP-NONE_OT_OFF.inp -8.07712136198522 OK ( 5.91 sec) CH4-BP-CAUCHY_SUBSPACE.inp -8.07859057522827 OK ( 4.96 sec) CH4-BP-CAUCHY_SUBSPACE_OT_OFF.inp -8.07921185105880 OK ( 5.71 sec) CH4-BP-CAUCHY.inp -8.07859057522827 OK ( 4.74 sec) CH4-BP-CAUCHY_OT_OFF.inp -8.07921185105880 OK ( 5.08 sec) H2+-BLOCKED-PURIFY-OFF.inp -0.45795647554868 OK ( 6.06 sec) H2+-BLOCKED-PURIFY-FULL.inp -0.49529003716444 OK ( 5.84 sec) admm_dbcsr_thread_dist.inp -217.92581915043291 OK ( 12.53 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-12-05_12-30-22/tests/QS/regtest-admm-3 (149 of 255) done in 54.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-12-05_12-30-22/tests/Fist/regtest-15 (171 of 255) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-12-05_12-30-22/tests/QS/regtest-gapw-3 CO.inp -113.27555193628868 OK ( 3.28 sec) CO_xastpxhh.inp -103.60211898341169 OK ( 8.12 sec) CO_xastpval.inp -113.27555193676109 OK ( 0.67 sec) CO_xastpxhh_loclist.inp -89.94440214385970 OK ( 1.36 sec) CO_xes_core1homo0.inp -112.77416154443731 OK ( 4.28 sec) CO_xes_core0.5.inp -103.51266887220280 OK ( 8.15 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-12-05_12-30-22/tests/QS/regtest-gapw-3 (161 of 255) done in 28.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-12-05_12-30-22/tests/QS/regtest-hybrid-2 (172 of 255) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-12-05_12-30-22/tests/QS/regtest-sym-1 c_10_aB.inp - OK ( 0.10 sec) c_10_Al3Ni2.inp - OK ( 0.04 sec) c_10_aSm.inp - OK ( 0.03 sec) c_10_BaPtSb.inp - OK ( 0.03 sec) c_10_bB.inp - OK ( 1.16 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 ( 0.09 sec) c_10_H3Ho.inp - OK ( 0.19 sec) c_10_hgraphite.inp - OK ( 0.05 sec) c_10_LiNbO3.inp - OK ( 0.07 sec) c_10_Mo2B5.inp - OK ( 0.10 sec) c_10_omega.inp - OK ( 0.03 sec) c_10_WC.inp - OK ( 0.03 sec) c_12_Al2CdS4.inp - OK ( 0.05 sec) c_12_BPO4.inp - OK ( 0.06 sec) c_13_MoNi4.inp - OK ( 0.05 sec) c_13_PdS.inp - OK ( 0.08 sec) c_13_Te4Ti5.inp - OK ( 0.05 sec) c_14_cristaobalite.inp - OK ( 0.06 sec) c_14_keatite.inp - OK ( 0.19 sec) c_14_ST12.inp - OK ( 0.07 sec) c_15_BaS3.inp - OK ( 0.03 sec) c_15_chalcopyrite.inp - OK ( 0.05 sec) c_15_PZT.inp - OK ( 0.04 sec) c_15_stannite.inp - OK ( 0.05 sec) c_17_Al2Cu.inp - OK ( 0.05 sec) c_17_Al3Ti.inp - OK ( 0.06 sec) c_17_Al3Zr.inp - OK ( 0.08 sec) c_17_Al4Ba.inp - OK ( 0.04 sec) c_17_anatase.inp - OK ( 0.06 sec) c_17_aPa.inp - OK ( 0.04 sec) c_17_AsCuSiZr.inp - OK ( 0.05 sec) c_17_AuCu.inp - OK ( 0.03 sec) c_17_B50.inp - OK ( 0.54 sec) c_17_bBeO.inp - OK ( 0.09 sec) c_17_BCT5Si.inp - OK ( 0.04 sec) c_17_bNp.inp - OK ( 0.04 sec) c_17_bSn.inp - OK ( 0.04 sec) c_17_bU.inp - OK ( 0.14 sec) c_17_Cu2Sb.inp - OK ( 0.06 sec) c_17_CuTi3.inp - OK ( 0.04 sec) c_17_Ga2Hf.inp - OK ( 0.08 sec) c_17_gCuTi.inp - OK ( 0.06 sec) c_17_HoCoGa5.inp - OK ( 0.04 sec) c_17_In2S3.inp - OK ( 0.15 sec) c_17_In.inp - OK ( 0.03 sec) c_17_Ir3Si.inp - OK ( 0.07 sec) c_17_Mn12Th.inp - OK ( 0.10 sec) c_17_Mn3O4.inp - OK ( 0.11 sec) c_17_MoB.inp - OK ( 0.07 sec) c_17_MoSi2.inp - OK ( 0.04 sec) c_17_N2.inp - OK ( 0.05 sec) c_17_NbNi8.inp - OK ( 0.07 sec) c_17_NbP.inp - OK ( 0.04 sec) c_17_PbO.inp - OK ( 0.03 sec) c_17_PPr4.inp - OK ( 0.21 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-12-05_12-30-22/tests/QS/regtest-sym-1 (164 of 255) done in 23.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-12-05_12-30-22/tests/QS/regtest-dm-ls-scf-2 (173 of 255) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-12-05_12-30-22/tests/QS/regtest-hfx-stress ch3-admm.inp -7.17220679327E+00 OK ( 14.04 sec) ch3.inp 2.83902801588E+01 OK ( 6.55 sec) ch4-admm.inp -7.10694496337E+00 OK ( 11.95 sec) h2o.inp 1.26297506958E+01 OK ( 4.34 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-12-05_12-30-22/tests/QS/regtest-hfx-stress (157 of 255) done in 39.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-12-05_12-30-22/tests/QS/regtest-cdft-4-2 (174 of 255) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-12-05_12-30-22/tests/QS/regtest-lrigpw H2He_tz2p_lri.inp -3.85505731283321 OK ( 10.39 sec) H2_tz2p_lri_diag.inp -1.05776908391711 OK ( 3.76 sec) H2_tz2p_lri_ot.inp -1.10263848158492 OK ( 3.44 sec) O2_opt_lribas.inp 0.0001055025 OK ( 4.46 sec) O2_opt_lribas_contract.inp 0.0107132670 OK ( 4.14 sec) O2_debug_ints.inp - OK ( 4.05 sec) H2O_lri_stress.inp -17.14960221355576 OK ( 2.69 sec) H2O_lri_inv_autoselect.inp -17.14529622380759 OK ( 1.43 sec) H2O_lri_shg.inp -10.25090613732705 OK ( 1.83 sec) H2O_lri_molopt.inp -17.16069004622353 OK ( 12.94 sec) H2O_lri_ppl.inp 0.00096169 OK ( 11.06 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-12-05_12-30-22/tests/QS/regtest-lrigpw (147 of 255) done in 64.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-12-05_12-30-22/tests/DFTB/regtest-nonscc (175 of 255) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-12-05_12-30-22/tests/QS/regtest-ri-laplace-mp2 RI_laplace_MP2_H2O.inp -17.005053920483181 OK ( 9.55 sec) RI_laplace_MP2_CH3.inp -7.261764758835330 OK ( 10.86 sec) RI_laplace_MP2_CH3_svd.inp -7.261748732493825 OK ( 10.87 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-12-05_12-30-22/tests/QS/regtest-ri-laplace-mp2 (163 of 255) done in 34.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-12-05_12-30-22/tests/Fist/regtest-2 (176 of 255) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-12-05_12-30-22/tests/LIBTEST test_01.inp - OK ( 6.08 sec) test_02.inp - OK ( 1.65 sec) test_pw.inp - OK ( 0.17 sec) test_pw_02.inp - OK ( 0.01 sec) test_pw_03.inp - OK ( 0.01 sec) test_pw_04.inp - OK ( 12.77 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 ( 0.29 sec) dbcsr_types.inp - OK ( 0.30 sec) dbcsr_blocks_01.inp 20978908949.261906 OK ( 0.47 sec) dbcsr_blocks_02.inp 21229174127.238159 OK ( 0.39 sec) dbcsr_blocks_03.inp 21561533688.640675 OK ( 0.31 sec) dbcsr_blocks_04.inp 21304439095.777740 OK ( 0.35 sec) dbcsr_blocks_05.inp 21455488291.450737 OK ( 0.31 sec) dbcsr_types_01.inp 272584373.29241335 OK ( 0.21 sec) dbcsr_types_02.inp 272584373.29241335 OK ( 0.23 sec) dbcsr_types_03.inp 272584373.29241335 OK ( 0.21 sec) dbcsr_types_04.inp 272584373.29241335 OK ( 0.19 sec) dbcsr_types_05.inp 272584373.29241335 OK ( 0.20 sec) dbcsr_io_1.inp - OK ( 0.10 sec) dbcsr_order_N.inp 1910924.8949438259 OK ( 4.81 sec) test_eri_mme_accuracy.inp - OK ( 1.20 sec) test_eri_mme_accuracy_longrange.inp - OK ( 1.45 sec) test_eri_mme_accuracy_yukawa.inp - OK ( 1.25 sec) test_eri_mme_performance.inp - OK ( 2.83 sec) test_minimax.inp - OK ( 0.85 sec) test_shg_integrals_01.inp - OK ( 1.77 sec) test_shg_integrals_02.inp - OK ( 0.71 sec) grid_ref_backend_ortho.inp -21.04944231395037 OK ( 0.75 sec) grid_validate_ortho.inp -21.04944231395037 OK ( 0.87 sec) grid_ref_backend_nonortho.inp -18.04976254477304 OK ( 0.41 sec) grid_validate_nonortho.inp -18.04976254476881 OK ( 0.57 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-12-05_12-30-22/tests/LIBTEST (155 of 255) done in 54.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-12-05_12-30-22/tests/SE/regtest-4 (177 of 255) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-12-05_12-30-22/tests/QS/regtest-lrigpw-2 2H2O_dpa_1.inp -34.38600298609541 OK ( 11.83 sec) 2H2O_dpa_2.inp -34.38595411242432 OK ( 12.02 sec) 2H2O_dpa_3.inp -34.38555801511048 OK ( 12.97 sec) 2H2O_dpa_4.inp -34.32111671478604 OK ( 9.83 sec) 2H2O_dpa_5.inp -34.38555801412097 OK ( 17.20 sec) 2H2O_dpa_6.inp -34.32111665661787 OK ( 14.53 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-12-05_12-30-22/tests/QS/regtest-lrigpw-2 (148 of 255) done in 81.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-12-05_12-30-22/tests/QS/regtest-nmr-5 (178 of 255) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-12-05_12-30-22/tests/QS/regtest-cdft-4-3 HeH-noconstraint.inp -3.01067446615106 OK ( 1.81 sec) HeH-cdft-newton-fd1.inp -2.432124886689703 OK ( 6.85 sec) HeH-cdft-md-newton-1-1.inp -2.438122049522689 OK ( 4.00 sec) HeH-cdft-md-broyden-5-1.inp -2.438121661477086 OK ( 4.84 sec) HeH-cdft-md-broyden-5-5.inp -2.438121661477972 OK ( 5.04 sec) HeH-mixed-cdft-md-newton-1-1.inp -2.435138966302540 OK ( 5.14 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-12-05_12-30-22/tests/QS/regtest-cdft-4-3 (166 of 255) done in 31.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-12-05_12-30-22/tests/QMMM/QS/regtest-shell-pol (179 of 255) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-12-05_12-30-22/tests/QS/regtest-admm-1 CH3-BP-MO_DIAG.inp -7.36936246287980 OK ( 7.33 sec) CH3-BP-MO_NO_DIAG.inp -7.36936246287980 OK ( 7.37 sec) CH3-BP-NONE.inp -7.36784986947981 OK ( 7.62 sec) CH3-BP-NONE_OT_OFF.inp -7.39804794172736 OK ( 8.45 sec) CH3-BP-NO_CORR_GPW.inp -7.40339636702651 OK ( 6.79 sec) CH3-BP-NO_CORR_GAPW.inp -38.83705343349279 OK ( 9.11 sec) H2O-admm-emd.inp -0.167643118101E+02 OK ( 7.17 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-12-05_12-30-22/tests/QS/regtest-admm-1 (158 of 255) done in 57.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-12-05_12-30-22/tests/QS/regtest-stress (180 of 255) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-12-05_12-30-22/tests/QS/regtest-rtp-2 H2-emd_CN.inp -0.902239685594E+00 OK ( 1.11 sec) H2-emd_EM.inp -0.902240019370E+00 OK ( 1.83 sec) H2-emd_ETRS_PADE.inp -0.902240019418E+00 OK ( 1.29 sec) H2-rtp_CN.inp -0.90223968344467 OK ( 1.14 sec) H2-rtp_ETRS_PADE.inp -0.90223968349592 OK ( 1.08 sec) H2-emd_restart.inp -0.902240019418E+00 OK ( 1.27 sec) H2-emd_restart-1.inp -0.902241027707E+00 OK ( 0.61 sec) H2-rtp_restart.inp -0.90223968349592 OK ( 1.03 sec) H2-rtp_restart-1.inp -0.90223968361438 OK ( 0.53 sec) H2-rtp-efield.inp -0.82968796540246 OK ( 1.68 sec) H2-emd-efield.inp -0.894866854824E+00 OK ( 2.46 sec) H2-emd-efield-ramp.inp -0.886674608727E+00 OK ( 2.46 sec) H2-emd-efield-custom.inp -0.902238072012E+00 OK ( 2.08 sec) H2-rtp_ETRS_ARNOLDI.inp -0.90223968349551 OK ( 1.11 sec) H2-emd_ETRS_ARNOLDI.inp -17.08542701468681 OK ( 3.84 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-12-05_12-30-22/tests/QS/regtest-rtp-2 (169 of 255) done in 29.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-12-05_12-30-22/tests/QS/regtest-hirshfeld (181 of 255) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-12-05_12-30-22/tests/Fist/regtest-1-2 water_3.inp 0.247694666375E-02 OK ( 1.25 sec) water_3_g3x3.inp -0.146091283588E-03 OK ( 1.23 sec) water_3_dist.inp -0.146090953012E-03 OK ( 1.19 sec) water32_hbonds_2.inp -0.110790662421E+01 OK ( 0.23 sec) water_hbonds_dist.inp 0.757996144598E-04 OK ( 1.24 sec) ethene.inp 0.300193181240E-02 OK ( 0.33 sec) butane.inp 0.465913117368E-01 OK ( 1.13 sec) deca_ala.inp -0.103615090453E+01 OK ( 2.06 sec) deca_ala2.inp -0.103614456435E+01 OK ( 0.28 sec) deca_ala2_xyz.inp -0.101138910187E+01 OK ( 0.44 sec) deca_ala2_xyz_pdb.inp -0.102638371880E+01 OK ( 0.32 sec) deca_ala3.inp -0.103615090453E+01 OK ( 0.22 sec) deca_ala_reftraj.inp -0.103615090453E+01 OK ( 0.35 sec) deca_ala4.inp -0.104188113936E+01 OK ( 0.32 sec) deca_ala_reftraj2.inp -0.104188113933E+01 OK ( 0.25 sec) deca_ala_reftraj3.inp -0.104151553855E+01 OK ( 0.11 sec) deca_ala5.inp -0.962646116367E+00 OK ( 0.27 sec) h2po4.inp -0.793833783008E+01 OK ( 0.70 sec) multi_psf.inp -0.379512460146E+01 OK ( 2.03 sec) multi_frag.inp -0.417322869047E+01 OK ( 4.59 sec) multi_frag_check.inp -0.417322869047E+01 OK ( 3.71 sec) deca_ala_intern.inp 0.152799142866E+00 OK ( 0.13 sec) water_intern.inp 0.326709021725E-02 OK ( 0.07 sec) argon_msst.inp 0.400621469679E+03 OK ( 0.14 sec) argon_msst_damped.inp 0.393987889378E+03 OK ( 0.17 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-2020-12-05_12-30-22/tests/Fist/regtest-1-2 (167 of 255) done in 31.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-12-05_12-30-22/tests/QMMM/QS/regtest-image (182 of 255) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-12-05_12-30-22/tests/QS/regtest-dm-ls-scf-2 H2O-32-dftb-ls-4.inp -65.156509160977805 OK ( 0.42 sec) ace_ala_nme_pm6_01.inp -67.527159993648183 OK ( 1.67 sec) ace_ala_nme_pm6_02.inp -67.527159993648411 OK ( 1.66 sec) ace_ala_nme_pm6_03.inp -67.527159993648183 OK ( 1.69 sec) ace_ala_nme_pm6_04.inp -67.527160019355279 OK ( 0.91 sec) ace_ala_nme_pm6_05.inp -67.527160019355051 OK ( 1.02 sec) ace_ala_nme_pm6_06.inp -67.527160019355051 OK ( 1.01 sec) ace_ala_nme_pm6_07.inp -67.527158385496932 OK ( 1.62 sec) ace_ala_nme_pm6_08.inp -67.527158523914295 OK ( 1.64 sec) ace_ala_nme_pm6_09.inp -67.527158487903534 OK ( 1.69 sec) ace_ala_nme_pm6_10.inp -67.527164560790197 OK ( 0.97 sec) ace_ala_nme_pm6_11.inp -67.527164410444811 OK ( 1.04 sec) ace_ala_nme_pm6_12.inp -67.527164857033085 OK ( 1.03 sec) H2O-32-dftb-trs4.inp -32.574186126112373 OK ( 0.31 sec) H2O-32-dftb-ls-5.inp -65.156508922082040 OK ( 0.51 sec) H2O-32-dftb-ls-6.inp -65.156509160977777 OK ( 0.43 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-12-05_12-30-22/tests/QS/regtest-dm-ls-scf-2 (173 of 255) done in 23.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-12-05_12-30-22/tests/NEB/regtest-4 (183 of 255) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-12-05_12-30-22/tests/Fist/regtest-1-3 TNF2.inp -0.0277253995 OK ( 0.39 sec) TNF2_OPLS.inp -0.0322667243 OK ( 0.58 sec) H+.inp 0.016349647995117 OK ( 0.55 sec) ef.inp 0.000237442973528 OK ( 0.03 sec) h2o-32-g3x3-mult.inp -0.610881161775E+00 OK ( 0.32 sec) 1atom_multipole.inp 0.000000342644949 OK ( 0.08 sec) multipole_charge.inp -15.287642442896619 OK ( 0.07 sec) multipole_charge_check.inp -15.287641646632460 OK ( 0.05 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 ( 2.08 sec) multipole_ch_dip.dbg_f.inp -1.244734914782993 OK ( 1.46 sec) multipole_ch_dip.dbg_f_real.inp -1.244734653855536 OK ( 2.39 sec) multipole_ch_dip.dbg_f_rec.inp -1.245929487717447 OK ( 2.93 sec) multipole_ch_dip_qu.dbg_f.inp -0.425959838400946 OK ( 0.85 sec) multipole_ch_qu.dbg_f.inp -1.023163612537030 OK ( 1.01 sec) multipole_ch_qu.dbg_f_real.inp -1.023163702783034 OK ( 5.28 sec) multipole_ch_qu.dbg_f_rec.inp -1.084720514105300 OK ( 4.08 sec) multipole_charge.dbg_f.inp -0.448601140084368 OK ( 0.25 sec) multipole_charge.dbg_f_real.inp -0.445548301020534 OK ( 1.69 sec) multipole_charge.dbg_f_rec.inp -0.448621623307338 OK ( 0.21 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-12-05_12-30-22/tests/Fist/regtest-1-3 (168 of 255) done in 33.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-12-05_12-30-22/tests/QS/regtest-meta (184 of 255) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-12-05_12-30-22/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-2020-12-05_12-30-22/tests/QS/regtest-gw-cubic (150 of 255) done in 75.00 sec >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-12-05_12-30-22/tests/QS/regtest-cdft-4-2 HeH-noconstraint.inp -3.01067446615106 OK ( 1.83 sec) HeH-cdft-newton-fd1backward.inp -2.80098998836784 OK ( 1.47 sec) HeH-cdft-newton-fd2.inp -2.71319338790910 OK ( 2.05 sec) HeH-cdft-newton-fd1central.inp -2.76357286599449 OK ( 2.18 sec) HeH-cdft-newton-ls-fd2backward.inp -2.44852493328057 OK ( 5.61 sec) HeH-cdft-newton-fd1backward-restjacobian.inp -2.80098856516550 OK ( 1.38 sec) HeH-cdft-newton-contls-fd2backward.inp -2.43211811929176 OK ( 7.24 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-12-05_12-30-22/tests/QS/regtest-cdft-4-2 (174 of 255) done in 24.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-12-05_12-30-22/tests/QS/regtest-mp2-2 (185 of 255) Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-12-05_12-30-22/tests/QS/regtest-ot-refine-2 (186 of 255) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-12-05_12-30-22/tests/DFTB/regtest-nonscc ch2o-1.inp -5.82072731467941 OK ( 0.16 sec) ch2o-2.inp -5.82159061359820 OK ( 0.13 sec) ch2o-3.inp -5.81373413468792 OK ( 0.13 sec) ch2o-r.inp -5.81373413468792 OK ( 0.11 sec) h2-1.inp -0.70875565358819 OK ( 0.02 sec) h2-2.inp -0.70875565358819 OK ( 0.03 sec) h2-3.inp -0.70875565358819 OK ( 0.02 sec) h2-4.inp -0.71042952969308 OK ( 0.08 sec) h2o-32_1.inp -131.08636939008764 OK ( 0.54 sec) h2o-32_2.inp -131.07999691054357 OK ( 0.52 sec) h2o-32_3.inp -131.07520911566397 OK ( 0.49 sec) h2o-32_4.inp -131.07520911521175 OK ( 2.51 sec) MoS.inp -2.99616182900092 OK ( 0.47 sec) n2.inp -4.86560729572791 OK ( 0.75 sec) s2.inp -4.83731808711857 OK ( 0.14 sec) ch2o_atprop.inp -5.81281420275335 OK ( 0.10 sec) MoS_atprop.inp -2.99616182900092 OK ( 0.41 sec) h2o-32_atprop.inp -131.08636939008764 OK ( 0.63 sec) co2_1.inp -8.55586246566686 OK ( 0.05 sec) co2_2.inp -8.55586246566685 OK ( 0.05 sec) co2_3.inp -8.55586246566685 OK ( 0.05 sec) si_kp1.inp -10.06358203475393 OK ( 0.79 sec) si_kp2.inp - OK ( 8.83 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-12-05_12-30-22/tests/DFTB/regtest-nonscc (175 of 255) done in 25.00 sec >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-12-05_12-30-22/tests/QS/regtest-gpw-6-3 si8_lsd_broy_wc_rst.inp 2111.2137082371 OK ( 6.11 sec) si8_lsd_broy_wc_list.inp 992.1693045083 OK ( 6.02 sec) si8_lsd_broy_wc_list_rst.inp 991.9475823139 OK ( 6.08 sec) si8_lsd_broy_fm0.2.inp -0.049499 OK ( 5.98 sec) c8_kerker.inp -44.11857062837737 OK ( 1.37 sec) c8_pmix.inp -43.56688833744246 OK ( 1.45 sec) c8_pmix_gapw.inp -41.11266625407771 OK ( 2.02 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-12-05_12-30-22/tests/QS/regtest-gpw-6-3 (170 of 255) done in 32.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-12-05_12-30-22/tests/QS/regtest-gpw-2-1 (187 of 255) Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-12-05_12-30-22/tests/QS/regtest-dft-vdw-corr-1 (188 of 255) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-12-05_12-30-22/tests/QS/regtest-hybrid-2 H2O-hybrid-b3lyp-g03.inp -76.41035426581151 OK ( 3.05 sec) CH3-hybrid-b3lyp-lsd-g03.inp -39.83352464728357 OK ( 4.30 sec) CH3-hybrid-handh-lsd.inp -39.50416074421425 OK ( 3.66 sec) CH3-hybrid-handhlyp-lsd.inp -39.82374963535621 OK ( 3.96 sec) CH3-hybrid-pbe0-lsd.inp -39.78004291303269 OK ( 4.20 sec) NE-hybrid-HSE03-lda.inp -128.91384797314004 OK ( 4.17 sec) NE-hybrid-HSE06-lda.inp -128.80112152310471 OK ( 3.67 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-12-05_12-30-22/tests/QS/regtest-hybrid-2 (172 of 255) done in 30.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-12-05_12-30-22/tests/QMMM/DFTB/regtest (189 of 255) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-12-05_12-30-22/tests/Fist/regtest-2 H2O-32_ewald.inp -0.611543935804E+00 OK ( 0.35 sec) H2O-32_PME.inp -0.611544181350E+00 OK ( 0.38 sec) H2O-32_SPME.inp -0.611545021294E+00 OK ( 0.30 sec) H2O-32_SPME_avg2.inp -0.605273198468E+00 OK ( 0.10 sec) H2O-32_SPME_res_1.inp -0.600749554011E+00 OK ( 0.11 sec) H2O-32_SPME_res_2.inp -0.589934803324E+00 OK ( 0.12 sec) H2O-32_SPME_res_3.inp -0.595881653299E+00 OK ( 0.13 sec) H2O-32_SPME_res_4.inp -0.608953026888E+00 OK ( 0.10 sec) H2O-32_NPT.inp -0.614523994245E+00 OK ( 0.33 sec) H2O-32_NPT_res_1.inp -0.597314905695E+00 OK ( 0.13 sec) H2O-32_NPT_res_2.inp -0.588376552563E+00 OK ( 0.47 sec) H2O-32_NPT_res_3.inp -0.601709162862E+00 OK ( 0.12 sec) H2O-32_NPT_res_4.inp -0.617383381810E+00 OK ( 0.11 sec) H2O-32_NPT_res_5.inp -0.614523994245E+00 OK ( 0.30 sec) water_IPBV.inp -0.774426618721E+01 OK ( 0.83 sec) water_IPBV_flex.inp -0.642809999464E+01 OK ( 0.71 sec) sod.inp 0.119421504330E+02 OK ( 0.21 sec) sod2.inp 0.119421504330E+02 OK ( 0.22 sec) H2O-32_SPME_fixed.inp -0.624623885392E+00 OK ( 1.22 sec) H2O-32_SPME_fixed_mol.inp -0.629346529701E+00 OK ( 1.14 sec) nacl_wat.inp -0.911029622425E+01 OK ( 2.52 sec) H2O-ST_debug.inp 0.000001982749 OK ( 4.08 sec) H2O-32_SPME_fixed_clv.inp -0.802202744326E-04 OK ( 0.25 sec) H2O-32_SPME_fixed_cross_clv.inp -0.452324222648E-02 OK ( 0.31 sec) H2O_cs_intra_debug.inp 0.00000000 OK ( 4.24 sec) H2O_cs_intra_debug.inp 0.00000157 OK ( 4.34 sec) H2O_cs_intra_geo_opt.inp -0.917699614533378 OK ( 0.74 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-12-05_12-30-22/tests/Fist/regtest-2 (176 of 255) done in 33.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-12-05_12-30-22/tests/QMMM/xTB/regtest (190 of 255) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-12-05_12-30-22/tests/Fist/regtest-15 metadyn1.inp -0.465672945738E-02 OK ( 0.37 sec) metadyn2.inp -0.146726946152E-02 OK ( 0.37 sec) metadyn3.inp -0.465541396806E-02 OK ( 0.36 sec) metadyn4.inp -0.466434098306E-02 OK ( 0.30 sec) metadyn5.inp 0.260815657919E-02 OK ( 0.27 sec) metadyn6.inp -0.190599068492E-03 OK ( 0.34 sec) metadyn7.inp -0.339349055640E-03 OK ( 0.37 sec) metadyn8.inp 0.980940093151E-02 OK ( 0.35 sec) fixed_points.inp 17.200199874623515 OK ( 0.02 sec) mtd_test0.inp -0.752844452916E-02 OK ( 5.94 sec) mtd_test0_hill.inp -0.827793953455E-02 OK ( 6.45 sec) mtd_test0_cuthill.inp -0.876148634916E-02 OK ( 6.49 sec) mtd_test0_hillslow.inp -0.975271933342E-02 OK ( 7.14 sec) mtd_test0_cuthillslow.inp -0.980794744890E-02 OK ( 7.06 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-12-05_12-30-22/tests/Fist/regtest-15 (171 of 255) done in 41.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-12-05_12-30-22/tests/QS/regtest-gpw-9 (191 of 255) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-12-05_12-30-22/tests/SE/regtest-4 4ring1.inp -596.99320497576241 OK ( 2.24 sec) 4ring2.inp -596.99253689155842 OK ( 2.49 sec) 5ring1.inp -747.21035426293292 OK ( 2.34 sec) 5ring2.inp -747.21035426294259 OK ( 2.27 sec) 5ring3.inp -747.20965558441117 OK ( 2.23 sec) 6ring1.inp -896.90110401255129 OK ( 1.88 sec) 6ring2.inp -896.90118006227169 OK ( 2.19 sec) 6ring3.inp -896.90058084917689 OK ( 2.45 sec) 6ring4.inp -896.90057395777228 OK ( 2.36 sec) 6ring5.inp -896.90289382793878 OK ( 2.22 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-12-05_12-30-22/tests/SE/regtest-4 (177 of 255) done in 27.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-12-05_12-30-22/tests/QMMM/QS/regtest-gapw (192 of 255) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-12-05_12-30-22/tests/QMMM/DFTB/regtest wdim_scc.inp -4.07355023693330 OK ( 0.12 sec) wdim_nonscc.inp -4.10498450145550 OK ( 0.10 sec) wdimmc_scc.inp -4.07060757309577 OK ( 0.08 sec) wdimmc_nonscc.inp -4.10169797261567 OK ( 0.12 sec) epc_1.inp -4.07357205844602 OK ( 0.17 sec) epc_2.inp -4.07355023693330 OK ( 0.10 sec) epc_3.inp -4.10500910796087 OK ( 0.14 sec) epc_4.inp -4.07358020377115 OK ( 0.18 sec) fdeb_1.inp - OK ( 1.31 sec) fdeb_2.inp - OK ( 1.16 sec) fdeb_3.inp - OK ( 0.97 sec) fdeb_4.inp - OK ( 1.36 sec) fdeb_5.inp - OK ( 0.83 sec) fdeb_6.inp - OK ( 1.35 sec) fdeb_7.inp - OK ( 1.98 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-12-05_12-30-22/tests/QMMM/DFTB/regtest (189 of 255) done in 16.