StartDate: 2020-09-19 21:56:53+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: 4ce1476d1f83614fefa1252d0f999b9c8796171b CommitTime: 2020-09-19 23:26:29 +0200 CommitAuthor: Ole Schütt CommitSubject: grid: Check floating point exceptions in grid_collocate_replay Trying to pull image cp2k-toolchain-gcc6... success :-) Trying to pull image cp2k-gcc6... success :-) #################### Running Image cp2k-gcc6 #################### ========== Fetching Git Commit ========== CommitSHA: 4ce1476d1f83614fefa1252d0f999b9c8796171b CommitTime: 2020-09-19 23:26:29 +0200 CommitAuthor: Ole Schütt CommitSubject: grid: Check floating point exceptions in grid_collocate_replay ========== Cleaning Build Cache ========== Discovering programs ... rm -rf /workspace/cp2k/obj/precommit rm -rf /workspace/cp2k/obj/prettified rm -rf /workspace/cp2k/obj/doxified rm -rf /workspace/cp2k/regtesting/local/ssmp/TEST-* rm -rf /workspace/cp2k/regtesting/local/ssmp/LAST-* rm -rf /workspace/cp2k/exe /workspace/cp2k/obj /workspace/cp2k/lib /workspace/cp2k/regtesting ========== 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 Sep 19 22:06:12 UTC 2020 configuration: local-ssmp regtesting location summary file: /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-09-19_22-06-12/summary.txt regtesting location error_summary file: /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-09-19_22-06-12/error_summary regtesting location memory_summary file: /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-09-19_22-06-12/memory_summary regtesting location output dir: /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-09-19_22-06-12 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: 4ce1476d1f83614fefa1252d0f999b9c8796171b 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: d2dfe6e25efde255f72ac27f542124b69c7af1c2 CommitTime: 2020-09-19 23:26:29 +0200 CommitAuthor: Ole Schütt CommitAuthorEmail: ole.schuett@cp2k.org CommitSubject: grid: Check floating point exceptions in grid_collocate_replay --------------------------- Resource limits ------------------------------ RESOURCE DESCRIPTION SOFT HARD UNITS AS address space limit unlimited unlimited bytes CORE max core file size 0 0 bytes CPU CPU time unlimited unlimited seconds DATA max data size unlimited unlimited bytes FSIZE max file size unlimited unlimited bytes LOCKS max number of file locks held unlimited unlimited locks MEMLOCK max locked-in-memory address space 16777216 16777216 bytes MSGQUEUE max bytes in POSIX mqueues 819200 819200 bytes NICE max nice prio allowed to raise 0 0 NOFILE max number of open files 1048576 1048576 files NPROC max number of processes unlimited unlimited processes RSS max resident set size unlimited unlimited bytes RTPRIO max real-time priority 0 0 RTTIME timeout for real-time tasks unlimited unlimited microsecs SIGPENDING max number of pending signals 115564 115564 signals STACK max stack size 8388608 unlimited bytes --------------------------- SELinux -------------------------------------- No SELinux installation found --------------------------- Preparations --------------------------------- Quick testing, no realclean --------------------------- ARCH-file ------------------------------------ CC = gcc CXX = g++ AR = ar -r FC = gfortran LD = gfortran # DFLAGS = -D__LIBXSMM -D__FFTW3 -D__LIBINT -D__LIBXC -D__SPGLIB # 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-1.15.1/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-1.15.1/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-1.15.1/lib' -Wl,-rpath='/opt/cp2k-toolchain/install/spglib-1.15.1/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-rc17 (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-2020-09-19_22-06-12/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 (0x00007ffcec95c000) libsymspg.so.1 => /opt/cp2k-toolchain/install/spglib-1.15.1/lib/libsymspg.so.1 (0x00007faf503de000) libdl.so.2 => /lib/x86_64-linux-gnu/libdl.so.2 (0x00007faf501da000) libpthread.so.0 => /lib/x86_64-linux-gnu/libpthread.so.0 (0x00007faf4ffbb000) libfftw3.so.3 => /usr/lib/x86_64-linux-gnu/libfftw3.so.3 (0x00007faf4fbb9000) libfftw3_omp.so.3 => /usr/lib/x86_64-linux-gnu/libfftw3_omp.so.3 (0x00007faf4f9b2000) libopenblas.so.0 => /usr/lib/x86_64-linux-gnu/libopenblas.so.0 (0x00007faf4d70c000) libstdc++.so.6 => /usr/lib/x86_64-linux-gnu/libstdc++.so.6 (0x00007faf4d383000) libgfortran.so.3 => /usr/lib/x86_64-linux-gnu/libgfortran.so.3 (0x00007faf4d052000) libm.so.6 => /lib/x86_64-linux-gnu/libm.so.6 (0x00007faf4ccb4000) libgomp.so.1 => /usr/lib/x86_64-linux-gnu/libgomp.so.1 (0x00007faf4ca85000) libgcc_s.so.1 => /lib/x86_64-linux-gnu/libgcc_s.so.1 (0x00007faf4c86d000) libc.so.6 => /lib/x86_64-linux-gnu/libc.so.6 (0x00007faf4c47c000) /lib64/ld-linux-x86-64.so.2 (0x00007faf5451c000) libgfortran.so.4 => /usr/lib/x86_64-linux-gnu/libgfortran.so.4 (0x00007faf4c09d000) libquadmath.so.0 => /usr/lib/x86_64-linux-gnu/libquadmath.so.0 (0x00007faf4be5d000) -------------------------------------------------------------------------- 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-2020-09-19_22-06-12/test/UNIT/parallel_rng_types_unittest (1 of 253) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-09-19_22-06-12/UNIT/parallel_rng_types_unittest parallel_rng_types_unittest - OK ( 1.00 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-09-19_22-06-12/tests/UNIT/parallel_rng_types_unittest (1 of 253) done in 1.00 sec Starting unit test in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-09-19_22-06-12/test/UNIT/libcp2k_unittest (2 of 253) Starting unit test in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-09-19_22-06-12/test/UNIT/grid_collocate_unittest (3 of 253) Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-09-19_22-06-12/tests/QS/regtest-corr_dipm (4 of 253) Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-09-19_22-06-12/tests/QS/regtest-admm-gapw (5 of 253) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-09-19_22-06-12/UNIT/libcp2k_unittest libcp2k_unittest - OK ( 2.00 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-09-19_22-06-12/tests/UNIT/libcp2k_unittest (2 of 253) done in 2.00 sec >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-09-19_22-06-12/UNIT/grid_collocate_unittest grid_collocate_unittest - OK ( 1.00 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-09-19_22-06-12/tests/UNIT/grid_collocate_unittest (3 of 253) done in 1.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-09-19_22-06-12/tests/QS/regtest-rs-dhft (6 of 253) Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-09-19_22-06-12/tests/QS/regtest-sos-mp2-lr (7 of 253) Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-09-19_22-06-12/tests/QS/regtest-rpa-lr (8 of 253) Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-09-19_22-06-12/tests/QS/regtest-mp2-lr (9 of 253) Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-09-19_22-06-12/tests/QS/regtest-xastdp (10 of 253) Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-09-19_22-06-12/tests/QS/regtest-negf (11 of 253) Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-09-19_22-06-12/tests/QS/regtest-negf-fft (12 of 253) Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-09-19_22-06-12/tests/QS/regtest-ri-rpa-axk (13 of 253) Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-09-19_22-06-12/tests/QS/regtest-ri-rpa-rse (14 of 253) Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-09-19_22-06-12/tests/QS/regtest-cdft-hirshfeld (15 of 253) Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-09-19_22-06-12/tests/QS/regtest-embed (16 of 253) Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-09-19_22-06-12/tests/QS/regtest-pod (17 of 253) Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-09-19_22-06-12/tests/QS/regtest-debug-1 (18 of 253) Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-09-19_22-06-12/tests/QS/regtest-debug-2 (19 of 253) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-09-19_22-06-12/tests/QS/regtest-cdft-hirshfeld HeH-noconstraint.inp -3.01067446615063 OK ( 1.71 sec) He+-noconstraint.inp -2.05007934458370 OK ( 0.47 sec) H-noconstraint.inp -0.45734465780295 OK ( 0.44 sec) HeH-cdft-1.inp 1.135281643193 OK ( 0.38 sec) HeH-cdft-2.inp 1.681172869381 OK ( 0.34 sec) HeH-cdft-3.inp 1.197176182543 OK ( 0.57 sec) HeH-cdft-4.inp 1.567706385507 OK ( 0.48 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-09-19_22-06-12/tests/QS/regtest-cdft-hirshfeld (15 of 253) done in 8.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-09-19_22-06-12/tests/QS/regtest-debug-3 (20 of 253) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-09-19_22-06-12/tests/QS/regtest-rs-dhft CH3-rsLDAlrMP2.inp -6.235769997144246 OK ( 7.13 sec) H2O-srLDAlrMP2.inp -14.953293495364390 OK ( 7.28 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-09-19_22-06-12/tests/QS/regtest-rs-dhft (6 of 253) done in 16.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-09-19_22-06-12/tests/QS/regtest-cdft-diag (21 of 253) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-09-19_22-06-12/tests/QS/regtest-ri-rpa-rse RI_RPA_RSE_H2_minus.inp -1.006685757774932 OK ( 12.77 sec) Cubic_RPA_RSE_H2.inp RUNTIME FAIL <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-09-19_22-06-12/tests/QS/regtest-ri-rpa-rse (14 of 253) done in 17.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-09-19_22-06-12/tests/xTB/regtest-1 (22 of 253) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-09-19_22-06-12/tests/QS/regtest-corr_dipm run-corr_dipm-RKS.inp 0.0002025426 OK ( 4.49 sec) run-corr_dipm-UKS.inp 0.0002023505 OK ( 19.03 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-09-19_22-06-12/tests/QS/regtest-corr_dipm (4 of 253) done in 25.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-09-19_22-06-12/tests/xTB/regtest-2 (23 of 253) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-09-19_22-06-12/tests/QS/regtest-sos-mp2-lr H2O-sos-mp2-cubic-lr.inp RUNTIME FAIL H2O-sos-mp2-lr.inp -16.861066997406528 OK ( 11.60 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-09-19_22-06-12/tests/QS/regtest-sos-mp2-lr (7 of 253) done in 25.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-09-19_22-06-12/tests/xTB/regtest-3 (24 of 253) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-09-19_22-06-12/tests/QS/regtest-mp2-lr H2O-mp2-direct-lr.inp -76.049579373261906 OK ( 7.13 sec) H2O-mp2-gpw-lr.inp -16.964068900722371 OK ( 5.62 sec) H2O-ri-mp2-lr.inp -16.861821881784447 OK ( 7.85 sec) H2O-ri-mp2-lr-mme.inp RUNTIME FAIL <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-09-19_22-06-12/tests/QS/regtest-mp2-lr (9 of 253) done in 38.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-09-19_22-06-12/tests/xTB/regtest-4 (25 of 253) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-09-19_22-06-12/tests/QS/regtest-rpa-lr H2O-ri-rpa-lr.inp -16.847828959621268 OK ( 7.90 sec) H2O-ri-rpa-lr-mme.inp RUNTIME FAIL H2O-rpa-axk-lr.inp -16.840956522835633 OK ( 16.88 sec) H2O-rpa-cubic-lr.inp RUNTIME FAIL H2O-rpa-cubic-lr-mme.inp RUNTIME FAIL <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-09-19_22-06-12/tests/QS/regtest-rpa-lr (8 of 253) done in 51.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-09-19_22-06-12/tests/xTB/regtest-5 (26 of 253) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-09-19_22-06-12/tests/QS/regtest-negf li_chain.inp - OK ( 50.85 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-09-19_22-06-12/tests/QS/regtest-negf (11 of 253) done in 53.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-09-19_22-06-12/tests/xTB/regtest-debug (27 of 253) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-09-19_22-06-12/tests/xTB/regtest-4 H2O-32-xtb-ls-1.inp -46.141216327501141 OK ( 1.41 sec) H2O-32-xtb-ls-2.inp -46.150675466617464 OK ( 0.48 sec) H2O-32-xtb-ls-3.inp -92.315985244652211 OK ( 0.56 sec) H2O-32-xtb-ls-4.inp -92.315984055047508 OK ( 0.84 sec) H2O-32-xtb-ls-5.inp -92.315984900840121 OK ( 0.75 sec) H2O-32-xtb-ls-6.inp -92.315984055047522 OK ( 0.65 sec) H2O-32-xtb-ls-7.inp -92.315984880279288 OK ( 0.75 sec) H2O-32-xtb-ls-8.inp -92.315984903564328 OK ( 0.69 sec) H2O-xtb-tc2-1.inp -92.315984177510984 OK ( 0.71 sec) H2O-xtb-tc2-2.inp -92.315984177511126 OK ( 0.64 sec) H2O-32-xtb-trs4.inp -46.150675498649107 OK ( 0.42 sec) H2O-32-xtb-trs4-dyn.inp -46.150675498649122 OK ( 0.45 sec) h2o_vib.inp 1465.675518 OK ( 3.30 sec) tmol.inp -41.908538858132417 OK ( 0.71 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-09-19_22-06-12/tests/xTB/regtest-4 (25 of 253) done in 18.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-09-19_22-06-12/tests/QS/regtest-almo-strong (28 of 253) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-09-19_22-06-12/tests/QS/regtest-negf-fft li_chain_kp.inp - OK ( 55.49 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-09-19_22-06-12/tests/QS/regtest-negf-fft (12 of 253) done in 56.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-09-19_22-06-12/tests/QS/regtest-cdft-5 (29 of 253) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-09-19_22-06-12/tests/QS/regtest-ri-rpa-axk RPA_AXK_H2O.inp -17.230507411415687 OK ( 30.42 sec) RPA_AXK_H2O_svd.inp -17.230359328507134 OK ( 29.39 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-09-19_22-06-12/tests/QS/regtest-ri-rpa-axk (13 of 253) done in 61.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-09-19_22-06-12/tests/Pimd/regtest-1 (30 of 253) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-09-19_22-06-12/tests/xTB/regtest-debug ch2o_t01.inp 0.108915750509E+01 OK ( 0.46 sec) ch2o_t02.inp 0.108915750509E+01 OK ( 0.60 sec) ch2o_t03.inp 0.114591982142E+01 OK ( 1.14 sec) ch2o_t04.inp 0.109829662200E+01 OK ( 5.58 sec) ch2o_t05.inp 0.226843652140E+02 OK ( 0.44 sec) ch2o_t06.inp 0.230117849452E+02 OK ( 1.15 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-09-19_22-06-12/tests/xTB/regtest-debug (27 of 253) done in 12.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-09-19_22-06-12/tests/Pimd/regtest-2 (31 of 253) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-09-19_22-06-12/tests/xTB/regtest-2 H2O-field-gopt.inp -5.76900010501961 OK ( 0.92 sec) H2O-field-gopt-lsd.inp -5.76960970095197 OK ( 3.09 sec) H2O-field.inp - OK ( 7.77 sec) H2O-field-lsd.inp -5.76948986131183 OK ( 0.75 sec) HF-field.inp -5.62817044142139 OK ( 1.89 sec) HF-field-gopt.inp -5.66007154952495 OK ( 0.84 sec) HF-field-debug.inp - OK ( 11.18 sec) HF-dfilter-debug.inp - OK ( 5.49 sec) HF-dfield-gopt.inp -5.66113975857426 OK ( 2.26 sec) HF-dfield.inp -5.66099020966660 OK ( 0.81 sec) HF-dfield-debug.inp - OK ( 5.45 sec) HF-loc-field.inp -5.65286303322644 OK ( 0.16 sec) HF-loc-field-gopt.inp -5.66976248296214 OK ( 1.06 sec) HF-loc-field-debug.inp - OK ( 1.19 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-09-19_22-06-12/tests/xTB/regtest-2 (23 of 253) done in 49.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-09-19_22-06-12/tests/QS/regtest-mp2-grad (32 of 253) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-09-19_22-06-12/tests/QS/regtest-cdft-5 He2H-noconstraint.inp -5.88335521102486 OK ( 0.85 sec) He2H-cdft-state-1a.inp 1.594524947120 OK ( 2.02 sec) He2H-cdft-state-1b.inp 0.515235783268 OK ( 3.58 sec) He2H-cdft-state-2a.inp 1.994632273723 OK ( 3.18 sec) He2H-cdft-state-2b.inp 1.852668458820 OK ( 1.63 sec) He2H-mixed-cdft-1.inp -6.84813719635822 OK ( 1.51 sec) He2H-mixed-cdft-2.inp -7.90368524446060 OK ( 1.27 sec) He2H-mixed-cdft-3.inp -5.78009324694710 OK ( 1.12 sec) He2H-mixed-cdft-4.inp -6.73674734014233 OK ( 5.96 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-09-19_22-06-12/tests/QS/regtest-cdft-5 (29 of 253) done in 26.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-09-19_22-06-12/tests/QS/regtest-kp-2 (33 of 253) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-09-19_22-06-12/tests/xTB/regtest-3 NdF3.inp -16.30904020314353 OK ( 0.23 sec) h2o_rtp.inp -5.76549019124211 OK ( 6.15 sec) h2o_emd.inp -5.76683221354592 OK ( 3.01 sec) si8_wan.inp -14.36403406802526 OK ( 1.86 sec) si_kp.inp -14.75266668155265 OK ( 4.66 sec) tmol.inp -41.90853885813245 OK ( 0.98 sec) ch2o.inp -7.84456570305607 OK ( 0.19 sec) ch2o_print.inp -7.84456570305607 OK ( 0.28 sec) ch2o_cube.inp -7.84456570305607 OK ( 1.58 sec) ch2o_dens.inp -7.84456570305607 OK ( 1.76 sec) ch2o_loc.inp -13.55045387785749 OK ( 1.26 sec) ch2o_mos.inp -7.84456570305607 OK ( 0.83 sec) si_print.inp -14.75266668154357 OK ( 4.61 sec) si_band.inp -14.75266668154357 OK ( 3.92 sec) H2O-geo-pdos.inp -5.76984102056605 OK ( 0.39 sec) graphite-stm.inp -7.91352193418842 OK ( 17.33 sec) si_dos.inp -14.75266668154357 OK ( 4.24 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-09-19_22-06-12/tests/xTB/regtest-3 (24 of 253) done in 60.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-09-19_22-06-12/tests/QS/regtest-pao-2 (34 of 253) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-09-19_22-06-12/tests/QS/regtest-debug-3 h2o_pbe0.inp 0.157066941183E+02 OK ( 37.06 sec) h2o_pbe0_admm.inp 0.159060491447E+02 OK ( 39.09 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-09-19_22-06-12/tests/QS/regtest-debug-3 (20 of 253) done in 78.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-09-19_22-06-12/tests/QS/regtest-tddfpt-2 (35 of 253) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-09-19_22-06-12/tests/QS/regtest-debug-1 h2o_dipole.inp 0.908927636671E+00 OK ( 10.15 sec) h2o_polar.inp 0.164538039002E+02 OK ( 13.46 sec) h2o_pdip.inp 0.961018561811E+00 OK ( 7.54 sec) h2o_periodic.inp 0.139741440658E+02 OK ( 9.81 sec) h2o_gga.inp 0.163373158130E+02 OK ( 29.30 sec) h2o_gapw.inp 0.163123128994E+02 OK ( 32.29 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-09-19_22-06-12/tests/QS/regtest-debug-1 (18 of 253) done in 106.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-09-19_22-06-12/tests/QS/regtest-tddfpt-3 (36 of 253) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-09-19_22-06-12/tests/xTB/regtest-1 ch2o.inp -7.84456570296342 OK ( 1.27 sec) ch2o_geo.inp -7.84652942485171 OK ( 0.40 sec) ch2o_lsd.inp -7.19650182424155 OK ( 1.88 sec) ch2o_smear.inp -7.19650182424154 OK ( 1.68 sec) tmol.inp -41.90853885813245 OK ( 0.68 sec) h2.inp -1.03458111733093 OK ( 0.34 sec) h2_kab.inp -0.99816595710836 OK ( 0.35 sec) h2o-md.inp -185.14802701162751 OK ( 11.88 sec) h2o_str.inp -5.76547341028038 OK ( 4.14 sec) h2o-atprop.inp -185.16704903779575 OK ( 14.16 sec) h2o-atprop0.inp -187.45499307089051 OK ( 2.20 sec) si_geo.inp -14.55678348978412 OK ( 3.37 sec) si_kp.inp -14.75431646565681 OK ( 41.78 sec) h2o_dimer.inp -11.54506384130837 OK ( 0.91 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-09-19_22-06-12/tests/xTB/regtest-1 (22 of 253) done in 91.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-09-19_22-06-12/tests/QS/regtest-p-efield (37 of 253) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-09-19_22-06-12/tests/QS/regtest-almo-strong atomic-water.inp -33.939454720717407 OK ( 11.67 sec) bn.inp -50.599959228811819 OK ( 17.52 sec) BNH2-sheet.inp -13.641848377424132 OK ( 19.53 sec) FH-chain.strong.inp -98.638850796748216 OK ( 2.66 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-09-19_22-06-12/tests/QS/regtest-almo-strong (28 of 253) done in 54.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-09-19_22-06-12/tests/QS/regtest-mp2-stress (38 of 253) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-09-19_22-06-12/tests/QS/regtest-cdft-diag He2-energy-diag.inp -4.892580810846779 OK ( 2.37 sec) He2-cdft-diag-1.inp -4.526329437291770 OK ( 2.73 sec) He2-cdft-diag-2.inp -4.526329530761117 OK ( 2.81 sec) He2-mixed-cdft-diag-1.inp 444.493157682010 OK ( 1.87 sec) He2-mixed-cdft-diag-2.inp 0.120864933677 OK ( 2.10 sec) He2-mixed-cdft-diag-3.inp 444.493471275988 OK ( 1.97 sec) He2-mixed-cdft-diag-5.inp 444.493471275988 OK ( 1.95 sec) He2-mixed-cdft-diag-6.inp 34.273313989933 OK ( 1.86 sec) He2-mixed-cdft-diag-7.inp 535.869873289158 OK ( 1.80 sec) He2-cdft-alphabeta-diag-1.inp -3.044689112625554 OK ( 2.75 sec) He2-cdft-alphabeta-diag-2.inp -3.044689417775726 OK ( 2.66 sec) He2-mixed-cdft-alphabeta-diag-1.inp 5.100790096714 OK ( 1.92 sec) He2-cdft-alphabeta-diag-md-1.inp -4.092821224522050 OK ( 14.85 sec) He2-cdft-alphabeta-diag-md-2.inp -4.332289335494084 OK ( 13.67 sec) He2-cdft-alphabeta-diag-md-3.inp -3.818257075420644 OK ( 17.59 sec) He2-cdft-alphabeta-diag-md-4.inp -4.044764550177755 OK ( 16.21 sec) He2-cdft-alphabeta-diag-3.inp -4.416814537401364 OK ( 8.91 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-09-19_22-06-12/tests/QS/regtest-cdft-diag (21 of 253) done in 105.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-09-19_22-06-12/tests/QS/regtest-ri-rpa (39 of 253) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-09-19_22-06-12/tests/QS/regtest-pod hellium-pbe-3A.inp -5.07324596212948 OK ( 13.65 sec) hellium-pbe-4A.inp -4.96152027219932 OK ( 28.16 sec) hellium-pbe-5A.inp -4.96149931111244 OK ( 21.46 sec) ethylene-pbe-4A.inp -26.56120428945597 OK ( 16.81 sec) furane-pbe-4A.inp -80.83277823390860 OK ( 43.82 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-09-19_22-06-12/tests/QS/regtest-pod (17 of 253) done in 127.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-09-19_22-06-12/tests/QS/regtest-kg (40 of 253) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-09-19_22-06-12/tests/QS/regtest-debug-2 h2o_lri.inp 0.216331241633E+02 OK ( 33.06 sec) h2o_pade_fd.inp 0.164539007391E+02 OK ( 38.09 sec) h2o_hfx.inp 0.155040875038E+02 OK ( 15.41 sec) h2o_hfx_admm.inp 0.151709407272E+02 OK ( 44.56 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-09-19_22-06-12/tests/QS/regtest-debug-2 (19 of 253) done in 134.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-09-19_22-06-12/tests/QS/regtest-ec (41 of 253) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-09-19_22-06-12/tests/QS/regtest-admm-gapw CH3-BP-MO_DIAG.inp -7.34857884918438 OK ( 8.00 sec) CH3-BP-MO_NO_DIAG.inp -7.34857884918435 OK ( 9.52 sec) CH3-BP-CAUCHY.inp -7.34857884918434 OK ( 9.81 sec) CH4-BP-CAUCHY_SUBSPACE.inp -8.05244367959404 OK ( 6.23 sec) H2+-BLOCKED-PURIFY-FULL.inp -0.50560527586201 OK ( 12.13 sec) H2O-ADMMP-OPTX.inp -16.84585714177486 OK ( 3.38 sec) O2-triplet-ADMMS.inp -31.32005439275159 OK ( 28.10 sec) MD-1.inp -8.05212222518242 OK ( 22.26 sec) H2-geo-ALL.inp -1.15560300364764 OK ( 14.01 sec) MD-2-ALL.inp -8.05318571872187 OK ( 17.77 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-09-19_22-06-12/tests/QS/regtest-admm-gapw (5 of 253) done in 135.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-09-19_22-06-12/tests/QS/regtest-gpw-4 (42 of 253) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-09-19_22-06-12/tests/QS/regtest-mp2-grad H2O_grad_mme.inp RUNTIME FAIL H2O_grad_gpw.inp -16.990049467070818 OK ( 13.59 sec) H2_H2_no_freeHFX.inp -2.307711033963849 OK ( 7.23 sec) O2_dyn.inp -31.519148246528570 OK ( 8.27 sec) O2_dyn_mme.inp RUNTIME FAIL CH_dyn_screen.inp -5.700371305106787 OK ( 11.49 sec) MOM_MP2_geoopt.inp -13.969021677281084 OK ( 11.89 sec) H2O_MD_mme.inp RUNTIME FAIL <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-09-19_22-06-12/tests/QS/regtest-mp2-grad (32 of 253) done in 70.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-09-19_22-06-12/tests/QS/regtest-gpw-8 (43 of 253) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-09-19_22-06-12/tests/QS/regtest-mp2-stress H2O_stress_an.inp -5.25545758E-01 OK ( 5.35 sec) H2O_stress_numdiag_mme.inp RUNTIME FAIL H2_stress_num.inp -3.92969741E+00 OK ( 16.89 sec) H2_stress_num_mme.inp RUNTIME FAIL CH3_stress_an.inp 1.66383002E+01 OK ( 14.03 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-09-19_22-06-12/tests/QS/regtest-mp2-stress (38 of 253) done in 43.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-09-19_22-06-12/tests/QS/regtest-gpw-2-3 (44 of 253) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-09-19_22-06-12/tests/xTB/regtest-5 AdeThyvdW.inp -58.89501875071196 OK ( 36.46 sec) ice.inp -46.31849039724642 OK ( 11.57 sec) ice2.inp -46.30633640910415 OK ( 31.56 sec) Ru_geo.inp -7.01246011344000 OK ( 20.88 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-09-19_22-06-12/tests/xTB/regtest-5 (26 of 253) done in 103.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-09-19_22-06-12/tests/QS/regtest-sccs-3 (45 of 253) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-09-19_22-06-12/tests/QS/regtest-xastdp He-LDA-extRI_XAS.inp 25.875010 OK ( 4.65 sec) Ne-LDA-e_range.inp 829.640328 OK ( 1.68 sec) H2O-B3LYP-full.inp 519.822873 OK ( 9.73 sec) H2O-B3LYP-full-restart.inp - OK ( 1.12 sec) CO-PBE0.inp 519.471902 OK ( 6.82 sec) C2H2-PBE-ri_region.inp 269.849841 OK ( 17.19 sec) H2O-32-ot_solver.inp 500.422869 OK ( 22.60 sec) Ne-pbc-truncated.inp 890.773794 OK ( 5.04 sec) Ne-pbc-truncated-tc_metric.inp 890.780820 OK ( 6.33 sec) Ne-pbc-shortrange.inp 890.494623 OK ( 4.38 sec) Ne-pbc-shortrange-sr_metric.inp 890.495800 OK ( 5.01 sec) Ne-pbc-shortrange-ovlp_metric.inp 890.501870 OK ( 4.94 sec) SiH4-PBE0-admm-pseudo.inp 146.185955 OK ( 23.23 sec) CH3-PBE-uks.inp 265.243341 OK ( 25.49 sec) Ar-HF-2p-SOC-rcs.inp 261.348884 OK ( 4.04 sec) Ar-HF-2p-SOC-os.inp 261.347343 OK ( 4.78 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-09-19_22-06-12/tests/QS/regtest-xastdp (10 of 253) done in 154.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-09-19_22-06-12/tests/QS/regtest-gpw-5 (46 of 253) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-09-19_22-06-12/tests/QS/regtest-tddfpt-3 ch2o_t1.inp 0.182932E+00 OK ( 12.65 sec) ch2o_t2.inp 0.241502E+00 OK ( 19.50 sec) ch2o_t3.inp 0.182932E+00 OK ( 8.76 sec) ch2o_t4.inp 0.241502E+00 OK ( 6.32 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-09-19_22-06-12/tests/QS/regtest-tddfpt-3 (36 of 253) done in 49.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-09-19_22-06-12/tests/QS/regtest-hfx (47 of 253) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-09-19_22-06-12/tests/QS/regtest-sccs-3 H2O_sccs_td_cd5.inp -17.22665380049030 OK ( 11.45 sec) H2O_sccs_td_cd5_geo_opt.inp -17.22667239110676 OK ( 13.75 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-09-19_22-06-12/tests/QS/regtest-sccs-3 (45 of 253) done in 27.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-09-19_22-06-12/tests/QS/regtest-hfx-2 (48 of 253) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-09-19_22-06-12/tests/QS/regtest-hfx-2 H2O-c.inp -16.68704759379992 OK ( 1.30 sec) H2O-sl.inp -16.68704759379985 OK ( 1.88 sec) H2O-lsd-c.inp -16.68704759379992 OK ( 1.26 sec) H2O-lsd-sl.inp -16.68704759379985 OK ( 1.75 sec) H2O-lsd-c_ic.inp -16.68704759379992 OK ( 1.35 sec) H2O-lsd-sl_ic.inp -16.68704759379985 OK ( 1.89 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-09-19_22-06-12/tests/QS/regtest-hfx-2 (48 of 253) done in 12.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-09-19_22-06-12/tests/Fist/regtest-7-1 (49 of 253) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-09-19_22-06-12/tests/QS/regtest-embed H2O_H2_pbe.inp -18.321636385565800 OK ( 15.21 sec) H2O_H2_pbe_mp2.inp -18.317851247000100 OK ( 21.84 sec) H2O_H2_pbe_rpa_restart.inp -18.361085684015784 OK ( 8.05 sec) H4_H8_pbe_pbe0_const_pot.inp -3.975521805928037 OK ( 56.13 sec) H_H_pbe_pbe0_triplet.inp -0.940297234711875 OK ( 7.02 sec) H_H_pbe_pbe0_triplet_restart.inp -0.940297234558142 OK ( 7.28 sec) H_H_pbe_pbe0_singlet_roks.inp -1.050607185244821 OK ( 14.64 sec) H2O_H2_pbe_grid.inp -18.324624975505362 OK ( 15.38 sec) H_H_pbe_pbe0_triplet_grid.inp -0.940288265387246 OK ( 6.24 sec) H_H_pbe_pbe0_triplet_grid_restart_cube.inp -0.940288265378163 OK ( 6.24 sec) H_H_given_embed.inp -0.490806789474780 OK ( 2.34 sec) H2O_H2_pbe_baerends_uks.inp -18.324676016765995 OK ( 25.40 sec) H2O_H2_pbe_FAB.inp -18.382658543410162 OK ( 21.18 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-09-19_22-06-12/tests/QS/regtest-embed (16 of 253) done in 212.