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-12-05_12-30-22/tests/QS/regtest-cdft-4-1 (193 of 255) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-12-05_12-30-22/tests/QS/regtest-ot-refine-2 h2o_ot_chol_1.inp -17.09532117669217 OK ( 0.31 sec) h2o_ot_chol_diis_1.inp -17.13847256795216 OK ( 0.39 sec) h2o_ot_lwdn_1.inp -17.09607220197874 OK ( 0.31 sec) h2o_ot_lwdn_diis_1.inp -17.13832134601364 OK ( 0.41 sec) o2_ot_chol_1.inp -31.70785812512632 OK ( 0.44 sec) o2_ot_chol_diis_1.inp -31.82229826058810 OK ( 0.61 sec) o2_ot_lwdn_1.inp -31.70373819277472 OK ( 0.44 sec) o2_ot_lwdn_diis_1.inp -31.81621403029274 OK ( 0.66 sec) h2o_ot_precond_2.inp -15.99989407904096 OK ( 0.17 sec) h2o_ot_precond_3.inp -15.99989407904096 OK ( 0.16 sec) h2o_ot_precond_5.inp -15.99918948167226 OK ( 0.16 sec) h2o_ot_precond_6.inp -15.99918948167226 OK ( 0.19 sec) h2o_ot_precond_7.inp -15.97103079420195 OK ( 0.23 sec) h2o_ot_precond_8.inp -15.97103079420195 OK ( 0.18 sec) h2o_ot_precond_10.inp -16.03148125390915 OK ( 0.15 sec) h2o_ot_precond_11.inp -16.03148125390915 OK ( 0.17 sec) no_ot_precond_2.inp -24.42342773822942 OK ( 0.21 sec) no_ot_precond_3.inp -24.42342773822942 OK ( 0.23 sec) no_ot_precond_5.inp -24.52785846600652 OK ( 0.30 sec) no_ot_precond_6.inp -24.52785846600652 OK ( 0.31 sec) no_ot_precond_7.inp -24.50843741735983 OK ( 0.35 sec) no_ot_precond_8.inp -24.50843741735982 OK ( 0.27 sec) no_ot_precond_10.inp -24.51330398781547 OK ( 0.23 sec) no_ot_precond_11.inp -24.51330398781547 OK ( 0.33 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-12-05_12-30-22/tests/QS/regtest-ot-refine-2 (186 of 255) done in 17.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-12-05_12-30-22/tests/QMMM/QS/regtest-4 (194 of 255) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-12-05_12-30-22/tests/QS/regtest-hirshfeld htest_1.inp -17.14603641519600 OK ( 0.41 sec) htest_2.inp -17.14603641519600 OK ( 0.42 sec) htest_3.inp -17.14603641519600 OK ( 0.49 sec) htest_4.inp -17.14603641519600 OK ( 0.43 sec) htest_5.inp -17.14603641519600 OK ( 0.40 sec) htest_6.inp -17.14603641519600 OK ( 0.57 sec) htest_7.inp -17.13771713041177 OK ( 0.51 sec) htest_8.inp -17.13771713041178 OK ( 0.50 sec) htest_9.inp -17.13771713041178 OK ( 0.77 sec) hlsd_1.inp -16.81101156813312 OK ( 0.80 sec) hlsd_2.inp -16.81101156813312 OK ( 1.50 sec) hlsd_3.inp -16.81101156813313 OK ( 0.90 sec) hlsd_4.inp -16.81101156813313 OK ( 0.92 sec) hlsd_5.inp -16.81101156813313 OK ( 1.15 sec) hlsd_6.inp -16.80070757658132 OK ( 1.07 sec) hlsd_7.inp -16.80070757658131 OK ( 1.01 sec) hlsd_8.inp -16.80070757658132 OK ( 1.53 sec) hlsd_9.inp -16.80070757658131 OK ( 1.53 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-12-05_12-30-22/tests/QS/regtest-hirshfeld (181 of 255) done in 22.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-12-05_12-30-22/tests/Fist/regtest-1-1 (195 of 255) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-12-05_12-30-22/tests/QS/regtest-nmr-5 h2o-gapw-1.inp 0.458213E+03 OK ( 2.63 sec) h2o-gapw-3.inp 0.688564E+02 OK ( 2.71 sec) h2o-gapw-4.inp 0.427748E+03 OK ( 1.95 sec) o2-gapw-uks-1.inp 0.754508E+03 OK ( 7.18 sec) o2-gapw-uks-3.inp 0.106827E+04 OK ( 6.52 sec) o2-gapw-uks-4.inp 0.766313E+03 OK ( 4.31 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-12-05_12-30-22/tests/QS/regtest-nmr-5 (178 of 255) done in 29.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-12-05_12-30-22/tests/QS/regtest-chi-1 (196 of 255) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-12-05_12-30-22/tests/QS/regtest-gpw-2-1 H2-vib.inp 3855.524137 OK ( 7.11 sec) H2-vib_tc.inp -5.75148845 OK ( 7.00 sec) H2O-2.inp -17.14619644944920 OK ( 1.21 sec) H2O-3.inp -17.14553123442887 OK ( 1.20 sec) H2O-4.inp -17.14677584577016 OK ( 1.38 sec) ZrO.inp -62.20520122490160 OK ( 0.66 sec) Ar-12.inp -21.04251999575884 OK ( 0.95 sec) Ar-13.inp -21.12624107439688 OK ( 0.83 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-12-05_12-30-22/tests/QS/regtest-gpw-2-1 (187 of 255) done in 24.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-12-05_12-30-22/tests/Fist/regtest-14 (197 of 255) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-12-05_12-30-22/tests/QMMM/QS/regtest-image Cu-H2-qmmm-image-1.inp -1.11673069976302 OK ( 4.65 sec) Cu-H2-qmmm-image-1-gpw.inp -1.11673069976293 OK ( 5.49 sec) Cu-H2-qmmm-image-2.inp -1.15440438005069 OK ( 4.78 sec) Cu-H2-qmmm-image-3.inp -1.11673069976321 OK ( 8.62 sec) Cu-H2-qmmm-image-4.inp -1.11520145054564 OK ( 1.70 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-12-05_12-30-22/tests/QMMM/QS/regtest-image (182 of 255) done in 28.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-12-05_12-30-22/tests/Fist/regtest-10 (198 of 255) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-12-05_12-30-22/tests/QMMM/QS/regtest-shell-pol input_rigid.inp -178.836492429004949 OK ( 15.99 sec) input_shell.inp -178.836492432491497 OK ( 15.27 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-12-05_12-30-22/tests/QMMM/QS/regtest-shell-pol (179 of 255) done in 33.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-12-05_12-30-22/tests/QS/regtest-ot-refine (199 of 255) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-12-05_12-30-22/tests/QMMM/xTB/regtest wdim_scc.inp -5.77017237051011 OK ( 0.23 sec) wdim_nonscc.inp -5.77017237051011 OK ( 0.24 sec) wdimmc_scc.inp -5.76659939309740 OK ( 0.23 sec) wdimmc_nonscc.inp -5.76659939309740 OK ( 0.21 sec) epc_1.inp -5.77019903377017 OK ( 0.27 sec) epc_2.inp -5.77017237051011 OK ( 0.21 sec) epc_3.inp -5.77019903377017 OK ( 0.24 sec) epc_4.inp -5.77021119370205 OK ( 0.28 sec) fdeb_1.inp - OK ( 1.30 sec) fdeb_2.inp - OK ( 1.03 sec) fdeb_3.inp - OK ( 1.08 sec) fdeb_4.inp - OK ( 1.47 sec) fdeb_5.inp - OK ( 1.31 sec) fdeb_6.inp - OK ( 1.72 sec) fdeb_7.inp - OK ( 2.00 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-12-05_12-30-22/tests/QMMM/xTB/regtest (190 of 255) done in 17.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-12-05_12-30-22/tests/QS/regtest-cdft-1 (200 of 255) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-12-05_12-30-22/tests/QS/regtest-mp2-2 Ne2.inp -257.638691612494597 OK ( 13.98 sec) H2O-02.inp -17.157097357546629 OK ( 13.60 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-12-05_12-30-22/tests/QS/regtest-mp2-2 (185 of 255) done in 30.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-12-05_12-30-22/tests/QMMM/SE/regtest_2 (201 of 255) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-12-05_12-30-22/tests/NEB/regtest-4 NEB-MIXED.inp -25.75721892260902 OK ( 4.01 sec) 2gly_IT-NEB-CV.inp -1.78745287512921 OK ( 5.20 sec) 2gly_IT-NEB-CV-res.inp -1.79824935446585 OK ( 1.64 sec) UO2-2x2x2-CI-NEB-core-shell.inp -462.84379295095778 OK ( 9.81 sec) UO2-2x2x2-CI-NEB-core-shell-res.inp -462.84552789711830 OK ( 8.52 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-12-05_12-30-22/tests/NEB/regtest-4 (183 of 255) done in 32.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-12-05_12-30-22/tests/QS/regtest-mp2-1 (202 of 255) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-12-05_12-30-22/tests/QS/regtest-meta H2O-IP-meta.inp -0.171588390001E+02 OK ( 24.25 sec) acid_water_meta.inp -79.84585655596943 OK ( 4.77 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-12-05_12-30-22/tests/QS/regtest-meta (184 of 255) done in 31.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-12-05_12-30-22/tests/QS/regtest-gapw-2 (203 of 255) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-12-05_12-30-22/tests/QS/regtest-dft-vdw-corr-1 ch4-ch4-gpw-vdw.inp -16.132333052113520 OK ( 3.65 sec) dftd2_t1.inp -0.00291071418172 OK ( 0.35 sec) dftd2_t2.inp -0.00000858060151 OK ( 0.07 sec) dftd2_t3.inp -0.00013165830869 OK ( 0.08 sec) dftd2_t4.inp -0.02785607360072 OK ( 2.46 sec) dftd3_t1.inp -0.00147685198763 OK ( 0.45 sec) dftd3_t2.inp -0.00006284604445 OK ( 0.17 sec) dftd3_t3.inp -0.00021588485204 OK ( 0.36 sec) dftd3src1.inp -0.02610167828267 OK ( 6.40 sec) dftd3src2.inp -0.01190472610032 OK ( 11.41 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-12-05_12-30-22/tests/QS/regtest-dft-vdw-corr-1 (188 of 255) done in 30.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-12-05_12-30-22/tests/QMMM/QS/regtest-2-erf (204 of 255) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-12-05_12-30-22/tests/Fist/regtest-1-1 Si_1000.inp -0.170183162315E+03 OK ( 0.20 sec) pot_input.inp 0.427871243040E-01 OK ( 0.05 sec) pot_bond.inp 0.183201063777E-01 OK ( 0.07 sec) pot_bend.inp 0.639901811696E-02 OK ( 0.06 sec) pot_ub.inp 0.295925973407E-02 OK ( 0.07 sec) pot_tor.inp 0.118778830725E-01 OK ( 0.06 sec) pot_onfo.inp -0.135101556757E-04 OK ( 0.07 sec) pot_onfo_elec.inp -0.135101556757E-04 OK ( 0.06 sec) gmax.inp -0.108299222629E+01 OK ( 0.20 sec) argon_wildcard.inp -0.209634929499E+00 OK ( 0.11 sec) argon_muc.inp -0.417066334171E+00 OK ( 1.13 sec) argon_muc-r.inp -0.419092358902E+00 OK ( 1.14 sec) argon.inp -0.211229963864E+00 OK ( 0.94 sec) argon_npt.inp -0.205974024480E+00 OK ( 0.85 sec) water_1.inp 0.374760458659E-02 OK ( 1.14 sec) water_1_res_1.inp 0.280676726224E-02 OK ( 0.13 sec) water_1_res_2.inp 0.906352439916E-02 OK ( 0.15 sec) water_1_res_3.inp 0.801094550498E-02 OK ( 0.14 sec) water_2.inp 0.268336530288E-02 OK ( 0.99 sec) water_2_rescaleF.inp 0.938701018854E+00 OK ( 0.95 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-12-05_12-30-22/tests/Fist/regtest-1-1 (195 of 255) done in 17.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-12-05_12-30-22/tests/QS/regtest-md-lgvregion (205 of 255) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-12-05_12-30-22/tests/QMMM/QS/regtest-4 crys_per_qmmm.inp -0.08375440741138 OK ( 2.53 sec) crys_per_qmmm_anal.inp -0.03306937253941 OK ( 2.36 sec) crys_per_qmmm_spln.inp -0.03306936689209 OK ( 2.51 sec) crys_per_qmmm_none.inp -0.08375440741158 OK ( 1.48 sec) acn-qmmm-re.inp -14.78512402427795 OK ( 0.73 sec) acn-conn-1.inp -291.98859227592953 OK ( 2.63 sec) wat_nacl.inp -16.691503876245214 OK ( 2.70 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-12-05_12-30-22/tests/QMMM/QS/regtest-4 (194 of 255) done in 19.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-12-05_12-30-22/tests/QMMM/QS/regtest-2-swave (206 of 255) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-12-05_12-30-22/tests/QS/regtest-cdft-4-1 HeH-noconstraint.inp -3.01067446615106 OK ( 2.04 sec) HeH-cdft-secant.inp -2.43380161367004 OK ( 2.92 sec) HeH-cdft-broyden-bt1.inp -2.43247404298101 OK ( 4.54 sec) HeH-cdft-broyden-bt2.inp -2.43226496743108 OK ( 4.30 sec) HeH-cdft-broyden-bt1explicit.inp -2.43270793153703 OK ( 3.26 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-12-05_12-30-22/tests/QS/regtest-cdft-4-1 (193 of 255) done in 20.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-12-05_12-30-22/tests/Fist/regtest-8 (207 of 255) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-12-05_12-30-22/tests/QMMM/QS/regtest-gapw C11H24-qmmmgapwall-gauss-0.inp -156.88271046730759 OK ( 2.77 sec) C11H24-qmmmgapw-gauss-0.inp -28.0421973526 OK ( 2.73 sec) H2O-qmmm-gapw-fdbg.inp -16.93909155475015 OK ( 7.50 sec) H2O-qmmm-hfx.inp -0.176043379384E+02 OK ( 6.87 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-12-05_12-30-22/tests/QMMM/QS/regtest-gapw (192 of 255) done in 22.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-12-05_12-30-22/tests/QS/regtest-cdft-2 (208 of 255) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-12-05_12-30-22/tests/Fist/regtest-14 argon-nve.inp -0.174623742212E+00 OK ( 0.82 sec) argon-nose.inp -0.169562375558E+00 OK ( 1.13 sec) argon-csvr.inp -0.170032262039E+00 OK ( 0.72 sec) argon-gle.inp -0.178882251343E+00 OK ( 1.02 sec) argon-gle_r.inp -0.170320310331E+00 OK ( 1.07 sec) water_mm3.inp 0.003534941656640 OK ( 0.01 sec) lamol.inp 0.808816509404E+00 OK ( 2.32 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 ( 0.02 sec) 12_exvdw_12_exei.inp 1.313453412771052 OK ( 0.03 sec) 12_exvdw_12_exei_list_1.inp -3.667038449883563 OK ( 0.02 sec) 12_exvdw_12_exei_list_1_check.inp -3.667038449883563 OK ( 0.05 sec) 12_exvdw_12_exei_list_2.inp 1.750198649929874 OK ( 0.02 sec) 12_exvdw_12_exei_list_2_c.inp 1.750198649929874 OK ( 0.03 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 ( 0.06 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-12-05_12-30-22/tests/Fist/regtest-14 (197 of 255) done in 16.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-12-05_12-30-22/tests/QS/regtest-almo-eda (209 of 255) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-12-05_12-30-22/tests/Fist/regtest-10 ar3_angvel_zero_000.inp -0.189300330270E-03 OK ( 0.14 sec) ar3_angvel_zero_001.inp -0.281894421237E-03 OK ( 0.18 sec) ar3_angvel_zero_002.inp -0.187969911467E-03 OK ( 0.14 sec) water_2_angvel_zero_000.inp 0.419276310080E-02 OK ( 0.18 sec) water_2_angvel_zero_001.inp 0.434526284501E-02 OK ( 0.19 sec) water_2_angvel_zero_002.inp 0.654998307196E-03 OK ( 0.12 sec) nh3-meta-0.inp 0.110355972496E+00 OK ( 0.72 sec) nh3-meta-1.inp 0.239548069118E-01 OK ( 0.68 sec) nh3-meta-2.inp 0.646119453294E-02 OK ( 0.65 sec) nh3-meta-3.inp 0.256487807803E-02 OK ( 0.74 sec) nh3-meta-4.inp 0.152944525814E-01 OK ( 1.34 sec) c60_pl_pl_angl1_restr.inp -0.148068455776E+02 OK ( 1.68 sec) c60_pl_pl_angl2_restr.inp -0.147676373113E+02 OK ( 1.58 sec) c60_meta_lagr.inp -0.146982914564E+02 OK ( 0.33 sec) 2gly_mtd_rp_dp_rmsd.inp -0.286918916536E+00 OK ( 0.85 sec) 2gly_mtd_rprmsd.inp -0.283975150003E+00 OK ( 0.68 sec) 2gly_mtd_dprmsd.inp -0.287254064957E+00 OK ( 0.82 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-12-05_12-30-22/tests/Fist/regtest-10 (198 of 255) done in 17.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-12-05_12-30-22/tests/Fist/regtest-gauss (210 of 255) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-12-05_12-30-22/tests/QS/regtest-cdft-1 water-noconstraint.inp -17.09249024668600 OK ( 2.20 sec) water-cdft-1.inp 7.980507208154 OK ( 0.48 sec) water-cdft-2.inp 7.980507208154 OK ( 0.46 sec) water-cdft-3.inp 7.980507208154 OK ( 0.42 sec) water-cdft-4.inp 7.980507208154 OK ( 0.45 sec) water-cdft-5.inp 7.980507208154 OK ( 0.42 sec) water-cdft-6.inp 7.980507208154 OK ( 0.43 sec) water-cdft-9.inp 9.993315307080 OK ( 5.50 sec) water-cdft-7.inp 7.895327942825 OK ( 0.43 sec) water-cdft-8.inp 7.980463707323 OK ( 0.45 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-12-05_12-30-22/tests/QS/regtest-cdft-1 (200 of 255) done in 15.00 sec >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-12-05_12-30-22/tests/QS/regtest-chi-1 H2O-chi-gpw-1.inp 0.212696E+03 OK ( 3.17 sec) H2O-chi-gpw-2.inp 0.212696E+03 OK ( 3.44 sec) O2-uks-chi-gpw-1.inp 0.102373E+03 OK ( 6.42 sec) O2-uks-chi-gpw-2.inp 0.102373E+03 OK ( 6.24 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-12-05_12-30-22/tests/QS/regtest-chi-1 (196 of 255) done in 21.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-12-05_12-30-22/tests/SE/regtest-3-3 (211 of 255) Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-12-05_12-30-22/tests/QS/regtest-epr-2 (212 of 255) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-12-05_12-30-22/tests/QMMM/SE/regtest_2 nh3_g4x6_excl_mm.inp -0.913069017786E+01 OK ( 0.73 sec) nh3_g4x6_excl_qm.inp -0.913127863162E+01 OK ( 0.86 sec) water_colv_excl_mm.inp -0.128071776255E+02 OK ( 0.76 sec) water_colv_excl_qm.inp -0.128078086386E+02 OK ( 0.90 sec) water_fixd_excl_mm.inp -0.128094856912E+02 OK ( 0.57 sec) water_fixd_excl_qm.inp -0.128087667071E+02 OK ( 0.77 sec) water_g3x3_excl_mm.inp -0.128057061878E+02 OK ( 0.67 sec) water_g3x3_excl_qm.inp -0.128090813557E+02 OK ( 0.75 sec) Si_tersoff_qmmm.inp -3418.06809308963102 OK ( 5.67 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-12-05_12-30-22/tests/QMMM/SE/regtest_2 (201 of 255) done in 16.00 sec >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-12-05_12-30-22/tests/QS/regtest-ot-refine h2o_ot_refine_1.inp -17.15555830623750 OK ( 0.97 sec) h2o_ot_refine_2.inp -17.09533893327907 OK ( 0.83 sec) h2o_ot_refine_diis_1.inp -17.16034285286433 OK ( 1.03 sec) h2o_ot_refine_diis_2.inp -17.13286784415032 OK ( 1.08 sec) o2_ot_refine_1.inp -31.50322326962602 OK ( 1.57 sec) o2_ot_refine_2.inp -31.29867256671338 OK ( 1.51 sec) o2_ot_refine_diis_1.inp -31.68975974949760 OK ( 1.87 sec) o2_ot_refine_diis_2.inp -31.26277230138913 OK ( 1.73 sec) ethylene_l1_loc.inp 0.4063601640E+02 OK ( 1.44 sec) o2_ot_refine_roks.inp -31.23722653728793 OK ( 1.60 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-12-05_12-30-22/tests/QS/regtest-ot-refine (199 of 255) done in 18.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-12-05_12-30-22/tests/QS/regtest-ot-1-vib (213 of 255) Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-12-05_12-30-22/tests/QS/regtest-all-electron (214 of 255) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-12-05_12-30-22/tests/QS/regtest-gapw-2 Li-ROKS.inp -7.33891040994158 OK ( 1.53 sec) NO2-ROKS.inp -203.77833570926830 OK ( 2.96 sec) C-levelshift.inp -37.44694658478126 OK ( 1.64 sec) H2-pbe-restart-run.inp -0.60698327541572 OK ( 4.89 sec) H2-pbe-restart-rerun.inp -0.60698327541578 OK ( 1.48 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-12-05_12-30-22/tests/QS/regtest-gapw-2 (203 of 255) done in 15.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-12-05_12-30-22/tests/QS/regtest-hybrid-1 (215 of 255) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-12-05_12-30-22/tests/QS/regtest-gpw-9 nlcc-mix.inp -18.10962552566766 OK ( 21.98 sec) C2H4_GRRM.inp -13.92453880694764 OK ( 0.34 sec) h2o_GRRM.inp 1465.675518 OK ( 3.50 sec) C2H4_frozen_GRRM.inp -13.92453880694765 OK ( 0.33 sec) h2o_frozen_GRRM.inp 872.277571 OK ( 2.46 sec) C2H4_SCINE.inp -13.13721155240732 OK ( 0.60 sec) h2o_SCINE.inp 1465.675518 OK ( 3.36 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-12-05_12-30-22/tests/QS/regtest-gpw-9 (191 of 255) done in 36.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-12-05_12-30-22/tests/FARMING/regtest-1 (216 of 255) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-12-05_12-30-22/tests/QS/regtest-mp2-1 H2O-01.inp -76.263035235006981 OK ( 7.58 sec) Li.inp -7.442887463667530 OK ( 9.49 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-12-05_12-30-22/tests/QS/regtest-mp2-1 (202 of 255) done in 19.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-12-05_12-30-22/tests/FE/regtest-1 (217 of 255) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-12-05_12-30-22/tests/QS/regtest-md-lgvregion langevin_regions-1.inp -34.28350497030361 OK ( 1.51 sec) langevin_regions-2.inp -34.29678091855067 OK ( 1.58 sec) langevin_regions-3.inp -34.28350497030313 OK ( 1.50 sec) langevin_regions-4.inp -34.28727330165424 OK ( 1.54 sec) langevin_regions-5.inp -34.36743843099271 OK ( 2.03 sec) langevin_regions-6.inp -34.36335813030995 OK ( 2.36 sec) langevin_regions-7.inp -34.37404120268406 OK ( 2.05 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-12-05_12-30-22/tests/QS/regtest-md-lgvregion (205 of 255) done in 16.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-12-05_12-30-22/tests/Fist/regtest-9 (218 of 255) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-12-05_12-30-22/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-2020-12-05_12-30-22/tests/Fist/regtest-gauss (210 of 255) done in 9.00 sec >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-12-05_12-30-22/tests/QMMM/QS/regtest-2-erf H2O-qmmm-gauss-14-geep-2.inp -12.90417644796132 OK ( 0.26 sec) H2O-qmmm-gauss-14-geep-3.inp -12.90712061195513 OK ( 0.29 sec) H2O-qmmm-gauss-14-geep-4.inp -12.90733560861445 OK ( 0.26 sec) H2O-qmmm-gauss-14-geep-5.inp -12.92642686633615 OK ( 0.29 sec) H2O-qmmm-gauss-14-geep-6.inp -12.92230602229930 OK ( 0.28 sec) H2O-qmmm-gauss-14-geep-7.inp -12.91849696653133 OK ( 0.32 sec) H2O-qmmm-gauss-14-geep-8.inp -12.91621682584140 OK ( 0.37 sec) H2O-qmmm-gauss-14-geep-9.inp -12.91437166178052 OK ( 0.27 sec) H2O-qmmm-gauss-14-geep-10.inp -12.91328069125533 OK ( 0.30 sec) H2O-qmmm-gauss-14-geep-11.inp -12.91297474164520 OK ( 0.34 sec) H2O-qmmm-gauss-14-geep-12.inp -12.91332340554816 OK ( 0.36 sec) H2O-qmmm-gauss-14-geep-13.inp -12.91325023093019 OK ( 0.36 sec) H2O-qmmm-gauss-14-geep-14.inp -12.91299456138502 OK ( 0.57 sec) H2O-qmmm-gauss-14-geep-15.inp -12.91325018773295 OK ( 1.87 sec) H2O-qmmm-gauss-14-geep-16.inp -12.91325925146000 OK ( 2.00 sec) H2O-qmmm-gauss-14-geep-17.inp -12.91336718381623 OK ( 2.08 sec) H2O-qmmm-gauss-14-geep-18.inp -12.91336753630966 OK ( 2.68 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-12-05_12-30-22/tests/QMMM/QS/regtest-2-erf (204 of 255) done in 20.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-12-05_12-30-22/tests/QS/regtest-ot-refine-3 (219 of 255) Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-12-05_12-30-22/tests/Fist/regtest-11 (220 of 255) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-12-05_12-30-22/tests/QS/regtest-cdft-2 HeH-noconstraint.inp -3.01067446615106 OK ( 1.86 sec) He+-noconstraint.inp -2.05007934458407 OK ( 0.43 sec) H-noconstraint.inp -0.45734465780303 OK ( 0.40 sec) HeH-cdft-1.inp 1.200733561962 OK ( 0.31 sec) HeH-cdft-2.inp 1.599542796625 OK ( 0.53 sec) HeH-cdft-3.inp 1.415849431284 OK ( 0.37 sec) HeH-cdft-4.inp 1.707100731286 OK ( 0.51 sec) HeH-cdft-9.inp 0.000000000000 OK ( 0.66 sec) HeH-cdft-5.inp 0.1451730892937 OK ( 1.00 sec) HeH-cdft-6.inp 0.1451730892937 OK ( 1.05 sec) HeH-cdft-7.inp 0.1451730892937 OK ( 0.93 sec) HeH-cdft-8.inp 1.415849431284 OK ( 0.36 sec) HeH-cdft-10.inp 0.000000000000 OK ( 0.51 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-12-05_12-30-22/tests/QS/regtest-cdft-2 (208 of 255) done in 15.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-12-05_12-30-22/tests/QS/regtest-as (221 of 255) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-12-05_12-30-22/tests/QMMM/QS/regtest-2-swave H2O-qmmm-gauss-14-geep-2.inp -12.90734521130154 OK ( 0.26 sec) H2O-qmmm-gauss-14-geep-3.inp -12.91283408329366 OK ( 0.30 sec) H2O-qmmm-gauss-14-geep-4.inp -12.91058208429832 OK ( 0.36 sec) H2O-qmmm-gauss-14-geep-5.inp -12.94682754744067 OK ( 0.30 sec) H2O-qmmm-gauss-14-geep-6.inp -12.92452860733210 OK ( 0.24 sec) H2O-qmmm-gauss-14-geep-7.inp -12.92123918723887 OK ( 0.28 sec) H2O-qmmm-gauss-14-geep-8.inp -12.91960951301398 OK ( 0.27 sec) H2O-qmmm-gauss-14-geep-9.inp -12.91867786990623 OK ( 0.27 sec) H2O-qmmm-gauss-14-geep-10.inp -12.91834967974048 OK ( 0.31 sec) H2O-qmmm-gauss-14-geep-11.inp -12.91820135888067 OK ( 0.35 sec) H2O-qmmm-gauss-14-geep-12.inp -12.91847144760113 OK ( 0.32 sec) H2O-qmmm-gauss-14-geep-13.inp -12.91841635716511 OK ( 0.36 sec) H2O-qmmm-gauss-14-geep-14.inp -12.91812153531944 OK ( 0.36 sec) H2O-qmmm-gauss-14-geep-15.inp -12.91839103491299 OK ( 0.42 sec) H2O-qmmm-gauss-14-geep-16.inp -12.91855954616842 OK ( 0.50 sec) H2O-qmmm-gauss-14-geep-17.inp -12.91861259601989 OK ( 0.76 sec) H2O-qmmm-gauss-14-geep-18.inp -12.91839462799044 OK ( 5.48 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-12-05_12-30-22/tests/QMMM/QS/regtest-2-swave (206 of 255) done in 18.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-12-05_12-30-22/tests/QS/regtest-rtp-1 (222 of 255) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-12-05_12-30-22/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-2020-12-05_12-30-22/tests/QS/regtest-rpa-cubic-scaling (165 of 255) done in 94.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-12-05_12-30-22/tests/Fist/regtest-13 (223 of 255) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-12-05_12-30-22/tests/QS/regtest-almo-eda almo-eda-x.inp -85.963743073053337 OK ( 13.27 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-12-05_12-30-22/tests/QS/regtest-almo-eda (209 of 255) done in 15.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-12-05_12-30-22/tests/QS/regtest-nmr-3 (224 of 255) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-12-05_12-30-22/tests/Fist/regtest-8 G87.inp -0.145433971013E+01 OK ( 3.32 sec) G87_2.inp -0.145433971013E+01 OK ( 3.17 sec) G96.inp -0.136974966200E+01 OK ( 2.98 sec) G96_ei_scale.inp -0.145768067252E+01 OK ( 3.42 sec) water.inp -0.217671791223E-04 OK ( 1.25 sec) water_vel.inp 0.326955141887E-03 OK ( 0.97 sec) water_2.inp 0.210987116850E-02 OK ( 1.12 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-12-05_12-30-22/tests/Fist/regtest-8 (207 of 255) done in 19.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-12-05_12-30-22/tests/NEB/regtest-2 (225 of 255) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-12-05_12-30-22/tests/FARMING/regtest-1 farming-1.inp - OK ( 0.79 sec) farming-2.inp - OK ( 0.81 sec) farming-3.inp - OK ( 0.88 sec) farming-4.inp - OK ( 0.81 sec) farming-5.inp - OK ( 0.92 sec) farming-6.inp - OK ( 0.75 sec) farming-7.inp - OK ( 0.73 sec) farming-8.inp - OK ( 0.71 sec) farming-9.inp - OK ( 0.19 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-12-05_12-30-22/tests/FARMING/regtest-1 (216 of 255) done in 10.00 sec >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-12-05_12-30-22/tests/QS/regtest-stress LiH-stress-lda-rks.inp 1.43216316896E-02 OK ( 3.44 sec) LiH-stress-lda-uks.inp -5.41331233604E-02 OK ( 5.27 sec) LiH-stress-pbe-rks.inp 3.10592428843E-01 OK ( 4.79 sec) LiH-stress-pbe-uks.inp 1.15090744258E-01 OK ( 8.20 sec) SiC-stress-pbe-nlcc.inp -1.84632367133E+01 OK ( 4.24 sec) SiC-stress-tpss.inp 1.33145056113E+00 OK ( 23.27 sec) LiH-stress-pbe-uks-vdW.inp -2.66523490022E-01 OK ( 8.05 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-12-05_12-30-22/tests/QS/regtest-stress (180 of 255) done in 61.00 sec >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-12-05_12-30-22/tests/QS/regtest-all-electron H2O-xrd.inp -9.9999991403 OK ( 2.06 sec) H2O-rhotot-cube.inp -9.9999990366 OK ( 2.40 sec) NO2-rhotot-cube.inp -1.0000002244 OK ( 6.58 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-12-05_12-30-22/tests/QS/regtest-all-electron (214 of 255) done in 13.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-12-05_12-30-22/tests/QS/regtest-cdft-3-1 (226 of 255) Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-12-05_12-30-22/tests/QS/regtest-mom-1 (227 of 255) Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-12-05_12-30-22/tests/NEB/regtest-1 (228 of 255) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-12-05_12-30-22/tests/QS/regtest-epr-2 NO2-EPR-1.inp -0.344563E-02 OK ( 7.11 sec) NO2-EPR-2.inp -0.252817E-02 OK ( 2.64 sec) NO2-EPR-3.inp -0.358602E-02 OK ( 3.50 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-12-05_12-30-22/tests/QS/regtest-epr-2 (212 of 255) done in 15.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-12-05_12-30-22/tests/QS/regtest-pao-3 (229 of 255) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-12-05_12-30-22/tests/SE/regtest-3-3 wfn_ex1.inp -636.12635377880781 OK ( 2.04 sec) wfn_ex2.inp -636.12635360967965 OK ( 1.86 sec) wfn_ex3.inp -636.12635356504120 OK ( 2.18 sec) wfn_ex4.inp -636.12635359101091 OK ( 2.31 sec) H2O-4.inp -636.04298707847818 OK ( 3.23 sec) LiH.inp 1.04528094398E+01 OK ( 1.23 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-12-05_12-30-22/tests/SE/regtest-3-3 (211 of 255) done in 16.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-12-05_12-30-22/tests/optimize_input/regtest-1 (230 of 255) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-12-05_12-30-22/tests/Fist/regtest-11 H2O-32_NVT_CSVR_gen1.inp -0.609208076083E+00 OK ( 0.27 sec) H2O-32_NVT_CSVR_gen2.inp -0.532133592588E+00 OK ( 0.32 sec) H2O-32_NVT_CSVR_gen3.inp -0.500113893497E+00 OK ( 0.31 sec) H2O-32_NVT_NOSE_gen_noCNS0.inp -0.492823650978E+00 OK ( 0.32 sec) H2O-32_NVT_CSVR_gen_noCNS1.inp -0.509272888286E+00 OK ( 0.32 sec) H2O-32_NVT_CSVR_gen_noCNS1_R.inp -0.458244617541E+00 OK ( 0.29 sec) H2O-32_NVT_CSVR_gen_noCNS2.inp -0.505086327342E+00 OK ( 0.32 sec) H2O-32_NVT_CSVR_gen_noCNS2_R.inp -0.448996689945E+00 OK ( 0.33 sec) H2O-32_NVT_NOSE_gen_noCNS1.inp -0.495791635301E+00 OK ( 0.34 sec) H2O-32_NVT_NOSE_gen_noCNS1_R.inp -0.494111874054E+00 OK ( 0.28 sec) H2O-32_NVT_NOSE_gen_noCNS2.inp -0.484511068410E+00 OK ( 0.29 sec) H2O-32_NVT_NOSE_gen_noCNS2_R.inp -0.470407397710E+00 OK ( 0.30 sec) H2O-32_NVT_CSVR_gen_noCNS3.inp -0.505086327342E+00 OK ( 0.32 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-12-05_12-30-22/tests/Fist/regtest-11 (220 of 255) done in 9.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-12-05_12-30-22/tests/QS/regtest-spin-spin-1 (231 of 255) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-12-05_12-30-22/tests/QS/regtest-hybrid-1 H2O-hybrid-bhandh.inp -75.90482120088582 OK ( 3.08 sec) H2O-hybrid-bhandhlyp.inp -76.33558053104161 OK ( 2.88 sec) H2O-hybrid-pbe0.inp -76.31995335312673 OK ( 3.11 sec) H2O-hybrid-b3lyp.inp -76.37338940401858 OK ( 3.09 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-12-05_12-30-22/tests/QS/regtest-hybrid-1 (215 of 255) done in 14.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-12-05_12-30-22/tests/QS/regtest-properties/resp (232 of 255) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-12-05_12-30-22/tests/QS/regtest-ot-refine-3 h2o_ot_lwdn_on_the_fly_l1.inp -17.13045715683765 OK ( 0.50 sec) h2o_ot_poly_on_the_fly_l1.inp -17.13045715683766 OK ( 0.58 sec) o2_ot_lwdn_on_the_fly_l1.inp -31.70815200232905 OK ( 0.84 sec) o2_ot_poly_on_the_fly_l1.inp -31.70815200232903 OK ( 0.88 sec) h2o_ot_refine_3.inp -17.08884672065216 OK ( 0.35 sec) h2o_ot_refine_4.inp -17.11857283464191 OK ( 0.34 sec) o2_ot_refine_3.inp -31.60858514413054 OK ( 0.53 sec) o2_ot_refine_4.inp -31.58768162895354 OK ( 0.46 sec) h2o_ot_precond_1.inp -16.05766867329450 OK ( 0.20 sec) h2o_ot_precond_2.inp -16.06790080254981 OK ( 0.18 sec) h2o_ot_precond_3.inp -16.02559849783377 OK ( 0.22 sec) h2o_ot_precond_4.inp -15.85782186391540 OK ( 0.17 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-12-05_12-30-22/tests/QS/regtest-ot-refine-3 (219 of 255) done in 10.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-12-05_12-30-22/tests/QS/regtest-nmr-2 (233 of 255) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-12-05_12-30-22/tests/Fist/regtest-9 H2O-32_NVT_CSVR_globF.inp -0.594494369558E+00 OK ( 0.56 sec) H2O-32_NVT_CSVR_glob.inp -0.606158760439E+00 OK ( 0.34 sec) H2O-32_NVT_CSVR_globR.inp -0.594494370364E+00 OK ( 0.31 sec) H2O-32_NVT_CSVR_massF.inp -0.403115665698E+00 OK ( 0.64 sec) H2O-32_NVT_CSVR_mass.inp -0.441280362084E+00 OK ( 0.33 sec) H2O-32_NVT_CSVR_massR.inp -0.403115665698E+00 OK ( 0.38 sec) H2O-32_NVT_CSVR_molF.inp -0.606477300601E+00 OK ( 0.53 sec) H2O-32_NVT_CSVR_mol.inp -0.608903932690E+00 OK ( 0.33 sec) H2O-32_NVT_CSVR_molR.inp -0.606477301121E+00 OK ( 0.32 sec) H2O-32_NPT_CVSR.inp -0.599486060226E+00 OK ( 0.36 sec) H2O-32_NPT_CVSR_R.inp -0.603458129778E+00 OK ( 0.34 sec) H2O-32_NPT_CVSR_NOSE.inp -0.598703932963E+00 OK ( 0.38 sec) H2O-32_NPT_CVSR_NOSE_R.inp -0.609158139561E+00 OK ( 0.32 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-12-05_12-30-22/tests/Fist/regtest-9 (218 of 255) done in 10.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-12-05_12-30-22/tests/SE/regtest-3-1 (234 of 255) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-12-05_12-30-22/tests/optimize_input/regtest-1 argon-ref.inp - OK ( 0.10 sec) driver.inp 0.1072347063760515E+03 OK ( 0.42 sec) driver-restart.inp 0.1076965059321605E+03 OK ( 0.76 sec) driver-stride.inp 0.1072343388958498E+03 OK ( 0.19 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-12-05_12-30-22/tests/optimize_input/regtest-1 (230 of 255) done in 3.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-12-05_12-30-22/tests/Fist/regtest-field (235 of 255) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-12-05_12-30-22/tests/QS/regtest-pao-3 He_ref.inp -2.889334869153417 OK ( 0.96 sec) He_pao_initguess_exp.inp -2.888972913350860 OK ( 0.55 sec) He_pao_initguess_fock.inp -2.888972913350860 OK ( 0.54 sec) He_pao_initguess_rotinv.inp -2.888972913350860 OK ( 0.51 sec) He_pao_initguess_gth.inp -2.888972913350860 OK ( 0.56 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-12-05_12-30-22/tests/QS/regtest-pao-3 (229 of 255) done in 5.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-12-05_12-30-22/tests/FE/regtest-3 (236 of 255) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-12-05_12-30-22/tests/SE/regtest-3-1 H2O-MNDO-2.inp -351.42145109555827 OK ( 0.41 sec) H-0.inp -0.319258384771667 OK ( 0.07 sec) H2-0.inp -0.993280881213762 OK ( 0.15 sec) H2.inp -0.037305167769230 OK ( 0.15 sec) H2O-MNDO.inp -12.913048351744973 OK ( 0.67 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-12-05_12-30-22/tests/SE/regtest-3-1 (234 of 255) done in 4.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-12-05_12-30-22/tests/QS/regtest-optbas (237 of 255) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-12-05_12-30-22/tests/NEB/regtest-1 2gly_B-NEB.inp -0.25722568775374 OK ( 1.11 sec) 2gly_CI-NEB.inp -0.18925537289846 OK ( 1.16 sec) 2gly_EB-NEB.inp 49.32408422891560 OK ( 1.01 sec) 2gly_IT-NEB.inp 0.38518828458658 OK ( 0.96 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-12-05_12-30-22/tests/NEB/regtest-1 (228 of 255) done in 6.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-12-05_12-30-22/tests/QS/regtest-linearscaling (238 of 255) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-12-05_12-30-22/tests/QS/regtest-rtp-1 H2plus-rtp.inp -0.52809706564927 OK ( 1.87 sec) H2plus-rtp-1.inp -0.52809706564927 OK ( 0.89 sec) H2-rtp.inp -0.90223968349592 OK ( 1.02 sec) H2-emd.inp -0.902240019418E+00 OK ( 1.33 sec) H2plus-emd-1.inp -0.650541653984E+00 OK ( 1.14 sec) H2plus-emd.inp -0.640455127882E+00 OK ( 1.86 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-12-05_12-30-22/tests/QS/regtest-rtp-1 (222 of 255) done in 10.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-12-05_12-30-22/tests/SWARM/regtest-glbopt-1 (239 of 255) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-12-05_12-30-22/tests/Fist/regtest-field efield.inp - OK ( 0.18 sec) dfield.inp - OK ( 0.12 sec) efield_md.inp 0.374760458659E-02 OK ( 1.04 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-12-05_12-30-22/tests/Fist/regtest-field (235 of 255) done in 3.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-12-05_12-30-22/tests/TAMC/regtest (240 of 255) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-12-05_12-30-22/tests/QS/regtest-as h2o.inp -17.12434837130643 OK ( 2.35 sec) be.inp -14.49107600944470 OK ( 10.06 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-12-05_12-30-22/tests/QS/regtest-as (221 of 255) done in 14.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-12-05_12-30-22/tests/QS (241 of 255) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-12-05_12-30-22/tests/NEB/regtest-2 2gly_DIIS-OEP-NEB.inp -1.27851383604438 OK ( 1.23 sec) 2gly_DIIS-NEB.inp -2.62726002522032 OK ( 1.25 sec) 2gly_DIIS-SD-NEB.inp -0.92697352460277 OK ( 0.84 sec) 2gly_DIIS-SD-2.inp -1.06490775790857 OK ( 1.28 sec) 2gly_DIIS-DNEB.inp -1.91989337360325 OK ( 1.25 sec) 2gly_DIIS-SM.inp 1.75820641299428 OK ( 1.27 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-12-05_12-30-22/tests/NEB/regtest-2 (225 of 255) done in 10.00 sec >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-12-05_12-30-22/tests/Fist/regtest-13 pc-222.inp -0.176219641248E+02 OK ( 7.52 sec) check_ex_14.inp 0.005020140884419 OK ( 0.06 sec) test_ex_14.inp 0.005020140884419 OK ( 0.07 sec) si_muc_cell_opt.inp -2.7222286209 OK ( 0.06 sec) H2O2_auto_excl.inp 1.344430914415782 OK ( 0.01 sec) H2O2_topo_excl.inp 1.351188670996930 OK ( 0.02 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-2020-12-05_12-30-22/tests/Fist/regtest-13 (223 of 255) done in 11.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-12-05_12-30-22/tests/NEB/regtest-3 (242 of 255) Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-12-05_12-30-22/tests/QS/regtest-lsroks (243 of 255) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-12-05_12-30-22/tests/QS/regtest-spin-spin-1 ch4-gapw-issc-1.inp - OK ( 0.87 sec) ch4-gapw-issc-2.inp 0.1124123675279340E+01 OK ( 1.03 sec) no-gapw-issc-1.inp 0.2411285287426845E+03 OK ( 1.05 sec) nh3-issc-op-1.inp 0.1840828423510557E+02 OK ( 0.39 sec) ch4-gapw-issc-pso-1.inp 0.386542E+01 OK ( 0.90 sec) he-polar-1.inp 0.136258E+02 OK ( 0.35 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-12-05_12-30-22/tests/QS/regtest-spin-spin-1 (231 of 255) done in 8.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-12-05_12-30-22/tests/QMMM/QS/regtest-lrigpw (244 of 255) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-12-05_12-30-22/tests/QS/regtest-linearscaling test-shrt.inp - OK ( 0.70 sec) w3-filter.inp -51.14051793253731 OK ( 1.19 sec) w3-filter-2.inp -78.30555080313481 OK ( 0.58 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-12-05_12-30-22/tests/QS/regtest-linearscaling (238 of 255) done in 5.00 sec >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-12-05_12-30-22/tests/QS/regtest-nmr-3 ch2o-nmr-nics-1.inp 0.189644E+04 OK ( 6.10 sec) h2o-nmr-nics-1.inp 0.624978E+02 OK ( 3.20 sec) no-gapw-nics.inp 0.165144E+05 OK ( 1.69 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-12-05_12-30-22/tests/QS/regtest-nmr-3 (224 of 255) done in 13.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-12-05_12-30-22/tests/FE/regtest-2 (245 of 255) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-12-05_12-30-22/tests/QS/regtest-cdft-3-1 HeH-noconstraint.inp -3.01067446615106 OK ( 1.80 sec) HeH-cdft-state-1.inp 0.048406444534 OK ( 2.52 sec) HeH-cdft-state-2-reversed.inp -1.819391902442 OK ( 2.71 sec) HeH-mixed-cdft-reversed-1.inp 616.641603571524 OK ( 0.76 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-12-05_12-30-22/tests/QS/regtest-cdft-3-1 (226 of 255) done in 10.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-12-05_12-30-22/tests/QS/regtest-fftw (246 of 255) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-12-05_12-30-22/tests/QS/regtest-mom-1 h2o_pbe_gs.inp -17.22362524418281 OK ( 0.96 sec) h2o_pbe_mom_s1.inp -16.95846444426308 OK ( 0.90 sec) h2o_pbe_mom_s2.inp -16.85959056543659 OK ( 1.05 sec) h2o_pbe_mom_s3.inp -16.81975343065713 OK ( 0.97 sec) h2o_pbe_t1.inp -16.96729857610821 OK ( 1.17 sec) h2o_pbe_mom_t2.inp -16.87080862224991 OK ( 0.94 sec) h2o_pbe_mom_t3.inp -16.82720533371030 OK ( 1.05 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-12-05_12-30-22/tests/QS/regtest-mom-1 (227 of 255) done in 10.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-12-05_12-30-22/tests/ATOM/regtest-libxc (247 of 255) Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-12-05_12-30-22/tests/QS/regtest-sto (248 of 255) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-12-05_12-30-22/tests/FE/regtest-1 Solv_alch_chng.inp -0.736767743388E+01 OK ( 6.05 sec) Solv_alch_chng_dist.inp -0.736767743388E+01 OK ( 5.39 sec) Solv_alch_chng_simpl.inp -0.736767743388E+01 OK ( 5.82 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-12-05_12-30-22/tests/FE/regtest-1 (217 of 255) done in 19.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-12-05_12-30-22/tests/QS/regtest-ri-laplace-mp2-cubic (249 of 255) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-12-05_12-30-22/tests/QS/regtest-properties/resp CH3OH_nonperiodic.inp 4.418290 OK ( 0.57 sec) CH3OH_periodic.inp 2.456029 OK ( 0.46 sec) graphite.inp -1.073313 OK ( 2.35 sec) CH3OH_periodic_repeat.inp -4.871712 OK ( 0.51 sec) graphite_REPEAT.inp 0.006058 OK ( 2.54 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-12-05_12-30-22/tests/QS/regtest-properties/resp (232 of 255) done in 8.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-12-05_12-30-22/tests/QS/regtest-dm-ls-scf-4 (250 of 255) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-12-05_12-30-22/tests/NEB/regtest-3 2gly_IT-NEB.inp -0.25218198664306 OK ( 1.00 sec) 2gly_IT-NEB-res.inp 0.38518828458658 OK ( 0.83 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-12-05_12-30-22/tests/NEB/regtest-3 (242 of 255) done in 4.00 sec >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-12-05_12-30-22/tests/SWARM/regtest-glbopt-1 LJ10_minhop_1.inp -0.26595092E-01 OK ( 0.30 sec) LJ10_minhop_2.inp -0.28422124E-01 OK ( 0.26 sec) LJ10_mincrawl_1.inp -0.28422400E-01 OK ( 2.97 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-12-05_12-30-22/tests/SWARM/regtest-glbopt-1 (239 of 255) done in 6.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-12-05_12-30-22/tests/QS/regtest-almo-trustr (251 of 255) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-12-05_12-30-22/tests/QMMM/QS/regtest-lrigpw C11H24-qmmm-gauss-0-lrigpw.inp -28.00745026097331 OK ( 2.00 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-12-05_12-30-22/tests/QMMM/QS/regtest-lrigpw (244 of 255) done in 3.00 sec >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-12-05_12-30-22/tests/ATOM/regtest-libxc He_4.inp -1.344281337758 OK ( 0.03 sec) C_tpss_libxc.inp -37.642908568791 OK ( 0.39 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-12-05_12-30-22/tests/ATOM/regtest-libxc (247 of 255) done in 2.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-12-05_12-30-22/tests/QS/regtest-nlmo (252 of 255) Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-12-05_12-30-22/tests/QS/regtest-hfx-ri (253 of 255) Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-12-05_12-30-22/tests/Fist/regtest-gal19 (254 of 255) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-12-05_12-30-22/tests/QS/regtest-lsroks O2.inp -31.43642997434295 OK ( 2.71 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-12-05_12-30-22/tests/QS/regtest-lsroks (243 of 255) done in 4.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-12-05_12-30-22/tests/NNP/regtest-1 (255 of 255) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-12-05_12-30-22/tests/QS/regtest-fftw H2-big-1.inp -28.149134408983244 OK ( 1.68 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-12-05_12-30-22/tests/QS/regtest-fftw (246 of 255) done in 3.00 sec >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-12-05_12-30-22/tests/Fist/regtest-gal19 test_gal.inp -2.717713309171434 OK ( 1.29 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-12-05_12-30-22/tests/Fist/regtest-gal19 (254 of 255) done in 3.00 sec >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-12-05_12-30-22/tests/QS/regtest-nmr-2 He_nmr_full.inp 0.198893E+03 OK ( 8.50 sec) he2_bug_disp.inp 0.144732E+03 OK ( 1.22 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-12-05_12-30-22/tests/QS/regtest-nmr-2 (233 of 255) done in 11.00 sec >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-12-05_12-30-22/tests/TAMC/regtest dimer.inp -31.336010776927708 OK ( 6.05 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-12-05_12-30-22/tests/TAMC/regtest (240 of 255) done in 7.00 sec >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-12-05_12-30-22/tests/FE/regtest-3 Solv_alch_chng.inp -0.729721409708E+01 OK ( 3.96 sec) Solv_alch_chng_res.inp -0.714137181196E+01 OK ( 2.70 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-12-05_12-30-22/tests/FE/regtest-3 (236 of 255) done in 8.00 sec >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-12-05_12-30-22/tests/QS/regtest-optbas H2O-ref.inp -17.02896604845310 OK ( 1.75 sec) opt-1.inp -.46916008E+03 OK ( 4.90 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-12-05_12-30-22/tests/QS/regtest-optbas (237 of 255) done in 8.00 sec >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-12-05_12-30-22/tests/QS/regtest-ot-1-vib H2O-VIB-MS-INT-1.inp 0.010078 OK ( 1.72 sec) H2O-VIB-MS-INT-2.inp 0.010078 OK ( 1.73 sec) vib-mixed.inp 2160.693948 OK ( 3.65 sec) dip-mixed.inp -17.248506334912992 OK ( 0.93 sec) vib-int-mixed.inp 2284.489403 OK ( 15.66 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-12-05_12-30-22/tests/QS/regtest-ot-1-vib (213 of 255) done in 26.00 sec >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-12-05_12-30-22/tests/FE/regtest-2 Solv_alch_chng.inp -0.732003926645E+01 OK ( 3.80 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-12-05_12-30-22/tests/FE/regtest-2 (245 of 255) done in 5.00 sec >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-12-05_12-30-22/tests/QS/regtest-sto H2O_t1.inp -75.65968909945559 OK ( 3.94 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-12-05_12-30-22/tests/QS/regtest-sto (248 of 255) done in 5.00 sec >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-12-05_12-30-22/tests/QS C.inp -5.33863059845552 OK ( 6.52 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-12-05_12-30-22/tests/QS (241 of 255) done in 8.00 sec >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-12-05_12-30-22/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-2020-12-05_12-30-22/tests/QS/regtest-hfx-ri (253 of 255) done in 7.00 sec >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-12-05_12-30-22/tests/QS/regtest-dm-ls-scf-4 H2O-dft-ls-DEFAULTS.inp -17.031737705910466 OK ( 0.82 sec) H2O-dft-ls-NEWTONSCHULZ.inp -17.031737705910466 OK ( 0.90 sec) H2O-dft-ls-PROOT3.inp -17.031737715858103 OK ( 0.81 sec) H2O-dft-ls-PROOT4.inp -17.031737702676050 OK ( 0.73 sec) H2O-dft-ls-PROOT5.inp -17.031737600350326 OK ( 0.68 sec) H2O-dft-ls-NEWTONSCHULZ3.inp -17.031737706154349 OK ( 0.68 sec) H2O-dft-ls-NEWTONSCHULZ4.inp -17.031737706154349 OK ( 0.67 sec) H2O-dft-ls-NEWTONSCHULZ5.inp -17.031737706154345 OK ( 0.66 sec) H2O-dft-ls-NEWTONSCHULZ6.inp -17.031737706154271 OK ( 0.67 sec) H2O-dft-ls-NEWTONSCHULZ7.inp -17.031737706160783 OK ( 0.65 sec) H2O-dft-ls-NEWTONSCHULZ-SYMMETRIC.inp -17.031737705910469 OK ( 0.64 sec) H2O-dft-ls-SUBMATRIX-NS.inp -17.031737705910466 OK ( 0.66 sec) H2O-dft-ls-SUBMATRIX-NS3.inp -17.031737706154349 OK ( 0.66 sec) H2O-dft-ls-SUBMATRIX-DIRECT.inp -17.031737706154345 OK ( 0.66 sec) H2O-dft-ls-SUBMATRIX-DIRECT-MUADJ.inp -17.031737706154349 OK ( 0.69 sec) H2O-dft-ls-SUBMATRIX-DIRECT-MUADJ-LOWMEM.inp -17.031737706154345 OK ( 0.67 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-12-05_12-30-22/tests/QS/regtest-dm-ls-scf-4 (250 of 255) done in 16.00 sec >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-12-05_12-30-22/tests/QS/regtest-nlmo pipek_C6H6.inp 177.2020586603 OK ( 10.25 sec) Si-nlmos.inp 118.5296581662 OK ( 7.94 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-12-05_12-30-22/tests/QS/regtest-nlmo (252 of 255) done in 20.00 sec >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-12-05_12-30-22/tests/NNP/regtest-1 H2O-64_NNP_MD.inp 0.375124218267E+04 OK ( 5.47 sec) H2O_C-NNP_MD.inp 0.586488095231E+02 OK ( 0.34 sec) H2O-64_C-NNP_MD.inp 0.375124235844E+04 OK ( 5.03 sec) H2O-64_C-NNP_biased_MD.inp 0.375124232248E+04 OK ( 5.05 sec) H2O-64_C-NNP_biased_MD_restart.inp 0.375124124406E+04 OK ( 4.99 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-12-05_12-30-22/tests/NNP/regtest-1 (255 of 255) done in 23.00 sec >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-12-05_12-30-22/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-2020-12-05_12-30-22/tests/QS/regtest-ri-laplace-mp2-cubic (249 of 255) done in 30.00 sec >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-12-05_12-30-22/tests/QS/regtest-almo-trustr BN-cg.inp -101.701385725782842 OK ( 9.61 sec) FHchain-dogleg.inp -99.282984855904004 OK ( 22.50 sec) water-ionic-md-cauchy.inp -33.942337065602779 OK ( 3.63 sec) ice-block-diag-trustr.inp -137.557304501038232 OK ( 13.20 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-12-05_12-30-22/tests/QS/regtest-almo-trustr (251 of 255) done in 51.00 sec -------------------------------------------------------------------------- xxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxx /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-12-05_12-30-22/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 0x7f81b0888ea7 in ??? #1 0x7f81b08880dd in ??? #2 0x7f81afcd5fcf in ??? #3 0x7f81afcd5f47 in ??? #4 0x7f81afcd78b0 in ??? #5 0x7f81afd20906 in ??? #6 0x7f81afd27979 in ??? #7 0x7f81afd27c1d in ??? #8 0x7f81afd2b847 in ??? #9 0x7f81afd2e35c in ??? #10 0x560ca8752580 in __dbcsr_tensor_split_MOD_dbcsr_t_split_blocks_generic at /workspace/cp2k/exts/dbcsr/src/tensors/dbcsr_tensor_split.F:194 #11 0x560ca8757a03 in __dbcsr_tensor_split_MOD_dbcsr_t_make_compatible_blocks at /workspace/cp2k/exts/dbcsr/src/tensors/dbcsr_tensor_split.F:597 #12 0x560ca86ec104 in dbcsr_t_copy_expert at /workspace/cp2k/exts/dbcsr/src/tensors/dbcsr_tensor.F:207 #13 0x560ca870e6ec in __dbcsr_tensor_MOD_dbcsr_t_copy at /workspace/cp2k/exts/dbcsr/src/tensors/dbcsr_tensor.F:135 #14 0x560ca7b27530 in __mp2_integrals_MOD_mp2_ri_gpw_compute_in at /workspace/cp2k/src/mp2_integrals.F:905 #15 0x560ca79ee67d in __mp2_gpw_MOD_mp2_gpw_main at /workspace/cp2k/src/mp2_gpw.F:430 #16 0x560ca795f75b in __mp2_MOD_mp2_main at /workspace/cp2k/src/mp2.F:692 #17 0x560ca6ed48d4 in __qs_energy_MOD_qs_energies at /workspace/cp2k/src/qs_energy.F:91 #18 0x560ca6802157 in __qs_force_MOD_qs_calc_energy_force at /workspace/cp2k/src/qs_force.F:117 #19 0x560ca679d5ed in __force_env_methods_MOD_force_env_calc_energy_force at /workspace/cp2k/src/force_env_methods.F:271 #20 0x560ca63edaec in cp2k_run at /workspace/cp2k/src/start/cp2k_runs.F:345 #21 0x560ca63ef4f4 in __cp2k_runs_MOD_run_input at /workspace/cp2k/src/start/cp2k_runs.F:983 #22 0x560ca63cd13e in cp2k at /workspace/cp2k/src/start/cp2k.F:337 #23 0x560ca639ddce 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-2020-12-05_12-30-22/QS/regtest-rpa-lr/H2O-ri-rpa-lr-mme.inp.out Hartree-Fock Exchange energy: -3.94580629020081 Total energy: -16.85073465200840 !