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-09-19_22-06-12/tests/QS/regtest-mom-2 (50 of 253) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-09-19_22-06-12/tests/QS/regtest-kg H2_MD.inp -3.154884564401661 OK ( 11.53 sec) H2_MD-2.inp -3.154887179889799 OK ( 9.46 sec) H2_MD-3.inp -2.128219655485315 OK ( 6.64 sec) H2-libxc.inp -3.045353063882921 OK ( 0.62 sec) H2-libxc-ot.inp -3.045353063674085 OK ( 2.51 sec) H2-libxc-diag.inp -3.045353063886826 OK ( 1.28 sec) geo-phase-1.inp -2.229629660848504 OK ( 14.41 sec) geo-phase-2.inp - OK ( 0.14 sec) H2_KG-1.inp -3.085715087444324 OK ( 0.81 sec) H2_KG-2.inp -3.226998651116671 OK ( 2.80 sec) H2_H2O-xcLC.inp -18.143825548681047 OK ( 1.19 sec) H2_H2O-xcLLP.inp -18.143534965542116 OK ( 1.20 sec) H2_H2O-xcPW86.inp -18.143043341041896 OK ( 1.20 sec) H2_H2O-xcPW91.inp -18.142668217740258 OK ( 1.26 sec) H2_H2O-xcT92.inp -18.143724635395166 OK ( 1.15 sec) H2_H2O_ks.inp -18.130229623675440 OK ( 3.80 sec) H2_H2O_lsks.inp -18.130225855669231 OK ( 2.94 sec) H2-none.inp -3.359680090061262 OK ( 1.66 sec) H2_H2O-vdW.inp -18.149003391709424 OK ( 1.47 sec) H2_H2O-lri.inp 0.00011458 OK ( 7.22 sec) H2_H2O-kglri.inp -18.315743010315476 OK ( 6.93 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-09-19_22-06-12/tests/QS/regtest-kg (40 of 253) done in 87.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-09-19_22-06-12/tests/QS/regtest-gw (51 of 253) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-09-19_22-06-12/tests/QS/regtest-ri-rpa RI_RPA_H2O.inp -17.145691221375799 OK ( 9.87 sec) RI_RPA_H2O_overlap_metric.inp -17.145538849243568 OK ( 7.63 sec) RI_RPA_CH3.inp -7.415612316027774 OK ( 11.86 sec) RI_RPA_H2O_SYRK.inp -17.145691221375799 OK ( 9.79 sec) RI_RPA_minimax_H_atom.inp -0.510122901484644 OK ( 3.21 sec) RI_RPA_H2O_minimax.inp -17.145691263471001 OK ( 9.11 sec) RI_RPA_H2O_PBE0.inp -17.122863632433312 OK ( 10.43 sec) RI_RPA_H2O_PBE0_ADMM1.inp -17.125217824055348 OK ( 12.36 sec) RI_RPA_H2O_Obara_Saika.inp RUNTIME FAIL RI_RPA_H2O_svd.inp -17.145632690184602 OK ( 8.87 sec) RI_RPA_H2O_overlap_metric_svd.inp -17.145498315845348 OK ( 7.45 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-09-19_22-06-12/tests/QS/regtest-ri-rpa (39 of 253) done in 98.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-09-19_22-06-12/tests/QS/regtest-rel (52 of 253) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-09-19_22-06-12/tests/QS/regtest-ec H2_H2O-xcLLP_ec.inp -18.132381008153583 OK ( 1.46 sec) H2_H2O_ec.inp -18.464108628179293 OK ( 3.07 sec) H2_H2O_ecprim.inp -18.407102543305840 OK ( 2.34 sec) 2H2O_ecmao.inp -34.083890171069818 OK ( 10.07 sec) 2H2O_ecmao2.inp -34.502458683174680 OK ( 54.38 sec) H2O_ec.inp -17.262953794247270 OK ( 2.04 sec) HF_ec_dipole.inp -24.891706036835366 OK ( 5.49 sec) HF_ec_field.inp -24.890870603139476 OK ( 5.71 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-09-19_22-06-12/tests/QS/regtest-ec (41 of 253) done in 88.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-09-19_22-06-12/tests/QS/regtest-admm-qps (53 of 253) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-09-19_22-06-12/tests/QS/regtest-pao-2 H2O_ref.inp -17.202700812328111 OK ( 1.45 sec) H2O_pao_exp.inp -17.202700832967235 OK ( 7.80 sec) H2O_pao_fock.inp -17.202700809207641 OK ( 16.98 sec) H2O_pao_rotinv.inp -17.202692126967996 OK ( 42.17 sec) H2O_pao_eq_prim.inp -17.202700829853743 OK ( 0.73 sec) H2O_pao_gth.inp -17.202684748186787 OK ( 16.16 sec) H2O_pao_exp_cluster.inp -17.202700830166119 OK ( 0.88 sec) H2O_pao_exp_cluster_sp.inp -17.202701914366070 OK ( 0.69 sec) H2O_pao_exp_sp.inp -17.202700340987885 OK ( 0.76 sec) H2O_pao_exp_cluster_MD.inp -0.172025787384E+02 OK ( 16.77 sec) H2O_pao_exp_hybrid.inp -17.202700830086041 OK ( 3.36 sec) H2O_pao_fock_hybrid.inp -17.202700806800490 OK ( 5.35 sec) H2O_pao_rotinv_hybrid.inp -17.202694072104322 OK ( 14.41 sec) H2O_pao_gth_hybrid.inp -17.202681595946522 OK ( 2.01 sec) H2O_ref2.inp -17.202822380855661 OK ( 1.43 sec) H2O_pao_rotinv_restart.inp -17.202811347256471 OK ( 1.55 sec) H2O_pao_check_grad.inp - OK ( 8.85 sec) H2O_pao_mixing.inp -17.204697953018268 OK ( 12.06 sec) H2O_pao_minimal.inp -17.140031230470615 OK ( 1.69 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-09-19_22-06-12/tests/QS/regtest-pao-2 (34 of 253) done in 161.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-09-19_22-06-12/tests/QS/regtest-sccs-1 (54 of 253) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-09-19_22-06-12/tests/QS/regtest-tddfpt-2 ch2o_pbe_rks_s_tddfpt.inp 3.85329 OK ( 22.71 sec) ch2o_pbe_rks_t_tddfpt.inp 3.21230 OK ( 20.23 sec) ch2o_pbe0_rks_s_tddfpt.inp 3.90427 OK ( 33.21 sec) ch2o_pbe0_rks_t_tddfpt.inp 3.18878 OK ( 22.43 sec) ch2o_pbe0_rks_s_tddfpt_admm.inp 3.87145 OK ( 25.74 sec) ch2o_pbe0_rks_s_tddfpt_admm2.inp 3.87063 OK ( 21.95 sec) no_pbe_uks_d_tddfpt.inp 0.26787 OK ( 15.33 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-09-19_22-06-12/tests/QS/regtest-tddfpt-2 (35 of 253) done in 165.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-09-19_22-06-12/tests/QS/regtest-kp-1 (55 of 253) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-09-19_22-06-12/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-2020-09-19_22-06-12/tests/QS/regtest-gw (51 of 253) done in 38.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-09-19_22-06-12/tests/QS/regtest-kp-3 (56 of 253) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-09-19_22-06-12/tests/QS/regtest-p-efield H2O-field-gopt.inp -16.82099420860793 OK ( 2.58 sec) H2O-field-gopt-lsd.inp -16.84348812829957 OK ( 3.89 sec) H2O-field.inp -15.90320150373305 OK ( 0.64 sec) H2O-field-lsd.inp -15.92914916395204 OK ( 1.42 sec) HF-field.inp -24.70767796237140 OK ( 5.61 sec) HF-field-gopt.inp -24.70292863028872 OK ( 16.01 sec) HF-field-debug.inp - OK ( 28.58 sec) HF-dfilter-debug.inp - OK ( 13.49 sec) HF-dfield-gopt.inp -24.70417205608743 OK ( 10.65 sec) HF-dfield.inp -24.70404339826426 OK ( 5.28 sec) HF-dfield-debug.inp - OK ( 22.13 sec) HF-loc-field.inp -24.70412191165762 OK ( 5.79 sec) HF-loc-field-gopt.inp -24.72100063320910 OK ( 16.86 sec) HF-loc-field-debug.inp - OK ( 13.36 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-09-19_22-06-12/tests/QS/regtest-p-efield (37 of 253) done in 151.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-09-19_22-06-12/tests/QS/regtest-slab (57 of 253) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-09-19_22-06-12/tests/QS/regtest-sccs-1 H2O_sccs_td_fft.inp -17.22606913408545 OK ( 11.80 sec) H2O_sccs_td_cd5_fg.inp -17.23638536606964 OK ( 13.96 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-09-19_22-06-12/tests/QS/regtest-sccs-1 (54 of 253) done in 27.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-09-19_22-06-12/tests/ATOM/regtest-pseudo (58 of 253) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-09-19_22-06-12/tests/QS/regtest-gpw-2-3 hcn_ts.inp -0.5846764182 OK ( 4.37 sec) hcn_ts_r.inp 0.0841824085 OK ( 3.96 sec) hcn_ts_kdimer.inp -0.0006648450 OK ( 3.72 sec) hcn_ts_fix_e.inp -0.0641024274 OK ( 7.55 sec) hcn_ts_fix_x.inp 1.2200000000 OK ( 7.86 sec) hcn_ts_fix_y.inp -0.0003000000 OK ( 8.01 sec) hcn_ts_fix_z.inp 0.0000000000 OK ( 7.76 sec) hcn_md.inp -16.50121471895406 OK ( 4.96 sec) hcn_meta_coord.inp -16.65113632013804 OK ( 5.77 sec) hcn_meta_chaincoord.inp -16.64019903493735 OK ( 5.83 sec) hcn_meta_chaincoord_kind.inp -16.64019903493750 OK ( 5.89 sec) H2O_meta_pop.inp -17.15519746053619 OK ( 5.67 sec) H2O_meta_langevin.inp -17.16840571339078 OK ( 6.79 sec) Au13ico_mtd.inp -433.32355790140599 OK ( 17.48 sec) Au12_rmsd_AB_mtd.inp -397.79481882170012 OK ( 12.25 sec) Au12_rmsd_A_mtd.inp -397.77606915974189 OK ( 12.05 sec) H2O-tpss_lsd.inp -34.34058398103667 OK ( 6.53 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-09-19_22-06-12/tests/QS/regtest-gpw-2-3 (44 of 253) done in 133.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-09-19_22-06-12/tests/DFTB/regtest-scc (59 of 253) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-09-19_22-06-12/tests/QS/regtest-kp-3 cc1.inp -45.38964266770510 OK ( 39.57 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-09-19_22-06-12/tests/QS/regtest-kp-3 (56 of 253) done in 41.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-09-19_22-06-12/tests/DFTB/regtest-scc-2 (60 of 253) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-09-19_22-06-12/tests/QS/regtest-gpw-5 si8_pmix.inp -31.29234300650718 OK ( 5.42 sec) si8_kerker.inp -31.15224294859120 OK ( 5.20 sec) si8_pulay.inp -31.16058546019710 OK ( 5.53 sec) si8_broy.inp -31.14863007620940 OK ( 5.13 sec) si8_pulay_md.inp -31.16148751713624 OK ( 17.72 sec) si8_pulay_skip.inp -31.16145405092692 OK ( 9.19 sec) si8_pulay_reduce.inp -31.16058546019683 OK ( 5.08 sec) si8_pulay_restore.inp -31.16058546019701 OK ( 5.17 sec) si8_pulay_inverse.inp -31.16058546019703 OK ( 5.24 sec) si8_pulay_inv_dbcsr.inp -31.16058546019504 OK ( 5.12 sec) si8_pulay_off.inp -33.01431207828081 OK ( 5.09 sec) si8_pmix_nosmear_mocubes.inp -31.18760296986723 OK ( 5.16 sec) si8_pulay_mocubes.inp -31.16058546019660 OK ( 5.17 sec) si7c_kerker_test4.inp -32.89092890929140 OK ( 5.71 sec) si7c_kerker_test4_nopmix.inp -32.96309487122831 OK ( 5.85 sec) si7c_pulay_gapw.inp -32.83710556026519 OK ( 7.65 sec) si7c_broy_gapw.inp -32.76991775845818 OK ( 8.61 sec) si7c_broy_gapw_a04_atomic.inp -32.83664474208422 OK ( 10.13 sec) si7c_broy_gapw_a04_restart.inp -32.70494373739006 OK ( 2.03 sec) si7c_broy_gapw_a04_nopmix.inp -32.84202168873962 OK ( 10.35 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-09-19_22-06-12/tests/QS/regtest-gpw-5 (46 of 253) done in 140.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-09-19_22-06-12/tests/DFTB/regtest-debug (61 of 253) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-09-19_22-06-12/tests/QS/regtest-gpw-4 H2O-5.inp -17.14546535886801 OK ( 1.05 sec) H2O-6.inp -17.14603641519601 OK ( 0.48 sec) H2-geo-1.inp -0.58531808516385 OK ( 0.75 sec) H2-geo-2.inp -1.12365243716354 OK ( 2.44 sec) H2-geo-3.inp -1.12364549811055 OK ( 2.06 sec) H2-geo-4.inp -1.09108573600834 OK ( 5.66 sec) H2-geo-5.inp -1.15154865139474 OK ( 13.80 sec) Cu.inp -64.51883502594850 OK ( 1.16 sec) H2O-debug-1.inp -8.12084591824420 OK ( 2.95 sec) H2O-debug-2.inp -16.00183627257294 OK ( 1.29 sec) H2O-debug-3.inp -15.74262975093195 OK ( 0.81 sec) H2O-debug-4.inp -15.74262975093195 OK ( 0.90 sec) H2O-debug-5.inp -0.535129866071E+00 OK ( 5.39 sec) H2O-debug-6.inp -0.535125994126E+00 OK ( 11.95 sec) H2O-debug-7.inp -34.01122049555108 OK ( 10.25 sec) C2H4-meta.inp -14.34735860769571 OK ( 1.05 sec) test-pdb.inp -115.77996962549196 OK ( 3.02 sec) H2O+SC.inp - OK ( 1.79 sec) spin_restraint.inp -4.63868802468354 OK ( 2.61 sec) H2O-meta_g.inp -17.16168353866057 OK ( 4.38 sec) H2O-meta_hydro.inp -77.65379785768747 OK ( 4.46 sec) H2O-7.inp -17.14737299451047 OK ( 1.68 sec) H2O_wavelet_free.inp -16.59417144640913 OK ( 1.43 sec) H2O_wavelet_free2.inp -16.58217277110849 OK ( 1.48 sec) H2O_wavelet_XZ.inp -16.58705134722982 OK ( 1.07 sec) NO2-EFG-1.inp 0.2895206349766628E+00 OK ( 0.86 sec) H2O-8.inp -16.99998002341539 OK ( 0.94 sec) H2O-9.inp -17.16151288983791 OK ( 4.65 sec) H.inp -0.40345508311902 OK ( 0.75 sec) basis_none_1.inp -17.10569678759902 OK ( 12.16 sec) basis_none_2.inp -17.11076726695874 OK ( 9.74 sec) cell-1.inp -21.0495583581 OK ( 0.83 sec) cell-2.inp -21.0496558677 OK ( 0.74 sec) He3_multi_ddapc.inp -7.33496693757545 OK ( 1.30 sec) N.inp -9.66927782045850 OK ( 0.65 sec) N_notfixedMM.inp -9.66080047890002 OK ( 0.59 sec) h2o-otdiag.inp -17.09951347030731 OK ( 2.00 sec) h2o-diag.inp -16.10105776251689 OK ( 0.38 sec) h2o-diag-sub.inp -17.10796281427773 OK ( 0.87 sec) h2o-otdiag-lsd.inp -12.43939517338381 OK ( 2.31 sec) H2O-extpot.inp -17.140002715571811 OK ( 5.55 sec) H-extpot.inp 0.367583149161542 OK ( 2.36 sec) H2O-analytic_vee.inp -17.165089831920774 OK ( 7.09 sec) H2O-read_cube.inp -17.165069594404667 OK ( 2.70 sec) 2H2O_meta_welltemp.inp -34.16302155139699 OK ( 2.79 sec) ND3_meta_welltemp.inp -11.80921591725153 OK ( 1.35 sec) H2O-gapw.inp -17.13880431623734 OK ( 1.70 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-09-19_22-06-12/tests/QS/regtest-gpw-4 (42 of 253) done in 160.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-09-19_22-06-12/tests/QS/regtest-gpw-3 (62 of 253) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-09-19_22-06-12/tests/DFTB/regtest-debug ch2o_t01.inp 0.712276774819E+00 OK ( 0.37 sec) ch2o_t02.inp 0.712276774819E+00 OK ( 0.28 sec) ch2o_t03.inp 0.755534217819E+00 OK ( 0.44 sec) ch2o_t04.inp 0.718756134707E+00 OK ( 0.35 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-09-19_22-06-12/tests/DFTB/regtest-debug (61 of 253) done in 4.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-09-19_22-06-12/tests/QS/regtest-ot (63 of 253) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-09-19_22-06-12/tests/QS/regtest-gpw-8 bug_ai_moments.inp 0.28412117 OK ( 0.55 sec) si8_broy_stm.inp -30.92831595126396 OK ( 5.10 sec) si8_broy_wc.inp 1902.3455719382 OK ( 3.35 sec) si8_broy_wc_crazy.inp 149.4750128550 OK ( 3.73 sec) si8_broy_wc_crazy_ene.inp 154.1072048800 OK ( 3.78 sec) si8_broy_dav_t300.inp -30.97124289408120 OK ( 5.26 sec) si8_broy_dav_t300_r.inp -31.06536104796975 OK ( 7.85 sec) si8_broy_dav_t5000_r.inp -31.15851464126120 OK ( 5.29 sec) si8_broy_dav_t300_lsd.inp -30.97300207097188 OK ( 9.82 sec) si8_broy_std_md.inp -31.06548770703478 OK ( 11.88 sec) si8_broy_dav_md.inp -31.07283550686739 OK ( 12.81 sec) si8_broy_davsparse_md.inp -31.06607603274059 OK ( 11.50 sec) si8_broy_ch.inp -30.95911274385517 OK ( 9.73 sec) mao_1.inp -34.30168601758734 OK ( 10.19 sec) mao_2.inp -34.30168601758734 OK ( 9.69 sec) mao_3.inp -34.30168601758734 OK ( 10.09 sec) mao_4.inp -16.76483187199730 OK ( 10.44 sec) mao_5.inp -17.15424637321073 OK ( 3.00 sec) local_energy.inp -34.30165995965538 OK ( 3.95 sec) local_stress.inp -31.06560242697214 OK ( 15.42 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-09-19_22-06-12/tests/QS/regtest-gpw-8 (43 of 253) done in 160.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-09-19_22-06-12/tests/QS/regtest-gpw-1 (64 of 253) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-09-19_22-06-12/tests/QS/regtest-hfx H2O-hfx-1.inp -75.88215405089176 OK ( 2.15 sec) H2O-hfx-2.inp -75.88215405089178 OK ( 2.49 sec) H2O-hfx-3.inp -75.90339016479460 OK ( 1.97 sec) CH-hfx-md.inp -0.382647034597E+02 OK ( 6.16 sec) CH-hfx-md-2.inp -0.382647034599E+02 OK ( 5.99 sec) H2O_pw.inp -3.7204188635 OK ( 3.65 sec) H2O_pw_a.inp -3.7270114713 OK ( 3.46 sec) H2O_pw_b.inp -1.9046706475 OK ( 2.89 sec) 4H2O-disk.inp -301.75610704463372 OK ( 6.59 sec) 4H2O-mix-disk-ram.inp -301.75610704463452 OK ( 6.89 sec) 4H2O-mix-disk-ram-on-the-fly.inp -301.75610704463281 OK ( 16.53 sec) H2O-hfx-emd.inp -0.168759280408E+02 OK ( 15.95 sec) H2O-hfx-emd-restart.inp -0.168759280409E+02 OK ( 10.47 sec) H2O-hfx-emd-ngs.inp -0.154149025813E+02 OK ( 10.87 sec) H2O-hfx-atprop.inp -16.95511512921417 OK ( 2.13 sec) H2O-hfx-ls-emd.inp -0.168398027926E+02 OK ( 10.94 sec) H2O-hfx-ls-rtp.inp -16.83980778496807 OK ( 4.67 sec) H2O-hfx-ls-rtp-bch.inp -16.83980778496807 OK ( 4.98 sec) H2O-hfx-ls-emd-bch.inp -0.168398023991E+02 OK ( 9.13 sec) H2O-hfx-ls-emd-ngs.inp -0.167496522883E+02 OK ( 12.22 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-09-19_22-06-12/tests/QS/regtest-hfx (47 of 253) done in 147.