-----------------------------------------------------------------------------! 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 Program received signal SIGSEGV: Segmentation fault - invalid memory reference. Backtrace for this error: #0 0x7f55256beea7 in ??? #1 0x7f55256be0dd in ??? #2 0x7f5524b0bfcf in ??? #3 0x7f5524b64277 in ??? #4 0x561e8368b911 in __dbcsr_array_list_methods_MOD_create_array_list at /workspace/cp2k/exts/dbcsr/src/tensors/dbcsr_array_list_methods.F:101 #5 0x561e8368c4e9 in __dbcsr_array_list_methods_MOD_reorder_arrays at /workspace/cp2k/exts/dbcsr/src/tensors/dbcsr_array_list_methods.F:264 #6 0x561e8363af73 in dbcsr_t_permute_index at /workspace/cp2k/exts/dbcsr/src/tensors/dbcsr_tensor.F:1764 #7 0x561e8363f515 in dbcsr_t_align_index at /workspace/cp2k/exts/dbcsr/src/tensors/dbcsr_tensor.F:1722 #8 0x561e8363f515 in align_tensor at /workspace/cp2k/exts/dbcsr/src/tensors/dbcsr_tensor.F:1175 #9 0x561e83651a5a in dbcsr_t_contract_expert at /workspace/cp2k/exts/dbcsr/src/tensors/dbcsr_tensor.F:760 #10 0x561e8365e75d in __dbcsr_tensor_MOD_dbcsr_t_contract at /workspace/cp2k/exts/dbcsr/src/tensors/dbcsr_tensor.F:534 #11 0x561e82a5f15f in contract_b_l at /workspace/cp2k/src/mp2_integrals.F:1135 #12 0x561e82a72e06 in __mp2_integrals_MOD_mp2_ri_gpw_compute_in at /workspace/cp2k/src/mp2_integrals.F:619 #13 0x561e8293f67d in __mp2_gpw_MOD_mp2_gpw_main at /workspace/cp2k/src/mp2_gpw.F:430 #14 0x561e828b0c24 in __mp2_MOD_mp2_main at /workspace/cp2k/src/mp2.F:677 #15 0x561e81e258d4 in __qs_energy_MOD_qs_energies at /workspace/cp2k/src/qs_energy.F:91 #16 0x561e81753157 in __qs_force_MOD_qs_calc_energy_force at /workspace/cp2k/src/qs_force.F:117 #17 0x561e816ee5ed in __force_env_methods_MOD_force_env_calc_energy_force at /workspace/cp2k/src/force_env_methods.F:271 #18 0x561e8133eaec in cp2k_run at /workspace/cp2k/src/start/cp2k_runs.F:345 #19 0x561e813404f4 in __cp2k_runs_MOD_run_input at /workspace/cp2k/src/start/cp2k_runs.F:983 #20 0x561e8131e13e in cp2k at /workspace/cp2k/src/start/cp2k.F:337 #21 0x561e812eedce 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-2020-12-05_12-30-22/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 0x7f4a50d0cea7 in ??? #1 0x7f4a50d0c0dd in ??? #2 0x7f4a50159fcf in ??? #3 0x7f4a50159f47 in ??? #4 0x7f4a5015b8b0 in ??? #5 0x7f4a501a4906 in ??? #6 0x7f4a501ab979 in ??? #7 0x7f4a501abc1d in ??? #8 0x7f4a501af847 in ??? #9 0x7f4a501b235c in ??? #10 0x55e94675175f in __dbcsr_ptr_util_MOD_mem_alloc_d at /workspace/cp2k/exts/dbcsr/src/data/dbcsr_ptr_util.F:343 #11 0x55e94675175f in __dbcsr_ptr_util_MOD_ensure_array_size_d at /workspace/cp2k/exts/dbcsr/src/data/dbcsr_ptr_util.F:264 #12 0x55e946749edc in __dbcsr_data_methods_MOD_dbcsr_data_ensure_size at /workspace/cp2k/exts/dbcsr/src/data/dbcsr_data_methods.F:351 #13 0x55e9467ff74f in __dbcsr_block_access_MOD_dbcsr_reserve_blocks at /workspace/cp2k/exts/dbcsr/src/block/dbcsr_block_access.F:621 #14 0x55e946952fd8 in __dbcsr_tas_base_MOD_dbcsr_tas_reserve_blocks_index at /workspace/cp2k/exts/dbcsr/src/tas/dbcsr_tas_base.F:760 #15 0x55e9468e6373 in __dbcsr_tensor_block_MOD_dbcsr_t_reserve_blocks_index at /workspace/cp2k/exts/dbcsr/src/tensors/dbcsr_tensor_block.F:292 #16 0x55e9468e70a9 in __dbcsr_tensor_block_MOD_dbcsr_t_reserve_blocks_index_array at /workspace/cp2k/exts/dbcsr/src/tensors/dbcsr_tensor_block.F:257 #17 0x55e946889019 in __dbcsr_tensor_split_MOD_dbcsr_t_split_blocks_generic at /workspace/cp2k/exts/dbcsr/src/tensors/dbcsr_tensor_split.F:219 #18 0x55e94688da03 in __dbcsr_tensor_split_MOD_dbcsr_t_make_compatible_blocks at /workspace/cp2k/exts/dbcsr/src/tensors/dbcsr_tensor_split.F:597 #19 0x55e946822104 in dbcsr_t_copy_expert at /workspace/cp2k/exts/dbcsr/src/tensors/dbcsr_tensor.F:207 #20 0x55e9468446ec in __dbcsr_tensor_MOD_dbcsr_t_copy at /workspace/cp2k/exts/dbcsr/src/tensors/dbcsr_tensor.F:135 #21 0x55e945c5d530 in __mp2_integrals_MOD_mp2_ri_gpw_compute_in at /workspace/cp2k/src/mp2_integrals.F:905 #22 0x55e945b2467d in __mp2_gpw_MOD_mp2_gpw_main at /workspace/cp2k/src/mp2_gpw.F:430 #23 0x55e945a95c24 in __mp2_MOD_mp2_main at /workspace/cp2k/src/mp2.F:677 #24 0x55e94500a8d4 in __qs_energy_MOD_qs_energies at /workspace/cp2k/src/qs_energy.F:91 #25 0x55e944938157 in __qs_force_MOD_qs_calc_energy_force at /workspace/cp2k/src/qs_force.F:117 #26 0x55e9448d35ed in __force_env_methods_MOD_force_env_calc_energy_force at /workspace/cp2k/src/force_env_methods.F:271 #27 0x55e944523aec in cp2k_run at /workspace/cp2k/src/start/cp2k_runs.F:345 #28 0x55e9445254f4 in __cp2k_runs_MOD_run_input at /workspace/cp2k/src/start/cp2k_runs.F:983 #29 0x55e94450313e in cp2k at /workspace/cp2k/src/start/cp2k.F:337 #30 0x55e9444d3dce 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-2020-12-05_12-30-22/QS/regtest-mp2-lr/H2O-ri-mp2-lr-mme.inp.out 000000:000001>> 12 1692 dbcsr_make_index_exist start Hostmem: 128 MB GPUmem: 0 MB 000000:000001<< 12 1692 dbcsr_make_index_exist 0.000 Hostmem: 128 MB GPUmem: 0 MB 000000:000001<< 11 1692 dbcsr_create_new 0.000 Hostmem: 128 MB GPUmem: 0 MB 000000:000001>> 11 1575 dbcsr_destroy start Hostmem: 128 MB GPUmem: 0 MB 000000:000001>> 12 9181 dbcsr_data_release start Hostmem: 128 MB GPUmem: 0 MB 000000:000001<< 12 9181 dbcsr_data_release 0.000 Hostmem: 128 MB GPUmem: 0 MB 000000:000001<< 11 1575 dbcsr_destroy 0.000 Hostmem: 128 MB GPUmem: 0 MB 000000:000001>> 11 2 dbcsr_t_communicate_buffer start Hostmem: 128 MB GPUmem: 0 MB 000000:000001<< 11 2 dbcsr_t_communicate_buffer 0.000 Hostmem: 128 MB GPUmem: 0 MB 000000:000001>> 11 5 dbcsr_t_reserve_blocks_index_array start Hostmem: 128 MB GPUmem: 0 MB 000000:000001>> 12 7 dbcsr_t_reserve_blocks_index start Hostmem: 128 MB GPUmem: 0 MB 000000:000001>> 13 11 dbcsr_tas_reserve_blocks_index start Hostmem: 128 MB GPUmem: 0 MB 000000:000001>> 14 935 dbcsr_sort_indices start Hostmem: 128 MB GPUmem: 0 MB 000000:000001<< 14 935 dbcsr_sort_indices 0.000 Hostmem: 128 MB GPUmem: 0 MB 000000:000001>> 14 36 dbcsr_reserve_blocks start Hostmem: 128 MB GPUmem: 0 MB 000000:000001>> 15 936 dbcsr_sort_indices start Hostmem: 128 MB GPUmem: 0 MB 000000:000001<< 15 936 dbcsr_sort_indices 0.000 Hostmem: 128 MB GPUmem: 0 MB 000000:000001>> 15 928 dbcsr_make_dbcsr_index start Hostmem: 128 MB GPUmem: 0 MB 000000:000001<< 15 928 dbcsr_make_dbcsr_index 0.000 Hostmem: 128 MB GPUmem: 0 MB 000000:000001<< 14 36 dbcsr_reserve_blocks 0.000 Hostmem: 128 MB GPUmem: 0 MB 000000:000001<< 13 11 dbcsr_tas_reserve_blocks_index 0.000 Hostmem: 128 MB GPUmem: 0 MB 000000:000001>> 13 467 dbcsr_finalize start Hostmem: 128 MB GPUmem: 0 MB 000000:000001<< 13 467 dbcsr_finalize 0.000 Hostmem: 128 MB GPUmem: 0 MB 000000:000001<< 12 7 dbcsr_t_reserve_blocks_index 0.001 Hostmem: 128 MB GPUmem: 0 MB 000000:000001<< 11 5 dbcsr_t_reserve_blocks_index_array 0.001 Hostmem: 128 MB GPUmem: 0 MB 000000:000001<< 10 2 dbcsr_t_copy 0.002 Hostmem: 128 MB GPUmem: 0 MB 000000:000001>> 10 1 dbcsr_t_destroy start Hostmem: 128 MB GPUmem: 0 MB 000000:000001<< 10 1 dbcsr_t_destroy 0.000 Hostmem: 128 MB GPUmem: 0 MB 000000:000001>> 10 2 dbcsr_t_destroy start Hostmem: 128 MB GPUmem: 0 MB 000000:000001<< 10 2 dbcsr_t_destroy 0.000 Hostmem: 128 MB GPUmem: 0 MB 000000:000001>> 10 3 dbcsr_t_destroy start Hostmem: 128 MB GPUmem: 0 MB 000000:000001<< 10 3 dbcsr_t_destroy 0.000 Hostmem: 128 MB GPUmem: 0 MB 000000:000001>> 10 4 dbcsr_t_destroy start Hostmem: 128 MB GPUmem: 0 MB 000000:000001>> 11 1576 dbcsr_destroy start Hostmem: 128 MB GPUmem: 0 MB 000000:000001>> 12 9182 dbcsr_data_release start Hostmem: 128 MB GPUmem: 0 MB 000000:000001<< 12 9182 dbcsr_data_release 0.000 Hostmem: 128 MB GPUmem: 0 MB 000000:000001<< 11 1576 dbcsr_destroy 0.000 Hostmem: 128 MB GPUmem: 0 MB 000000:000001>> 11 377 mp_comm_free start Hostmem: 128 MB GPUmem: 0 MB 000000:000001<< 11 377 mp_comm_free 0.000 Hostmem: 128 MB GPUmem: 0 MB 000000:000001>> 11 378 mp_comm_free start Hostmem: 128 MB GPUmem: 0 MB 000000:000001<< 11 378 mp_comm_free 0.000 Hostmem: 128 MB GPUmem: 0 MB 000000:000001>> 11 379 mp_comm_free start Hostmem: 128 MB GPUmem: 0 MB 000000:000001<< 11 379 mp_comm_free 0.000 Hostmem: 128 MB GPUmem: 0 MB 000000:000001>> 11 380 mp_comm_free start Hostmem: 128 MB GPUmem: 0 MB 000000:000001<< 11 380 mp_comm_free 0.000 Hostmem: 128 MB GPUmem: 0 MB 000000:000001>> 11 381 mp_comm_free start Hostmem: 128 MB GPUmem: 0 MB 000000:000001<< 11 381 mp_comm_free 0.000 Hostmem: 128 MB GPUmem: 0 MB 000000:000001<< 10 4 dbcsr_t_destroy 0.001 Hostmem: 128 MB GPUmem: 0 MB 000000:000001>> 10 5 dbcsr_t_destroy start Hostmem: 128 MB GPUmem: 0 MB 000000:000001>> 11 1577 dbcsr_destroy start Hostmem: 128 MB GPUmem: 0 MB 000000:000001>> 12 9183 dbcsr_data_release start Hostmem: 128 MB GPUmem: 0 MB 000000:000001<< 12 9183 dbcsr_data_release 0.000 Hostmem: 128 MB GPUmem: 0 MB 000000:000001<< 11 1577 dbcsr_destroy 0.000 Hostmem: 128 MB GPUmem: 0 MB 000000:000001>> 11 382 mp_comm_free start Hostmem: 128 MB GPUmem: 0 MB 000000:000001<< 11 382 mp_comm_free 0.000 Hostmem: 128 MB GPUmem: 0 MB 000000:000001>> 11 383 mp_comm_free start Hostmem: 128 MB GPUmem: 0 MB 000000:000001<< 11 383 mp_comm_free 0.000 Hostmem: 128 MB GPUmem: 0 MB double free or corruption (out) Program received signal SIGABRT: Process abort signal. Backtrace for this error: #0 0x7f63d15afea7 in ??? #1 0x7f63d15af0dd in ??? #2 0x7f63d09fcfcf in ??? #3 0x7f63d09fcf47 in ??? #4 0x7f63d09fe8b0 in ??? #5 0x7f63d0a47906 in ??? #6 0x7f63d0a4e979 in ??? #7 0x7f63d0a55ee4 in ??? #8 0x557a4003d3ba in __dbcsr_tensor_types_MOD___final_dbcsr_tensor_types_Dbcsr_tas_dist_t at /workspace/cp2k/exts/dbcsr/src/tensors/dbcsr_tensor_types.F:1615 #9 0x557a40042bdf in __dbcsr_tensor_types_MOD_dbcsr_t_destroy at /workspace/cp2k/exts/dbcsr/src/tensors/dbcsr_tensor_types.F:1032 #10 0x557a3ffeccec in dbcsr_t_contract_expert at /workspace/cp2k/exts/dbcsr/src/tensors/dbcsr_tensor.F:1068 #11 0x557a3fff175d in __dbcsr_tensor_MOD_dbcsr_t_contract at /workspace/cp2k/exts/dbcsr/src/tensors/dbcsr_tensor.F:534 #12 0x557a3f3f215f in contract_b_l at /workspace/cp2k/src/mp2_integrals.F:1135 #13 0x557a3f405e06 in __mp2_integrals_MOD_mp2_ri_gpw_compute_in at /workspace/cp2k/src/mp2_integrals.F:619 #14 0x557a3f2d267d in __mp2_gpw_MOD_mp2_gpw_main at /workspace/cp2k/src/mp2_gpw.F:430 #15 0x557a3f24375b in __mp2_MOD_mp2_main at /workspace/cp2k/src/mp2.F:692 #16 0x557a3e7b88d4 in __qs_energy_MOD_qs_energies at /workspace/cp2k/src/qs_energy.F:91 #17 0x557a3e0e6157 in __qs_force_MOD_qs_calc_energy_force at /workspace/cp2k/src/qs_force.F:117 #18 0x557a3e0815ed in __force_env_methods_MOD_force_env_calc_energy_force at /workspace/cp2k/src/force_env_methods.F:271 #19 0x557a3dcd1aec in cp2k_run at /workspace/cp2k/src/start/cp2k_runs.F:345 #20 0x557a3dcd34f4 in __cp2k_runs_MOD_run_input at /workspace/cp2k/src/start/cp2k_runs.F:983 #21 0x557a3dcb113e in cp2k at /workspace/cp2k/src/start/cp2k.F:337 #22 0x557a3dc81dce 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-2020-12-05_12-30-22/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 0.2 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 0.2 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 -7.82E-14 13 DIIS/Diag. 0.31E-06 0.1 0.00000010 -17.1676108513 2.84E-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: 12.94797343202195 Hartree energy: 18.48444819839019 Exchange-correlation energy: -4.25287754775457 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 0x7f5da4e82ea7 in ??? #1 0x7f5da4e820dd in ??? #2 0x7f5da42cffcf in ??? #3 0x7f5da6bd489c in ??? EXIT CODE: 139 MEANING: RUNTIME FAIL xxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxx xxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxx /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-12-05_12-30-22/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 0.2 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 -7.82E-14 13 DIIS/Diag. 0.31E-06 0.2 0.00000010 -17.1676108513 2.84E-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: 12.94797343202195 Hartree energy: 18.48444819839019 Exchange-correlation energy: -4.25287754775457 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 0x7fd04a1efea7 in ??? #1 0x7fd04a1ef0dd in ??? #2 0x7fd04963cfcf in ??? #3 0x7fd04bf418ab in ??? EXIT CODE: 139 MEANING: RUNTIME FAIL xxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxx xxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxx /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-12-05_12-30-22/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 1.3 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 0.1 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: -3.77929858404537 Total energy: -16.72417444217772 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 0x7fddb8f73ea7 in ??? #1 0x7fddb8f730dd in ??? #2 0x7fddb83c0fcf in ??? #3 0x7fddb84129ac in ??? #4 0x7fddb8416847 in ??? #5 0x7fddb841935c in ??? #6 0x55ac814f5ccf in reshape_mm_compatible at /workspace/cp2k/exts/dbcsr/src/tensors/dbcsr_tensor.F:1335 #7 0x55ac81502aea in dbcsr_t_contract_expert at /workspace/cp2k/exts/dbcsr/src/tensors/dbcsr_tensor.F:836 #8 0x55ac8150b75d in __dbcsr_tensor_MOD_dbcsr_t_contract at /workspace/cp2k/exts/dbcsr/src/tensors/dbcsr_tensor.F:534 #9 0x55ac8090c15f in contract_b_l at /workspace/cp2k/src/mp2_integrals.F:1135 #10 0x55ac8091fe06 in __mp2_integrals_MOD_mp2_ri_gpw_compute_in at /workspace/cp2k/src/mp2_integrals.F:619 #11 0x55ac807ec67d in __mp2_gpw_MOD_mp2_gpw_main at /workspace/cp2k/src/mp2_gpw.F:430 #12 0x55ac8075d75b in __mp2_MOD_mp2_main at /workspace/cp2k/src/mp2.F:692 #13 0x55ac7fcd28d4 in __qs_energy_MOD_qs_energies at /workspace/cp2k/src/qs_energy.F:91 #14 0x55ac7f5fc45b in qs_forces at /workspace/cp2k/src/qs_force.F:209 #15 0x55ac7f6002c7 in __qs_force_MOD_qs_calc_energy_force at /workspace/cp2k/src/qs_force.F:114 #16 0x55ac7f59b5ed in __force_env_methods_MOD_force_env_calc_energy_force at /workspace/cp2k/src/force_env_methods.F:271 #17 0x55ac7f3e12a1 in cp_eval_at_ at /workspace/cp2k/src/motion/gopt_f77_methods.F:139 #18 0x55ac7f2f48e8 in __bfgs_optimizer_MOD_geoopt_bfgs at /workspace/cp2k/src/motion/bfgs_optimizer.F:269 #19 0x55ac7f332b26 in cp_geo_opt_low at /workspace/cp2k/src/motion/geo_opt.F:180 #20 0x55ac7f332b26 in __geo_opt_MOD_cp_geo_opt at /workspace/cp2k/src/motion/geo_opt.F:93 #21 0x55ac7f1ea442 in cp2k_run at /workspace/cp2k/src/start/cp2k_runs.F:355 #22 0x55ac7f1ed4f4 in __cp2k_runs_MOD_run_input at /workspace/cp2k/src/start/cp2k_runs.F:983 #23 0x55ac7f1cb13e in cp2k at /workspace/cp2k/src/start/cp2k.F:337 #24 0x55ac7f19bdce 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-2020-12-05_12-30-22/QS/regtest-mp2-grad/O2_dyn_mme.inp.out 15 DIIS/Diag. 0.33E-03 0.1 0.00056564 -31.2943878837 -3.46E-07 16 DIIS/Diag. 0.27E-03 0.2 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 0.2 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 0.3 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 0.1 0.00002211 -31.2943891051 -3.72E-09 26 DIIS/Diag. 0.22E-04 0.2 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: 34.17323455955420 Exchange-correlation energy: 0.00000000000000 Hartree-Fock Exchange energy: -6.16225952025214 Total energy: -31.29438910731777 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 0x7ff54faafea7 in ??? #1 0x7ff54faaf0dd in ??? #2 0x7ff54eefcfcf in ??? #3 0x7ff54eefcf47 in ??? #4 0x7ff54eefe8b0 in ??? #5 0x7ff54ef47906 in ??? #6 0x7ff54ef4e979 in ??? #7 0x7ff54ef4ec1d in ??? #8 0x7ff54ef52847 in ??? #9 0x7ff54ef5535c in ??? #10 0x5575e347775f in __dbcsr_ptr_util_MOD_mem_alloc_d at /workspace/cp2k/exts/dbcsr/src/data/dbcsr_ptr_util.F:343 #11 0x5575e347775f in __dbcsr_ptr_util_MOD_ensure_array_size_d at /workspace/cp2k/exts/dbcsr/src/data/dbcsr_ptr_util.F:264 #12 0x5575e346fedc in __dbcsr_data_methods_MOD_dbcsr_data_ensure_size at /workspace/cp2k/exts/dbcsr/src/data/dbcsr_data_methods.F:351 #13 0x5575e352574f in __dbcsr_block_access_MOD_dbcsr_reserve_blocks at /workspace/cp2k/exts/dbcsr/src/block/dbcsr_block_access.F:621 #14 0x5575e3678fd8 in __dbcsr_tas_base_MOD_dbcsr_tas_reserve_blocks_index at /workspace/cp2k/exts/dbcsr/src/tas/dbcsr_tas_base.F:760 #15 0x5575e360c373 in __dbcsr_tensor_block_MOD_dbcsr_t_reserve_blocks_index at /workspace/cp2k/exts/dbcsr/src/tensors/dbcsr_tensor_block.F:292 #16 0x5575e2969b42 in contract_b_l at /workspace/cp2k/src/mp2_integrals.F:1092 #17 0x5575e297de06 in __mp2_integrals_MOD_mp2_ri_gpw_compute_in at /workspace/cp2k/src/mp2_integrals.F:619 #18 0x5575e284a67d in __mp2_gpw_MOD_mp2_gpw_main at /workspace/cp2k/src/mp2_gpw.F:430 #19 0x5575e27bb75b in __mp2_MOD_mp2_main at /workspace/cp2k/src/mp2.F:692 #20 0x5575e1d308d4 in __qs_energy_MOD_qs_energies at /workspace/cp2k/src/qs_energy.F:91 #21 0x5575e165a45b in qs_forces at /workspace/cp2k/src/qs_force.F:209 #22 0x5575e165e2c7 in __qs_force_MOD_qs_calc_energy_force at /workspace/cp2k/src/qs_force.F:114 #23 0x5575e15f95ed in __force_env_methods_MOD_force_env_calc_energy_force at /workspace/cp2k/src/force_env_methods.F:271 #24 0x5575e1247ca3 in cp2k_run at /workspace/cp2k/src/start/cp2k_runs.F:347 #25 0x5575e124b4f4 in __cp2k_runs_MOD_run_input at /workspace/cp2k/src/start/cp2k_runs.F:983 #26 0x5575e122913e in cp2k at /workspace/cp2k/src/start/cp2k.F:337 #27 0x5575e11f9dce 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-2020-12-05_12-30-22/QS/regtest-mp2-stress/H2O_stress_numdiag_mme.inp.out 5 P_Mix/Diag. 0.40E+00 0.1 0.11764623 -16.5957900600 -2.39E-02 6 P_Mix/Diag. 0.40E+00 0.1 0.08308185 -16.6113636665 -1.56E-02 7 DIIS/Diag. 0.60E-02 0.0 0.07109057 -16.6212161227 -9.85E-03 8 DIIS/Diag. 0.29E-03 0.0 0.00029406 -16.6368558715 -1.56E-02 9 DIIS/Diag. 0.55E-03 0.1 0.00095445 -16.6368556886 1.83E-07 10 DIIS/Diag. 0.36E-03 0.1 0.00044916 -16.6368558954 -2.07E-07 11 DIIS/Diag. 0.56E-05 0.1 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: 12.79671142570395 Hartree energy: 18.33749127480881 Exchange-correlation energy: 0.00000000000000 Hartree-Fock Exchange energy: -3.70350827635303 Total energy: -16.63685595427000 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 0x7f4a366f2ea7 in ??? #1 0x7f4a366f20dd in ??? #2 0x7f4a35b3ffcf in ??? #3 0x7f4a35b3ff47 in ??? #4 0x7f4a35b418b0 in ??? #5 0x7f4a35b8a906 in ??? #6 0x7f4a35b91979 in ??? #7 0x7f4a35b91c1d in ??? #8 0x7f4a35b95847 in ??? #9 0x7f4a35b9835c in ??? #10 0x5616b0a6175f in __dbcsr_ptr_util_MOD_mem_alloc_d at /workspace/cp2k/exts/dbcsr/src/data/dbcsr_ptr_util.F:343 #11 0x5616b0a6175f in __dbcsr_ptr_util_MOD_ensure_array_size_d at /workspace/cp2k/exts/dbcsr/src/data/dbcsr_ptr_util.F:264 #12 0x5616b0a59edc in __dbcsr_data_methods_MOD_dbcsr_data_ensure_size at /workspace/cp2k/exts/dbcsr/src/data/dbcsr_data_methods.F:351 #13 0x5616b0b0f74f in __dbcsr_block_access_MOD_dbcsr_reserve_blocks at /workspace/cp2k/exts/dbcsr/src/block/dbcsr_block_access.F:621 #14 0x5616b0c62fd8 in __dbcsr_tas_base_MOD_dbcsr_tas_reserve_blocks_index at /workspace/cp2k/exts/dbcsr/src/tas/dbcsr_tas_base.F:760 #15 0x5616b0bf6373 in __dbcsr_tensor_block_MOD_dbcsr_t_reserve_blocks_index at /workspace/cp2k/exts/dbcsr/src/tensors/dbcsr_tensor_block.F:292 #16 0x5616aff53b42 in contract_b_l at /workspace/cp2k/src/mp2_integrals.F:1092 #17 0x5616aff67e06 in __mp2_integrals_MOD_mp2_ri_gpw_compute_in at /workspace/cp2k/src/mp2_integrals.F:619 #18 0x5616afe3467d in __mp2_gpw_MOD_mp2_gpw_main at /workspace/cp2k/src/mp2_gpw.F:430 #19 0x5616afda575b in __mp2_MOD_mp2_main at /workspace/cp2k/src/mp2.F:692 #20 0x5616af31a8d4 in __qs_energy_MOD_qs_energies at /workspace/cp2k/src/qs_energy.F:91 #21 0x5616aec4445b in qs_forces at /workspace/cp2k/src/qs_force.F:209 #22 0x5616aec482c7 in __qs_force_MOD_qs_calc_energy_force at /workspace/cp2k/src/qs_force.F:114 #23 0x5616aebe35ed in __force_env_methods_MOD_force_env_calc_energy_force at /workspace/cp2k/src/force_env_methods.F:271 #24 0x5616aea289ba in cp_eval_at_ at /workspace/cp2k/src/motion/gopt_f77_methods.F:187 #25 0x5616ae93c8e8 in __bfgs_optimizer_MOD_geoopt_bfgs at /workspace/cp2k/src/motion/bfgs_optimizer.F:269 #26 0x5616ae8f2f26 in cp_cell_opt_low at /workspace/cp2k/src/motion/cell_opt.F:132 #27 0x5616ae8f2f26 in __cell_opt_MOD_cp_cell_opt at /workspace/cp2k/src/motion/cell_opt.F:88 #28 0x5616ae832336 in cp2k_run at /workspace/cp2k/src/start/cp2k_runs.F:357 #29 0x5616ae8354f4 in __cp2k_runs_MOD_run_input at /workspace/cp2k/src/start/cp2k_runs.F:983 #30 0x5616ae81313e in cp2k at /workspace/cp2k/src/start/cp2k.F:337 #31 0x5616ae7e3dce 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-2020-12-05_12-30-22/QS/regtest-mp2-stress/H2_stress_num_mme.inp.out 3 P_Mix/Diag. 0.40E+00 0.1 0.11458654 -0.9650121517 -6.82E-02 4 P_Mix/Diag. 0.40E+00 0.1 0.07074095 -1.0073162674 -4.23E-02 5 DIIS/Diag. 0.59E-02 0.1 0.04786844 -1.0332382592 -2.59E-02 6 DIIS/Diag. 0.21E-03 0.1 0.00014453 -1.0729756102 -3.97E-02 7 DIIS/Diag. 0.64E-03 0.1 0.00018860 -1.0729755112 9.90E-08 8 DIIS/Diag. 0.51E-04 0.1 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 malloc_consolidate(): invalid chunk size Program received signal SIGABRT: Process abort signal. Backtrace for this error: #0 0x7ff4135e3ea7 in ??? #1 0x7ff4135e30dd in ??? #2 0x7ff412a30fcf in ??? #3 0x7ff412a30f47 in ??? #4 0x7ff412a328b0 in ??? #5 0x7ff412a7b906 in ??? #6 0x7ff412a82979 in ??? #7 0x7ff412a82c1d in ??? #8 0x7ff412a86847 in ??? #9 0x7ff412a8935c in ??? #10 0x55eb716a075f in __dbcsr_ptr_util_MOD_mem_alloc_d at /workspace/cp2k/exts/dbcsr/src/data/dbcsr_ptr_util.F:343 #11 0x55eb716a075f in __dbcsr_ptr_util_MOD_ensure_array_size_d at /workspace/cp2k/exts/dbcsr/src/data/dbcsr_ptr_util.F:264 #12 0x55eb71698edc in __dbcsr_data_methods_MOD_dbcsr_data_ensure_size at /workspace/cp2k/exts/dbcsr/src/data/dbcsr_data_methods.F:351 #13 0x55eb7174e74f in __dbcsr_block_access_MOD_dbcsr_reserve_blocks at /workspace/cp2k/exts/dbcsr/src/block/dbcsr_block_access.F:621 #14 0x55eb718a1fd8 in __dbcsr_tas_base_MOD_dbcsr_tas_reserve_blocks_index at /workspace/cp2k/exts/dbcsr/src/tas/dbcsr_tas_base.F:760 #15 0x55eb71835373 in __dbcsr_tensor_block_MOD_dbcsr_t_reserve_blocks_index at /workspace/cp2k/exts/dbcsr/src/tensors/dbcsr_tensor_block.F:292 #16 0x55eb70b92b42 in contract_b_l at /workspace/cp2k/src/mp2_integrals.F:1092 #17 0x55eb70ba6e06 in __mp2_integrals_MOD_mp2_ri_gpw_compute_in at /workspace/cp2k/src/mp2_integrals.F:619 #18 0x55eb70a7367d in __mp2_gpw_MOD_mp2_gpw_main at /workspace/cp2k/src/mp2_gpw.F:430 #19 0x55eb709e475b in __mp2_MOD_mp2_main at /workspace/cp2k/src/mp2.F:692 #20 0x55eb6ff598d4 in __qs_energy_MOD_qs_energies at /workspace/cp2k/src/qs_energy.F:91 #21 0x55eb6f88345b in qs_forces at /workspace/cp2k/src/qs_force.F:209 #22 0x55eb6f8872c7 in __qs_force_MOD_qs_calc_energy_force at /workspace/cp2k/src/qs_force.F:114 #23 0x55eb6f8225ed in __force_env_methods_MOD_force_env_calc_energy_force at /workspace/cp2k/src/force_env_methods.F:271 #24 0x55eb6f6679ba in cp_eval_at_ at /workspace/cp2k/src/motion/gopt_f77_methods.F:187 #25 0x55eb6f57b8e8 in __bfgs_optimizer_MOD_geoopt_bfgs at /workspace/cp2k/src/motion/bfgs_optimizer.F:269 #26 0x55eb6f531f26 in cp_cell_opt_low at /workspace/cp2k/src/motion/cell_opt.F:132 #27 0x55eb6f531f26 in __cell_opt_MOD_cp_cell_opt at /workspace/cp2k/src/motion/cell_opt.F:88 #28 0x55eb6f471336 in cp2k_run at /workspace/cp2k/src/start/cp2k_runs.F:357 #29 0x55eb6f4744f4 in __cp2k_runs_MOD_run_input at /workspace/cp2k/src/start/cp2k_runs.F:983 #30 0x55eb6f45213e in cp2k at /workspace/cp2k/src/start/cp2k.F:337 #31 0x55eb6f422dce 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-2020-12-05_12-30-22/QS/regtest-mp2-grad/H2O_MD_mme.inp.out !