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-09-19_22-06-12/tests/QS/regtest-ps-implicit-2-1 (65 of 253) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-09-19_22-06-12/tests/QS/regtest-rel h2o-1.inp -75.93975427734898 OK ( 5.25 sec) h2o-2.inp -75.93978939361676 OK ( 4.93 sec) h2o-3.inp -75.94409355504813 OK ( 16.77 sec) h2o-4.inp -75.95928404008083 OK ( 17.98 sec) h2o-5.inp -75.51398967288523 OK ( 17.47 sec) Hg_rel.inp -19596.66535582552024 OK ( 29.62 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-09-19_22-06-12/tests/QS/regtest-rel (52 of 253) done in 94.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-09-19_22-06-12/tests/QS/regtest-rtp-3 (66 of 253) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-09-19_22-06-12/tests/Fist/regtest-7-1 uo2_shell_nve.inp -0.118520798627E+03 OK ( 1.80 sec) uo2_shell_nve_r.inp -0.118527186788E+03 OK ( 1.89 sec) uo2_shell_nvt.inp -0.118491617892E+03 OK ( 1.79 sec) uo2_shell_nvt_res.inp -0.118452233677E+03 OK ( 2.86 sec) uo2_shell_nvt_res_2.inp -0.118456366184E+03 OK ( 2.71 sec) uo2_shell_npti_b.inp -0.118474601750E+03 OK ( 2.04 sec) uo2_shell_npti.inp -0.118479980258E+03 OK ( 2.19 sec) uo2_shell_npt300.inp -0.118480543474E+03 OK ( 2.31 sec) uo2_shell_npt_msd.inp -0.118500766505E+03 OK ( 0.12 sec) uo2_nvt-1.inp -0.148187064345E+02 OK ( 0.27 sec) uo2_nvt.inp -0.148123953364E+02 OK ( 0.41 sec) uo2_nvt_0.inp -0.400382176035E+00 OK ( 0.81 sec) uo2_nvt_1.inp -0.709095213213E+01 OK ( 0.17 sec) uo2_nvt_2.inp -0.708697516574E+01 OK ( 0.84 sec) uo2_nvt_3.inp -0.707933127356E+01 OK ( 0.81 sec) uo2_nvt_4.inp -0.708325654905E+01 OK ( 0.85 sec) uo2_shell_nvt_shnose.inp -0.118490839488E+03 OK ( 2.03 sec) uo2_shell_nvt_shnose_r.inp -0.118456979583E+03 OK ( 2.10 sec) uo2_shell_nvt_shnose_b.inp -0.118480159371E+03 OK ( 2.13 sec) uo2_shell_nvt_shnose_c.inp -0.118482609833E+03 OK ( 2.05 sec) uo2_shell_nvt_shnosemass.inp -0.118480159371E+03 OK ( 2.06 sec) uo2_shell_nvt_shnosemass_r.inp -0.118439337147E+03 OK ( 2.23 sec) uo2_shell_nve_shnose.inp -0.118486599707E+03 OK ( 3.10 sec) uo2_shell_nvt_tkind.inp -0.118491617892E+03 OK ( 1.87 sec) uo2_shell_nvt_tkind_1.inp -0.118491617892E+03 OK ( 1.90 sec) uo2_shell_nvt_shCSVR.inp -0.118475372005E+03 OK ( 1.95 sec) uo2_shell_nvt_shCSVR_NOSE.inp -0.118490839488E+03 OK ( 2.10 sec) uo2_shell_nvt_shCSVR_R.inp -0.118434129293E+03 OK ( 2.10 sec) uo2_shell_npe_1.inp -0.118520483143E+03 OK ( 2.06 sec) uo2_shell_npe_2.inp -0.118483192177E+03 OK ( 2.26 sec) uo2_shell_npe_2res.inp -0.118447611436E+03 OK ( 2.27 sec) uo2_shell_npe_3.inp -0.118512674801E+03 OK ( 2.23 sec) uo2_shell_npe_4.inp -0.118512945670E+03 OK ( 2.26 sec) uo2_shell_npe_5.inp -0.118481755547E+03 OK ( 2.23 sec) uo2_shell_npe_6.inp -0.118483273824E+03 OK ( 2.29 sec) uo2_shell_nve_vdt.inp -0.118528714746E+03 OK ( 4.42 sec) uo2_shell_nve_vdt_r.inp -0.118525319398E+03 OK ( 4.20 sec) uo2_shell_npt_vdt.inp -0.118264970082E+03 OK ( 4.78 sec) uo2_shell_npt_vdt_2.inp -0.117998080269E+03 OK ( 5.18 sec) uo2_shell_nve_dsc.inp -0.117674397581E+03 OK ( 3.52 sec) uo2_shell_npt_dsc.inp -0.118068236454E+03 OK ( 8.28 sec) uo2_shell_nve_zbl.inp -0.118482304333E+03 OK ( 3.33 sec) uo2_shell_nve_cascade.inp -0.118497693908E+03 OK ( 3.29 sec) UO2-4x4x4-core-forces.inp 0.000000 OK ( 1.17 sec) UO2-4x4x4-core-shell-debug.inp 0.0000138443 OK ( 2.44 sec) UO2-4x4x4-shell-forces.inp 0.000000 OK ( 1.19 sec) UO2-4x4x4-autofit.inp -948.240950200388397 OK ( 1.34 sec) UO2-2x2x2-conn_user.inp 1 OK ( 0.17 sec) UO2-2x2x2-conn_user_nvt.inp -0.774510363915E+02 OK ( 0.38 sec) UO2-2x2x2-coord-0.inp -77.461096471996399 OK ( 0.13 sec) UO2-2x2x2-coord-1.inp -77.461096471996413 OK ( 0.18 sec) UO2-2x2x2-coord-2.inp -77.461096471996413 OK ( 0.21 sec) UO2-2x2x2-coord-3.inp -77.461096471996413 OK ( 0.21 sec) UO2-2x2x2-coord-scaled-1.inp -77.461096482420359 OK ( 0.19 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-09-19_22-06-12/tests/Fist/regtest-7-1 (49 of 253) done in 124.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-09-19_22-06-12/tests/QS/regtest-dft-vdw-corr-3 (67 of 253) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-09-19_22-06-12/tests/QS/regtest-mom-2 h2o_pbe0_admm-none_gs.inp -17.24953726499794 OK ( 17.43 sec) h2o_pbe0_admm-none_mom_s1.inp -16.94460291505700 OK ( 17.69 sec) h2o_pbe0_admm-none_mom_s2.inp -16.85700206146385 OK ( 22.09 sec) h2o_pbe0_admm-none_t1.inp -16.95601021349953 OK ( 27.73 sec) h2o_pbe0_admm-none_mom_t2.inp -16.87732775153636 OK ( 25.54 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-09-19_22-06-12/tests/QS/regtest-mom-2 (50 of 253) done in 112.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-09-19_22-06-12/tests/Fist/regtest-opt (68 of 253) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-09-19_22-06-12/tests/Pimd/regtest-2 water-micro-helium.inp 1.0713489620190629E-003 OK ( 44.55 sec) water-micro-helium-therminit.inp 1.0713749938279322E-003 OK ( 43.77 sec) w512_pint_nose.inp 9.5780711530209750 OK ( 2.41 sec) w512_pint_gle.inp -3.5646497002020348 OK ( 3.45 sec) w512_pint_pile.inp 3.1079980573532517 OK ( 4.83 sec) w512_pint_piglet.inp 218.99114652708732 OK ( 32.44 sec) w512_pint_qtb_fp0.inp 3.1097152626525348 OK ( 5.99 sec) w512_pint_qtb_fp1.inp 3.1102704018038683 OK ( 6.05 sec) w512_pint_qtb_fp1-1.restart 8.5170440538050443 OK ( 6.31 sec) centroid_velocity_init.inp 0.32999751991202309 OK ( 0.51 sec) he32_density.inp -2.1415575929544179E-005 OK ( 6.56 sec) he32_only_worm.inp 3.2848032583585626E-004 OK ( 26.90 sec) he32_only_worm_restart.inp 3.1056893819001905E-004 OK ( 10.20 sec) water-in-helium-worm.inp -4.2435303435776743E-004 OK ( 25.66 sec) water-in-helium-striding.inp 9.2149634888323700E-002 OK ( 26.65 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-09-19_22-06-12/tests/Pimd/regtest-2 (31 of 253) done in 268.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-09-19_22-06-12/tests/QS/regtest-hfx-block (69 of 253) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-09-19_22-06-12/tests/QS/regtest-admm-qps CH4-ADMMS-stress-tensor-analytical.inp -7.51798083295858 OK ( 9.79 sec) CH4-ADMMS-stress-tensor-numerical.inp -7.51798083158591 OK ( 32.82 sec) H2O-ADMMP-OPTX.inp -16.85527517093383 OK ( 2.59 sec) H2O-ADMMS.inp -16.85334183947311 OK ( 3.76 sec) H2O-ADMMQ_debug_forces.inp -16.86300163905324 OK ( 27.19 sec) O2-triplett-ADMMP-debug_forces.inp -28.66538183257220 OK ( 37.69 sec) O2-triplett-ADMMS.inp -31.21968910704017 OK ( 7.34 sec) H2O-ADMMS-OPTX.inp -16.85655784132831 OK ( 3.28 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-09-19_22-06-12/tests/QS/regtest-admm-qps (53 of 253) done in 128.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-09-19_22-06-12/tests/QS/regtest-ls-rtp (70 of 253) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-09-19_22-06-12/tests/QS/regtest-kp-2 Ar_1.inp - OK ( 55.29 sec) Ar_2.inp -1055.79170847234968 OK ( 3.28 sec) Ar_3.inp -1055.30526447111220 OK ( 3.59 sec) Al_1_4.inp -8.27931596226244 OK ( 32.43 sec) H_sym.inp - OK ( 2.65 sec) cc1.inp -45.64761389790394 OK ( 32.76 sec) cc2.inp -46.03625569798461 OK ( 34.24 sec) C_bs.inp -11.26359819446578 OK ( 5.99 sec) C_band1.inp -45.08915810850811 OK ( 12.59 sec) C_band2.inp -45.08915810850811 OK ( 11.48 sec) C_band3.inp -45.08903830921172 OK ( 15.87 sec) ccn1.inp 12.8455 OK ( 10.86 sec) ccn2.inp 12.8456 OK ( 16.83 sec) ccn3.inp 3.7586 OK ( 6.47 sec) ccn4.inp 3.7586 OK ( 10.51 sec) cc2_lri.inp -55.63725191413648 OK ( 19.50 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-09-19_22-06-12/tests/QS/regtest-kp-2 (33 of 253) done in 280.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-09-19_22-06-12/tests/QMMM/SE/regtest-force-mixing (71 of 253) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-09-19_22-06-12/tests/Pimd/regtest-1 h2o_pint_fist_nose.inp 1.0721132870718077E-002 OK ( 0.25 sec) h2o_pint_fist_nose_restart.inp 1.0723685835629502E-002 OK ( 0.20 sec) h2o_pint_qs_nve.inp -17.137404051037066 OK ( 10.51 sec) h2o_pint_qs_nose.inp -17.129537082566635 OK ( 10.31 sec) h2o_pint_qs_nose_restart.inp -17.129536882619895 OK ( 9.40 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 ( 0.14 sec) h2o_pint_constraints_exact.inp 2.8127812079331740E-003 OK ( 0.14 sec) he32_only.inp -2.1415575929544179E-005 OK ( 51.16 sec) he32_only_restart.inp -1.4377236656991926E-005 OK ( 48.18 sec) water-in-helium.inp 1.0717546824070656E-003 OK ( 48.41 sec) water-in-helium-restart.inp 1.0716120146125447E-003 OK ( 48.43 sec) water-in-helium-lastforce.inp 1.0708166830830544E-003 OK ( 46.84 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-09-19_22-06-12/tests/Pimd/regtest-1 (30 of 253) done in 309.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-09-19_22-06-12/tests/QS/regtest-xc (72 of 253) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-09-19_22-06-12/tests/QS/regtest-ps-implicit-2-1 H2O_periodic.inp -17.23756105672729 OK ( 29.29 sec) H2plus2_implicit_md.inp -0.480570779549112 OK ( 21.01 sec) Hplus_dbl_cstr_md.inp -0.240556884153736 OK ( 10.64 sec) H2O_dbl_cstr_otcg.inp -17.21985837789023 OK ( 12.96 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-09-19_22-06-12/tests/QS/regtest-ps-implicit-2-1 (65 of 253) done in 76.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-09-19_22-06-12/tests/QS/regtest-hfx-wfn-fitting (73 of 253) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-09-19_22-06-12/tests/QS/regtest-gpw-1 Ar.inp -21.04944231395059 OK ( 0.63 sec) NO2_lsd.inp -41.80953286582697 OK ( 2.23 sec) Ar-2.inp -21.04944231395059 OK ( 0.68 sec) Ar-3.inp -21.04610871679242 OK ( 0.48 sec) H2O_tddfpt.inp - OK ( 2.93 sec) H2O-tddfpt-saop.inp -17.25120086999119 OK ( 7.16 sec) Ar-4.inp -21.02354170107188 OK ( 1.14 sec) Ar-5.inp -20.99356122928002 OK ( 0.67 sec) pyridine.inp -57.88808976772813 OK ( 1.47 sec) Ar-12.inp -20.98454527375586 OK ( 0.23 sec) Ar-6.inp -63.10192148105370 OK ( 0.47 sec) Ar-7.inp -63.10192148105189 OK ( 0.40 sec) Ar-8.inp -63.10192148105187 OK ( 0.47 sec) Ar-9.inp -63.29915444324212 OK ( 0.75 sec) Ar-10.inp -63.29916456439327 OK ( 0.62 sec) Ar-11.inp -63.29916456439327 OK ( 0.64 sec) Ar-13.inp -21.19887770475346 OK ( 1.65 sec) K2.inp -0.37652979317666 OK ( 1.44 sec) H2.inp -1.06345574964567 OK ( 0.28 sec) H2O-geoopt.inp -17.15265559026891 OK ( 1.50 sec) H2O-fixed.inp -17.15247383327703 OK ( 1.62 sec) h2o_dip_berry.inp 2.91646301 OK ( 0.49 sec) h2o_dip_iso.inp 2.88539751 OK ( 0.50 sec) H2-inpp.inp - OK ( 0.37 sec) vdW_PP_GRIMME.inp -0.00291071418172 OK ( 0.64 sec) core_pp_1.inp -17.06757316686475 OK ( 0.29 sec) core_pp_2.inp -16.52445511182577 OK ( 0.64 sec) vdW_PP_GRIMME_p1.inp -0.00136518419307 OK ( 0.09 sec) vdW_PP_GRIMME_p2.inp -0.03685997321302 OK ( 0.54 sec) Ar-fine-1.inp -21.10344502369167 OK ( 0.39 sec) H2O-none.inp -17.64549062000269 OK ( 0.23 sec) H2O-noheader.inp -17.64549062000269 OK ( 0.27 sec) h4.t1.inp -2.09271001057907 OK ( 0.41 sec) h4.t2.inp -1.16908577343929 OK ( 0.58 sec) h4.t3.inp -2.02728809228923 OK ( 0.49 sec) h4.t4.inp 2.20545334174386 OK ( 0.53 sec) h4.t5.inp -2.09271001057907 OK ( 0.48 sec) h2.t1.inp -1.13667556232085 OK ( 4.85 sec) h2.t2.inp -1.13667556232085 OK ( 4.57 sec) Li2-0-SCF-PBE.inp -3.49794779473645 OK ( 19.96 sec) Li2-1-nSCF-EV.inp -3.56444711606754 OK ( 0.76 sec) Li2-2-nSCF-EV93.inp -3.88884912686047 OK ( 0.71 sec) Li2-3-nSCF-EV93.inp 0.054496680776 OK ( 0.83 sec) Li2-4-nSCF-EV93.inp -0.128993904859 OK ( 0.76 sec) Ne_debug.inp -34.33457110264327 OK ( 2.98 sec) ghost_md.inp 0.00000000000000 OK ( 2.18 sec) hf.inp -19.51410572390969 OK ( 0.24 sec) He_PBE.inp -1.14398524502663 OK ( 0.88 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-09-19_22-06-12/tests/QS/regtest-gpw-1 (64 of 253) done in 89.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-09-19_22-06-12/tests/QS/regtest-tddfpt (74 of 253) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-09-19_22-06-12/tests/QS/regtest-gpw-3 H+.inp 0.01842623370785 OK ( 0.58 sec) H+.TI.inp 0.01842623370778 OK ( 0.68 sec) He2H-.inp -0.64219584509855 OK ( 0.48 sec) H+-bloechl.inp 0.01842328533405 OK ( 0.32 sec) He2H-bloechl-md.inp -0.53855807719573 OK ( 0.69 sec) He2H-bloechl.inp -0.33998448719801 OK ( 0.41 sec) H2O-bloechl.inp -17.15579833528835 OK ( 2.54 sec) H2O-bloechl-Spl.inp -17.15578542650909 OK ( 2.68 sec) H2O-bloechl-restraint.inp -17.14839328267375 OK ( 2.91 sec) CN.inp 0.751382 OK ( 0.55 sec) rsgrid-dist-1.inp -1.71460241037699 OK ( 2.52 sec) 2H2O_bsse.inp -0.000221 OK ( 1.31 sec) 2H2O_bsse_r.inp -0.000221 OK ( 0.94 sec) 3H2O_bsse.inp -1.271011 OK ( 2.65 sec) 3H2O_bsse_multi_LIST.inp -1.271011 OK ( 2.58 sec) OH-H2O-bsse.inp -0.112213 OK ( 6.27 sec) H2O-langevin-1.inp -17.14549194468292 OK ( 1.02 sec) H2O-langevin-2.inp -17.14566019286765 OK ( 0.62 sec) H2O-ref-1.inp -17.14023455320296 OK ( 1.34 sec) H2O-ref-2.inp -17.14023455845740 OK ( 0.79 sec) H2O-ata.inp -17.14619644944913 OK ( 0.80 sec) CN-lowdin.inp 1.000000 OK ( 0.51 sec) H-ROKS.inp -0.47437344093798 OK ( 0.83 sec) N-ROKS.inp -9.72861898224370 OK ( 0.99 sec) O2-ROKS.inp -31.86289250218325 OK ( 3.02 sec) H+solv1.inp -0.10460403923664 OK ( 2.01 sec) H2O-solv.inp -14.76967241543433 OK ( 2.21 sec) H2O-solv2.inp -14.76967241543433 OK ( 2.13 sec) H2O-xc_none.inp -13.34544293762803 OK ( 1.57 sec) dynamics.inp -15.53408184296296 OK ( 0.36 sec) CH3OH.inp - OK ( 0.66 sec) rsgrid-dist-2.inp -17.15330028606828 OK ( 2.73 sec) rsgrid-dist-3.inp -16.47649111001145 OK ( 2.40 sec) dynamics-2.inp -17.19699427513621 OK ( 2.23 sec) ghost_overlap.inp -17.10554013359488 OK ( 1.64 sec) ghost_overlap_vdw.inp -17.10561530430217 OK ( 1.57 sec) NO2-mulliken.inp 1.000000 OK ( 2.62 sec) NO2-lowdin.inp 1.000000 OK ( 2.61 sec) O2-UKS-GPW-relax_multip.inp -31.86509210053506 OK ( 0.95 sec) H2O-UKS-GPW-relax_multip.inp -17.15478069242799 OK ( 5.59 sec) O2-UKS-OTdiag-relax_multip.inp -31.86509209577856 OK ( 13.99 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-09-19_22-06-12/tests/QS/regtest-gpw-3 (62 of 253) done in 96.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-09-19_22-06-12/tests/QS/regtest-tddfpt-stda (75 of 253) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-09-19_22-06-12/tests/DFTB/regtest-scc-2 base1.inp -4.08611632954554 OK ( 0.67 sec) base2.inp -4.08611630192434 OK ( 3.40 sec) base3.inp -4.08519715577319 OK ( 7.00 sec) str1.inp -4.08612900850098 OK ( 6.88 sec) str2.inp -32.67544573650540 OK ( 43.04 sec) str3.inp -4.08521550626912 OK ( 39.05 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-09-19_22-06-12/tests/DFTB/regtest-scc-2 (60 of 253) done in 102.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-09-19_22-06-12/tests/QS/regtest-libxc (76 of 253) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-09-19_22-06-12/tests/QS/regtest-ot C2H4-init.inp -12.67942273926137 OK ( 0.48 sec) C2H4.inp -13.40449179131762 OK ( 2.17 sec) He2_ddapc_constraint.inp -5.12409717641092 OK ( 2.46 sec) He2_ddapc_constraint-2.inp -45.93910738505321 OK ( 2.53 sec) He2_ddapc_constraint-3.inp -6.83736408107170 OK ( 3.14 sec) He2_none.inp -5.14307655580281 OK ( 1.24 sec) He2_none_full_all.inp -5.14633419449013 OK ( 2.83 sec) He2_none_full_single.inp -5.14635296460524 OK ( 2.42 sec) He2_none_full_inverse.inp -5.14635321503346 OK ( 2.66 sec) He2_lumos.inp - OK ( 6.38 sec) H2O-geo-ot-evals.inp -16.79779859561383 OK ( 1.02 sec) H2O-geo-ot-mols.inp -33.56384349082563 OK ( 2.01 sec) H2O-geo-ot-pdos.inp -17.11010057083337 OK ( 3.91 sec) H2O-geo-pdos.inp -17.11090886162133 OK ( 3.35 sec) H2O-geo-pdos_comp.inp -17.11090886166298 OK ( 5.27 sec) H2O-geo-ot-pdos-lumo-comp.inp -17.11010057083336 OK ( 5.71 sec) H2O-geo-pdos_comp_list.inp -17.11090886166298 OK ( 5.08 sec) H2O-geo-ot-lumo-all.inp -17.08951226957504 OK ( 4.03 sec) sic_ddapc_rt.inp -13.49756236388890 OK ( 1.35 sec) He2_ddapc_constraint-4.inp -5.11306984458325 OK ( 2.54 sec) H2-BECKE-MD.inp -1.22343353229859 OK ( 11.76 sec) H2-diffBECKE-ET_coupling.inp -1.242579463115981 OK ( 6.68 sec) sic_energy.inp -16.68885651353232 OK ( 0.69 sec) C2H4-elf.inp -13.40989428421623 OK ( 1.97 sec) He_a_xyz.inp -2.79892971636457 OK ( 0.20 sec) He_a_xz.inp -2.79892418663775 OK ( 0.24 sec) He_a_yz.inp -2.79892418663775 OK ( 0.24 sec) He_a_xy.inp -2.79892418663775 OK ( 0.22 sec) He_a_x.inp -2.79892988624896 OK ( 0.25 sec) He_a_y.inp -2.79892988624896 OK ( 0.25 sec) He_a_z.inp -2.79892988624896 OK ( 0.42 sec) H2O-geo-dos-1.inp -17.11090886164503 OK ( 3.39 sec) H2O-geo-dos-2.inp -17.11090886164504 OK ( 3.28 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-09-19_22-06-12/tests/QS/regtest-ot (63 of 253) done in 101.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-09-19_22-06-12/tests/QS/regtest-ps-implicit-2-2 (77 of 253) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-09-19_22-06-12/tests/QS/regtest-rtp-3 wfn_mix_0.inp -17.19408422718459 OK ( 3.92 sec) wfn_mix_1.inp -16.04727317022146 OK ( 1.74 sec) wfn_mix_2.inp -17.19408422718460 OK ( 7.86 sec) wfn_mix_loc-0.inp -17.18852591875706 OK ( 6.03 sec) wfn_mix_loc-1.inp -16.86459883778958 OK ( 3.39 sec) wfn_mix_loc_mark-0.inp -17.18852591875706 OK ( 5.99 sec) wfn_mix_loc_mark-1.inp -16.75084004876615 OK ( 2.32 sec) H2O_excit_emd.inp -0.166780672968E+02 OK ( 5.40 sec) H2O-delta-01.inp -16.81088193411486 OK ( 14.85 sec) H2O-delta-02.inp -17.17819891050900 OK ( 6.60 sec) H2O-delta-03.inp -16.81088185881686 OK ( 14.11 sec) H2O-delta-04.inp -17.17819854564585 OK ( 6.68 sec) H2O_rtp_dbcsr_gemm.inp -0.171661642587E+02 OK ( 6.96 sec) H2O_added_mos_emd.inp -17.16616425765392 OK ( 4.17 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-09-19_22-06-12/tests/QS/regtest-rtp-3 (66 of 253) done in 96.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-09-19_22-06-12/tests/QMMM/QS/regtest-1 (78 of 253) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-09-19_22-06-12/tests/QS/regtest-dft-vdw-corr-3 argon05.inp -85.02754472903301 OK ( 6.37 sec) argon06.inp -85.18920856558431 OK ( 3.18 sec) argon07.inp -85.02497817793883 OK ( 9.09 sec) argon08.inp -85.02306261372570 OK ( 9.73 sec) argon09.inp -85.02787775598860 OK ( 4.27 sec) argon10.inp -85.02786470427047 OK ( 4.83 sec) argon11.inp -84.67837136855252 OK ( 9.04 sec) argon12.inp -84.67843111945305 OK ( 12.57 sec) argon13.inp -84.81673425602357 OK ( 6.25 sec) argon14.inp -84.69943317947222 OK ( 3.62 sec) argon-beef.inp -42.46387625350557 OK ( 13.01 sec) dftd3bj_t1.inp -0.00355123783846 OK ( 0.46 sec) dftd3bj_t2.inp -0.05897356220363 OK ( 2.43 sec) dftd3bj_t3.inp -0.00112424003807 OK ( 6.56 sec) dftd3bj_t4.inp -84.2983390350 OK ( 4.31 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-09-19_22-06-12/tests/QS/regtest-dft-vdw-corr-3 (67 of 253) done in 103.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-09-19_22-06-12/tests/QS/regtest-gpw-6-2 (79 of 253) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-09-19_22-06-12/tests/Fist/regtest-opt geo_opt_bfgs.inp -35.282422070543682 OK ( 0.34 sec) geo_opt_cg_2pnt.inp -35.282422123859590 OK ( 0.38 sec) geo_opt_cg_fit.inp -35.282422125839986 OK ( 0.96 sec) geo_opt_cg_gold.inp -35.282422125930786 OK ( 0.96 sec) geo_opt_lbfgs.inp -35.282422125160899 OK ( 0.27 sec) cell_opt_direct_bfgs.inp -35.644084205321498 OK ( 0.76 sec) cell_opt_direct_cg_2pnt.inp -35.644084205340825 OK ( 0.92 sec) cell_opt_direct_cg_gold.inp -35.644084195146718 OK ( 2.90 sec) cell_opt_direct_lbfgs.inp -35.644084204257943 OK ( 0.48 sec) cell_opt_bfgs_geo_opt_bfgs.inp -35.644084174653713 OK ( 3.35 sec) cell_opt_bfgs_geo_opt_lbfgs.inp -35.644084166308268 OK ( 1.96 sec) cell_opt_cg_2pnt_geo_opt_cg_2pnt.inp -35.644084203937680 OK ( 3.95 sec) cell_opt_cg_2pnt_geo_opt_lbfgs.inp -35.644084204457720 OK ( 3.31 sec) cell_opt_lbfgs_geo_opt_lbfgs.inp -35.644084201973826 OK ( 1.53 sec) cs_geo_opt_bfgs.inp -34.165775691655021 OK ( 0.46 sec) cs_geo_opt_cg_2pnt.inp -34.165775860242128 OK ( 0.51 sec) cs_geo_opt_cg_fit.inp -34.165775838192239 OK ( 1.49 sec) cs_geo_opt_cg_gold.inp -34.165775835825769 OK ( 1.59 sec) cs_geo_opt_lbfgs.inp -34.165775670048362 OK ( 0.21 sec) cs_cell_opt_direct_bfgs.inp -34.187395867233462 OK ( 0.83 sec) cs_cell_opt_direct_cg_2pnt.inp -34.187395869049013 OK ( 0.75 sec) cs_cell_opt_direct_cg_gold.inp -34.187395868578719 OK ( 2.24 sec) cs_cell_opt_direct_lbfgs.inp -34.187395866212228 OK ( 0.34 sec) cs_cell_opt_bfgs_geo_opt_bfgs.inp -34.187394923767890 OK ( 1.78 sec) cs_cell_opt_bfgs_geo_opt_lbfgs.inp -34.187395702190450 OK ( 0.96 sec) cs_cell_opt_cg_2pnt_geo_opt_cg_2pnt.inp -34.187395859431831 OK ( 2.10 sec) cs_cell_opt_cg_2pnt_geo_opt_lbfgs.inp -34.187395862411321 OK ( 1.71 sec) cs_cell_opt_lbfgs_geo_opt_lbfgs.inp -34.187395726374241 OK ( 1.16 sec) mc_cs_geo_opt_lbfgs.inp -136.663104867266838 OK ( 0.48 sec) cell_sym_cubic.inp -129.122479137931720 OK ( 2.51 sec) cell_sym_hexagonal.inp -129.052065321915762 OK ( 3.14 sec) cell_sym_monoclinic.inp -129.286370348434446 OK ( 3.43 sec) cell_sym_monoclinic_gamma_ab.inp -129.236926702813747 OK ( 2.96 sec) cell_sym_none.inp -129.286370269895230 OK ( 2.92 sec) cell_sym_orthorhombic.inp -129.286369453108705 OK ( 2.58 sec) cell_sym_rhombohedral.inp -129.034371050822728 OK ( 2.14 sec) cell_sym_tetragonal_ab.inp -129.236924443468411 OK ( 2.78 sec) cell_sym_tetragonal_ac.inp -129.221951290916593 OK ( 2.49 sec) cell_sym_tetragonal_bc.inp -129.123186086826166 OK ( 2.12 sec) cell_sym_tetragonal.inp -129.236924460081269 OK ( 2.59 sec) cell_sym_triclinic.inp -129.286370380941321 OK ( 2.94 sec) cell_opt_constraint_none.inp -1210.562919201415980 OK ( 1.59 sec) cell_opt_constraint_xy.inp -1210.460826328975372 OK ( 1.85 sec) cell_opt_constraint_z.inp -1210.524637046917178 OK ( 1.34 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-09-19_22-06-12/tests/Fist/regtest-opt (68 of 253) done in 93.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-09-19_22-06-12/tests/Fist/regtest-12 (80 of 253) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-09-19_22-06-12/tests/DFTB/regtest-scc ch2o-1.inp -5.76250962732555 OK ( 0.22 sec) ch2o-2.inp -5.75087368892707 OK ( 0.10 sec) ch2o-3.inp -5.75463060809440 OK ( 0.42 sec) H+.inp 0.23499952945092 OK ( 0.62 sec) ch2o-4.inp -5.75087369849491 OK ( 0.30 sec) ch2o-5.inp -5.75463063389104 OK ( 1.01 sec) ch2o.inp -5.75087391751537 OK ( 0.10 sec) ch2o-r.inp -5.75087391754637 OK ( 0.09 sec) ch2o-p.inp -5.75087391754637 OK ( 0.07 sec) co.inp -5.04980895105760 OK ( 0.06 sec) h2o-1.inp -130.55701160134777 OK ( 2.94 sec) h2o-2.inp -130.54671457542989 OK ( 2.30 sec) h2o-3.inp -130.53135445145841 OK ( 2.44 sec) h2o-4.inp -130.55701202522681 OK ( 3.05 sec) h2o.inp -130.41378131485675 OK ( 1.27 sec) h2o_hb_corr.inp -12.22019537999129 OK ( 1.57 sec) ch2o-ot1.inp -5.75817760657274 OK ( 0.16 sec) ch2o-ot2.inp -5.60300975790434 OK ( 0.17 sec) ch2o-ot3.inp -5.74238713882779 OK ( 0.17 sec) ch2o-ot4.inp -5.71482283252281 OK ( 0.16 sec) ch2o-ot6.inp -5.72519022607778 OK ( 0.11 sec) h2o-5.inp -130.55701160134777 OK ( 3.55 sec) test-lsd.inp -5.75878702495211 OK ( 0.68 sec) fa_atprop.inp -5.75463073188987 OK ( 0.21 sec) fa2_atprop.inp -5.75087391754637 OK ( 0.12 sec) h2o_atprop.inp -130.55609411129313 OK ( 9.21 sec) h2o_md.inp -130.43511524968483 OK ( 6.22 sec) h2o_emd.inp -4.06522754234820 OK ( 2.29 sec) h2o_rtp.inp -4.06552855730937 OK ( 0.75 sec) c2h2_emd_mix.inp -3.91584441338061 OK ( 2.81 sec) h2o_hb_corr_1.inp -12.22019537999129 OK ( 2.01 sec) h2o_hb_corr_2.inp -12.22963138587384 OK ( 1.82 sec) h2o_disp1.inp -130.41378131485675 OK ( 1.63 sec) h2o_disp2.inp -130.75835613183949 OK ( 2.05 sec) h2o_disp3.inp -130.76542984866686 OK ( 8.05 sec) h2o-6.inp -131.25337252595827 OK ( 10.14 sec) h2o-7.inp -131.26536755467666 OK ( 9.17 sec) h2o-atprop1.inp -130.77763634728402 OK ( 11.10 sec) h2o-atprop2.inp -131.68099550861820 OK ( 11.91 sec) h2o-atprop3.inp -131.33465894123015 OK ( 7.50 sec) c_kp1.inp -13.76936383448729 OK ( 10.78 sec) c_kp2.inp -13.76786043591554 OK ( 9.12 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-09-19_22-06-12/tests/DFTB/regtest-scc (59 of 253) done in 141.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-09-19_22-06-12/tests/QS/regtest-lvlshift (81 of 253) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-09-19_22-06-12/tests/QS/regtest-hfx-block H2-block-01.inp -5.92585104418934 OK ( 14.62 sec) H2-block-02.inp -5.92585104418934 OK ( 14.41 sec) H2-block-03.inp -5.92585104418934 OK ( 13.45 sec) H2-block-04.inp -5.92585104418934 OK ( 14.40 sec) H2-block-05.inp -6.05772455352278 OK ( 3.60 sec) H2-block-06.inp -5.79943194410608 OK ( 30.46 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-09-19_22-06-12/tests/QS/regtest-hfx-block (69 of 253) done in 93.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-09-19_22-06-12/tests/QS/regtest-plus_u (82 of 253) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-09-19_22-06-12/tests/QS/regtest-tddfpt H2O_tddfpt-s-1.inp 0.602948E+00 OK ( 1.06 sec) H2O_tddfpt-t-1.inp 0.304878E+00 OK ( 1.08 sec) NO_tddfpt-s-1.inp 0.348494E+00 OK ( 5.05 sec) NO_tddfpt-t-1.inp 0.359779E+00 OK ( 4.71 sec) H2O_tddfpt-s-2.inp 0.543390E+00 OK ( 1.29 sec) H2O_tddfpt-t-2.inp 0.548605E+00 OK ( 1.43 sec) NO_tddfpt-t-2.inp 0.358683E+00 OK ( 5.26 sec) H2O_tddfpt-s-3.inp 0.543390E+00 OK ( 1.27 sec) H2O_tddfpt-t-3.inp 0.579030E+00 OK ( 1.40 sec) NO_tddfpt-s-3.inp 0.350929E+00 OK ( 3.45 sec) NO_tddfpt-t-3.inp 0.358683E+00 OK ( 5.63 sec) H2O_tddfpt_NTO.inp 0.551476E+00 OK ( 2.25 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-09-19_22-06-12/tests/QS/regtest-tddfpt (74 of 253) done in 39.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-09-19_22-06-12/tests/QS/regtest-ps-implicit-1-3 (83 of 253) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-09-19_22-06-12/tests/QS/regtest-ls-rtp H2O-ls-emd.inp -17.08906866055958 OK ( 4.39 sec) H2O-ls-emd-ewindow.inp 0.05293807927568 OK ( 3.63 sec) H2O-ls-emd-ngs.inp -17.02550719537816 OK ( 1.63 sec) H2O-ls-rtp-bch.inp -17.08907706662018 OK ( 1.72 sec) H2O-ls-rtp.inp -17.08907732641315 OK ( 2.49 sec) H2O-ls-rtp-scf-restart.inp -17.08907732641315 OK ( 0.69 sec) H2O-ls-emd-scf-restart.inp -17.08906866055958 OK ( 0.99 sec) H2O-ls-emd-mcweeny.inp -17.08906866055959 OK ( 3.52 sec) H2O-ls-emd-mcweeny-rt-restart.inp -17.08905987336591 OK ( 1.13 sec) emd-KG.inp -18.11820168769539 OK ( 2.25 sec) H2plus-ls-rtp.inp -0.52809706445738 OK ( 1.93 sec) H2plus-ls-rtp2.inp -0.53624161700164 OK ( 1.92 sec) H2O-ls-emd-mixing.inp -17.08894042536784 OK ( 6.40 sec) Ar_mixed_aa_planar-rtp-osc-field.inp -21.07372556816929 OK ( 56.27 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-09-19_22-06-12/tests/QS/regtest-ls-rtp (70 of 253) done in 95.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-09-19_22-06-12/tests/QS/regtest-admm-4 (84 of 253) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-09-19_22-06-12/tests/QS/regtest-kp-1 c_1.inp -45.10384660417728 OK ( 11.71 sec) c_2.inp -45.68042106170547 OK ( 20.08 sec) c_3.inp -45.66762356227681 OK ( 13.58 sec) c_4.inp -45.66762356227681 OK ( 14.03 sec) c_5.inp -46.02680478900015 OK ( 7.96 sec) c_6.inp -45.65758013574271 OK ( 8.07 sec) c_gapw.inp -302.06260708585927 OK ( 16.53 sec) c_gapwxc.inp -45.66746891467081 OK ( 16.44 sec) cn_1.inp -49.27303752713745 OK ( 19.92 sec) c_dos.inp -45.65699752126631 OK ( 65.81 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-09-19_22-06-12/tests/QS/regtest-kp-1 (55 of 253) done in 198.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-09-19_22-06-12/tests/ATOM/regtest-1 (85 of 253) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-09-19_22-06-12/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 ( 0.01 sec) 1He_PBEsol0.inp -2.870771313275 OK ( 0.02 sec) 3He_PBE.inp -1.898978064584 OK ( 0.01 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 -1.15888443195058 OK ( 13.63 sec) 3H2_PBE.inp -0.79527067237623 OK ( 22.31 sec) 1H2_PBEsol.inp -1.14060061541955 OK ( 13.77 sec) 3H2_PBEsol.inp -0.77570074529879 OK ( 23.30 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-09-19_22-06-12/tests/QS/regtest-xc (72 of 253) done in 80.