-----------------------------------------------------------------------------! 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 0x7fb74d376ea7 in ??? #1 0x7fb74d3760dd in ??? #2 0x7fb74c7c3fcf in ??? #3 0x7fb74c8159ac in ??? #4 0x7fb74c819847 in ??? #5 0x7fb74c81c35c in ??? #6 0x55ec83c2a75f in __dbcsr_ptr_util_MOD_mem_alloc_d at /workspace/cp2k/exts/dbcsr/src/data/dbcsr_ptr_util.F:343 #7 0x55ec83c2a75f in __dbcsr_ptr_util_MOD_ensure_array_size_d at /workspace/cp2k/exts/dbcsr/src/data/dbcsr_ptr_util.F:264 #8 0x55ec83c22edc in __dbcsr_data_methods_MOD_dbcsr_data_ensure_size at /workspace/cp2k/exts/dbcsr/src/data/dbcsr_data_methods.F:351 #9 0x55ec83cd874f in __dbcsr_block_access_MOD_dbcsr_reserve_blocks at /workspace/cp2k/exts/dbcsr/src/block/dbcsr_block_access.F:621 #10 0x55ec83e2bfd8 in __dbcsr_tas_base_MOD_dbcsr_tas_reserve_blocks_index at /workspace/cp2k/exts/dbcsr/src/tas/dbcsr_tas_base.F:760 #11 0x55ec83dbf373 in __dbcsr_tensor_block_MOD_dbcsr_t_reserve_blocks_index at /workspace/cp2k/exts/dbcsr/src/tensors/dbcsr_tensor_block.F:292 #12 0x55ec8311cb42 in contract_b_l at /workspace/cp2k/src/mp2_integrals.F:1092 #13 0x55ec83130e06 in __mp2_integrals_MOD_mp2_ri_gpw_compute_in at /workspace/cp2k/src/mp2_integrals.F:619 #14 0x55ec82ffd67d in __mp2_gpw_MOD_mp2_gpw_main at /workspace/cp2k/src/mp2_gpw.F:430 #15 0x55ec82f6e75b in __mp2_MOD_mp2_main at /workspace/cp2k/src/mp2.F:692 #16 0x55ec824e38d4 in __qs_energy_MOD_qs_energies at /workspace/cp2k/src/qs_energy.F:91 #17 0x55ec81e0d45b in qs_forces at /workspace/cp2k/src/qs_force.F:209 #18 0x55ec81e112c7 in __qs_force_MOD_qs_calc_energy_force at /workspace/cp2k/src/qs_force.F:114 #19 0x55ec81dac5ed in __force_env_methods_MOD_force_env_calc_energy_force at /workspace/cp2k/src/force_env_methods.F:271 #20 0x55ec81b0c3a4 in qs_mol_dyn_low at /workspace/cp2k/src/motion/md_run.F:371 #21 0x55ec81b0d50b in __md_run_MOD_qs_mol_dyn at /workspace/cp2k/src/motion/md_run.F:152 #22 0x55ec819fb37e in cp2k_run at /workspace/cp2k/src/start/cp2k_runs.F:378 #23 0x55ec819fe4f4 in __cp2k_runs_MOD_run_input at /workspace/cp2k/src/start/cp2k_runs.F:983 #24 0x55ec819dc13e in cp2k at /workspace/cp2k/src/start/cp2k.F:337 #25 0x55ec819acdce 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-2020-12-05_12-30-22/QS/regtest-ri-rpa/RI_RPA_H2O_Obara_Saika.inp.out Core Hamiltonian energy: 12.94802073286469 Hartree energy: 18.48292281353358 Exchange-correlation energy: -4.25279040146248 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 -------------- 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(): smallbin double linked list corrupted Program received signal SIGABRT: Process abort signal. Backtrace for this error: #0 0x7f1c94fcaea7 in ??? #1 0x7f1c94fca0dd in ??? #2 0x7f1c94417fcf in ??? #3 0x7f1c94417f47 in ??? #4 0x7f1c944198b0 in ??? #5 0x7f1c94462906 in ??? #6 0x7f1c94469979 in ??? #7 0x7f1c9446dd53 in ??? #8 0x7f1c9447035c in ??? #9 0x5630f32a1dad in __dbcsr_index_operations_MOD_dbcsr_sort_indices at /workspace/cp2k/exts/dbcsr/src/block/dbcsr_index_operations.F:614 #10 0x5630f32c1b76 in dbcsr_merge_all at /workspace/cp2k/exts/dbcsr/src/work/dbcsr_work_operations.F:1508 #11 0x5630f32ca931 in __dbcsr_work_operations_MOD_dbcsr_finalize at /workspace/cp2k/exts/dbcsr/src/work/dbcsr_work_operations.F:932 #12 0x5630f31ac5fc in __dbcsr_operations_MOD_dbcsr_filter_anytype._omp_fn.0 at /workspace/cp2k/exts/dbcsr/src/ops/dbcsr_operations.F:2010 #13 0x7f1c949efede in ??? #14 0x5630f31be8ff in __dbcsr_operations_MOD_dbcsr_filter_anytype at /workspace/cp2k/exts/dbcsr/src/ops/dbcsr_operations.F:1935 #15 0x5630f31be8ff in __dbcsr_operations_MOD_dbcsr_filter_d at /workspace/cp2k/exts/dbcsr/src/ops/dbcsr_operations.F:2865 #16 0x5630f33461fe in __dbcsr_tensor_split_MOD_dbcsr_t_split_blocks_generic at /workspace/cp2k/exts/dbcsr/src/tensors/dbcsr_tensor_split.F:276 #17 0x5630f3349aa4 in __dbcsr_tensor_split_MOD_dbcsr_t_split_blocks at /workspace/cp2k/exts/dbcsr/src/tensors/dbcsr_tensor_split.F:333 #18 0x5630f26fef07 in contract_b_l at /workspace/cp2k/src/mp2_integrals.F:1127 #19 0x5630f2712e06 in __mp2_integrals_MOD_mp2_ri_gpw_compute_in at /workspace/cp2k/src/mp2_integrals.F:619 #20 0x5630f25df67d in __mp2_gpw_MOD_mp2_gpw_main at /workspace/cp2k/src/mp2_gpw.F:430 #21 0x5630f2550c24 in __mp2_MOD_mp2_main at /workspace/cp2k/src/mp2.F:677 #22 0x5630f1ac58d4 in __qs_energy_MOD_qs_energies at /workspace/cp2k/src/qs_energy.F:91 #23 0x5630f13f3157 in __qs_force_MOD_qs_calc_energy_force at /workspace/cp2k/src/qs_force.F:117 #24 0x5630f138e5ed in __force_env_methods_MOD_force_env_calc_energy_force at /workspace/cp2k/src/force_env_methods.F:271 #25 0x5630f0fdeaec in cp2k_run at /workspace/cp2k/src/start/cp2k_runs.F:345 #26 0x5630f0fe04f4 in __cp2k_runs_MOD_run_input at /workspace/cp2k/src/start/cp2k_runs.F:983 #27 0x5630f0fbe13e in cp2k at /workspace/cp2k/src/start/cp2k.F:337 #28 0x5630f0f8edce 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-2020-12-05_12-30-22/QS/regtest-gw/G0W0_H2O_PBE0.inp.out !-----------------------------------------------------------------------------! !-----------------------------------------------------------------------------! 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]: 249 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]: 383 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 0x7f734cba0ea7 in ??? #1 0x7f734cba00dd in ??? #2 0x7f734bfedfcf in ??? #3 0x7f734bfedf47 in ??? #4 0x7f734bfef8b0 in ??? #5 0x7f734c038906 in ??? #6 0x7f734c03f979 in ??? #7 0x7f734c03fc1d in ??? #8 0x7f734c043847 in ??? #9 0x7f734c04635c in ??? #10 0x55dc7d81f75f in __dbcsr_ptr_util_MOD_mem_alloc_d at /workspace/cp2k/exts/dbcsr/src/data/dbcsr_ptr_util.F:343 #11 0x55dc7d81f75f in __dbcsr_ptr_util_MOD_ensure_array_size_d at /workspace/cp2k/exts/dbcsr/src/data/dbcsr_ptr_util.F:264 #12 0x55dc7d817edc in __dbcsr_data_methods_MOD_dbcsr_data_ensure_size at /workspace/cp2k/exts/dbcsr/src/data/dbcsr_data_methods.F:351 #13 0x55dc7d8cd74f in __dbcsr_block_access_MOD_dbcsr_reserve_blocks at /workspace/cp2k/exts/dbcsr/src/block/dbcsr_block_access.F:621 #14 0x55dc7da20fd8 in __dbcsr_tas_base_MOD_dbcsr_tas_reserve_blocks_index at /workspace/cp2k/exts/dbcsr/src/tas/dbcsr_tas_base.F:760 #15 0x55dc7d9b4373 in __dbcsr_tensor_block_MOD_dbcsr_t_reserve_blocks_index at /workspace/cp2k/exts/dbcsr/src/tensors/dbcsr_tensor_block.F:292 #16 0x55dc7d9b4fd3 in __dbcsr_tensor_block_MOD_dbcsr_t_reserve_blocks_index_array at /workspace/cp2k/exts/dbcsr/src/tensors/dbcsr_tensor_block.F:257 #17 0x55dc7d957019 in __dbcsr_tensor_split_MOD_dbcsr_t_split_blocks_generic at /workspace/cp2k/exts/dbcsr/src/tensors/dbcsr_tensor_split.F:219 #18 0x55dc7d95caa4 in __dbcsr_tensor_split_MOD_dbcsr_t_split_blocks at /workspace/cp2k/exts/dbcsr/src/tensors/dbcsr_tensor_split.F:333 #19 0x55dc7cd11f07 in contract_b_l at /workspace/cp2k/src/mp2_integrals.F:1127 #20 0x55dc7cd25e06 in __mp2_integrals_MOD_mp2_ri_gpw_compute_in at /workspace/cp2k/src/mp2_integrals.F:619 #21 0x55dc7cbf267d in __mp2_gpw_MOD_mp2_gpw_main at /workspace/cp2k/src/mp2_gpw.F:430 #22 0x55dc7cb63c24 in __mp2_MOD_mp2_main at /workspace/cp2k/src/mp2.F:677 #23 0x55dc7c0d88d4 in __qs_energy_MOD_qs_energies at /workspace/cp2k/src/qs_energy.F:91 #24 0x55dc7ba06157 in __qs_force_MOD_qs_calc_energy_force at /workspace/cp2k/src/qs_force.F:117 #25 0x55dc7b9a15ed in __force_env_methods_MOD_force_env_calc_energy_force at /workspace/cp2k/src/force_env_methods.F:271 #26 0x55dc7b5f1aec in cp2k_run at /workspace/cp2k/src/start/cp2k_runs.F:345 #27 0x55dc7b5f34f4 in __cp2k_runs_MOD_run_input at /workspace/cp2k/src/start/cp2k_runs.F:983 #28 0x55dc7b5d113e in cp2k at /workspace/cp2k/src/start/cp2k.F:337 #29 0x55dc7b5a1dce 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-2020-12-05_12-30-22/QS/regtest-gw/G0W0_H2O_PBE0_ADMM.inp.out # 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]: 249 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]: 384 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 0x7f8e19bdfea7 in ??? #1 0x7f8e19bdf0dd in ??? #2 0x7f8e1902cfcf in ??? #3 0x7f8e1902cf47 in ??? #4 0x7f8e1902e8b0 in ??? #5 0x7f8e19077906 in ??? #6 0x7f8e1907e979 in ??? #7 0x7f8e1907ec1d in ??? #8 0x7f8e19082847 in ??? #9 0x7f8e1908535c in ??? #10 0x55deb2e6f75f in __dbcsr_ptr_util_MOD_mem_alloc_d at /workspace/cp2k/exts/dbcsr/src/data/dbcsr_ptr_util.F:343 #11 0x55deb2e6f75f in __dbcsr_ptr_util_MOD_ensure_array_size_d at /workspace/cp2k/exts/dbcsr/src/data/dbcsr_ptr_util.F:264 #12 0x55deb2e67edc in __dbcsr_data_methods_MOD_dbcsr_data_ensure_size at /workspace/cp2k/exts/dbcsr/src/data/dbcsr_data_methods.F:351 #13 0x55deb2f1d74f in __dbcsr_block_access_MOD_dbcsr_reserve_blocks at /workspace/cp2k/exts/dbcsr/src/block/dbcsr_block_access.F:621 #14 0x55deb3070fd8 in __dbcsr_tas_base_MOD_dbcsr_tas_reserve_blocks_index at /workspace/cp2k/exts/dbcsr/src/tas/dbcsr_tas_base.F:760 #15 0x55deb3004373 in __dbcsr_tensor_block_MOD_dbcsr_t_reserve_blocks_index at /workspace/cp2k/exts/dbcsr/src/tensors/dbcsr_tensor_block.F:292 #16 0x55deb2361b42 in contract_b_l at /workspace/cp2k/src/mp2_integrals.F:1092 #17 0x55deb2375e06 in __mp2_integrals_MOD_mp2_ri_gpw_compute_in at /workspace/cp2k/src/mp2_integrals.F:619 #18 0x55deb224267d in __mp2_gpw_MOD_mp2_gpw_main at /workspace/cp2k/src/mp2_gpw.F:430 #19 0x55deb21b3c24 in __mp2_MOD_mp2_main at /workspace/cp2k/src/mp2.F:677 #20 0x55deb17288d4 in __qs_energy_MOD_qs_energies at /workspace/cp2k/src/qs_energy.F:91 #21 0x55deb1056157 in __qs_force_MOD_qs_calc_energy_force at /workspace/cp2k/src/qs_force.F:117 #22 0x55deb0ff15ed in __force_env_methods_MOD_force_env_calc_energy_force at /workspace/cp2k/src/force_env_methods.F:271 #23 0x55deb0c41aec in cp2k_run at /workspace/cp2k/src/start/cp2k_runs.F:345 #24 0x55deb0c434f4 in __cp2k_runs_MOD_run_input at /workspace/cp2k/src/start/cp2k_runs.F:983 #25 0x55deb0c2113e in cp2k at /workspace/cp2k/src/start/cp2k.F:337 #26 0x55deb0bf1dce 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-2020-12-05_12-30-22/QS/regtest-gw/evGW_H2O_PBE.inp.out Total energy: -17.15486303060049 !-----------------------------------------------------------------------------! 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]: 99 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]: 236 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 0x7ff2e48a5ea7 in ??? #1 0x7ff2e48a50dd in ??? #2 0x7ff2e3cf2fcf in ??? #3 0x7ff2e3cf2f47 in ??? #4 0x7ff2e3cf48b0 in ??? #5 0x7ff2e3d3d906 in ??? #6 0x7ff2e3d44979 in ??? #7 0x7ff2e3d44b33 in ??? #8 0x7ff2e3d48847 in ??? #9 0x7ff2e3d4b35c in ??? #10 0x555755021869 in reshape_mm_compatible at /workspace/cp2k/exts/dbcsr/src/tensors/dbcsr_tensor.F:1351 #11 0x55575502caea in dbcsr_t_contract_expert at /workspace/cp2k/exts/dbcsr/src/tensors/dbcsr_tensor.F:836 #12 0x55575503575d in __dbcsr_tensor_MOD_dbcsr_t_contract at /workspace/cp2k/exts/dbcsr/src/tensors/dbcsr_tensor.F:534 #13 0x55575443615f in contract_b_l at /workspace/cp2k/src/mp2_integrals.F:1135 #14 0x555754449e06 in __mp2_integrals_MOD_mp2_ri_gpw_compute_in at /workspace/cp2k/src/mp2_integrals.F:619 #15 0x55575431667d in __mp2_gpw_MOD_mp2_gpw_main at /workspace/cp2k/src/mp2_gpw.F:430 #16 0x555754287c24 in __mp2_MOD_mp2_main at /workspace/cp2k/src/mp2.F:677 #17 0x5557537fc8d4 in __qs_energy_MOD_qs_energies at /workspace/cp2k/src/qs_energy.F:91 #18 0x55575312a157 in __qs_force_MOD_qs_calc_energy_force at /workspace/cp2k/src/qs_force.F:117 #19 0x5557530c55ed in __force_env_methods_MOD_force_env_calc_energy_force at /workspace/cp2k/src/force_env_methods.F:271 #20 0x555752d15aec in cp2k_run at /workspace/cp2k/src/start/cp2k_runs.F:345 #21 0x555752d174f4 in __cp2k_runs_MOD_run_input at /workspace/cp2k/src/start/cp2k_runs.F:983 #22 0x555752cf513e in cp2k at /workspace/cp2k/src/start/cp2k.F:337 #23 0x555752cc5dce 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-2020-12-05_12-30-22/QS/regtest-gw/evGW_H2O_PBE_Fermi_level_offset.inp.out Overlap energy of the core charge distribution: 0.00000006273741 Self energy of the core charge distribution: -44.34715499673765 Core Hamiltonian energy: 12.93796556631646 Hartree energy: 18.49511170835168 Exchange-correlation energy: -3.26215857516410 Hartree-Fock Exchange energy: -0.98654446759632 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]: 274 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]: 403 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 0x7f044b0d9ea7 in ??? #1 0x7f044b0d90dd in ??? #2 0x7f044a526fcf in ??? #3 0x7f044a526f47 in ??? #4 0x7f044a5288b0 in ??? #5 0x7f044a571906 in ??? #6 0x7f044a578979 in ??? #7 0x7f044a578c1d in ??? #8 0x7f044a57c847 in ??? #9 0x7f044a57f35c in ??? #10 0x556cab2f8dec in __mp2_integrals_MOD_mp2_ri_gpw_compute_in at /workspace/cp2k/src/mp2_integrals.F:869 #11 0x556cab1c467d in __mp2_gpw_MOD_mp2_gpw_main at /workspace/cp2k/src/mp2_gpw.F:430 #12 0x556cab135c24 in __mp2_MOD_mp2_main at /workspace/cp2k/src/mp2.F:677 #13 0x556caa6aa8d4 in __qs_energy_MOD_qs_energies at /workspace/cp2k/src/qs_energy.F:91 #14 0x556ca9fd8157 in __qs_force_MOD_qs_calc_energy_force at /workspace/cp2k/src/qs_force.F:117 #15 0x556ca9f735ed in __force_env_methods_MOD_force_env_calc_energy_force at /workspace/cp2k/src/force_env_methods.F:271 #16 0x556ca9bc3aec in cp2k_run at /workspace/cp2k/src/start/cp2k_runs.F:345 #17 0x556ca9bc54f4 in __cp2k_runs_MOD_run_input at /workspace/cp2k/src/start/cp2k_runs.F:983 #18 0x556ca9ba313e in cp2k at /workspace/cp2k/src/start/cp2k.F:337 #19 0x556ca9b73dce 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-2020-12-05_12-30-22/QS/regtest-gw/evGW_OH_PBE.inp.out Ideal and single determinant S**2 : 0.750000 0.751493 !-----------------------------------------------------------------------------! 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]: 106 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]: 245 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 Program received signal SIGSEGV: Segmentation fault - invalid memory reference. Backtrace for this error: #0 0x7f7938014ea7 in ??? #1 0x7f79380140dd in ??? #2 0x7f7937461fcf in ??? #3 0x7f79374bb168 in ??? #4 0x55dd9263656e in __dbcsr_array_list_methods_MOD_destroy_array_list at /workspace/cp2k/exts/dbcsr/src/tensors/dbcsr_array_list_methods.F:141 #5 0x55dd926ad274 in __dbcsr_tensor_block_MOD_dbcsr_t_iterator_stop at /workspace/cp2k/exts/dbcsr/src/tensors/dbcsr_tensor_block.F:192 #6 0x55dd9267d280 in __dbcsr_tensor_reshape_MOD_dbcsr_t_reshape at /workspace/cp2k/exts/dbcsr/src/tensors/dbcsr_tensor_reshape.F:123 #7 0x55dd925e7401 in dbcsr_t_copy_expert at /workspace/cp2k/exts/dbcsr/src/tensors/dbcsr_tensor.F:246 #8 0x55dd925ec42e in dbcsr_t_remap at /workspace/cp2k/exts/dbcsr/src/tensors/dbcsr_tensor.F:1698 #9 0x55dd925f3f10 in reshape_mm_compatible at /workspace/cp2k/exts/dbcsr/src/tensors/dbcsr_tensor.F:1336 #10 0x55dd92600aea in dbcsr_t_contract_expert at /workspace/cp2k/exts/dbcsr/src/tensors/dbcsr_tensor.F:836 #11 0x55dd9260975d in __dbcsr_tensor_MOD_dbcsr_t_contract at /workspace/cp2k/exts/dbcsr/src/tensors/dbcsr_tensor.F:534 #12 0x55dd91a0a15f in contract_b_l at /workspace/cp2k/src/mp2_integrals.F:1135 #13 0x55dd91a1de06 in __mp2_integrals_MOD_mp2_ri_gpw_compute_in at /workspace/cp2k/src/mp2_integrals.F:619 #14 0x55dd918ea67d in __mp2_gpw_MOD_mp2_gpw_main at /workspace/cp2k/src/mp2_gpw.F:430 #15 0x55dd9185bc24 in __mp2_MOD_mp2_main at /workspace/cp2k/src/mp2.F:677 #16 0x55dd90dd08d4 in __qs_energy_MOD_qs_energies at /workspace/cp2k/src/qs_energy.F:91 #17 0x55dd906fe157 in __qs_force_MOD_qs_calc_energy_force at /workspace/cp2k/src/qs_force.F:117 #18 0x55dd906995ed in __force_env_methods_MOD_force_env_calc_energy_force at /workspace/cp2k/src/force_env_methods.F:271 #19 0x55dd902e9aec in cp2k_run at /workspace/cp2k/src/start/cp2k_runs.F:345 #20 0x55dd902eb4f4 in __cp2k_runs_MOD_run_input at /workspace/cp2k/src/start/cp2k_runs.F:983 #21 0x55dd902c913e in cp2k at /workspace/cp2k/src/start/cp2k.F:337 #22 0x55dd90299dce 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-2020-12-05_12-30-22/QS/regtest-gw/evGW_H2O_PBE_RI_HFX.inp.out 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: -17.15486303060049 !-----------------------------------------------------------------------------! 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 Program received signal SIGSEGV: Segmentation fault - invalid memory reference. Backtrace for this error: #0 0x7f8c177a6ea7 in ??? #1 0x7f8c177a60dd in ??? #2 0x7f8c16bf3fcf in ??? #3 0x7f8c16c49d00 in ??? #4 0x7f8c16c4c35c in ??? #5 0x5575ec27cf3d in callgraph_set_hashed at /workspace/cp2k/src/common/callgraph.F:17 #6 0x5575ec27d63f in __callgraph_MOD_callgraph_set at /workspace/cp2k/src/common/callgraph.F:17 #7 0x5575ec2240f7 in __timings_MOD_timestop_handler at /workspace/cp2k/src/common/timings.F:365 #8 0x5575ec358c15 in __dbcsr_mpiwrap_MOD_mp_cart_sub at /workspace/cp2k/exts/dbcsr/src/mpi/dbcsr_mpiwrap.F:1059 #9 0x5575ec35a90b in __dbcsr_mp_methods_MOD_dbcsr_mp_grid_setup at /workspace/cp2k/exts/dbcsr/src/mpi/dbcsr_mp_methods.F:196 #10 0x5575ec3a5e71 in __dbcsr_mm_3d_MOD_make_layers_3d_c_reduction at /workspace/cp2k/exts/dbcsr/src/mm/dbcsr_mm_3d.F:1044 #11 0x5575ec383ddc in __dbcsr_mm_MOD_dbcsr_multiply_generic at /workspace/cp2k/exts/dbcsr/src/mm/dbcsr_mm.F:579 #12 0x5575ec55d8dc in __dbcsr_tas_mm_MOD_dbcsr_tas_multiply at /workspace/cp2k/exts/dbcsr/src/tas/dbcsr_tas_mm.F:585 #13 0x5575ec5624a4 in __dbcsr_tas_mm_MOD_dbcsr_tas_result_index at /workspace/cp2k/exts/dbcsr/src/tas/dbcsr_tas_mm.F:1386 #14 0x5575ec55e2e5 in __dbcsr_tas_mm_MOD_dbcsr_tas_multiply at /workspace/cp2k/exts/dbcsr/src/tas/dbcsr_tas_mm.F:259 #15 0x5575ec462f66 in dbcsr_t_contract_expert at /workspace/cp2k/exts/dbcsr/src/tensors/dbcsr_tensor.F:904 #16 0x5575ec46875d in __dbcsr_tensor_MOD_dbcsr_t_contract at /workspace/cp2k/exts/dbcsr/src/tensors/dbcsr_tensor.F:534 #17 0x5575eb86915f in contract_b_l at /workspace/cp2k/src/mp2_integrals.F:1135 #18 0x5575eb87ce06 in __mp2_integrals_MOD_mp2_ri_gpw_compute_in at /workspace/cp2k/src/mp2_integrals.F:619 #19 0x5575eb74967d in __mp2_gpw_MOD_mp2_gpw_main at /workspace/cp2k/src/mp2_gpw.F:430 #20 0x5575eb6bac24 in __mp2_MOD_mp2_main at /workspace/cp2k/src/mp2.F:677 #21 0x5575eac2f8d4 in __qs_energy_MOD_qs_energies at /workspace/cp2k/src/qs_energy.F:91 #22 0x5575ea55d157 in __qs_force_MOD_qs_calc_energy_force at /workspace/cp2k/src/qs_force.F:117 #23 0x5575ea4f85ed in __force_env_methods_MOD_force_env_calc_energy_force at /workspace/cp2k/src/force_env_methods.F:271 #24 0x5575ea148aec in cp2k_run at /workspace/cp2k/src/start/cp2k_runs.F:345 #25 0x5575ea14a4f4 in __cp2k_runs_MOD_run_input at /workspace/cp2k/src/start/cp2k_runs.F:983 #26 0x5575ea12813e in cp2k at /workspace/cp2k/src/start/cp2k.F:337 #27 0x5575ea0f8dce 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-2020-12-05_12-30-22/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]: 86 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]: 229 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 0x7fb48352aea7 in ??? #1 0x7fb48352a0dd in ??? #2 0x7fb482977fcf in ??? #3 0x7fb482977f47 in ??? #4 0x7fb4829798b0 in ??? #5 0x7fb4829c2906 in ??? #6 0x7fb4829c9979 in ??? #7 0x7fb4829c9c1d in ??? #8 0x7fb4829cd847 in ??? #9 0x7fb4829d035c in ??? #10 0x562c8450275f in __dbcsr_ptr_util_MOD_mem_alloc_d at /workspace/cp2k/exts/dbcsr/src/data/dbcsr_ptr_util.F:343 #11 0x562c8450275f in __dbcsr_ptr_util_MOD_ensure_array_size_d at /workspace/cp2k/exts/dbcsr/src/data/dbcsr_ptr_util.F:264 #12 0x562c844faedc in __dbcsr_data_methods_MOD_dbcsr_data_ensure_size at /workspace/cp2k/exts/dbcsr/src/data/dbcsr_data_methods.F:351 #13 0x562c845b074f in __dbcsr_block_access_MOD_dbcsr_reserve_blocks at /workspace/cp2k/exts/dbcsr/src/block/dbcsr_block_access.F:621 #14 0x562c84703fd8 in __dbcsr_tas_base_MOD_dbcsr_tas_reserve_blocks_index at /workspace/cp2k/exts/dbcsr/src/tas/dbcsr_tas_base.F:760 #15 0x562c84697373 in __dbcsr_tensor_block_MOD_dbcsr_t_reserve_blocks_index at /workspace/cp2k/exts/dbcsr/src/tensors/dbcsr_tensor_block.F:292 #16 0x562c839f4b42 in contract_b_l at /workspace/cp2k/src/mp2_integrals.F:1092 #17 0x562c83a08e06 in __mp2_integrals_MOD_mp2_ri_gpw_compute_in at /workspace/cp2k/src/mp2_integrals.F:619 #18 0x562c838d567d in __mp2_gpw_MOD_mp2_gpw_main at /workspace/cp2k/src/mp2_gpw.F:430 #19 0x562c83846c24 in __mp2_MOD_mp2_main at /workspace/cp2k/src/mp2.F:677 #20 0x562c82dbb8d4 in __qs_energy_MOD_qs_energies at /workspace/cp2k/src/qs_energy.F:91 #21 0x562c826e9157 in __qs_force_MOD_qs_calc_energy_force at /workspace/cp2k/src/qs_force.F:117 #22 0x562c826845ed in __force_env_methods_MOD_force_env_calc_energy_force at /workspace/cp2k/src/force_env_methods.F:271 #23 0x562c822d4aec in cp2k_run at /workspace/cp2k/src/start/cp2k_runs.F:345 #24 0x562c822d64f4 in __cp2k_runs_MOD_run_input at /workspace/cp2k/src/start/cp2k_runs.F:983 #25 0x562c822b413e in cp2k at /workspace/cp2k/src/start/cp2k.F:337 #26 0x562c82284dce 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-2020-12-05_12-30-22/QS/regtest-gw/G0W0_H2O_PBE_pade.inp.out Total energy: -17.15486303060049 !