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-09-19_22-06-12/tests/QS/regtest-gw-ic-model (86 of 253) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-09-19_22-06-12/tests/ATOM/regtest-pseudo C-HF-q4.inp 7.4541228020 OK ( 16.33 sec) C-HF-q4-semi.inp 7.4532330338 OK ( 13.57 sec) C-rsPBE-q4-semi.inp 7.3738759884 OK ( 14.58 sec) C-rsPBE-q4-num.inp 7.3738759830 OK ( 4.37 sec) C-rsPBE-q4-num-herm.inp 7.3738759268 OK ( 3.59 sec) H-B3LYP-q1.inp 2.5428633061 OK ( 17.29 sec) O-B97-q6.inp 30.4819187730 OK ( 16.59 sec) O-PBE0-q6.inp 2055.4452104835 OK ( 29.01 sec) O_KG.inp 0.9385716530E-01 OK ( 0.07 sec) C_nlcc_1.inp -6.841350380260 OK ( 0.11 sec) C_nlcc_2.inp -6.886838336582 OK ( 0.41 sec) C_nlcc_3.inp 21.5218938584 OK ( 7.54 sec) C_nlcc_4.inp 1463.9361658405 OK ( 41.74 sec) upf1.inp -5.352864657647 OK ( 1.08 sec) upf2.inp -5.363886120382 OK ( 1.25 sec) ecp1.inp -5.362932801635 OK ( 0.12 sec) ecp2.inp -5.362932801635 OK ( 0.17 sec) ecp3.inp -14.882766372377 OK ( 0.12 sec) C_basis1.inp -37.747721651890 OK ( 0.25 sec) C_basis2.inp -37.728835366125 OK ( 0.07 sec) C_basis3.inp -13.923782735900 OK ( 0.30 sec) C_grb.inp -5.360945665362 OK ( 0.59 sec) Li_NLCC.inp 0.5527955347 OK ( 1.96 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-09-19_22-06-12/tests/ATOM/regtest-pseudo (58 of 253) done in 179.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-09-19_22-06-12/tests/QS/regtest-almo-md (87 of 253) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-09-19_22-06-12/tests/QS/regtest-gw-ic-model IC_no_wf_update.inp RUNTIME FAIL <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-09-19_22-06-12/tests/QS/regtest-gw-ic-model (86 of 253) done in 6.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-09-19_22-06-12/tests/QS/regtest-pao-1 (88 of 253) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-09-19_22-06-12/tests/QS/regtest-slab hbn3_1h2o_ff.inp 7.74956799 OK ( 37.56 sec) hbn3_1h2o_ff_pyz.inp 29.86872919 OK ( 38.63 sec) hbn3_1h2o_dipcor_ff.inp 13.98684707 OK ( 40.24 sec) hbn3_1h2o_dipcor_ff_pyz.inp 31.32520255 OK ( 42.72 sec) hbn3_1h2o_ff_pyz_2dps.inp 30.03289242 OK ( 38.11 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-09-19_22-06-12/tests/QS/regtest-slab (57 of 253) done in 200.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-09-19_22-06-12/tests/QS/regtest-ri-mp2 (89 of 253) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-09-19_22-06-12/tests/QS/regtest-tddfpt-stda CH2O_tddfpt_stda-s-1.inp 0.349917E+00 OK ( 5.51 sec) CH2Oplus_tddfpt_stda-lsd.inp 0.212156E+00 OK ( 14.02 sec) CH2O_tddfpt_stda-pbe-s.inp 0.125452E+00 OK ( 4.05 sec) CH2O_tddfpt_stda-xtb-s.inp 0.150483E+00 OK ( 0.18 sec) CH2O_stda-xtb-s.inp 0.256889E-01 OK ( 0.27 sec) H2O_tddfpt_stda-pbe-s.inp 0.599658E+00 OK ( 3.03 sec) H2Oplus_tddfpt_stda-pbe-lsd.inp 0.463329E+00 OK ( 5.45 sec) H2O_tddfpt_stda-pbe-t.inp 0.595565E+00 OK ( 2.91 sec) H2O_tddfpt_stda-pbe0-s.inp 0.637391E+00 OK ( 4.33 sec) H2O_tddfpt_stda-pbe0-t.inp 0.633489E+00 OK ( 4.29 sec) H2O_tddfpt_stda-s-1.inp 0.173064E+00 OK ( 0.81 sec) NO_tddfpt_stda-s-1.inp 0.375613E+00 OK ( 4.07 sec) water_xTB.inp 0.185374E+00 OK ( 8.93 sec) water_xTBi_NTO.inp 0.185374E+00 OK ( 9.77 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-09-19_22-06-12/tests/QS/regtest-tddfpt-stda (75 of 253) done in 73.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-09-19_22-06-12/tests/QS/regtest-almo-2 (90 of 253) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-09-19_22-06-12/tests/QS/regtest-ps-implicit-2-2 H2O_mixed_periodic_aa_planar.inp -17.23324626886991 OK ( 23.86 sec) H2O_mixed_periodic_planar.inp -17.23057683721645 OK ( 26.41 sec) H2O_spatial_rho_dep_dielec.inp -17.22446450192259 OK ( 15.18 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-09-19_22-06-12/tests/QS/regtest-ps-implicit-2-2 (77 of 253) done in 67.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-09-19_22-06-12/tests/QS/regtest-nonortho (91 of 253) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-09-19_22-06-12/tests/QMMM/SE/regtest-force-mixing Lysozyme_small_NVT.inp -0.663397284084E+03 OK ( 93.22 sec) tyrosine_NVT.inp -0.481716059883E+03 OK ( 19.15 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-09-19_22-06-12/tests/QMMM/SE/regtest-force-mixing (71 of 253) done in 114.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-09-19_22-06-12/tests/QS/regtest-gapw-4 (92 of 253) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-09-19_22-06-12/tests/QMMM/QS/regtest-1 Ar-qmmm.inp -5.23877205330960 OK ( 0.34 sec) H2O-qmmm-gauss-1.inp -16.70851092184206 OK ( 5.30 sec) H2O-qmmm-gauss-2.inp -16.86188849951934 OK ( 0.98 sec) H2O-qmmm-gauss-3.inp -16.83342020737236 OK ( 1.00 sec) H2O-qmmm-gauss-4.inp -16.8201504947 OK ( 1.89 sec) H2O-qmmm-gauss-5.inp -16.86188849951813 OK ( 0.80 sec) H2O-qmmm-gauss-6.inp -16.78375982393504 OK ( 0.75 sec) H2O-qmmm-gauss-7.inp -16.89896479548592 OK ( 0.80 sec) H2O-qmmm-gauss-8.inp -16.87501328403101 OK ( 0.72 sec) H2O-qmmm-gauss-9.inp -16.69361998788366 OK ( 0.72 sec) H2O-qmmm-gauss-10.inp -16.76034008277607 OK ( 0.51 sec) H2O-qmmm-gauss-11.inp -16.5977721447 OK ( 0.96 sec) H2O-qmmm-gauss-12.inp -16.85836829399381 OK ( 0.82 sec) H2O-qmmm-gauss-13.inp -16.67363982386279 OK ( 1.52 sec) H2O-qmmm-none-1.inp -16.8984814276 OK ( 1.21 sec) H2O-qmmm-gauss-14.inp -17.1808434448 OK ( 3.50 sec) H2O-qmmm-gauss-15.inp -17.1591059585 OK ( 0.70 sec) H2O-qmmm-gauss-16.inp -17.1808130385 OK ( 1.70 sec) H2O-qmmm-gauss-17.inp -17.1808263887 OK ( 1.58 sec) H2O-qmmm-gauss-18.inp -17.4328106396 OK ( 2.74 sec) H2O-qmmm-gauss-19.inp -17.4328106396 OK ( 2.29 sec) H2O-qmmm-none-force-mixing-1.inp -33.47241414136609 OK ( 15.52 sec) H2O-qmmm-gauss-force-mixing-1.inp -50.19552620358947 OK ( 21.80 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-09-19_22-06-12/tests/QMMM/QS/regtest-1 (78 of 253) done in 77.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-09-19_22-06-12/tests/QMMM/SE/regtest (93 of 253) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-09-19_22-06-12/tests/Fist/regtest-12 water_3_dist_2.inp -0.146090953012E-03 OK ( 1.15 sec) water_3_dist_3.inp 0.125671951245E-02 OK ( 1.07 sec) water32_hbonds_3.inp -0.153983716098E-01 OK ( 0.16 sec) water32_hbonds_4.inp -0.306067373566E-01 OK ( 0.13 sec) water_massive.inp -0.643671130284E+01 OK ( 0.94 sec) water_3_dist_startC.inp -0.145189973903E-03 OK ( 1.25 sec) acn-3.inp - OK ( 0.98 sec) H2O-fixd-rest.inp 0.270339895452E-02 OK ( 0.19 sec) H2O-fixd-rest-2.inp 0.113616767819E-02 OK ( 0.13 sec) H2O-restraint_1.inp 0.302410439733E-02 OK ( 0.16 sec) H2O-restraint_2.inp 0.549027732099E-02 OK ( 0.12 sec) ethene_colv3.inp 0.444220660597E-02 OK ( 0.71 sec) nh3_4x6_fixd.inp -0.614486476805E+00 OK ( 0.36 sec) water_3_g3x3_fxd.inp -0.151680542408E-03 OK ( 0.66 sec) test_pair.inp -0.138093943980071 OK ( 0.06 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 ( 0.98 sec) water_3_dist_inter.inp 0.313590831335E-02 OK ( 1.11 sec) water_3_dist_inter2.inp -0.150416431078E-03 OK ( 1.15 sec) water_3_dist_mix.inp 0.237036295788E-02 OK ( 1.05 sec) H2O-constr_1_ext.inp -0.215250233164E-04 OK ( 0.16 sec) H2O-restraint_1_ext.inp 0.302410439733E-02 OK ( 0.15 sec) nh3_4x6_ext.inp -0.448911308961E+00 OK ( 0.38 sec) nh3_r4x6_ext.inp -0.448319509376E+00 OK ( 0.35 sec) water_3_g3x3_ext.inp 0.385661810330E-02 OK ( 1.39 sec) water_3_rg3x3_ext.inp 0.113447756830E-02 OK ( 1.22 sec) H2OFe-5_75-3.inp -0.468442186412E+01 OK ( 1.56 sec) H2OFe-5_75-4.inp -0.463709905128E+01 OK ( 1.51 sec) H2OFe-5_75-5.inp -0.463709905128E+01 OK ( 1.60 sec) H2OFe-5_75-6.inp -0.484120270229E+01 OK ( 1.50 sec) H2OFe-5_75-7.inp -0.506501402353E+01 OK ( 1.56 sec) water_3_dist_2_restr.inp 0.705966204145E-03 OK ( 1.03 sec) interface.inp -0.582242994901E+00 OK ( 0.09 sec) interface-2.inp - OK ( 0.10 sec) mfi_geo.inp 0.1229559807 OK ( 0.63 sec) mfi_geo2.inp 0.0119785072 OK ( 1.11 sec) mfi_geo3.inp 0.0000039863 OK ( 1.59 sec) nh3_fixd_x.inp -0.551955955308E+00 OK ( 0.78 sec) nh3_fixd_xy.inp -0.558215902527E+00 OK ( 0.77 sec) nh3_fixd_y.inp -0.546765909699E+00 OK ( 0.78 sec) nh3_fixd_z.inp -0.558873806830E+00 OK ( 0.77 sec) argon_opt_cell.inp -0.1961397699 OK ( 7.55 sec) argon_opt_cell_ks.inp -0.1951755808 OK ( 5.75 sec) argon_opt_cell_md.inp 0.1617110873 OK ( 1.11 sec) Si_tersoff.inp -4.9278652447 OK ( 2.04 sec) nptf_ortho.inp -0.168009364660E+01 OK ( 0.58 sec) nptf_ortho_screen.inp -0.168087079523E+01 OK ( 0.52 sec) bonded-1.inp 0.163326996014E-02 OK ( 0.10 sec) bonded-2.inp -0.321706670827E+00 OK ( 0.10 sec) ch4legendre.inp 0.000337730329915 OK ( 0.01 sec) bonded-3.inp 0.168535489010E-02 OK ( 0.09 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-09-19_22-06-12/tests/Fist/regtest-12 (80 of 253) done in 68.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-09-19_22-06-12/tests/Fist/regtest-7-2 (94 of 253) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-09-19_22-06-12/tests/QS/regtest-hfx-wfn-fitting CH3-HSE06.inp -7.36850964071328 OK ( 12.88 sec) CH3-PBE0.inp -7.36936246287977 OK ( 9.02 sec) CH3-PBE0_TC.inp -7.35880126707153 OK ( 25.30 sec) CH4-HSE06.inp -8.07752172778854 OK ( 9.07 sec) CH4-HSE06_2.inp -8.07752172778854 OK ( 9.57 sec) CH4-HSE06_TC_2.inp -8.07752172778854 OK ( 15.22 sec) CH4-rsLDA.inp -8.07876568953371 OK ( 10.23 sec) CH4-PBE0.inp -8.07859057522822 OK ( 6.52 sec) CH4-PBE0_TC.inp -8.06493647354371 OK ( 14.72 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-09-19_22-06-12/tests/QS/regtest-hfx-wfn-fitting (73 of 253) done in 117.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-09-19_22-06-12/tests/QS/regtest-nmr-uks-1 (95 of 253) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-09-19_22-06-12/tests/QS/regtest-plus_u H2O-rks-diag.inp 0.00810388142588 OK ( 2.03 sec) H2O-rks-otcg.inp 0.00810424620178 OK ( 2.59 sec) H2O-uks-diag.inp 0.00708260976911 OK ( 2.37 sec) H2O-uks-otcg.inp 0.00708256745028 OK ( 3.99 sec) H2O-rks-diag-mulliken.inp 0.04016461164812 OK ( 2.35 sec) H2O-rks-otcg-mulliken.inp 0.04016161486437 OK ( 3.26 sec) H2O-uks-diag-mulliken.inp 0.04340477282839 OK ( 2.40 sec) H2O-uks-otcg-mulliken.inp 0.04340807277214 OK ( 3.39 sec) H2O-rks-diag-lowdin.inp 0.03063888608614 OK ( 0.95 sec) H2O-rks-otcg-lowdin.inp 0.03063889566775 OK ( 0.39 sec) H2O-uks-diag-lowdin.inp 0.03279091877857 OK ( 1.43 sec) H2O-uks-otcg-lowdin.inp 0.03279099850899 OK ( 1.51 sec) H2O-rks-u_ramping.inp 0.04016157908058 OK ( 6.94 sec) H2O-uks-u_ramping.inp 0.04016672563550 OK ( 11.27 sec) H2O-rks-u_ramping_reset.inp 0.04016030370288 OK ( 8.70 sec) H2O-uks-u_ramping_reset.inp 0.04016518518980 OK ( 13.89 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-09-19_22-06-12/tests/QS/regtest-plus_u (82 of 253) done in 74.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-09-19_22-06-12/tests/QS/regtest-hfx-periodic (96 of 253) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-09-19_22-06-12/tests/QS/regtest-lvlshift c2h2-gpw-inverse.inp -12.47387109223791 OK ( 9.97 sec) c2h2-gpw-inverse.inp 0.261219 OK ( 10.33 sec) c2h2-gpw-off.inp -12.47387109223791 OK ( 9.53 sec) c2h2-gpw-off.inp 0.261219 OK ( 9.61 sec) c2h2-gpw-reduce.inp -12.47387109223791 OK ( 9.57 sec) c2h2-gpw-reduce.inp 0.261219 OK ( 9.13 sec) c2h2-gpw-restore.inp -12.47387109223791 OK ( 8.82 sec) c2h2-gpw-restore.inp 0.261219 OK ( 8.95 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-09-19_22-06-12/tests/QS/regtest-lvlshift (81 of 253) done in 79.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-09-19_22-06-12/tests/QS/regtest-hybrid-4 (97 of 253) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-09-19_22-06-12/tests/QS/regtest-ps-implicit-1-3 Ar_mixed_aa_planar.inp -21.07446802012368 OK ( 17.86 sec) Ar_mixed_planar.inp -21.07446762463942 OK ( 14.93 sec) Ar_mixed_aa_planar-ns_cell.inp -31.31642933739741 OK ( 2.33 sec) Ar_spatial_dep_dielec.inp -33.08869360711057 OK ( 9.91 sec) Ar_mixed_aa_planar-osc-field.inp -21.07446806132756 OK ( 30.93 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-09-19_22-06-12/tests/QS/regtest-ps-implicit-1-3 (83 of 253) done in 78.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-09-19_22-06-12/tests/QS/regtest-gapw (98 of 253) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-09-19_22-06-12/tests/ATOM/regtest-1 Ac.inp -24338.791030114004 OK ( 0.13 sec) Ag.inp -5315.691187428837 OK ( 0.42 sec) Al.inp -242.815232497779 OK ( 0.24 sec) Am.inp -30427.792798441711 OK ( 0.58 sec) Ar.inp -526.694446799817 OK ( 0.27 sec) As.inp -2260.822276847644 OK ( 0.45 sec) At.inp -21838.167125322620 OK ( 0.13 sec) Au.inp -19017.203789898114 OK ( 0.14 sec) Ba.inp -8135.267022793012 OK ( 0.19 sec) Be.inp -12.028666750855 OK ( 0.05 sec) Bi.inp -21538.492056252468 OK ( 0.61 sec) B.inp -24.642996122822 OK ( 0.31 sec) Bk.inp -29092.102935137107 OK ( 0.29 sec) Br.inp -2573.230344502085 OK ( 0.07 sec) Ca.inp -36.624348718726 OK ( 0.08 sec) Cd.inp -4755.162250522526 OK ( 0.04 sec) Ce.inp -7580.953295739574 OK ( 0.23 sec) Cf.inp -32945.088998310348 OK ( 0.11 sec) C.inp -37.800453482379 OK ( 0.36 sec) Cl.inp -12.014421996940 OK ( 0.07 sec) Cm.inp -32145.587504854975 OK ( 0.12 sec) Co.inp -1380.064008932945 OK ( 0.26 sec) Cr.inp -1048.280115347587 OK ( 0.24 sec) Cs.inp -7783.852858866952 OK ( 0.38 sec) Cu.inp -1660.947580362257 OK ( 0.38 sec) Dy.inp -12424.359254432275 OK ( 0.30 sec) Er.inp -13365.376348109601 OK ( 0.29 sec) Es.inp -28975.418149043016 OK ( 0.02 sec) Eu.inp -11038.900942216133 OK ( 0.37 sec) Fe.inp -1269.185907354047 OK ( 0.04 sec) F.inp -24.155930244393 OK ( 0.06 sec) Fm.inp -31274.345815344779 OK ( 0.28 sec) Fr.inp -24256.533496930224 OK ( 0.34 sec) Ga.inp -141.305136524844 OK ( 0.10 sec) Gd.inp -10382.687670791562 OK ( 0.25 sec) Ge.inp -2076.605271023549 OK ( 0.64 sec) He.inp -2.855160426154 OK ( 0.03 sec) Hf.inp -14315.157855084755 OK ( 0.29 sec) Hg.inp -18489.969415112231 OK ( 0.61 sec) H.inp -0.457648648451 OK ( 0.04 sec) Ho.inp -12061.463640656388 OK ( 0.23 sec) I.inp -6277.337937891365 OK ( 0.02 sec) In.inp -5742.002592064518 OK ( 0.46 sec) Ir.inp -16809.392853649362 OK ( 0.38 sec) K.inp -599.894767798058 OK ( 0.03 sec) Kr.inp -1202.238539503374 OK ( 0.10 sec) La.inp -8907.178393447812 OK ( 0.10 sec) Li.inp -7.448964316275 OK ( 0.02 sec) Lr.inp -33560.761446558703 OK ( 0.18 sec) Lu.inp -13847.754838320005 OK ( 0.22 sec) Md.inp -32034.920390459174 OK ( 0.21 sec) Mg.inp -199.838235999807 OK ( 0.04 sec) Mn.inp -1148.426745992359 OK ( 0.23 sec) Mo.inp -7.280764062212 OK ( 0.07 sec) Na.inp -162.164361900050 OK ( 0.62 sec) Nb.inp -3788.706944734594 OK ( 0.28 sec) Nd.inp -9285.360557295489 OK ( 0.53 sec) Ne.inp -128.741292431383 OK ( 0.45 sec) Ni.inp -1507.584369129008 OK ( 0.40 sec) N.inp -54.324392743876 OK ( 0.09 sec) No.inp -32781.062987846992 OK ( 0.11 sec) Np.inp -26324.227023421870 OK ( 0.10 sec) O.inp -74.916452218172 OK ( 0.08 sec) Os.inp -16293.593739778853 OK ( 0.18 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 ( 0.71 sec) Pm.inp -9651.249736044903 OK ( 0.30 sec) Po.inp -20670.502303047491 OK ( 0.24 sec) Pr.inp -8895.969300207920 OK ( 0.27 sec) Pt.inp -16995.855824396458 OK ( 0.21 sec) Pu.inp -27028.459891878876 OK ( 0.50 sec) Ra.inp -14723.104398983776 OK ( 0.15 sec) Rb.inp -2936.319637163678 OK ( 0.52 sec) Re.inp -15779.783125021488 OK ( 0.12 sec) Rh.inp -4682.991529519685 OK ( 0.07 sec) Rn.inp -21819.776384259385 OK ( 0.52 sec) Ru.inp -4438.882360361481 OK ( 0.25 sec) Sb.inp -6310.230407621429 OK ( 0.23 sec) Sc.inp -758.665287388328 OK ( 0.17 sec) Se.inp -2401.120959563851 OK ( 0.32 sec) Si.inp -289.360567005379 OK ( 0.23 sec) S.inp -398.093297681921 OK ( 0.24 sec) Sm.inp -10038.122558654824 OK ( 0.42 sec) Sn.inp -6019.814831869660 OK ( 0.25 sec) Sr.inp -3129.388218546489 OK ( 0.22 sec) Ta.inp -14795.474901677397 OK ( 0.27 sec) Tb.inp -11229.649115708393 OK ( 0.15 sec) Tc.inp -4206.714144398884 OK ( 0.09 sec) Te.inp -6614.277191170428 OK ( 0.37 sec) Th.inp -24362.665311390021 OK ( 0.41 sec) Ti.inp -849.069869775763 OK ( 0.31 sec) Tl.inp -18964.980392422698 OK ( 0.13 sec) Tm.inp -12943.673231341256 OK ( 0.46 sec) U.inp -25598.130377186157 OK ( 0.75 sec) V.inp -941.660675122608 OK ( 0.07 sec) W.inp -15283.018032218455 OK ( 0.27 sec) Xe.inp -5307.534782330838 OK ( 0.18 sec) Yb.inp -13395.794054369209 OK ( 0.11 sec) Y.inp -3333.557345854175 OK ( 0.12 sec) Zn.inp -1699.535304184783 OK ( 0.08 sec) Zr.inp -3536.662607697584 OK ( 0.20 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-09-19_22-06-12/tests/ATOM/regtest-1 (85 of 253) done in 59.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-09-19_22-06-12/tests/QS/regtest-nmr-6 (99 of 253) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-09-19_22-06-12/tests/QS/regtest-admm-4 H2+-BLOCKED-PURIFY-BLOCKED.inp -0.49553675525975 OK ( 4.71 sec) 2H2O-BLOCKED-PURIFY-OFF.inp -34.07703448825752 OK ( 3.90 sec) 2H2O-BLOCKED-PURIFY-FULL.inp -34.07711205541996 OK ( 4.20 sec) 2H2O-BLOCKED-PURIFY-BLOCKED.inp -34.07703448825752 OK ( 4.33 sec) MD-1.inp -8.09070010111084 OK ( 17.85 sec) MD-2_OT.inp -8.08815690728738 OK ( 16.63 sec) MD-2_no_OT.inp -8.08817594713593 OK ( 16.54 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-09-19_22-06-12/tests/QS/regtest-admm-4 (84 of 253) done in 71.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-09-19_22-06-12/tests/QS/regtest-ot-1 (100 of 253) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-09-19_22-06-12/tests/QS/regtest-pao-1 H2_ref.inp -1.160920966916424 OK ( 1.25 sec) H2_pao_exp.inp -1.160920889695197 OK ( 11.59 sec) H2_pao_fock.inp -1.160920879106645 OK ( 9.21 sec) H2_pao_rotinv.inp -1.160920882476046 OK ( 3.10 sec) H2_pao_gth.inp -1.160920853942569 OK ( 6.24 sec) H2_pao_MD.inp -0.116085622093E+01 OK ( 4.68 sec) H2_pao_exp_checkgrad.inp - OK ( 1.71 sec) H2_pao_fock_checkgrad.inp - OK ( 2.76 sec) H2_pao_rotinv_checkgrad.inp - OK ( 1.58 sec) H2_pao_gth_checkgrad.inp - OK ( 5.38 sec) H2_pao_fock_checkforces.inp - OK ( 3.85 sec) H2_pao_rotinv_checkforces.inp - OK ( 3.84 sec) H2O_hybrid_ML.inp -17.187378917523670 OK ( 1.66 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-09-19_22-06-12/tests/QS/regtest-pao-1 (88 of 253) done in 62.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-09-19_22-06-12/tests/SE/regtest-2-2 (101 of 253) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-09-19_22-06-12/tests/QS/regtest-almo-md almo-md-full-scf.inp -136.705845207363041 OK ( 13.47 sec) almo-md-full-x-then-scf.inp -136.986095054994621 OK ( 19.43 sec) almo-md-no-aspc.inp -136.473484272129326 OK ( 6.59 sec) xalmo-scf-md.inp -136.705599283542000 OK ( 12.79 sec) almo-md.inp -136.622582484213154 OK ( 7.15 sec) almo-md-wannier.inp -136.473478973448067 OK ( 4.94 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-09-19_22-06-12/tests/QS/regtest-almo-md (87 of 253) done in 67.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-09-19_22-06-12/tests/QS/regtest-gapw-1 (102 of 253) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-09-19_22-06-12/tests/QS/regtest-ri-mp2 RI_MP2_H2O.inp -17.182557671324510 OK ( 13.48 sec) RI_MP2_H2O_MME.inp RUNTIME FAIL RI_MP2_H2O_NONORTHO_MME.inp RUNTIME FAIL RI_MP2_CH3.inp -7.284101370683600 OK ( 6.20 sec) opt_basis_O_ext_init.inp -0.09704622649135 OK ( 8.47 sec) opt_basis_O_auto_gen.inp -0.09700205458495 OK ( 10.07 sec) opt_basis_O_num_func.inp -0.09706605032115 OK ( 8.77 sec) RI_MP2_CH3_auto.inp -7.283986189880864 OK ( 6.36 sec) RI_MP2_H2O_svd.inp -17.049450983956834 OK ( 5.19 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-09-19_22-06-12/tests/QS/regtest-ri-mp2 (89 of 253) done in 75.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-09-19_22-06-12/tests/QS/regtest-ps-implicit-1-1 (103 of 253) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-09-19_22-06-12/tests/Fist/regtest-7-2 UO2-2x2x2-coord-scaled-2.inp -77.461096482420359 OK ( 0.19 sec) UO2-2x2x2-coord-scaled-3.inp -77.461096482420359 OK ( 0.19 sec) UO2-2x2x2-binary_restart-1.inp -77.451036391549252 OK ( 0.35 sec) UO2-2x2x2-binary_restart-2.inp -77.426819124310768 OK ( 0.34 sec) UO2-2x2x2-binary_restart-3.inp -77.401272663672444 OK ( 0.39 sec) UO2-2x2x2-binary_restart-4.inp -77.384190547742065 OK ( 0.44 sec) UO2-2x2x2-binary_restart-cs-1.inp -118.496049328333413 OK ( 0.46 sec) UO2-2x2x2-binary_restart-cs-2.inp -118.466826928839765 OK ( 0.43 sec) UO2-2x2x2-binary_restart-cs-3.inp -118.436664461699252 OK ( 0.52 sec) UO2-2x2x2-binary_restart-cs-4.inp -118.419916184934806 OK ( 0.57 sec) UO2-2x2x2-binary_restart-scaled-1.inp -77.451036422535893 OK ( 0.34 sec) UO2-2x2x2-binary_restart-scaled-2.inp -77.426818554410232 OK ( 0.34 sec) UO2-2x2x2-binary_restart-scaled-3.inp -77.401271299843913 OK ( 0.44 sec) UO2-2x2x2-binary_restart-scaled-4.inp -77.384189078997878 OK ( 0.42 sec) UO2-2x2x2-binary_restart-cs-scaled-1.inp -118.496049653055678 OK ( 0.47 sec) UO2-2x2x2-binary_restart-cs-scaled-2.inp -118.466826735735339 OK ( 0.46 sec) UO2-2x2x2-binary_restart-cs-scaled-3.inp -118.436663515106147 OK ( 0.53 sec) UO2-2x2x2-binary_restart-cs-scaled-4.inp -118.419914424522744 OK ( 0.57 sec) UO2-switch2binary_restart-1.inp -77.426302152734991 OK ( 0.49 sec) UO2-switch2binary_restart-2.inp -77.379440574248136 OK ( 0.41 sec) UO2-switch2binary_restart-3.inp -77.372160495540001 OK ( 0.50 sec) UO2-2x2x2-binary_restart-cs-5.inp -118.421184095763579 OK ( 0.65 sec) UO2-2x2x2-binary_restart-cs-6.inp -118.437600911559372 OK ( 0.47 sec) UO2-2x2x2-binary_restart-cs-7.inp -118.436969662520625 OK ( 0.85 sec) UO2-2x2x2-binary_restart-cs-8.inp -118.440297889293589 OK ( 0.99 sec) UO2-2x2x2-non-harm-cs.inp -118.471207246617041 OK ( 1.11 sec) UO2-2x2x2-genpot_units.inp -77.461096432231258 OK ( 0.56 sec) UO2-2x2x2-binary_restart-npt-nve-1.inp -77.447361627232596 OK ( 0.36 sec) UO2-2x2x2-binary_restart-npt-nve-2.inp -77.423550550309741 OK ( 0.54 sec) UO2-2x2x2-binary_restart-npt-nve-cs-1.inp -118.496676418722444 OK ( 0.46 sec) UO2-2x2x2-binary_restart-npt-nve-cs-2.inp -118.468200950219511 OK ( 0.73 sec) UO2-2x2x2-binary_restart-nve-npt-1.inp -77.451043466455275 OK ( 0.34 sec) UO2-2x2x2-binary_restart-nve-npt-2.inp -77.422933585101390 OK ( 0.60 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 -118.506726020460178 OK ( 0.79 sec) UO2-2x2x2-cascade-1.inp -77.223324647988449 OK ( 3.21 sec) UO2-2x2x2-nocs2cs-nve-1.inp -77.451043466455275 OK ( 0.33 sec) UO2-2x2x2-nocs2cs-nve-2.inp -118.461799043115093 OK ( 0.37 sec) UO2-2x2x2-nocs2cs-nve-3.inp -77.400354384089738 OK ( 0.32 sec) UO2-2x2x2-nocs2cs-nvt-1.inp -77.451036391549266 OK ( 0.33 sec) UO2-2x2x2-nocs2cs-nvt-2.inp -118.463066793266449 OK ( 0.47 sec) UO2-2x2x2-nocs2cs-nvt-3.inp -77.402157165972937 OK ( 0.38 sec) UO2-2x2x2-nocs2cs-npt-1.inp -77.447361627232681 OK ( 0.38 sec) UO2-2x2x2-nocs2cs-npt-2.inp -118.468476040377169 OK ( 0.48 sec) UO2-2x2x2-nocs2cs-npt-3.inp -77.400614122543757 OK ( 0.37 sec) UO2-2x2x2-nocs2cs-nvt2nve-1.inp -77.451036391549252 OK ( 0.35 sec) UO2-2x2x2-nocs2cs-nvt2nve-2.inp -118.463067373915152 OK ( 0.47 sec) UO2-2x2x2-nocs2cs-nvt2nve-3.inp -77.402162598499274 OK ( 0.45 sec) UO2-2x2x2-geo_opt-bfgs.inp -77.448416774070722 OK ( 0.40 sec) UO2-2x2x2-geo_opt-cg.inp -77.448416774068917 OK ( 0.23 sec) UO2-2x2x2-geo_opt-lbfgs.inp -77.448416774070935 OK ( 0.23 sec) UO2-2x2x2-cs-geo_opt-bfgs.inp -118.530158827845440 OK ( 0.83 sec) UO2-2x2x2-cs-geo_opt-cg.inp -118.530158827854478 OK ( 0.20 sec) UO2-2x2x2-cs-geo_opt-lbfgs.inp -118.530158827855104 OK ( 0.23 sec) UO2-4x4x4-fixd.inp -619.588154772232201 OK ( 0.86 sec) UO2-4x4x4-cs-fixd.inp 0.008410 OK ( 1.36 sec) UO2-4x4x4-cs-fixd-restart.inp 0.017655 OK ( 1.22 sec) UO2-4x4x4-cs-fixd-nvt.inp 0.041076 OK ( 1.81 sec) UO2-4x4x4-cs-fixd-npt.inp 0.045987 OK ( 1.11 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-09-19_22-06-12/tests/Fist/regtest-7-2 (94 of 253) done in 55.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-09-19_22-06-12/tests/QS/regtest-pao-4 (104 of 253) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-09-19_22-06-12/tests/QS/regtest-libxc H2O-hybrid-b3lyp_libxc_uks.inp -76.41035426581141 OK ( 4.50 sec) H2O_pbe_libxc_tddfpt-s.inp -17.23116251470400 OK ( 3.61 sec) H2O_lda_libxc_tddfpt-s.inp -17.13289833455455 OK ( 3.29 sec) H2O_pbe_libxc_tddfpt-t_uks.inp -17.23116251474713 OK ( 6.86 sec) H2O-hybrid-b3lyp_libxc.inp -76.41035426581139 OK ( 3.60 sec) H2O-hybrid-tpssh_libxc.inp -76.40464600997485 OK ( 4.24 sec) H2O_lda_libxc_tddfpt-t_uks.inp -17.13289833455846 OK ( 6.16 sec) H2O-tpssx_libxc.inp -33.88300963208539 OK ( 2.96 sec) diamond_br89_libxc_uks.inp -11.06581614908335 OK ( 74.53 sec) diamond_br89_libxc.inp -11.06581614908335 OK ( 37.28 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-09-19_22-06-12/tests/QS/regtest-libxc (76 of 253) done in 152.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-09-19_22-06-12/tests/QS/regtest-kind (105 of 253) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-09-19_22-06-12/tests/QS/regtest-gapw-4 CO.inp -111.98853660284686 OK ( 0.90 sec) CO_xastpxfh.inp -92.34078808086250 OK ( 2.25 sec) CO_xastpxfh_locall.inp -92.76703520816086 OK ( 3.02 sec) CO_xastpxfh_150Ry.inp -92.84739365620348 OK ( 3.77 sec) CO_xastpxfh_pdos.inp -92.34078808086250 OK ( 2.76 sec) H2O_gpw.inp -17.10774257570879 OK ( 3.12 sec) Ne-BP.inp -128.04346037104068 OK ( 2.57 sec) H2O_gpw_full_gapw.inp -17.10774257570872 OK ( 3.16 sec) H2O_Onopaw.inp -17.10774257570881 OK ( 3.07 sec) H2O_allnopaw.inp -16.14000416642122 OK ( 26.23 sec) H2O_Hnopaw_pp.inp -14.67461500142810 OK ( 0.56 sec) H_hf_gapw_forcepaw.inp -0.42427650604843 OK ( 1.42 sec) H_hf_gapw_nopaw.inp -0.42419312869533 OK ( 1.44 sec) H_hf_gapw_nopaw_full.inp -0.42419312869533 OK ( 1.49 sec) H2O_Onopaw_gop.inp -17.10699808931151 OK ( 2.77 sec) Fe.inp -1169.32261586005598 OK ( 0.85 sec) H2O_constant_extpot_GAPW.inp -17.15693243216062 OK ( 4.13 sec) H2O_uniform_efield_GAPW.inp -17.15696477358626 OK ( 7.21 sec) O2_xas_beta_spin.inp -20.79715367779677 OK ( 5.52 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-09-19_22-06-12/tests/QS/regtest-gapw-4 (92 of 253) done in 83.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-09-19_22-06-12/tests/QS/regtest-polar (106 of 253) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-09-19_22-06-12/tests/QMMM/SE/regtest water_3.inp -0.127773471727E+02 OK ( 0.44 sec) mol.inp -0.713831957463E+02 OK ( 20.66 sec) h2_dbg_0.inp -0.752127006152E-02 OK ( 0.28 sec) h2_dbg_1.inp 0.744910443617E-01 OK ( 0.22 sec) h2_dbg_-2_2.inp -316.51427641772011 OK ( 0.03 sec) h2_dbg_-2.inp -14.74473538369448 OK ( 0.07 sec) water_3_fdbg.inp -348.94150458005100 OK ( 1.03 sec) water_3_fdbg_inv.inp -352.12828908277049 OK ( 1.07 sec) water_3_full.inp -12.8190719912 OK ( 0.74 sec) water_3_full_num.inp -12.8190719693 OK ( 0.69 sec) water_3_NOwalls.inp -0.127907027267E+02 OK ( 3.30 sec) water_3_walls.inp -0.127764135533E+02 OK ( 3.42 sec) water_3_walls_q.inp -0.127866977452E+02 OK ( 3.06 sec) zwitt.inp -0.336338875788E+02 OK ( 3.46 sec) mol_CSVR_gen1.inp -0.376904929147E+02 OK ( 8.02 sec) mol_CSVR_gen2.inp -0.376750907406E+02 OK ( 8.11 sec) mol_CSVR_gen3.inp -0.377007451987E+02 OK ( 7.59 sec) mol_sph_cut.inp -0.707096968263E+02 OK ( 9.70 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-09-19_22-06-12/tests/QMMM/SE/regtest (93 of 253) done in 79.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-09-19_22-06-12/tests/Fist/regtest-5 (107 of 253) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-09-19_22-06-12/tests/QS/regtest-hfx-periodic H2O-trunc-2.inp -75.99943504501105 OK ( 2.85 sec) H2O-trunc-auto.inp -75.99943504501108 OK ( 2.90 sec) H2O-coul-0.inp -76.02314790926960 OK ( 2.03 sec) H2O-trunc-auto-md.inp -0.752385976689E+02 OK ( 4.77 sec) CH3-trunc-auto.inp -39.13005531260316 OK ( 3.45 sec) CH3-trunc-1.inp -39.36116309710886 OK ( 4.35 sec) CH3-trunc-auto-md.inp -0.387264302037E+02 OK ( 7.85 sec) CH3-coul-0.inp -39.39910229689148 OK ( 4.01 sec) h2o-respa.inp -76.02310918722969 OK ( 17.50 sec) h2o-respa_restart.inp -76.02267217094422 OK ( 12.12 sec) H2O-id-auto.inp -88.00800458675086 OK ( 2.01 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-09-19_22-06-12/tests/QS/regtest-hfx-periodic (96 of 253) done in 68.