-----------------------------------------------------------------------------! 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]: 99 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]: 237 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 0x7fd4a28d5ea7 in ??? #1 0x7fd4a28d50dd in ??? #2 0x7fd4a1d22fcf in ??? #3 0x7fd4a1d749ac in ??? #4 0x7fd4a1d78847 in ??? #5 0x7fd4a1d7b35c in ??? #6 0x557da53b875f in __dbcsr_ptr_util_MOD_mem_alloc_d at /workspace/cp2k/exts/dbcsr/src/data/dbcsr_ptr_util.F:343 #7 0x557da53b875f in __dbcsr_ptr_util_MOD_ensure_array_size_d at /workspace/cp2k/exts/dbcsr/src/data/dbcsr_ptr_util.F:264 #8 0x557da53b0edc in __dbcsr_data_methods_MOD_dbcsr_data_ensure_size at /workspace/cp2k/exts/dbcsr/src/data/dbcsr_data_methods.F:351 #9 0x557da546674f in __dbcsr_block_access_MOD_dbcsr_reserve_blocks at /workspace/cp2k/exts/dbcsr/src/block/dbcsr_block_access.F:621 #10 0x557da55b9fd8 in __dbcsr_tas_base_MOD_dbcsr_tas_reserve_blocks_index at /workspace/cp2k/exts/dbcsr/src/tas/dbcsr_tas_base.F:760 #11 0x557da554d373 in __dbcsr_tensor_block_MOD_dbcsr_t_reserve_blocks_index at /workspace/cp2k/exts/dbcsr/src/tensors/dbcsr_tensor_block.F:292 #12 0x557da48aab42 in contract_b_l at /workspace/cp2k/src/mp2_integrals.F:1092 #13 0x557da48bee06 in __mp2_integrals_MOD_mp2_ri_gpw_compute_in at /workspace/cp2k/src/mp2_integrals.F:619 #14 0x557da478b67d in __mp2_gpw_MOD_mp2_gpw_main at /workspace/cp2k/src/mp2_gpw.F:430 #15 0x557da46fcc24 in __mp2_MOD_mp2_main at /workspace/cp2k/src/mp2.F:677 #16 0x557da3c718d4 in __qs_energy_MOD_qs_energies at /workspace/cp2k/src/qs_energy.F:91 #17 0x557da359f157 in __qs_force_MOD_qs_calc_energy_force at /workspace/cp2k/src/qs_force.F:117 #18 0x557da353a5ed in __force_env_methods_MOD_force_env_calc_energy_force at /workspace/cp2k/src/force_env_methods.F:271 #19 0x557da318aaec in cp2k_run at /workspace/cp2k/src/start/cp2k_runs.F:345 #20 0x557da318c4f4 in __cp2k_runs_MOD_run_input at /workspace/cp2k/src/start/cp2k_runs.F:983 #21 0x557da316a13e in cp2k at /workspace/cp2k/src/start/cp2k.F:337 #22 0x557da313adce 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-2020-12-05_12-30-22/QS/regtest-gw/evGW_OH_PBE_svd.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 !-----------------------------------------------------------------------------! 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]: 107 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]: 244 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 0x7f561da51ea7 in ??? #1 0x7f561da510dd in ??? #2 0x7f561ce9efcf in ??? #3 0x7f561ce9ef47 in ??? #4 0x7f561cea08b0 in ??? #5 0x7f561cee9906 in ??? #6 0x7f561cef0979 in ??? #7 0x7f561cef0c1d in ??? #8 0x7f561cef4847 in ??? #9 0x7f561cef735c in ??? #10 0x55648699f75f in __dbcsr_ptr_util_MOD_mem_alloc_d at /workspace/cp2k/exts/dbcsr/src/data/dbcsr_ptr_util.F:343 #11 0x55648699f75f in __dbcsr_ptr_util_MOD_ensure_array_size_d at /workspace/cp2k/exts/dbcsr/src/data/dbcsr_ptr_util.F:264 #12 0x556486997edc in __dbcsr_data_methods_MOD_dbcsr_data_ensure_size at /workspace/cp2k/exts/dbcsr/src/data/dbcsr_data_methods.F:351 #13 0x556486a4d74f in __dbcsr_block_access_MOD_dbcsr_reserve_blocks at /workspace/cp2k/exts/dbcsr/src/block/dbcsr_block_access.F:621 #14 0x556486ba0fd8 in __dbcsr_tas_base_MOD_dbcsr_tas_reserve_blocks_index at /workspace/cp2k/exts/dbcsr/src/tas/dbcsr_tas_base.F:760 #15 0x556486b34373 in __dbcsr_tensor_block_MOD_dbcsr_t_reserve_blocks_index at /workspace/cp2k/exts/dbcsr/src/tensors/dbcsr_tensor_block.F:292 #16 0x556486b350a9 in __dbcsr_tensor_block_MOD_dbcsr_t_reserve_blocks_index_array at /workspace/cp2k/exts/dbcsr/src/tensors/dbcsr_tensor_block.F:257 #17 0x556486ad7019 in __dbcsr_tensor_split_MOD_dbcsr_t_split_blocks_generic at /workspace/cp2k/exts/dbcsr/src/tensors/dbcsr_tensor_split.F:219 #18 0x556486adca64 in __dbcsr_tensor_split_MOD_dbcsr_t_split_blocks at /workspace/cp2k/exts/dbcsr/src/tensors/dbcsr_tensor_split.F:333 #19 0x556485e91ed7 in contract_b_l at /workspace/cp2k/src/mp2_integrals.F:1126 #20 0x556485ea5e06 in __mp2_integrals_MOD_mp2_ri_gpw_compute_in at /workspace/cp2k/src/mp2_integrals.F:619 #21 0x556485d7267d in __mp2_gpw_MOD_mp2_gpw_main at /workspace/cp2k/src/mp2_gpw.F:430 #22 0x556485ce3c24 in __mp2_MOD_mp2_main at /workspace/cp2k/src/mp2.F:677 #23 0x5564852588d4 in __qs_energy_MOD_qs_energies at /workspace/cp2k/src/qs_energy.F:91 #24 0x556484b86157 in __qs_force_MOD_qs_calc_energy_force at /workspace/cp2k/src/qs_force.F:117 #25 0x556484b215ed in __force_env_methods_MOD_force_env_calc_energy_force at /workspace/cp2k/src/force_env_methods.F:271 #26 0x556484771aec in cp2k_run at /workspace/cp2k/src/start/cp2k_runs.F:345 #27 0x5564847734f4 in __cp2k_runs_MOD_run_input at /workspace/cp2k/src/start/cp2k_runs.F:983 #28 0x55648475113e in cp2k at /workspace/cp2k/src/start/cp2k.F:337 #29 0x556484721dce 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-2020-12-05_12-30-22/QS/regtest-gw/evGW_H2O_PBE_RI_HFX_svd.inp.out Exchange-correlation energy: -4.25067772654937 Total energy: -17.15486303060049 !-----------------------------------------------------------------------------! 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 0x7f14c99baea7 in ??? #1 0x7f14c99ba0dd in ??? #2 0x7f14c8e07fcf in ??? #3 0x7f14c8e07f47 in ??? #4 0x7f14c8e098b0 in ??? #5 0x7f14c8e52906 in ??? #6 0x7f14c8e59979 in ??? #7 0x7f14c8e59c1d in ??? #8 0x7f14c8e5d847 in ??? #9 0x7f14c8e6035c in ??? #10 0x563de504275f in __dbcsr_ptr_util_MOD_mem_alloc_d at /workspace/cp2k/exts/dbcsr/src/data/dbcsr_ptr_util.F:343 #11 0x563de504275f in __dbcsr_ptr_util_MOD_ensure_array_size_d at /workspace/cp2k/exts/dbcsr/src/data/dbcsr_ptr_util.F:264 #12 0x563de503aedc in __dbcsr_data_methods_MOD_dbcsr_data_ensure_size at /workspace/cp2k/exts/dbcsr/src/data/dbcsr_data_methods.F:351 #13 0x563de50f074f in __dbcsr_block_access_MOD_dbcsr_reserve_blocks at /workspace/cp2k/exts/dbcsr/src/block/dbcsr_block_access.F:621 #14 0x563de5243fd8 in __dbcsr_tas_base_MOD_dbcsr_tas_reserve_blocks_index at /workspace/cp2k/exts/dbcsr/src/tas/dbcsr_tas_base.F:760 #15 0x563de51d7373 in __dbcsr_tensor_block_MOD_dbcsr_t_reserve_blocks_index at /workspace/cp2k/exts/dbcsr/src/tensors/dbcsr_tensor_block.F:292 #16 0x563de51d80a9 in __dbcsr_tensor_block_MOD_dbcsr_t_reserve_blocks_index_array at /workspace/cp2k/exts/dbcsr/src/tensors/dbcsr_tensor_block.F:257 #17 0x563de517a019 in __dbcsr_tensor_split_MOD_dbcsr_t_split_blocks_generic at /workspace/cp2k/exts/dbcsr/src/tensors/dbcsr_tensor_split.F:219 #18 0x563de517fa64 in __dbcsr_tensor_split_MOD_dbcsr_t_split_blocks at /workspace/cp2k/exts/dbcsr/src/tensors/dbcsr_tensor_split.F:333 #19 0x563de4534ed7 in contract_b_l at /workspace/cp2k/src/mp2_integrals.F:1126 #20 0x563de4548e06 in __mp2_integrals_MOD_mp2_ri_gpw_compute_in at /workspace/cp2k/src/mp2_integrals.F:619 #21 0x563de441567d in __mp2_gpw_MOD_mp2_gpw_main at /workspace/cp2k/src/mp2_gpw.F:430 #22 0x563de4386c24 in __mp2_MOD_mp2_main at /workspace/cp2k/src/mp2.F:677 #23 0x563de38fb8d4 in __qs_energy_MOD_qs_energies at /workspace/cp2k/src/qs_energy.F:91 #24 0x563de3229157 in __qs_force_MOD_qs_calc_energy_force at /workspace/cp2k/src/qs_force.F:117 #25 0x563de31c45ed in __force_env_methods_MOD_force_env_calc_energy_force at /workspace/cp2k/src/force_env_methods.F:271 #26 0x563de2e14aec in cp2k_run at /workspace/cp2k/src/start/cp2k_runs.F:345 #27 0x563de2e164f4 in __cp2k_runs_MOD_run_input at /workspace/cp2k/src/start/cp2k_runs.F:983 #28 0x563de2df413e in cp2k at /workspace/cp2k/src/start/cp2k.F:337 #29 0x563de2dc4dce 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-2020-12-05_12-30-22/QS/regtest-gw/scGW0_H2O_PBE.inp.out Total energy: -17.15486303060049 !-----------------------------------------------------------------------------! 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]: 99 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]: 236 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 0x7f8901b9bea7 in ??? #1 0x7f8901b9b0dd in ??? #2 0x7f8900fe8fcf in ??? #3 0x7f890103a9ac in ??? #4 0x7f890103e847 in ??? #5 0x7f890104135c in ??? #6 0x564b3a60e75f in __dbcsr_ptr_util_MOD_mem_alloc_d at /workspace/cp2k/exts/dbcsr/src/data/dbcsr_ptr_util.F:343 #7 0x564b3a60e75f in __dbcsr_ptr_util_MOD_ensure_array_size_d at /workspace/cp2k/exts/dbcsr/src/data/dbcsr_ptr_util.F:264 #8 0x564b3a606edc in __dbcsr_data_methods_MOD_dbcsr_data_ensure_size at /workspace/cp2k/exts/dbcsr/src/data/dbcsr_data_methods.F:351 #9 0x564b3a6bc74f in __dbcsr_block_access_MOD_dbcsr_reserve_blocks at /workspace/cp2k/exts/dbcsr/src/block/dbcsr_block_access.F:621 #10 0x564b3a80ffd8 in __dbcsr_tas_base_MOD_dbcsr_tas_reserve_blocks_index at /workspace/cp2k/exts/dbcsr/src/tas/dbcsr_tas_base.F:760 #11 0x564b3a7a3373 in __dbcsr_tensor_block_MOD_dbcsr_t_reserve_blocks_index at /workspace/cp2k/exts/dbcsr/src/tensors/dbcsr_tensor_block.F:292 #12 0x564b39b00b42 in contract_b_l at /workspace/cp2k/src/mp2_integrals.F:1092 #13 0x564b39b14e06 in __mp2_integrals_MOD_mp2_ri_gpw_compute_in at /workspace/cp2k/src/mp2_integrals.F:619 #14 0x564b399e167d in __mp2_gpw_MOD_mp2_gpw_main at /workspace/cp2k/src/mp2_gpw.F:430 #15 0x564b39952c24 in __mp2_MOD_mp2_main at /workspace/cp2k/src/mp2.F:677 #16 0x564b38ec78d4 in __qs_energy_MOD_qs_energies at /workspace/cp2k/src/qs_energy.F:91 #17 0x564b387f5157 in __qs_force_MOD_qs_calc_energy_force at /workspace/cp2k/src/qs_force.F:117 #18 0x564b387905ed in __force_env_methods_MOD_force_env_calc_energy_force at /workspace/cp2k/src/force_env_methods.F:271 #19 0x564b383e0aec in cp2k_run at /workspace/cp2k/src/start/cp2k_runs.F:345 #20 0x564b383e24f4 in __cp2k_runs_MOD_run_input at /workspace/cp2k/src/start/cp2k_runs.F:983 #21 0x564b383c013e in cp2k at /workspace/cp2k/src/start/cp2k.F:337 #22 0x564b38390dce 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-2020-12-05_12-30-22/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: 9.20102666057609 Hartree energy: 11.96220592868920 Exchange-correlation energy: -4.09545810240510 Total energy: -12.42317262100685 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 0x7fb267bceea7 in ??? #1 0x7fb267bce0dd in ??? #2 0x7fb26701bfcf in ??? #3 0x7fb26701bf47 in ??? #4 0x7fb26701d8b0 in ??? #5 0x7fb267066906 in ??? #6 0x7fb26706d979 in ??? #7 0x7fb26706dc1d in ??? #8 0x7fb267071847 in ??? #9 0x7fb26707435c in ??? #10 0x5560fd10f580 in __dbcsr_tensor_split_MOD_dbcsr_t_split_blocks_generic at /workspace/cp2k/exts/dbcsr/src/tensors/dbcsr_tensor_split.F:194 #11 0x5560fd114a03 in __dbcsr_tensor_split_MOD_dbcsr_t_make_compatible_blocks at /workspace/cp2k/exts/dbcsr/src/tensors/dbcsr_tensor_split.F:597 #12 0x5560fd0a9104 in dbcsr_t_copy_expert at /workspace/cp2k/exts/dbcsr/src/tensors/dbcsr_tensor.F:207 #13 0x5560fd0cb6ec in __dbcsr_tensor_MOD_dbcsr_t_copy at /workspace/cp2k/exts/dbcsr/src/tensors/dbcsr_tensor.F:135 #14 0x5560fc4e4530 in __mp2_integrals_MOD_mp2_ri_gpw_compute_in at /workspace/cp2k/src/mp2_integrals.F:905 #15 0x5560fc3ab67d in __mp2_gpw_MOD_mp2_gpw_main at /workspace/cp2k/src/mp2_gpw.F:430 #16 0x5560fc31cc24 in __mp2_MOD_mp2_main at /workspace/cp2k/src/mp2.F:677 #17 0x5560fb8918d4 in __qs_energy_MOD_qs_energies at /workspace/cp2k/src/qs_energy.F:91 #18 0x5560fb1bf157 in __qs_force_MOD_qs_calc_energy_force at /workspace/cp2k/src/qs_force.F:117 #19 0x5560fb15a5ed in __force_env_methods_MOD_force_env_calc_energy_force at /workspace/cp2k/src/force_env_methods.F:271 #20 0x5560fadaaaec in cp2k_run at /workspace/cp2k/src/start/cp2k_runs.F:345 #21 0x5560fadac4f4 in __cp2k_runs_MOD_run_input at /workspace/cp2k/src/start/cp2k_runs.F:983 #22 0x5560fad8a13e in cp2k at /workspace/cp2k/src/start/cp2k.F:337 #23 0x5560fad5adce 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-2020-12-05_12-30-22/QS/regtest-ri-mp2/RI_MP2_H2O_MME.inp.out 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 Program received signal SIGSEGV: Segmentation fault - invalid memory reference. Backtrace for this error: #0 0x7ff55e092ea7 in ??? #1 0x7ff55e0920dd in ??? #2 0x7ff55d4dffcf in ??? #3 0x7ff55d5319ac in ??? #4 0x7ff55d535847 in ??? #5 0x7ff55d53835c in ??? #6 0x5619bcb0f75f in __dbcsr_ptr_util_MOD_mem_alloc_d at /workspace/cp2k/exts/dbcsr/src/data/dbcsr_ptr_util.F:343 #7 0x5619bcb0f75f in __dbcsr_ptr_util_MOD_ensure_array_size_d at /workspace/cp2k/exts/dbcsr/src/data/dbcsr_ptr_util.F:264 #8 0x5619bcb07edc in __dbcsr_data_methods_MOD_dbcsr_data_ensure_size at /workspace/cp2k/exts/dbcsr/src/data/dbcsr_data_methods.F:351 #9 0x5619bcbbd74f in __dbcsr_block_access_MOD_dbcsr_reserve_blocks at /workspace/cp2k/exts/dbcsr/src/block/dbcsr_block_access.F:621 #10 0x5619bcd10fd8 in __dbcsr_tas_base_MOD_dbcsr_tas_reserve_blocks_index at /workspace/cp2k/exts/dbcsr/src/tas/dbcsr_tas_base.F:760 #11 0x5619bcca4373 in __dbcsr_tensor_block_MOD_dbcsr_t_reserve_blocks_index at /workspace/cp2k/exts/dbcsr/src/tensors/dbcsr_tensor_block.F:292 #12 0x5619bc001b42 in contract_b_l at /workspace/cp2k/src/mp2_integrals.F:1092 #13 0x5619bc015e06 in __mp2_integrals_MOD_mp2_ri_gpw_compute_in at /workspace/cp2k/src/mp2_integrals.F:619 #14 0x5619bbee267d in __mp2_gpw_MOD_mp2_gpw_main at /workspace/cp2k/src/mp2_gpw.F:430 #15 0x5619bbe5375b in __mp2_MOD_mp2_main at /workspace/cp2k/src/mp2.F:692 #16 0x5619bb3c88d4 in __qs_energy_MOD_qs_energies at /workspace/cp2k/src/qs_energy.F:91 #17 0x5619bacf6157 in __qs_force_MOD_qs_calc_energy_force at /workspace/cp2k/src/qs_force.F:117 #18 0x5619bac915ed in __force_env_methods_MOD_force_env_calc_energy_force at /workspace/cp2k/src/force_env_methods.F:271 #19 0x5619ba8e1aec in cp2k_run at /workspace/cp2k/src/start/cp2k_runs.F:345 #20 0x5619ba8e34f4 in __cp2k_runs_MOD_run_input at /workspace/cp2k/src/start/cp2k_runs.F:983 #21 0x5619ba8c113e in cp2k at /workspace/cp2k/src/start/cp2k.F:337 #22 0x5619ba891dce 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-2020-12-05_12-30-22/QS/regtest-ri-mp2/RI_MP2_H2O_NONORTHO_MME.inp.out Hartree energy: 18.29691696052426 Exchange-correlation energy: 0.00000000000000 Hartree-Fock Exchange energy: -3.94739152346709 Total energy: -16.85871794855776 !-----------------------------------------------------------------------------! 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 malloc_consolidate(): invalid chunk size Program received signal SIGABRT: Process abort signal. Backtrace for this error: #0 0x7f9d92930ea7 in ??? #1 0x7f9d929300dd in ??? #2 0x7f9d91d7dfcf in ??? #3 0x7f9d91d7df47 in ??? #4 0x7f9d91d7f8b0 in ??? #5 0x7f9d91dc8906 in ??? #6 0x7f9d91dcf979 in ??? #7 0x7f9d91dcfc1d in ??? #8 0x7f9d91dd3847 in ??? #9 0x7f9d91dd635c in ??? #10 0x55e7e4bfd75f in __dbcsr_ptr_util_MOD_mem_alloc_d at /workspace/cp2k/exts/dbcsr/src/data/dbcsr_ptr_util.F:343 #11 0x55e7e4bfd75f in __dbcsr_ptr_util_MOD_ensure_array_size_d at /workspace/cp2k/exts/dbcsr/src/data/dbcsr_ptr_util.F:264 #12 0x55e7e4bf5edc in __dbcsr_data_methods_MOD_dbcsr_data_ensure_size at /workspace/cp2k/exts/dbcsr/src/data/dbcsr_data_methods.F:351 #13 0x55e7e4cab74f in __dbcsr_block_access_MOD_dbcsr_reserve_blocks at /workspace/cp2k/exts/dbcsr/src/block/dbcsr_block_access.F:621 #14 0x55e7e4dfefd8 in __dbcsr_tas_base_MOD_dbcsr_tas_reserve_blocks_index at /workspace/cp2k/exts/dbcsr/src/tas/dbcsr_tas_base.F:760 #15 0x55e7e4d92373 in __dbcsr_tensor_block_MOD_dbcsr_t_reserve_blocks_index at /workspace/cp2k/exts/dbcsr/src/tensors/dbcsr_tensor_block.F:292 #16 0x55e7e40efb42 in contract_b_l at /workspace/cp2k/src/mp2_integrals.F:1092 #17 0x55e7e4103e06 in __mp2_integrals_MOD_mp2_ri_gpw_compute_in at /workspace/cp2k/src/mp2_integrals.F:619 #18 0x55e7e3fd067d in __mp2_gpw_MOD_mp2_gpw_main at /workspace/cp2k/src/mp2_gpw.F:430 #19 0x55e7e3f4175b in __mp2_MOD_mp2_main at /workspace/cp2k/src/mp2.F:692 #20 0x55e7e34b68d4 in __qs_energy_MOD_qs_energies at /workspace/cp2k/src/qs_energy.F:91 #21 0x55e7e2de4157 in __qs_force_MOD_qs_calc_energy_force at /workspace/cp2k/src/qs_force.F:117 #22 0x55e7e2d7f5ed in __force_env_methods_MOD_force_env_calc_energy_force at /workspace/cp2k/src/force_env_methods.F:271 #23 0x55e7e29cfaec in cp2k_run at /workspace/cp2k/src/start/cp2k_runs.F:345 #24 0x55e7e29d14f4 in __cp2k_runs_MOD_run_input at /workspace/cp2k/src/start/cp2k_runs.F:983 #25 0x55e7e29af13e in cp2k at /workspace/cp2k/src/start/cp2k.F:337 #26 0x55e7e297fdce 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-2020-12-05_12-30-22/Fist/regtest-1-4/multipole_charge.dbg_st.inp.out : DEBUG| Sum of differences : ref = 0.000000001737 new = 0.000000001739 relative error : 1.15008626e-03 > numerical tolerance = 1.0E-03 xxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxx xxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxx /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-12-05_12-30-22/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]: 124 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]: 256 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 0x7f30cfb21ea7 in ??? #1 0x7f30cfb210dd in ??? #2 0x7f30cef6efcf in ??? #3 0x7f30cef6ef47 in ??? #4 0x7f30cef708b0 in ??? #5 0x7f30cefb9906 in ??? #6 0x7f30cefc0979 in ??? #7 0x7f30cefc0c1d in ??? #8 0x7f30cefc4847 in ??? #9 0x7f30cefc735c in ??? #10 0x55c66a2f0580 in __dbcsr_tensor_split_MOD_dbcsr_t_split_blocks_generic at /workspace/cp2k/exts/dbcsr/src/tensors/dbcsr_tensor_split.F:194 #11 0x55c66a2f5a03 in __dbcsr_tensor_split_MOD_dbcsr_t_make_compatible_blocks at /workspace/cp2k/exts/dbcsr/src/tensors/dbcsr_tensor_split.F:597 #12 0x55c66a28a104 in dbcsr_t_copy_expert at /workspace/cp2k/exts/dbcsr/src/tensors/dbcsr_tensor.F:207 #13 0x55c66a2ac6ec in __dbcsr_tensor_MOD_dbcsr_t_copy at /workspace/cp2k/exts/dbcsr/src/tensors/dbcsr_tensor.F:135 #14 0x55c6696c5530 in __mp2_integrals_MOD_mp2_ri_gpw_compute_in at /workspace/cp2k/src/mp2_integrals.F:905 #15 0x55c66958c67d in __mp2_gpw_MOD_mp2_gpw_main at /workspace/cp2k/src/mp2_gpw.F:430 #16 0x55c6694fdc24 in __mp2_MOD_mp2_main at /workspace/cp2k/src/mp2.F:677 #17 0x55c668a728d4 in __qs_energy_MOD_qs_energies at /workspace/cp2k/src/qs_energy.F:91 #18 0x55c6683a0157 in __qs_force_MOD_qs_calc_energy_force at /workspace/cp2k/src/qs_force.F:117 #19 0x55c66833b5ed in __force_env_methods_MOD_force_env_calc_energy_force at /workspace/cp2k/src/force_env_methods.F:271 #20 0x55c667f8baec in cp2k_run at /workspace/cp2k/src/start/cp2k_runs.F:345 #21 0x55c667f8d4f4 in __cp2k_runs_MOD_run_input at /workspace/cp2k/src/start/cp2k_runs.F:983 #22 0x55c667f6b13e in cp2k at /workspace/cp2k/src/start/cp2k.F:337 #23 0x55c667f3bdce 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-2020-12-05_12-30-22/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]: 125 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]: 258 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 0x7f2250d00ea7 in ??? #1 0x7f2250d000dd in ??? #2 0x7f225014dfcf in ??? #3 0x7f225014df47 in ??? #4 0x7f225014f8b0 in ??? #5 0x7f2250198906 in ??? #6 0x7f225019f979 in ??? #7 0x7f225019fc1d in ??? #8 0x7f22501a3847 in ??? #9 0x7f22501a635c in ??? #10 0x55eaf0a46580 in __dbcsr_tensor_split_MOD_dbcsr_t_split_blocks_generic at /workspace/cp2k/exts/dbcsr/src/tensors/dbcsr_tensor_split.F:194 #11 0x55eaf0a4ba03 in __dbcsr_tensor_split_MOD_dbcsr_t_make_compatible_blocks at /workspace/cp2k/exts/dbcsr/src/tensors/dbcsr_tensor_split.F:597 #12 0x55eaf09e0104 in dbcsr_t_copy_expert at /workspace/cp2k/exts/dbcsr/src/tensors/dbcsr_tensor.F:207 #13 0x55eaf0a026ec in __dbcsr_tensor_MOD_dbcsr_t_copy at /workspace/cp2k/exts/dbcsr/src/tensors/dbcsr_tensor.F:135 #14 0x55eaefe1b530 in __mp2_integrals_MOD_mp2_ri_gpw_compute_in at /workspace/cp2k/src/mp2_integrals.F:905 #15 0x55eaefce267d in __mp2_gpw_MOD_mp2_gpw_main at /workspace/cp2k/src/mp2_gpw.F:430 #16 0x55eaefc53c24 in __mp2_MOD_mp2_main at /workspace/cp2k/src/mp2.F:677 #17 0x55eaef1c88d4 in __qs_energy_MOD_qs_energies at /workspace/cp2k/src/qs_energy.F:91 #18 0x55eaeeaf6157 in __qs_force_MOD_qs_calc_energy_force at /workspace/cp2k/src/qs_force.F:117 #19 0x55eaeea915ed in __force_env_methods_MOD_force_env_calc_energy_force at /workspace/cp2k/src/force_env_methods.F:271 #20 0x55eaee6e1aec in cp2k_run at /workspace/cp2k/src/start/cp2k_runs.F:345 #21 0x55eaee6e34f4 in __cp2k_runs_MOD_run_input at /workspace/cp2k/src/start/cp2k_runs.F:983 #22 0x55eaee6c113e in cp2k at /workspace/cp2k/src/start/cp2k.F:337 #23 0x55eaee691dce 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-2020-12-05_12-30-22/QS/regtest-gw-cubic/G0W0_H2O_PBE_GAPW.inp.out GAPW| local Eh = 1 center integrals: -3.05975273776593 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]: 127 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]: 259 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 Program received signal SIGSEGV: Segmentation fault - invalid memory reference. Backtrace for this error: #0 0x7ff3fbcdfea7 in ??? #1 0x7ff3fbcdf0dd in ??? #2 0x7ff3fb12cfcf in ??? #3 0x7ff3fb185277 in ??? #4 0x563a5317af3d in callgraph_set_hashed at /workspace/cp2k/src/common/callgraph.F:17 #5 0x563a5317b63f in __callgraph_MOD_callgraph_set at /workspace/cp2k/src/common/callgraph.F:17 #6 0x563a531220f7 in __timings_MOD_timestop_handler at /workspace/cp2k/src/common/timings.F:365 #7 0x563a53409387 in __dbcsr_tensor_block_MOD_dbcsr_t_reserve_blocks_index at /workspace/cp2k/exts/dbcsr/src/tensors/dbcsr_tensor_block.F:294 #8 0x563a52457100 in alloc_block_3c at /workspace/cp2k/src/qs_tensors.F:812 #9 0x563a52457100 in __qs_tensors_MOD_build_3c_integrals at /workspace/cp2k/src/qs_tensors.F:951 #10 0x563a52780440 in __mp2_integrals_MOD_mp2_ri_gpw_compute_in at /workspace/cp2k/src/mp2_integrals.F:898 #11 0x563a5264767d in __mp2_gpw_MOD_mp2_gpw_main at /workspace/cp2k/src/mp2_gpw.F:430 #12 0x563a525b8c24 in __mp2_MOD_mp2_main at /workspace/cp2k/src/mp2.F:677 #13 0x563a51b2d8d4 in __qs_energy_MOD_qs_energies at /workspace/cp2k/src/qs_energy.F:91 #14 0x563a5145b157 in __qs_force_MOD_qs_calc_energy_force at /workspace/cp2k/src/qs_force.F:117 #15 0x563a513f65ed in __force_env_methods_MOD_force_env_calc_energy_force at /workspace/cp2k/src/force_env_methods.F:271 #16 0x563a51046aec in cp2k_run at /workspace/cp2k/src/start/cp2k_runs.F:345 #17 0x563a510484f4 in __cp2k_runs_MOD_run_input at /workspace/cp2k/src/start/cp2k_runs.F:983 #18 0x563a5102613e in cp2k at /workspace/cp2k/src/start/cp2k.F:337 #19 0x563a50ff6dce 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-2020-12-05_12-30-22/QS/regtest-gw-cubic/G0W0_H2O_PBE0.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]: 273 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]: 402 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 corrupted double-linked list Program received signal SIGABRT: Process abort signal. Backtrace for this error: #0 0x7f579a078ea7 in ??? #1 0x7f579a0780dd in ??? #2 0x7f57994c5fcf in ??? #3 0x7f57994c5f47 in ??? #4 0x7f57994c78b0 in ??? #5 0x7f5799510906 in ??? #6 0x7f5799517979 in ??? #7 0x7f5799517b33 in ??? #8 0x7f579951b847 in ??? #9 0x7f579951e35c in ??? #10 0x56216348fcb0 in __dbcsr_tensor_split_MOD_dbcsr_t_split_copyback at /workspace/cp2k/exts/dbcsr/src/tensors/dbcsr_tensor_split.F:422 #11 0x562163435831 in dbcsr_t_copy_expert at /workspace/cp2k/exts/dbcsr/src/tensors/dbcsr_tensor.F:268 #12 0x5621634586ec in __dbcsr_tensor_MOD_dbcsr_t_copy at /workspace/cp2k/exts/dbcsr/src/tensors/dbcsr_tensor.F:135 #13 0x562162871530 in __mp2_integrals_MOD_mp2_ri_gpw_compute_in at /workspace/cp2k/src/mp2_integrals.F:905 #14 0x56216273867d in __mp2_gpw_MOD_mp2_gpw_main at /workspace/cp2k/src/mp2_gpw.F:430 #15 0x5621626a9c24 in __mp2_MOD_mp2_main at /workspace/cp2k/src/mp2.F:677 #16 0x562161c1e8d4 in __qs_energy_MOD_qs_energies at /workspace/cp2k/src/qs_energy.F:91 #17 0x56216154c157 in __qs_force_MOD_qs_calc_energy_force at /workspace/cp2k/src/qs_force.F:117 #18 0x5621614e75ed in __force_env_methods_MOD_force_env_calc_energy_force at /workspace/cp2k/src/force_env_methods.F:271 #19 0x562161137aec in cp2k_run at /workspace/cp2k/src/start/cp2k_runs.F:345 #20 0x5621611394f4 in __cp2k_runs_MOD_run_input at /workspace/cp2k/src/start/cp2k_runs.F:983 #21 0x56216111713e in cp2k at /workspace/cp2k/src/start/cp2k.F:337 #22 0x5621610e7dce 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-2020-12-05_12-30-22/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]: 125 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]: 276 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 0x7f99941d6ea7 in ??? #1 0x7f99941d60dd in ??? #2 0x7f9993623fcf in ??? #3 0x5652948927a5 in __dbcsr_tensor_index_MOD_get_2d_indices_tensor at /workspace/cp2k/exts/dbcsr/src/tensors/dbcsr_tensor_index.F:298 #4 0x5652948c831f in __dbcsr_tensor_block_MOD_dbcsr_t_reserve_blocks_index at /workspace/cp2k/exts/dbcsr/src/tensors/dbcsr_tensor_block.F:288 #5 0x5652948c90a9 in __dbcsr_tensor_block_MOD_dbcsr_t_reserve_blocks_index_array at /workspace/cp2k/exts/dbcsr/src/tensors/dbcsr_tensor_block.F:257 #6 0x56529486b019 in __dbcsr_tensor_split_MOD_dbcsr_t_split_blocks_generic at /workspace/cp2k/exts/dbcsr/src/tensors/dbcsr_tensor_split.F:219 #7 0x56529486fa03 in __dbcsr_tensor_split_MOD_dbcsr_t_make_compatible_blocks at /workspace/cp2k/exts/dbcsr/src/tensors/dbcsr_tensor_split.F:597 #8 0x565294804104 in dbcsr_t_copy_expert at /workspace/cp2k/exts/dbcsr/src/tensors/dbcsr_tensor.F:207 #9 0x5652948266ec in __dbcsr_tensor_MOD_dbcsr_t_copy at /workspace/cp2k/exts/dbcsr/src/tensors/dbcsr_tensor.F:135 #10 0x565293c3f530 in __mp2_integrals_MOD_mp2_ri_gpw_compute_in at /workspace/cp2k/src/mp2_integrals.F:905 #11 0x565293b0667d in __mp2_gpw_MOD_mp2_gpw_main at /workspace/cp2k/src/mp2_gpw.F:430 #12 0x565293a77c24 in __mp2_MOD_mp2_main at /workspace/cp2k/src/mp2.F:677 #13 0x565292fec8d4 in __qs_energy_MOD_qs_energies at /workspace/cp2k/src/qs_energy.F:91 #14 0x56529291a157 in __qs_force_MOD_qs_calc_energy_force at /workspace/cp2k/src/qs_force.F:117 #15 0x5652928b55ed in __force_env_methods_MOD_force_env_calc_energy_force at /workspace/cp2k/src/force_env_methods.F:271 #16 0x565292505aec in cp2k_run at /workspace/cp2k/src/start/cp2k_runs.F:345 #17 0x5652925074f4 in __cp2k_runs_MOD_run_input at /workspace/cp2k/src/start/cp2k_runs.F:983 #18 0x5652924e513e in cp2k at /workspace/cp2k/src/start/cp2k.F:337 #19 0x5652924b5dce 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-2020-12-05_12-30-22/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]: 274 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]: 403 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 0x7f0ffb290ea7 in ??? #1 0x7f0ffb2900dd in ??? #2 0x7f0ffa6ddfcf in ??? #3 0x7f0ffa6ddf47 in ??? #4 0x7f0ffa6df8b0 in ??? #5 0x7f0ffa728906 in ??? #6 0x7f0ffa72f979 in ??? #7 0x7f0ffa72fc1d in ??? #8 0x7f0ffa733847 in ??? #9 0x7f0ffa73635c in ??? #10 0x5627408f0580 in __dbcsr_tensor_split_MOD_dbcsr_t_split_blocks_generic at /workspace/cp2k/exts/dbcsr/src/tensors/dbcsr_tensor_split.F:194 #11 0x5627408f5a03 in __dbcsr_tensor_split_MOD_dbcsr_t_make_compatible_blocks at /workspace/cp2k/exts/dbcsr/src/tensors/dbcsr_tensor_split.F:597 #12 0x56274088a104 in dbcsr_t_copy_expert at /workspace/cp2k/exts/dbcsr/src/tensors/dbcsr_tensor.F:207 #13 0x5627408ac6ec in __dbcsr_tensor_MOD_dbcsr_t_copy at /workspace/cp2k/exts/dbcsr/src/tensors/dbcsr_tensor.F:135 #14 0x56273fcc5530 in __mp2_integrals_MOD_mp2_ri_gpw_compute_in at /workspace/cp2k/src/mp2_integrals.F:905 #15 0x56273fb8c67d in __mp2_gpw_MOD_mp2_gpw_main at /workspace/cp2k/src/mp2_gpw.F:430 #16 0x56273fafdc24 in __mp2_MOD_mp2_main at /workspace/cp2k/src/mp2.F:677 #17 0x56273f0728d4 in __qs_energy_MOD_qs_energies at /workspace/cp2k/src/qs_energy.F:91 #18 0x56273e9a0157 in __qs_force_MOD_qs_calc_energy_force at /workspace/cp2k/src/qs_force.F:117 #19 0x56273e93b5ed in __force_env_methods_MOD_force_env_calc_energy_force at /workspace/cp2k/src/force_env_methods.F:271 #20 0x56273e58baec in cp2k_run at /workspace/cp2k/src/start/cp2k_runs.F:345 #21 0x56273e58d4f4 in __cp2k_runs_MOD_run_input at /workspace/cp2k/src/start/cp2k_runs.F:983 #22 0x56273e56b13e in cp2k at /workspace/cp2k/src/start/cp2k.F:337 #23 0x56273e53bdce 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-2020-12-05_12-30-22/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: 12.93796556631595 Hartree energy: 18.49511170835209 Exchange-correlation energy: -3.26215857516404 Hartree-Fock Exchange energy: -0.98654446759631 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 0x7f21ba380ea7 in ??? #1 0x7f21ba3800dd in ??? #2 0x7f21b97cdfcf in ??? #3 0x7f21b97cdf47 in ??? #4 0x7f21b97cf8b0 in ??? #5 0x7f21b9818906 in ??? #6 0x7f21b981f979 in ??? #7 0x7f21b981fc1d in ??? #8 0x7f21b9823847 in ??? #9 0x7f21b982635c in ??? #10 0x559fbac3e580 in __dbcsr_tensor_split_MOD_dbcsr_t_split_blocks_generic at /workspace/cp2k/exts/dbcsr/src/tensors/dbcsr_tensor_split.F:194 #11 0x559fbac43a03 in __dbcsr_tensor_split_MOD_dbcsr_t_make_compatible_blocks at /workspace/cp2k/exts/dbcsr/src/tensors/dbcsr_tensor_split.F:597 #12 0x559fbabd8104 in dbcsr_t_copy_expert at /workspace/cp2k/exts/dbcsr/src/tensors/dbcsr_tensor.F:207 #13 0x559fbabfa6ec in __dbcsr_tensor_MOD_dbcsr_t_copy at /workspace/cp2k/exts/dbcsr/src/tensors/dbcsr_tensor.F:135 #14 0x559fba013530 in __mp2_integrals_MOD_mp2_ri_gpw_compute_in at /workspace/cp2k/src/mp2_integrals.F:905 #15 0x559fb9eda67d in __mp2_gpw_MOD_mp2_gpw_main at /workspace/cp2k/src/mp2_gpw.F:430 #16 0x559fb9e4bc24 in __mp2_MOD_mp2_main at /workspace/cp2k/src/mp2.F:677 #17 0x559fb93c08d4 in __qs_energy_MOD_qs_energies at /workspace/cp2k/src/qs_energy.F:91 #18 0x559fb8cee157 in __qs_force_MOD_qs_calc_energy_force at /workspace/cp2k/src/qs_force.F:117 #19 0x559fb8c895ed in __force_env_methods_MOD_force_env_calc_energy_force at /workspace/cp2k/src/force_env_methods.F:271 #20 0x559fb88d9aec in cp2k_run at /workspace/cp2k/src/start/cp2k_runs.F:345 #21 0x559fb88db4f4 in __cp2k_runs_MOD_run_input at /workspace/cp2k/src/start/cp2k_runs.F:983 #22 0x559fb88b913e in cp2k at /workspace/cp2k/src/start/cp2k.F:337 #23 0x559fb8889dce 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-2020-12-05_12-30-22/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 0.3 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 -3.56E-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 3.20E-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: 12.94802073286469 Hartree energy: 18.48292281353358 Exchange-correlation energy: -4.25279040146248 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 0x7ff81178aea7 in ??? #1 0x7ff81178a0dd in ??? #2 0x7ff810bd7fcf in ??? #3 0x7ff8134dc898 in ??? EXIT CODE: 139 MEANING: RUNTIME FAIL xxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxx xxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxx /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-12-05_12-30-22/QS/regtest-rpa-cubic-scaling/Cubic_RPA_H2O_check_filtering.inp.out 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: 12.94802073286469 Hartree energy: 18.48292281353358 Exchange-correlation energy: -4.25279040146248 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 corrupted size vs. prev_size Program received signal SIGABRT: Process abort signal. Backtrace for this error: #0 0x7f28a31eeea7 in ??? #1 0x7f28a31ee0dd in ??? #2 0x7f28a263bfcf in ??? #3 0x7f28a263bf47 in ??? #4 0x7f28a263d8b0 in ??? #5 0x7f28a2686906 in ??? #6 0x7f28a268d979 in ??? #7 0x7f28a268db7b in ??? #8 0x7f28a26950aa in ??? #9 0x559bbaeebf9f in __dbcsr_ptr_util_MOD_mem_dealloc_d at /workspace/cp2k/exts/dbcsr/src/data/dbcsr_ptr_util.F:399 #10 0x559bbaedb84a in __dbcsr_data_methods_low_MOD_internal_data_deallocate at /workspace/cp2k/exts/dbcsr/src/data/dbcsr_data_methods_low.F:224 #11 0x559bbaee4684 in __dbcsr_data_methods_MOD_dbcsr_data_release at /workspace/cp2k/exts/dbcsr/src/data/dbcsr_data_methods.F:452 #12 0x559bbaef2ae4 in dbcsr_destroy at /workspace/cp2k/exts/dbcsr/src/core/dbcsr_methods.F:129 #13 0x559bbaef2ae4 in __dbcsr_methods_MOD_dbcsr_release at /workspace/cp2k/exts/dbcsr/src/core/dbcsr_methods.F:98 #14 0x559bbae9b4d4 in __dbcsr_operations_MOD_dbcsr_clear at /workspace/cp2k/exts/dbcsr/src/ops/dbcsr_operations.F:2563 #15 0x559bbb028a24 in __dbcsr_tensor_split_MOD_dbcsr_t_make_compatible_blocks at /workspace/cp2k/exts/dbcsr/src/tensors/dbcsr_tensor_split.F:598 #16 0x559bbafbd104 in dbcsr_t_copy_expert at /workspace/cp2k/exts/dbcsr/src/tensors/dbcsr_tensor.F:207 #17 0x559bbafdf6ec in __dbcsr_tensor_MOD_dbcsr_t_copy at /workspace/cp2k/exts/dbcsr/src/tensors/dbcsr_tensor.F:135 #18 0x559bba3f8530 in __mp2_integrals_MOD_mp2_ri_gpw_compute_in at /workspace/cp2k/src/mp2_integrals.F:905 #19 0x559bba2bf67d in __mp2_gpw_MOD_mp2_gpw_main at /workspace/cp2k/src/mp2_gpw.F:430 #20 0x559bba230c24 in __mp2_MOD_mp2_main at /workspace/cp2k/src/mp2.F:677 #21 0x559bb97a58d4 in __qs_energy_MOD_qs_energies at /workspace/cp2k/src/qs_energy.F:91 #22 0x559bb90d3157 in __qs_force_MOD_qs_calc_energy_force at /workspace/cp2k/src/qs_force.F:117 #23 0x559bb906e5ed in __force_env_methods_MOD_force_env_calc_energy_force at /workspace/cp2k/src/force_env_methods.F:271 #24 0x559bb8cbeaec in cp2k_run at /workspace/cp2k/src/start/cp2k_runs.F:345 #25 0x559bb8cc04f4 in __cp2k_runs_MOD_run_input at /workspace/cp2k/src/start/cp2k_runs.F:983 #26 0x559bb8c9e13e in cp2k at /workspace/cp2k/src/start/cp2k.F:337 #27 0x559bb8c6edce 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-2020-12-05_12-30-22/QS/regtest-gw-cubic/G0W0_H2O_PBE_periodic.inp.out 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 0.46072050 -17.1693488960 -1.72E+01 2 P_Mix/Diag. 0.40E+00 0.1 0.24584207 -17.2329726356 -6.36E-02 3 P_Mix/Diag. 0.40E+00 0.1 0.14509119 -17.2713875816 -3.84E-02 4 P_Mix/Diag. 0.40E+00 0.1 0.08907242 -17.2939590161 -2.26E-02 5 DIIS/Diag. 0.22E-02 0.1 0.05494963 -17.3073295782 -1.34E-02 6 DIIS/Diag. 0.12E-02 0.1 0.00159082 -17.3271638731 -1.98E-02 7 DIIS/Diag. 0.48E-02 0.1 0.00205374 -17.3271542475 9.63E-06 8 DIIS/Diag. 0.11E-03 0.1 0.00003971 -17.3271644000 -1.02E-05 9 DIIS/Diag. 0.14E-04 0.1 0.00000736 -17.3271644034 -3.38E-09 10 DIIS/Diag. 0.11E-05 0.1 0.00000058 -17.3271644035 -8.95E-11 11 DIIS/Diag. 0.41E-06 0.1 0.00000041 -17.3271644035 -1.30E-12 12 DIIS/Diag. 0.53E-06 0.1 0.00000026 -17.3271644035 2.49E-14 13 DIIS/Diag. 0.10E-06 0.1 0.00000002 -17.3271644035 -1.14E-13 *** SCF run converged in 13 steps *** Electronic density on regular grids: -8.0016956824 -0.0016956824 Core density on regular grids: 7.9991880247 -0.0008119753 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: 13.05336993471874 Hartree energy: 18.22608521179793 Exchange-correlation energy: -4.25946461599702 Total energy: -17.32716440348058 !-----------------------------------------------------------------------------! 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]: 122 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]: 254 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 0x7fdbe25efea7 in ??? #1 0x7fdbe25ef0dd in ??? #2 0x7fdbe1a3cfcf in ??? #3 0x7fdbe43418ab in ??? EXIT CODE: 139 MEANING: RUNTIME FAIL xxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxx xxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxx /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-12-05_12-30-22/QS/regtest-rpa-cubic-scaling/Cubic_RPA_2x_H2_check_filtering.inp.out 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 free(): invalid pointer Program received signal SIGABRT: Process abort signal. Backtrace for this error: #0 0x7f01285aaea7 in ??? #1 0x7f01285aa0dd in ??? #2 0x7f01279f7fcf in ??? #3 0x7f01279f7f47 in ??? #4 0x7f01279f98b0 in ??? #5 0x7f0127a42906 in ??? #6 0x7f0127a49979 in ??? #7 0x7f0127a50e8b in ??? #8 0x56366cd09266 in __dbcsr_tensor_index_MOD_destroy_nd_to_2d_mapping at /workspace/cp2k/exts/dbcsr/src/tensors/dbcsr_tensor_index.F:113 #9 0x56366cd3f25c in __dbcsr_tensor_block_MOD_dbcsr_t_iterator_stop at /workspace/cp2k/exts/dbcsr/src/tensors/dbcsr_tensor_block.F:190 #10 0x56366cce31dc in __dbcsr_tensor_split_MOD_dbcsr_t_split_blocks_generic at /workspace/cp2k/exts/dbcsr/src/tensors/dbcsr_tensor_split.F:271 #11 0x56366cce5a03 in __dbcsr_tensor_split_MOD_dbcsr_t_make_compatible_blocks at /workspace/cp2k/exts/dbcsr/src/tensors/dbcsr_tensor_split.F:597 #12 0x56366cc7a104 in dbcsr_t_copy_expert at /workspace/cp2k/exts/dbcsr/src/tensors/dbcsr_tensor.F:207 #13 0x56366cc9c6ec in __dbcsr_tensor_MOD_dbcsr_t_copy at /workspace/cp2k/exts/dbcsr/src/tensors/dbcsr_tensor.F:135 #14 0x56366c0b5530 in __mp2_integrals_MOD_mp2_ri_gpw_compute_in at /workspace/cp2k/src/mp2_integrals.F:905 #15 0x56366bf7c67d in __mp2_gpw_MOD_mp2_gpw_main at /workspace/cp2k/src/mp2_gpw.F:430 #16 0x56366beedc24 in __mp2_MOD_mp2_main at /workspace/cp2k/src/mp2.F:677 #17 0x56366b4628d4 in __qs_energy_MOD_qs_energies at /workspace/cp2k/src/qs_energy.F:91 #18 0x56366ad90157 in __qs_force_MOD_qs_calc_energy_force at /workspace/cp2k/src/qs_force.F:117 #19 0x56366ad2b5ed in __force_env_methods_MOD_force_env_calc_energy_force at /workspace/cp2k/src/force_env_methods.F:271 #20 0x56366a97baec in cp2k_run at /workspace/cp2k/src/start/cp2k_runs.F:345 #21 0x56366a97d4f4 in __cp2k_runs_MOD_run_input at /workspace/cp2k/src/start/cp2k_runs.F:983 #22 0x56366a95b13e in cp2k at /workspace/cp2k/src/start/cp2k.F:337 #23 0x56366a92bdce 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-2020-12-05_12-30-22/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 0.4 0.14274562 -7.1931487799 -1.17E-01 3 P_Mix/Diag. 0.40E+00 0.4 0.08924018 -7.2627264758 -6.96E-02 4 DIIS/Diag. 0.93E-02 0.3 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 0.4 0.00814911 -7.3694597136 1.94E-04 7 DIIS/Diag. 0.91E-03 0.4 0.00082314 -7.3696922203 -2.33E-04 8 DIIS/Diag. 0.37E-03 0.4 0.00017316 -7.3696939347 -1.71E-06 9 DIIS/Diag. 0.90E-04 0.4 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 0.3 0.00000005 -7.3696941389 -9.95E-14 *** 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 0x7f0042af1ea7 in ??? #1 0x7f0042af10dd in ??? #2 0x7f0041f3efcf in ??? #3 0x7f0044843898 in ??? EXIT CODE: 139 MEANING: RUNTIME FAIL xxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxx xxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxx /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-12-05_12-30-22/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]: 143 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]: 282 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 0x7fe2a4399ea7 in ??? #1 0x7fe2a43990dd in ??? #2 0x7fe2a37e6fcf in ??? #3 0x7fe2a37e6f47 in ??? #4 0x7fe2a37e88b0 in ??? #5 0x7fe2a3831906 in ??? #6 0x7fe2a3838979 in ??? #7 0x7fe2a3838c1d in ??? #8 0x7fe2a383c847 in ??? #9 0x7fe2a383f35c in ??? #10 0x55e4ab44c38f in __dbcsr_ptr_util_MOD_mem_alloc_i at /workspace/cp2k/exts/dbcsr/src/data/dbcsr_ptr_util.F:343 #11 0x55e4ab44c38f in __dbcsr_ptr_util_MOD_ensure_array_size_i at /workspace/cp2k/exts/dbcsr/src/data/dbcsr_ptr_util.F:264 #12 0x55e4ab4e8fc4 in __dbcsr_index_operations_MOD_dbcsr_addto_index_array at /workspace/cp2k/exts/dbcsr/src/block/dbcsr_index_operations.F:411 #13 0x55e4ab4fd404 in __dbcsr_block_access_MOD_dbcsr_reserve_blocks at /workspace/cp2k/exts/dbcsr/src/block/dbcsr_block_access.F:613 #14 0x55e4ab650fd8 in __dbcsr_tas_base_MOD_dbcsr_tas_reserve_blocks_index at /workspace/cp2k/exts/dbcsr/src/tas/dbcsr_tas_base.F:760 #15 0x55e4ab5e4373 in __dbcsr_tensor_block_MOD_dbcsr_t_reserve_blocks_index at /workspace/cp2k/exts/dbcsr/src/tensors/dbcsr_tensor_block.F:292 #16 0x55e4ab5e50a9 in __dbcsr_tensor_block_MOD_dbcsr_t_reserve_blocks_index_array at /workspace/cp2k/exts/dbcsr/src/tensors/dbcsr_tensor_block.F:257 #17 0x55e4ab587019 in __dbcsr_tensor_split_MOD_dbcsr_t_split_blocks_generic at /workspace/cp2k/exts/dbcsr/src/tensors/dbcsr_tensor_split.F:219 #18 0x55e4ab58ba03 in __dbcsr_tensor_split_MOD_dbcsr_t_make_compatible_blocks at /workspace/cp2k/exts/dbcsr/src/tensors/dbcsr_tensor_split.F:597 #19 0x55e4ab520104 in dbcsr_t_copy_expert at /workspace/cp2k/exts/dbcsr/src/tensors/dbcsr_tensor.F:207 #20 0x55e4ab5426ec in __dbcsr_tensor_MOD_dbcsr_t_copy at /workspace/cp2k/exts/dbcsr/src/tensors/dbcsr_tensor.F:135 #21 0x55e4aa95b530 in __mp2_integrals_MOD_mp2_ri_gpw_compute_in at /workspace/cp2k/src/mp2_integrals.F:905 #22 0x55e4aa82267d in __mp2_gpw_MOD_mp2_gpw_main at /workspace/cp2k/src/mp2_gpw.F:430 #23 0x55e4aa793c24 in __mp2_MOD_mp2_main at /workspace/cp2k/src/mp2.F:677 #24 0x55e4a9d088d4 in __qs_energy_MOD_qs_energies at /workspace/cp2k/src/qs_energy.F:91 #25 0x55e4a9636157 in __qs_force_MOD_qs_calc_energy_force at /workspace/cp2k/src/qs_force.F:117 #26 0x55e4a95d15ed in __force_env_methods_MOD_force_env_calc_energy_force at /workspace/cp2k/src/force_env_methods.F:271 #27 0x55e4a9221aec in cp2k_run at /workspace/cp2k/src/start/cp2k_runs.F:345 #28 0x55e4a92234f4 in __cp2k_runs_MOD_run_input at /workspace/cp2k/src/start/cp2k_runs.F:983 #29 0x55e4a920113e in cp2k at /workspace/cp2k/src/start/cp2k.F:337 #30 0x55e4a91d1dce 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-2020-12-05_12-30-22/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: 18.86944821386978 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 0x7f75a6d10ea7 in ??? #1 0x7f75a6d100dd in ??? #2 0x7f75a615dfcf in ??? #3 0x7f75a615df47 in ??? #4 0x7f75a615f8b0 in ??? #5 0x7f75a61a8906 in ??? #6 0x7f75a61af979 in ??? #7 0x7f75a61afc1d in ??? #8 0x7f75a61b3847 in ??? #9 0x7f75a61b635c in ??? #10 0x55bd11eb875f in __dbcsr_ptr_util_MOD_mem_alloc_d at /workspace/cp2k/exts/dbcsr/src/data/dbcsr_ptr_util.F:343 #11 0x55bd11eb875f in __dbcsr_ptr_util_MOD_ensure_array_size_d at /workspace/cp2k/exts/dbcsr/src/data/dbcsr_ptr_util.F:264 #12 0x55bd11eb0edc in __dbcsr_data_methods_MOD_dbcsr_data_ensure_size at /workspace/cp2k/exts/dbcsr/src/data/dbcsr_data_methods.F:351 #13 0x55bd11f6674f in __dbcsr_block_access_MOD_dbcsr_reserve_blocks at /workspace/cp2k/exts/dbcsr/src/block/dbcsr_block_access.F:621 #14 0x55bd120b9fd8 in __dbcsr_tas_base_MOD_dbcsr_tas_reserve_blocks_index at /workspace/cp2k/exts/dbcsr/src/tas/dbcsr_tas_base.F:760 #15 0x55bd1204d373 in __dbcsr_tensor_block_MOD_dbcsr_t_reserve_blocks_index at /workspace/cp2k/exts/dbcsr/src/tensors/dbcsr_tensor_block.F:292 #16 0x55bd1204e0a9 in __dbcsr_tensor_block_MOD_dbcsr_t_reserve_blocks_index_array at /workspace/cp2k/exts/dbcsr/src/tensors/dbcsr_tensor_block.F:257 #17 0x55bd11ff0019 in __dbcsr_tensor_split_MOD_dbcsr_t_split_blocks_generic at /workspace/cp2k/exts/dbcsr/src/tensors/dbcsr_tensor_split.F:219 #18 0x55bd11ff4a03 in __dbcsr_tensor_split_MOD_dbcsr_t_make_compatible_blocks at /workspace/cp2k/exts/dbcsr/src/tensors/dbcsr_tensor_split.F:597 #19 0x55bd11f89104 in dbcsr_t_copy_expert at /workspace/cp2k/exts/dbcsr/src/tensors/dbcsr_tensor.F:207 #20 0x55bd11fab6ec in __dbcsr_tensor_MOD_dbcsr_t_copy at /workspace/cp2k/exts/dbcsr/src/tensors/dbcsr_tensor.F:135 #21 0x55bd113c4530 in __mp2_integrals_MOD_mp2_ri_gpw_compute_in at /workspace/cp2k/src/mp2_integrals.F:905 #22 0x55bd1128b67d in __mp2_gpw_MOD_mp2_gpw_main at /workspace/cp2k/src/mp2_gpw.F:430 #23 0x55bd111fcc24 in __mp2_MOD_mp2_main at /workspace/cp2k/src/mp2.F:677 #24 0x55bd107718d4 in __qs_energy_MOD_qs_energies at /workspace/cp2k/src/qs_energy.F:91 #25 0x55bd1009f157 in __qs_force_MOD_qs_calc_energy_force at /workspace/cp2k/src/qs_force.F:117 #26 0x55bd1003a5ed in __force_env_methods_MOD_force_env_calc_energy_force at /workspace/cp2k/src/force_env_methods.F:271 #27 0x55bd0fc8aaec in cp2k_run at /workspace/cp2k/src/start/cp2k_runs.F:345 #28 0x55bd0fc8c4f4 in __cp2k_runs_MOD_run_input at /workspace/cp2k/src/start/cp2k_runs.F:983 #29 0x55bd0fc6a13e in cp2k at /workspace/cp2k/src/start/cp2k.F:337 #30 0x55bd0fc3adce 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-2020-12-05_12-30-22/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]: 143 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]: 282 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 0x7f509a101ea7 in ??? #1 0x7f509a1010dd in ??? #2 0x7f509954efcf in ??? #3 0x7f509954ef47 in ??? #4 0x7f50995508b0 in ??? #5 0x7f5099599906 in ??? #6 0x7f50995a0979 in ??? #7 0x7f50995a0c1d in ??? #8 0x7f50995a4847 in ??? #9 0x7f50995a735c in ??? #10 0x5616cc3bd38f in __dbcsr_ptr_util_MOD_mem_alloc_i at /workspace/cp2k/exts/dbcsr/src/data/dbcsr_ptr_util.F:343 #11 0x5616cc3bd38f in __dbcsr_ptr_util_MOD_ensure_array_size_i at /workspace/cp2k/exts/dbcsr/src/data/dbcsr_ptr_util.F:264 #12 0x5616cc459fc4 in __dbcsr_index_operations_MOD_dbcsr_addto_index_array at /workspace/cp2k/exts/dbcsr/src/block/dbcsr_index_operations.F:411 #13 0x5616cc46e404 in __dbcsr_block_access_MOD_dbcsr_reserve_blocks at /workspace/cp2k/exts/dbcsr/src/block/dbcsr_block_access.F:613 #14 0x5616cc5c1fd8 in __dbcsr_tas_base_MOD_dbcsr_tas_reserve_blocks_index at /workspace/cp2k/exts/dbcsr/src/tas/dbcsr_tas_base.F:760 #15 0x5616cc555373 in __dbcsr_tensor_block_MOD_dbcsr_t_reserve_blocks_index at /workspace/cp2k/exts/dbcsr/src/tensors/dbcsr_tensor_block.F:292 #16 0x5616cc5560a9 in __dbcsr_tensor_block_MOD_dbcsr_t_reserve_blocks_index_array at /workspace/cp2k/exts/dbcsr/src/tensors/dbcsr_tensor_block.F:257 #17 0x5616cc4f8019 in __dbcsr_tensor_split_MOD_dbcsr_t_split_blocks_generic at /workspace/cp2k/exts/dbcsr/src/tensors/dbcsr_tensor_split.F:219 #18 0x5616cc4fca03 in __dbcsr_tensor_split_MOD_dbcsr_t_make_compatible_blocks at /workspace/cp2k/exts/dbcsr/src/tensors/dbcsr_tensor_split.F:597 #19 0x5616cc491104 in dbcsr_t_copy_expert at /workspace/cp2k/exts/dbcsr/src/tensors/dbcsr_tensor.F:207 #20 0x5616cc4b36ec in __dbcsr_tensor_MOD_dbcsr_t_copy at /workspace/cp2k/exts/dbcsr/src/tensors/dbcsr_tensor.F:135 #21 0x5616cb8cc530 in __mp2_integrals_MOD_mp2_ri_gpw_compute_in at /workspace/cp2k/src/mp2_integrals.F:905 #22 0x5616cb79367d in __mp2_gpw_MOD_mp2_gpw_main at /workspace/cp2k/src/mp2_gpw.F:430 #23 0x5616cb704c24 in __mp2_MOD_mp2_main at /workspace/cp2k/src/mp2.F:677 #24 0x5616cac798d4 in __qs_energy_MOD_qs_energies at /workspace/cp2k/src/qs_energy.F:91 #25 0x5616ca5a7157 in __qs_force_MOD_qs_calc_energy_force at /workspace/cp2k/src/qs_force.F:117 #26 0x5616ca5425ed in __force_env_methods_MOD_force_env_calc_energy_force at /workspace/cp2k/src/force_env_methods.F:271 #27 0x5616ca192aec in cp2k_run at /workspace/cp2k/src/start/cp2k_runs.F:345 #28 0x5616ca1944f4 in __cp2k_runs_MOD_run_input at /workspace/cp2k/src/start/cp2k_runs.F:983 #29 0x5616ca17213e in cp2k at /workspace/cp2k/src/start/cp2k.F:337 #30 0x5616ca142dce 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-2020-12-05_12-30-22/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 -3.56E-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 3.20E-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: 12.94802073286469 Hartree energy: 18.48292281353358 Exchange-correlation energy: -4.25279040146248 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| 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 0x7f28362a1ea7 in ??? #1 0x7f28362a10dd in ??? #2 0x7f28356eefcf in ??? #3 0x7f2837ff38bb in ??? EXIT CODE: 139 MEANING: RUNTIME FAIL xxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxx xxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxx /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-12-05_12-30-22/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 0.4 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 0.4 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 0.4 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 0.4 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 0.3 0.00012713 -17.0474346288 -2.41E-05 18 P_Mix/Diag. 0.40E+00 0.4 0.00008008 -17.0474491151 -1.45E-05 19 P_Mix/Diag. 0.40E+00 0.3 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 0.4 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 0.4 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: 12.41823174166048 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 0x7f9d0ae36ea7 in ??? #1 0x7f9d0ae360dd in ??? #2 0x7f9d0a283fcf in ??? #3 0x7f9d0cb888d3 in ??? EXIT CODE: 139 MEANING: RUNTIME FAIL xxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxx xxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxx /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-12-05_12-30-22/QS/regtest-rpa-cubic-scaling/RPA_kpoints_H2O_batched.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 0.4 0.00589759 -17.0453144585 -1.44E-03 10 P_Mix/Diag. 0.40E+00 0.4 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 0.3 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 0.3 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: 12.41823174166048 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 0x7f59b6505ea7 in ??? #1 0x7f59b65050dd in ??? #2 0x7f59b5952fcf in ??? #3 0x7f59b82579f0 in ??? EXIT CODE: 139 MEANING: RUNTIME FAIL xxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxx xxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxx /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-12-05_12-30-22/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: 12.41822955951449 Hartree energy: 18.95350175329142 Exchange-correlation energy: -4.07204716037892 Total energy: -17.04747084429688 !-----------------------------------------------------------------------------! 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 0x7f1d87162ea7 in ??? #1 0x7f1d871620dd in ??? #2 0x7f1d865affcf in ??? #3 0x7f1d865aff47 in ??? #4 0x7f1d865b18b0 in ??? #5 0x7f1d865fa906 in ??? #6 0x7f1d86601979 in ??? #7 0x7f1d86601c1d in ??? #8 0x7f1d86605847 in ??? #9 0x7f1d8660835c in ??? #10 0x5570164e1580 in __dbcsr_tensor_split_MOD_dbcsr_t_split_blocks_generic at /workspace/cp2k/exts/dbcsr/src/tensors/dbcsr_tensor_split.F:194 #11 0x5570164e6a03 in __dbcsr_tensor_split_MOD_dbcsr_t_make_compatible_blocks at /workspace/cp2k/exts/dbcsr/src/tensors/dbcsr_tensor_split.F:597 #12 0x55701647b104 in dbcsr_t_copy_expert at /workspace/cp2k/exts/dbcsr/src/tensors/dbcsr_tensor.F:207 #13 0x55701649d6ec in __dbcsr_tensor_MOD_dbcsr_t_copy at /workspace/cp2k/exts/dbcsr/src/tensors/dbcsr_tensor.F:135 #14 0x5570158b6530 in __mp2_integrals_MOD_mp2_ri_gpw_compute_in at /workspace/cp2k/src/mp2_integrals.F:905 #15 0x55701577d67d in __mp2_gpw_MOD_mp2_gpw_main at /workspace/cp2k/src/mp2_gpw.F:430 #16 0x5570156eec24 in __mp2_MOD_mp2_main at /workspace/cp2k/src/mp2.F:677 #17 0x557014c638d4 in __qs_energy_MOD_qs_energies at /workspace/cp2k/src/qs_energy.F:91 #18 0x557014591157 in __qs_force_MOD_qs_calc_energy_force at /workspace/cp2k/src/qs_force.F:117 #19 0x55701452c5ed in __force_env_methods_MOD_force_env_calc_energy_force at /workspace/cp2k/src/force_env_methods.F:271 #20 0x55701417caec in cp2k_run at /workspace/cp2k/src/start/cp2k_runs.F:345 #21 0x55701417e4f4 in __cp2k_runs_MOD_run_input at /workspace/cp2k/src/start/cp2k_runs.F:983 #22 0x55701415c13e in cp2k at /workspace/cp2k/src/start/cp2k.F:337 #23 0x55701412cdce 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-2020-12-05_12-30-22/QS/regtest-hfx-ri/H2O-hfx-coulomb.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 0x7f97e5266ea7 in ??? #1 0x7f97e52660dd in ??? #2 0x7f97e46b3fcf in ??? #3 0x7f97e46b3f47 in ??? #4 0x7f97e46b58b0 in ??? #5 0x7f97e46fe906 in ??? #6 0x7f97e4705979 in ??? #7 0x7f97e4705c1d in ??? #8 0x7f97e4709847 in ??? #9 0x7f97e470c35c in ??? #10 0x7f97e52663c4 in ??? #11 0x7f97e532854b in ??? #12 0x7f97e5336d47 in ??? #13 0x560037cd8658 in hfx_print_info at /workspace/cp2k/src/hfx_types.F:2675 #14 0x560037cf740c in __hfx_types_MOD_hfx_create at /workspace/cp2k/src/hfx_types.F:985 #15 0x5600379ae337 in __qs_environment_MOD_qs_init at /workspace/cp2k/src/qs_environment.F:413 #16 0x5600373339fe in __f77_interface_MOD_create_force_env at /workspace/cp2k/src/f77_interface.F:775 #17 0x560036edb4f4 in cp2k_run at /workspace/cp2k/src/start/cp2k_runs.F:297 #18 0x560036edf4f4 in __cp2k_runs_MOD_run_input at /workspace/cp2k/src/start/cp2k_runs.F:983 #19 0x560036ebd13e in cp2k at /workspace/cp2k/src/start/cp2k.F:337 #20 0x560036e8ddce 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-2020-12-05_12-30-22/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 0x7ff23d166ea7 in ??? #1 0x7ff23d1660dd in ??? #2 0x7ff23c5b3fcf in ??? #3 0x7ff23c5b3f47 in ??? #4 0x7ff23c5b58b0 in ??? #5 0x7ff23c5fe906 in ??? #6 0x7ff23c605979 in ??? #7 0x7ff23c605c1d in ??? #8 0x7ff23c609847 in ??? #9 0x7ff23c60c35c in ??? #10 0x7ff23d1663c4 in ??? #11 0x7ff23d22854b in ??? #12 0x7ff23d236d47 in ??? #13 0x563f2947c658 in hfx_print_info at /workspace/cp2k/src/hfx_types.F:2675 #14 0x563f2949b40c in __hfx_types_MOD_hfx_create at /workspace/cp2k/src/hfx_types.F:985 #15 0x563f29152337 in __qs_environment_MOD_qs_init at /workspace/cp2k/src/qs_environment.F:413 #16 0x563f28ad79fe in __f77_interface_MOD_create_force_env at /workspace/cp2k/src/f77_interface.F:775 #17 0x563f2867f4f4 in cp2k_run at /workspace/cp2k/src/start/cp2k_runs.F:297 #18 0x563f286834f4 in __cp2k_runs_MOD_run_input at /workspace/cp2k/src/start/cp2k_runs.F:983 #19 0x563f2866113e in cp2k at /workspace/cp2k/src/start/cp2k.F:337 #20 0x563f28631dce 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-2020-12-05_12-30-22/QS/regtest-hfx-ri/H2O-hfx-periodic-ri-truncated.inp.out 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 *** 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 0x7f06bf072ea7 in ??? #1 0x7f06bf0720dd in ??? #2 0x7f06be4bffcf in ??? #3 0x7f06be4bff47 in ??? #4 0x7f06be4c18b0 in ??? #5 0x7f06be50a906 in ??? #6 0x7f06be511979 in ??? #7 0x7f06be516118 in ??? #8 0x7f06be51835c in ??? #9 0x55c83ae38d06 in __dbcsr_allocate_wrap_MOD_allocate_1d_i at /workspace/cp2k/exts/dbcsr/src/tensors/dbcsr_allocate_wrap.F:76 #10 0x55c83ae97688 in __dbcsr_tensor_index_MOD_create_nd_to_2d_mapping at /workspace/cp2k/exts/dbcsr/src/tensors/dbcsr_tensor_index.F:94 #11 0x55c83ae7d64a in __dbcsr_tensor_types_MOD_dbcsr_t_distribution_new_expert at /workspace/cp2k/exts/dbcsr/src/tensors/dbcsr_tensor_types.F:640 #12 0x55c83ae80682 in dbcsr_t_distribution_remap at /workspace/cp2k/exts/dbcsr/src/tensors/dbcsr_tensor_types.F:1320 #13 0x55c83ae80682 in __dbcsr_tensor_types_MOD_dbcsr_t_create_new at /workspace/cp2k/exts/dbcsr/src/tensors/dbcsr_tensor_types.F:783 #14 0x55c839a5f91f in __qs_tensors_types_MOD_create_2c_tensor at /workspace/cp2k/src/qs_tensors_types.F:405 #15 0x55c83992220d in hfx_ri_init at /workspace/cp2k/src/hfx_types.F:1347 #16 0x55c83992220d in hfx_ri_init_read_input at /workspace/cp2k/src/hfx_types.F:1175 #17 0x55c83992220d in hfx_ri_init_read_input_from_hfx at /workspace/cp2k/src/hfx_types.F:1071 #18 0x55c83992220d in __hfx_types_MOD_hfx_create at /workspace/cp2k/src/hfx_types.F:977 #19 0x55c8395da337 in __qs_environment_MOD_qs_init at /workspace/cp2k/src/qs_environment.F:413 #20 0x55c838f5f9fe in __f77_interface_MOD_create_force_env at /workspace/cp2k/src/f77_interface.F:775 #21 0x55c838b074f4 in cp2k_run at /workspace/cp2k/src/start/cp2k_runs.F:297 #22 0x55c838b0b4f4 in __cp2k_runs_MOD_run_input at /workspace/cp2k/src/start/cp2k_runs.F:983 #23 0x55c838ae913e in cp2k at /workspace/cp2k/src/start/cp2k.F:337 #24 0x55c838ab9dce 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-2020-12-05_12-30-22/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 0x7f6afb606ea7 in ??? #1 0x7f6afb6060dd in ??? #2 0x7f6afaa53fcf in ??? #3 0x7f6afaa53f47 in ??? #4 0x7f6afaa558b0 in ??? #5 0x7f6afaa9e906 in ??? #6 0x7f6afaaa5979 in ??? #7 0x7f6afaaa5c1d in ??? #8 0x7f6afaaa9847 in ??? #9 0x7f6afaaac35c in ??? #10 0x7f6afb6063c4 in ??? #11 0x7f6afb6c854b in ??? #12 0x7f6afb6d6d47 in ??? #13 0x55b9a38b8658 in hfx_print_info at /workspace/cp2k/src/hfx_types.F:2675 #14 0x55b9a38d740c in __hfx_types_MOD_hfx_create at /workspace/cp2k/src/hfx_types.F:985 #15 0x55b9a358e337 in __qs_environment_MOD_qs_init at /workspace/cp2k/src/qs_environment.F:413 #16 0x55b9a2f139fe in __f77_interface_MOD_create_force_env at /workspace/cp2k/src/f77_interface.F:775 #17 0x55b9a2abb4f4 in cp2k_run at /workspace/cp2k/src/start/cp2k_runs.F:297 #18 0x55b9a2abf4f4 in __cp2k_runs_MOD_run_input at /workspace/cp2k/src/start/cp2k_runs.F:983 #19 0x55b9a2a9d13e in cp2k at /workspace/cp2k/src/start/cp2k.F:337 #20 0x55b9a2a6ddce 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-2020-12-05_12-30-22/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 0x7fbebd6e9ea7 in ??? #1 0x7fbebd6e90dd in ??? #2 0x7fbebcb36fcf in ??? #3 0x7fbebcb36f47 in ??? #4 0x7fbebcb388b0 in ??? #5 0x7fbebcb81906 in ??? #6 0x7fbebcb88979 in ??? #7 0x7fbebcb88c1d in ??? #8 0x7fbebcb8c847 in ??? #9 0x7fbebcb8f35c in ??? #10 0x56290cf60769 in hfx_ri_init at /workspace/cp2k/src/hfx_types.F:1361 #11 0x56290cf60769 in hfx_ri_init_read_input at /workspace/cp2k/src/hfx_types.F:1175 #12 0x56290cf60769 in hfx_ri_init_read_input_from_hfx at /workspace/cp2k/src/hfx_types.F:1071 #13 0x56290cf60769 in __hfx_types_MOD_hfx_create at /workspace/cp2k/src/hfx_types.F:977 #14 0x56290cc15337 in __qs_environment_MOD_qs_init at /workspace/cp2k/src/qs_environment.F:413 #15 0x56290c59a9fe in __f77_interface_MOD_create_force_env at /workspace/cp2k/src/f77_interface.F:775 #16 0x56290c1424f4 in cp2k_run at /workspace/cp2k/src/start/cp2k_runs.F:297 #17 0x56290c1464f4 in __cp2k_runs_MOD_run_input at /workspace/cp2k/src/start/cp2k_runs.F:983 #18 0x56290c12413e in cp2k at /workspace/cp2k/src/start/cp2k.F:337 #19 0x56290c0f4dce 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-2020-12-05_12-30-22/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 0x7fdf0f8b9ea7 in ??? #1 0x7fdf0f8b90dd in ??? #2 0x7fdf0ed06fcf in ??? #3 0x7fdf0ed06f47 in ??? #4 0x7fdf0ed088b0 in ??? #5 0x7fdf0ed51906 in ??? #6 0x7fdf0ed58979 in ??? #7 0x7fdf0ed58c1d in ??? #8 0x7fdf0ed5c847 in ??? #9 0x7fdf0ed5f35c in ??? #10 0x561276b0d484 in hfx_ri_init at /workspace/cp2k/src/hfx_types.F:1343 #11 0x561276b0d484 in hfx_ri_init_read_input at /workspace/cp2k/src/hfx_types.F:1175 #12 0x561276b0d484 in hfx_ri_init_read_input_from_hfx at /workspace/cp2k/src/hfx_types.F:1071 #13 0x561276b0d484 in __hfx_types_MOD_hfx_create at /workspace/cp2k/src/hfx_types.F:977 #14 0x5612767c6337 in __qs_environment_MOD_qs_init at /workspace/cp2k/src/qs_environment.F:413 #15 0x56127614b9fe in __f77_interface_MOD_create_force_env at /workspace/cp2k/src/f77_interface.F:775 #16 0x561275cf34f4 in cp2k_run at /workspace/cp2k/src/start/cp2k_runs.F:297 #17 0x561275cf74f4 in __cp2k_runs_MOD_run_input at /workspace/cp2k/src/start/cp2k_runs.F:983 #18 0x561275cd513e in cp2k at /workspace/cp2k/src/start/cp2k.F:337 #19 0x561275ca5dce 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-2020-12-05_12-30-22/QS/regtest-hfx-ri/CH3-ADMM.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 -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 0x7f9575c28ea7 in ??? #1 0x7f9575c280dd in ??? #2 0x7f9575075fcf in ??? #3 0x7f9575075f47 in ??? #4 0x7f95750778b0 in ??? #5 0x7f95750c0906 in ??? #6 0x7f95750c7979 in ??? #7 0x7f95750c7c1d in ??? #8 0x7f95750cb847 in ??? #9 0x7f95750ce35c in ??? #10 0x7f9575c283c4 in ??? #11 0x7f9575cea54b in ??? #12 0x7f9575cf8d47 in ??? #13 0x55d38ab24658 in hfx_print_info at /workspace/cp2k/src/hfx_types.F:2675 #14 0x55d38ab4340c in __hfx_types_MOD_hfx_create at /workspace/cp2k/src/hfx_types.F:985 #15 0x55d38a7fa337 in __qs_environment_MOD_qs_init at /workspace/cp2k/src/qs_environment.F:413 #16 0x55d38a17f9fe in __f77_interface_MOD_create_force_env at /workspace/cp2k/src/f77_interface.F:775 #17 0x55d389d274f4 in cp2k_run at /workspace/cp2k/src/start/cp2k_runs.F:297 #18 0x55d389d2b4f4 in __cp2k_runs_MOD_run_input at /workspace/cp2k/src/start/cp2k_runs.F:983 #19 0x55d389d0913e in cp2k at /workspace/cp2k/src/start/cp2k.F:337 #20 0x55d389cd9dce 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-2020-12-05_12-30-22/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 0x7f3056265ea7 in ??? #1 0x7f30562650dd in ??? #2 0x7f30556b2fcf in ??? #3 0x7f30556b2f47 in ??? #4 0x7f30556b48b0 in ??? #5 0x7f30556fd906 in ??? #6 0x7f3055704979 in ??? #7 0x7f3055704c1d in ??? #8 0x7f3055708847 in ??? #9 0x7f305570b35c in ??? #10 0x561120415484 in hfx_ri_init at /workspace/cp2k/src/hfx_types.F:1343 #11 0x561120415484 in hfx_ri_init_read_input at /workspace/cp2k/src/hfx_types.F:1175 #12 0x561120415484 in hfx_ri_init_read_input_from_hfx at /workspace/cp2k/src/hfx_types.F:1071 #13 0x561120415484 in __hfx_types_MOD_hfx_create at /workspace/cp2k/src/hfx_types.F:977 #14 0x5611200ce337 in __qs_environment_MOD_qs_init at /workspace/cp2k/src/qs_environment.F:413 #15 0x56111fa539fe in __f77_interface_MOD_create_force_env at /workspace/cp2k/src/f77_interface.F:775 #16 0x56111f5fb4f4 in cp2k_run at /workspace/cp2k/src/start/cp2k_runs.F:297 #17 0x56111f5ff4f4 in __cp2k_runs_MOD_run_input at /workspace/cp2k/src/start/cp2k_runs.F:983 #18 0x56111f5dd13e in cp2k at /workspace/cp2k/src/start/cp2k.F:337 #19 0x56111f5addce 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-2020-12-05_12-30-22/QS/regtest-hfx-ri/Ne-hybrid-periodic-shortrange.inp.out 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 0x7feca62e4ea7 in ??? #1 0x7feca62e40dd in ??? #2 0x7feca5731fcf in ??? #3 0x7feca5731f47 in ??? #4 0x7feca57338b0 in ??? #5 0x7feca577c906 in ??? #6 0x7feca5783979 in ??? #7 0x7feca5788118 in ??? #8 0x7feca578a35c in ??? #9 0x55ab43e46f08 in __list_callstackentry_MOD_list_callstackentry_push at /workspace/cp2k/src/common/list_callstackentry.F:25 #10 0x55ab43e124e1 in __timings_MOD_timeset_handler at /workspace/cp2k/src/common/timings.F:259 #11 0x55ab43f464d4 in __dbcsr_mpiwrap_MOD_mp_comm_dup at /workspace/cp2k/exts/dbcsr/src/mpi/dbcsr_mpiwrap.F:1097 #12 0x55ab43f464d4 in __dbcsr_mpiwrap_MOD_mp_comm_split_direct at /workspace/cp2k/exts/dbcsr/src/mpi/dbcsr_mpiwrap.F:1483 #13 0x55ab4413f5d9 in __dbcsr_tas_split_MOD_dbcsr_tas_create_split_rows_or_cols at /workspace/cp2k/exts/dbcsr/src/tas/dbcsr_tas_split.F:104 #14 0x55ab4413fa37 in __dbcsr_tas_split_MOD_dbcsr_tas_create_split at /workspace/cp2k/exts/dbcsr/src/tas/dbcsr_tas_split.F:362 #15 0x55ab44168cc8 in __dbcsr_tas_base_MOD_dbcsr_tas_distribution_new at /workspace/cp2k/exts/dbcsr/src/tas/dbcsr_tas_base.F:397 #16 0x55ab440aba5b in __dbcsr_tensor_types_MOD_dbcsr_t_distribution_new_expert at /workspace/cp2k/exts/dbcsr/src/tensors/dbcsr_tensor_types.F:657 #17 0x55ab440b6e00 in __dbcsr_tensor_types_MOD_dbcsr_t_distribution_new at /workspace/cp2k/exts/dbcsr/src/tensors/dbcsr_tensor_types.F:580 #18 0x55ab42c8c7ab in __qs_tensors_types_MOD_create_2c_tensor at /workspace/cp2k/src/qs_tensors_types.F:404 #19 0x55ab42b4f20d in hfx_ri_init at /workspace/cp2k/src/hfx_types.F:1347 #20 0x55ab42b4f20d in hfx_ri_init_read_input at /workspace/cp2k/src/hfx_types.F:1175 #21 0x55ab42b4f20d in hfx_ri_init_read_input_from_hfx at /workspace/cp2k/src/hfx_types.F:1071 #22 0x55ab42b4f20d in __hfx_types_MOD_hfx_create at /workspace/cp2k/src/hfx_types.F:977 #23 0x55ab42807337 in __qs_environment_MOD_qs_init at /workspace/cp2k/src/qs_environment.F:413 #24 0x55ab4218c9fe in __f77_interface_MOD_create_force_env at /workspace/cp2k/src/f77_interface.F:775 #25 0x55ab41d344f4 in cp2k_run at /workspace/cp2k/src/start/cp2k_runs.F:297 #26 0x55ab41d384f4 in __cp2k_runs_MOD_run_input at /workspace/cp2k/src/start/cp2k_runs.F:983 #27 0x55ab41d1613e in cp2k at /workspace/cp2k/src/start/cp2k.F:337 #28 0x55ab41ce6dce 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-2020-12-05_12-30-22/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 0x7fe30d881ea7 in ??? #1 0x7fe30d8810dd in ??? #2 0x7fe30cccefcf in ??? #3 0x7fe30cccef47 in ??? #4 0x7fe30ccd08b0 in ??? #5 0x7fe30cd19906 in ??? #6 0x7fe30cd20979 in ??? #7 0x7fe30cd20c1d in ??? #8 0x7fe30cd24847 in ??? #9 0x7fe30cd2735c in ??? #10 0x5609138d2580 in __dbcsr_tensor_split_MOD_dbcsr_t_split_blocks_generic at /workspace/cp2k/exts/dbcsr/src/tensors/dbcsr_tensor_split.F:194 #11 0x5609138d7a03 in __dbcsr_tensor_split_MOD_dbcsr_t_make_compatible_blocks at /workspace/cp2k/exts/dbcsr/src/tensors/dbcsr_tensor_split.F:597 #12 0x56091386c104 in dbcsr_t_copy_expert at /workspace/cp2k/exts/dbcsr/src/tensors/dbcsr_tensor.F:207 #13 0x56091388e6ec in __dbcsr_tensor_MOD_dbcsr_t_copy at /workspace/cp2k/exts/dbcsr/src/tensors/dbcsr_tensor.F:135 #14 0x560912ca7530 in __mp2_integrals_MOD_mp2_ri_gpw_compute_in at /workspace/cp2k/src/mp2_integrals.F:905 #15 0x560912b6e67d in __mp2_gpw_MOD_mp2_gpw_main at /workspace/cp2k/src/mp2_gpw.F:430 #16 0x560912adf75b in __mp2_MOD_mp2_main at /workspace/cp2k/src/mp2.F:692 #17 0x5609120548d4 in __qs_energy_MOD_qs_energies at /workspace/cp2k/src/qs_energy.F:91 #18 0x560911982157 in __qs_force_MOD_qs_calc_energy_force at /workspace/cp2k/src/qs_force.F:117 #19 0x56091191d5ed in __force_env_methods_MOD_force_env_calc_energy_force at /workspace/cp2k/src/force_env_methods.F:271 #20 0x56091156daec in cp2k_run at /workspace/cp2k/src/start/cp2k_runs.F:345 #21 0x56091156f4f4 in __cp2k_runs_MOD_run_input at /workspace/cp2k/src/start/cp2k_runs.F:983 #22 0x56091154d13e in cp2k at /workspace/cp2k/src/start/cp2k.F:337 #23 0x56091151ddce 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-2020-12-05_12-30-22/QS/regtest-ri-laplace-mp2-cubic/RI_laplace_cubic_MP2_CH3.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 *** 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 corrupted size vs. prev_size Program received signal SIGABRT: Process abort signal. Backtrace for this error: #0 0x7fd3ac042ea7 in ??? #1 0x7fd3ac0420dd in ??? #2 0x7fd3ab48ffcf in ??? #3 0x7fd3ab48ff47 in ??? #4 0x7fd3ab4918b0 in ??? #5 0x7fd3ab4da906 in ??? #6 0x7fd3ab4e1979 in ??? #7 0x7fd3ab4e627d in ??? #8 0x7fd3ab4e835c in ??? #9 0x5557de7b3911 in __dbcsr_array_list_methods_MOD_create_array_list at /workspace/cp2k/exts/dbcsr/src/tensors/dbcsr_array_list_methods.F:101 #10 0x5557de7d9f64 in __dbcsr_tensor_types_MOD_dbcsr_t_distribution_new_expert at /workspace/cp2k/exts/dbcsr/src/tensors/dbcsr_tensor_types.F:615 #11 0x5557de7dd682 in dbcsr_t_distribution_remap at /workspace/cp2k/exts/dbcsr/src/tensors/dbcsr_tensor_types.F:1320 #12 0x5557de7dd682 in __dbcsr_tensor_types_MOD_dbcsr_t_create_new at /workspace/cp2k/exts/dbcsr/src/tensors/dbcsr_tensor_types.F:783 #13 0x5557de7caea0 in __dbcsr_tensor_split_MOD_dbcsr_t_split_blocks_generic at /workspace/cp2k/exts/dbcsr/src/tensors/dbcsr_tensor_split.F:162 #14 0x5557de7d0a59 in __dbcsr_tensor_split_MOD_dbcsr_t_make_compatible_blocks at /workspace/cp2k/exts/dbcsr/src/tensors/dbcsr_tensor_split.F:599 #15 0x5557de765104 in dbcsr_t_copy_expert at /workspace/cp2k/exts/dbcsr/src/tensors/dbcsr_tensor.F:207 #16 0x5557de7876ec in __dbcsr_tensor_MOD_dbcsr_t_copy at /workspace/cp2k/exts/dbcsr/src/tensors/dbcsr_tensor.F:135 #17 0x5557ddba0530 in __mp2_integrals_MOD_mp2_ri_gpw_compute_in at /workspace/cp2k/src/mp2_integrals.F:905 #18 0x5557dda6767d in __mp2_gpw_MOD_mp2_gpw_main at /workspace/cp2k/src/mp2_gpw.F:430 #19 0x5557dd9d875b in __mp2_MOD_mp2_main at /workspace/cp2k/src/mp2.F:692 #20 0x5557dcf4d8d4 in __qs_energy_MOD_qs_energies at /workspace/cp2k/src/qs_energy.F:91 #21 0x5557dc87b157 in __qs_force_MOD_qs_calc_energy_force at /workspace/cp2k/src/qs_force.F:117 #22 0x5557dc8165ed in __force_env_methods_MOD_force_env_calc_energy_force at /workspace/cp2k/src/force_env_methods.F:271 #23 0x5557dc466aec in cp2k_run at /workspace/cp2k/src/start/cp2k_runs.F:345 #24 0x5557dc4684f4 in __cp2k_runs_MOD_run_input at /workspace/cp2k/src/start/cp2k_runs.F:983 #25 0x5557dc44613e in cp2k at /workspace/cp2k/src/start/cp2k.F:337 #26 0x5557dc416dce 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-2020-12-05_12-30-22/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 *** *** 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 Program received signal SIGSEGV: Segmentation fault - invalid memory reference. Backtrace for this error: #0 0x7fa44462bea7 in ??? #1 0x7fa44462b0dd in ??? #2 0x7fa443a78fcf in ??? #3 0x7fa44637d8c3 in ??? EXIT CODE: 139 MEANING: RUNTIME FAIL xxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxx -------------------------------------------------------------------------- regtesting location summary file: /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-12-05_12-30-22/summary.txt regtesting location error_summary file: /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-12-05_12-30-22/error_summary regtesting location memory_summary file: /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-12-05_12-30-22/memory_summary regtesting location output dir: /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-12-05_12-30-22 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=96.84, yerr=0.0 PlotPoint: name="99th_percentile", plot="timings", label="99th %ile", y=38.736399999999925, yerr=0.0 PlotPoint: name="98th_percentile", plot="timings", label="98th %ile", y=27.071600000000018, yerr=0.0 PlotPoint: name="95th_percentile", plot="timings", label="95th %ile", y=16.633999999999993, yerr=0.0 PlotPoint: name="90th_percentile", plot="timings", label="90th %ile", y=10.63, yerr=0.0 PlotPoint: name="80th_percentile", plot="timings", label="80th %ile", y=5.254000000000001, yerr=0.0 --------------------------------- Summary -------------------------------- Number of FAILED tests 57 Number of WRONG tests 1 Number of CORRECT tests 3271 Total number of tests 3329 GREPME 57 1 3271 0 3329 X Summary: correct: 3271 / 3329; wrong: 1; failed: 57; 15min Status: FAILED -------------------------------------------------------------------------- Regtest took 924.00 seconds. -------------------------------------------------------------------------- Sat Dec 5 12:45:45 UTC 2020 *************************** testing ended ******************************** EndDate: 2020-12-05 12:45:45+00:00