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-09-19_22-06-12/tests/QS/regtest-nmr-1 (108 of 253) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-09-19_22-06-12/tests/SE/regtest-2-2 Pt-cis-2xpet3Cl2.inp -3116.62376488244581 OK ( 2.40 sec) ZrF2-PM6.inp -986.05934590962352 OK ( 0.70 sec) Hg_cat.inp -17.60873200000000 OK ( 0.10 sec) Hg_dicat.inp 679.86329923655944 OK ( 0.02 sec) Hg_dicat2.inp 679.86329923655944 OK ( 0.02 sec) Hg_dicat3.inp 679.86329923655944 OK ( 0.04 sec) Fe2.inp -841.18110698087821 OK ( 0.18 sec) FeC.inp -545.05816363206463 OK ( 0.22 sec) FeH_1cat.inp -427.83088810217515 OK ( 0.15 sec) FeH_7cat.inp -144.32569270051391 OK ( 0.16 sec) FeH_8cat.inp -46.77363824958218 OK ( 0.18 sec) FeH_9cat.inp 11798.83943644446845 OK ( 0.05 sec) Pt-cis-2xpet3Cl2-si.inp -3116.33141968347854 OK ( 2.40 sec) Pt-cis-2xpet3Cl2-si-noc.inp -3116.62376488246764 OK ( 2.37 sec) CH3Cl2.inp -675.24590158166995 OK ( 1.12 sec) c2h5cl.inp -567.95662868872819 OK ( 10.64 sec) sio2.inp -655.26147156431978 OK ( 3.36 sec) stp1.inp -1789.84713338782262 OK ( 0.15 sec) stp2.inp -1866.80999960500412 OK ( 0.19 sec) stp3.inp -1830.57737362865578 OK ( 0.22 sec) stp4.inp -1855.59205973407597 OK ( 0.18 sec) stp6.inp -1789.84713338782649 OK ( 0.21 sec) scan_zn_1w_cp2k.inp -282.31129947389445 OK ( 1.94 sec) zn_1w_debug.inp -329.29454943710687 OK ( 9.42 sec) H2O-32.inp -10178.11028409510982 OK ( 5.23 sec) O2-UKS-MNDO-relax_multip.inp -641.59778113983714 OK ( 0.25 sec) 2h2o_disp1.inp -649.05174548613729 OK ( 0.16 sec) 2h2o_disp2.inp -649.05174548613729 OK ( 0.18 sec) 2h2o_disp3.inp -649.14047694571275 OK ( 0.37 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-09-19_22-06-12/tests/SE/regtest-2-2 (101 of 253) done in 52.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-09-19_22-06-12/tests/QS/regtest-ot-2 (109 of 253) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-09-19_22-06-12/tests/QS/regtest-hybrid-4 H2_PW_HFX.inp -0.7221763379 OK ( 1.90 sec) CH4-PBE0_TC.inp -7.94392207394996 OK ( 5.80 sec) CH3-PBE0_TC.inp -7.34351803811805 OK ( 6.46 sec) CH3-PBE0_TC_LRC.inp -7.35848767039026 OK ( 11.87 sec) CH4-PBE0_TC_LRC.inp -7.96099821193447 OK ( 8.41 sec) farming-1.inp - OK ( 12.03 sec) Ne_hybrid-rcam-b3lyp_tc.inp -128.87196715853455 OK ( 1.64 sec) Ne-periodic-shortrange.inp -772.98184640121042 OK ( 10.70 sec) wB97X-V.inp -1.11098988553847 OK ( 3.79 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-09-19_22-06-12/tests/QS/regtest-hybrid-4 (97 of 253) done in 66.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-09-19_22-06-12/tests/QS/regtest-almo-1 (110 of 253) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-09-19_22-06-12/tests/QS/regtest-nmr-uks-1 O2-UKS-NMR-1.inp 0.681255E+03 OK ( 5.91 sec) O2-UKS-NMR-2.inp 0.681804E+03 OK ( 6.38 sec) O2-UKS-NMR-3.inp 0.681219E+03 OK ( 5.62 sec) O2-UKS-NMR-4.inp 0.714205E+03 OK ( 2.84 sec) O2-UKS-NMR-5.inp 0.681804E+03 OK ( 6.55 sec) O2-UKS-NMR-6.inp 0.681804E+03 OK ( 6.28 sec) O2-UKS-NMR-7.inp 0.681231E+03 OK ( 6.37 sec) O2-UKS-NMR-8.inp 0.681849E+03 OK ( 6.31 sec) O2-UKS-NMR-9.inp 0.681222E+03 OK ( 6.03 sec) O2-UKS-NMR-10.inp 0.681056E+03 OK ( 6.04 sec) O2-UKS-NMR-11.inp 0.681849E+03 OK ( 6.04 sec) O2-UKS-NMR-12.inp 0.680232E+03 OK ( 6.17 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-09-19_22-06-12/tests/QS/regtest-nmr-uks-1 (95 of 253) done in 75.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-09-19_22-06-12/tests/Fist/regtest-1-4 (111 of 253) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-09-19_22-06-12/tests/QS/regtest-gapw H2O-gapw-gth.inp -17.16034506414041 OK ( 0.73 sec) H2O-gapw-all.inp -75.88129901177524 OK ( 0.95 sec) H2O-gapw-all_localize.inp 7.0288209649 OK ( 0.33 sec) H2O-gapw-all_localize_crazy.inp 7.0288209644 OK ( 0.37 sec) H2O-gapw-all_loc_list.inp 6.9876037457 OK ( 0.38 sec) H2O-gapwxc-gth.inp -17.16421780562356 OK ( 1.96 sec) H2S-gapw.inp -11.26886317831866 OK ( 0.72 sec) HF_gapw_all_LB.inp -98.78814781393962 OK ( 0.94 sec) OF_gapw_all_lsd_LB.inp -174.10093735008769 OK ( 2.05 sec) H-gapw-all.inp -0.49303180665610 OK ( 0.52 sec) He2-all.inp -5.00398521082518 OK ( 0.81 sec) He2-all-md.inp -5.02915069972238 OK ( 3.65 sec) H2O-gapw-gth-pvh.inp -17.16034506414040 OK ( 0.83 sec) H2O-gapw-all_noortho.inp -75.88145710711741 OK ( 2.87 sec) H2O-gapw-all_localize_noortho.inp 7.0317611594 OK ( 0.80 sec) H2O-gapw-all_localize_crazy_noortho.inp 7.0317611684 OK ( 0.87 sec) Be_GAPW.inp -14.78558413889367 OK ( 0.52 sec) Na_atom.inp -154.80563563673155 OK ( 3.59 sec) h2o_dist.inp -17.10541211309456 OK ( 1.75 sec) H2S-gapw-gop.inp -11.25667348799592 OK ( 2.03 sec) H2S-gapw-ot.inp -11.03318649928456 OK ( 0.72 sec) H2S-gapw-gop-ot.inp -11.25777225805384 OK ( 2.14 sec) xrd.inp - OK ( 1.37 sec) HF_gapw_TPSS.inp -100.48458714803336 OK ( 24.23 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-09-19_22-06-12/tests/QS/regtest-gapw (98 of 253) done in 63.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-09-19_22-06-12/tests/SE/regtest-3-4 (112 of 253) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-09-19_22-06-12/tests/QS/regtest-nonortho graphite.inp -0.195249325153E+02 OK ( 2.01 sec) graphite2.inp -0.197272966930E+02 OK ( 2.10 sec) graphite3.inp -0.195249325153E+02 OK ( 1.83 sec) graphite-stm.inp - OK ( 22.56 sec) graphite-lumo.inp -15.517030 OK ( 5.09 sec) graph_b111.inp 2.15956188E+01 OK ( 30.32 sec) graph_b111_gapw.inp 1.70660770E+01 OK ( 37.19 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-09-19_22-06-12/tests/QS/regtest-nonortho (91 of 253) done in 104.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-09-19_22-06-12/tests/QS/regtest-mp2-3 (113 of 253) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-09-19_22-06-12/tests/QS/regtest-gpw-6-2 si8_noort_broy_wc_jacobi_all.inp 121.0552249668 OK ( 33.56 sec) si8_noort_broy_wc_jacobi_ene2.inp 46.9885698960 OK ( 33.02 sec) si8_noort_broy_wc_jacobi_ene1.inp 153.0248272435 OK ( 32.99 sec) si8_noort_broy_wc_direct_ene.inp 555.1771779011 OK ( 32.66 sec) si8_lsd_broy_stm.inp -30.92831595126391 OK ( 7.52 sec) si8_lsd_broy_wc_ene.inp 1440.4655685938 OK ( 6.08 sec) si8_lsd_broy_wc.inp 2032.3788460749 OK ( 5.92 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-09-19_22-06-12/tests/QS/regtest-gpw-6-2 (79 of 253) done in 155.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-09-19_22-06-12/tests/QS/regtest-sccs-2 (114 of 253) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-09-19_22-06-12/tests/QS/regtest-nmr-6 ch4-gapw-1.inp 0.332896E+03 OK ( 2.80 sec) ch4-gapw-2.inp 0.333015E+03 OK ( 1.73 sec) ch4-gapw-3.inp 0.333051E+03 OK ( 2.75 sec) ch4-gapw-4.inp 0.333493E+03 OK ( 2.69 sec) ch4-gapw-5.inp 0.290901E+03 OK ( 1.95 sec) no-gapw-1.inp 0.239535E+04 OK ( 4.50 sec) no-gapw-2.inp 0.134947E+05 OK ( 2.06 sec) no-gapw-3.inp 0.135135E+05 OK ( 2.50 sec) no-gapw-4.inp 0.329471E+03 OK ( 3.79 sec) no-gapw-5.inp 0.163574E+05 OK ( 1.58 sec) ch4-gapw-1-distributed.inp 0.332896E+03 OK ( 2.77 sec) ch4-gapw-1-replicated.inp 0.332896E+03 OK ( 2.81 sec) no-gapw-1-distributed.inp 0.243668E+04 OK ( 4.45 sec) no-gapw-1-replicated.inp 0.243668E+04 OK ( 4.32 sec) w2_qmmm-1.inp 0.229358E+03 OK ( 2.31 sec) w2_qmmm-2.inp 0.230058E+03 OK ( 1.97 sec) w2_qmmm-3.inp 0.230140E+03 OK ( 1.54 sec) ch4-gapw-gpw-1.inp 0.163314E+03 OK ( 1.38 sec) no-gapw-gpw-1.inp 0.162122E+04 OK ( 1.34 sec) h2-gapw-1.inp 0.236339E+02 OK ( 0.51 sec) ch3m-gapw-1.inp 0.424976E+03 OK ( 3.36 sec) ch3p-gapw-1.inp 0.692084E+03 OK ( 3.39 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-09-19_22-06-12/tests/QS/regtest-nmr-6 (99 of 253) done in 64.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-09-19_22-06-12/tests/QS/regtest-dm-ls-scf-3 (115 of 253) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-09-19_22-06-12/tests/QS/regtest-ot-1 H2O.inp -17.13993294347305 OK ( 1.32 sec) H2O-print.inp -17.13993294347306 OK ( 3.70 sec) H2O-OT-1.inp -17.13993288711863 OK ( 1.38 sec) H2O-OT-2.inp -17.13993271169253 OK ( 1.39 sec) H2O-OT-3.inp -17.14010565296123 OK ( 4.99 sec) H2O-OT-4.inp -17.13983663796185 OK ( 0.74 sec) H2O-OT-5.inp -17.14028120016575 OK ( 0.43 sec) H2O-OT-6.inp -17.14023441038941 OK ( 2.60 sec) H2-1.inp -0.81434928939885 OK ( 1.91 sec) H2-2.inp -0.80551808334119 OK ( 1.45 sec) H2-3.inp -0.81893458480537 OK ( 1.96 sec) Ar-14.inp -20.95260103651539 OK ( 0.31 sec) Ar-15.inp -20.94915328744439 OK ( 0.40 sec) Ar-16.inp -20.95260103651539 OK ( 0.26 sec) Ar-17.inp -20.94915310647806 OK ( 0.30 sec) Ar-18.inp -20.95260103651539 OK ( 0.27 sec) Ar-19.inp -20.94915329488924 OK ( 0.49 sec) Ar-20.inp -20.95260103651539 OK ( 0.30 sec) Ar-21.inp -20.94915329581154 OK ( 0.32 sec) H2O-7.inp -16.61131960956056 OK ( 0.41 sec) H2O-8.inp -16.81098263922691 OK ( 1.34 sec) H2O-9.inp -16.81101028393629 OK ( 0.93 sec) H2O-10.inp -16.81101154661027 OK ( 0.83 sec) H2O-OT-ASPC-1.inp -17.13993294752104 OK ( 2.38 sec) H2O-OT-ASPC-2.inp -17.13994191008365 OK ( 1.87 sec) H2O-OT-ASPC-3.inp -17.13994199189049 OK ( 2.60 sec) H2O-OT-ASPC-4.inp -17.13994198373829 OK ( 2.49 sec) H2O-OT-ASPC-5.inp -17.13993068768174 OK ( 1.36 sec) H2O-OT-ASPC-6.inp -17.13941008477993 OK ( 1.19 sec) H2O-bs_input.inp -17.13993294347305 OK ( 1.29 sec) H2O-broyden-1.inp -17.16150836032286 OK ( 2.67 sec) H2O-broyden-2.inp -17.16049547839555 OK ( 2.05 sec) H2O-inverse_up.inp -17.14017488222629 OK ( 1.96 sec) H2O-magnetic.inp 0.00000000 OK ( 0.89 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-09-19_22-06-12/tests/QS/regtest-ot-1 (100 of 253) done in 59.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-09-19_22-06-12/tests/QS/regtest-hole-funct (116 of 253) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-09-19_22-06-12/tests/QS/regtest-sccs-2 H2O_sccs_otdiis_cd5.inp -17.22654049703270 OK ( 11.34 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-09-19_22-06-12/tests/QS/regtest-sccs-2 (114 of 253) done in 13.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-09-19_22-06-12/tests/MC/regtest (117 of 253) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-09-19_22-06-12/tests/QS/regtest-ps-implicit-1-1 Ar_periodic.inp -21.07466725453766 OK ( 5.75 sec) Ar_mixed_periodic_aa_planar.inp -21.07466726266031 OK ( 7.13 sec) Ar_mixed_cuboidal.inp -21.07447022552282 OK ( 15.88 sec) Ar_mixed_cylindrical.inp -21.07447169544830 OK ( 15.91 sec) Ar_neumann_x_periodic_yz.inp -21.07468629467270 OK ( 1.65 sec) Ar_neumann_z_periodic_xy.inp -21.07468629467271 OK ( 1.85 sec) Ar_neumann_yz_periodic_x_dirichlet_xaacyl.inp -21.07438829550723 OK ( 4.93 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-09-19_22-06-12/tests/QS/regtest-ps-implicit-1-1 (103 of 253) done in 56.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-09-19_22-06-12/tests/SE/regtest-3-2 (118 of 253) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-09-19_22-06-12/tests/QS/regtest-pao-4 H2_dist_0.7_pao.inp -1.162990066005857 OK ( 5.86 sec) H2_dist_0.9_pao.inp -1.153696829899697 OK ( 6.33 sec) H2_dist_1.2_pao.inp -1.105593015895808 OK ( 5.72 sec) H2_dist_0.9_GP.inp -1.153605590907183 OK ( 0.72 sec) H2_dist_0.9_NN.inp -1.153602373739598 OK ( 2.95 sec) H2_dist_0.9_LAZY.inp -1.153510619357539 OK ( 0.67 sec) H2_GP_pot_checkforces.inp - OK ( 4.48 sec) H2_GP_overlap_checkforces.inp - OK ( 4.21 sec) H2_GP_r12_checkforces.inp - OK ( 4.63 sec) H2_LAZY_checkforces.inp - OK ( 4.59 sec) H2_NN_r12_checkforces.inp - OK ( 6.56 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-09-19_22-06-12/tests/QS/regtest-pao-4 (104 of 253) done in 50.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-09-19_22-06-12/tests/QS/regtest-bs (119 of 253) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-09-19_22-06-12/tests/QS/regtest-mp2-3 H2O-03.inp -17.156342200276409 OK ( 6.69 sec) CH3_GPW.inp -7.299545357478258 OK ( 13.88 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-09-19_22-06-12/tests/QS/regtest-mp2-3 (113 of 253) done in 22.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-09-19_22-06-12/tests/QS/regtest-dft-filtermat (120 of 253) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-09-19_22-06-12/tests/QS/regtest-almo-2 almo-fullx.inp -137.653869649562438 OK ( 4.56 sec) almo-no-deloc.inp -137.557304847840442 OK ( 3.99 sec) s-almo-no-deloc.inp -376.101195108668719 OK ( 11.65 sec) s-almo-no-deloc-odd-ne.inp -115.255611340440822 OK ( 11.11 sec) FH-chain.inp -98.108319996508797 OK ( 4.08 sec) ion-pair.inp -115.006279639493897 OK ( 39.12 sec) LiF.inp -127.539319485666496 OK ( 18.36 sec) zero-electron-frag.inp -98.728605260076421 OK ( 7.33 sec) matrix-iterate.inp -127.379124535159363 OK ( 23.03 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-09-19_22-06-12/tests/QS/regtest-almo-2 (90 of 253) done in 127.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-09-19_22-06-12/tests/QS/regtest-nmr-4 (121 of 253) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-09-19_22-06-12/tests/QS/regtest-kind ch2o_1.inp -22.56644338703103 OK ( 0.68 sec) ch2o_2.inp -22.56644338703103 OK ( 0.71 sec) ch2o_3.inp -59.93603129436784 OK ( 0.83 sec) ch2o_4.inp -59.93603129436794 OK ( 0.61 sec) ch2o_5.inp -22.56644338703103 OK ( 0.66 sec) ch2o_6.inp -59.93603129436810 OK ( 0.79 sec) ch2o_7.inp -22.56644338703103 OK ( 0.64 sec) ch2o_8.inp -22.56644338703103 OK ( 0.72 sec) ch2o_9.inp -22.56644338703101 OK ( 0.60 sec) H2_upf.inp -1.13501868290385 OK ( 7.39 sec) H2O_upf.inp -17.11482283395710 OK ( 12.51 sec) CH2O_upf.inp -22.74200371480719 OK ( 17.72 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-09-19_22-06-12/tests/QS/regtest-kind (105 of 253) done in 49.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-09-19_22-06-12/tests/QS/regtest-gpw-7 (122 of 253) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-09-19_22-06-12/tests/QS/regtest-gapw-1 CO.inp -110.24233125201630 OK ( 0.34 sec) CO_xastphh.inp -100.25171072116862 OK ( 0.71 sec) CO_xastphh_r.inp -90.51322995242397 OK ( 1.43 sec) CO_xastpfh.inp -79.09997117400280 OK ( 1.95 sec) CH3SH_xastpfh_overlap.inp -430.51912534155184 OK ( 19.30 sec) CH3SH_xastpfh_list.inp -430.51907934798254 OK ( 5.19 sec) c8_pmix_gapw_all.inp -302.63376739633435 OK ( 8.43 sec) c8_pmix_gapw_all_xashh.inp -297.77088288769352 OK ( 6.79 sec) c8_broy_gapw_all.inp -303.76231051465902 OK ( 1.92 sec) c8_broy_gapw_all_xashh.inp -296.95066303779402 OK ( 16.86 sec) CO_xastpfh_gsot.inp -79.09997113686583 OK ( 2.89 sec) CO_xastpflex.inp -104.77564814878922 OK ( 8.10 sec) CO_xastpflex_c0.3l0.7.inp -96.35022622957599 OK ( 1.46 sec) CO_xastpflex_c0.3.inp -96.24333752598669 OK ( 1.16 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-09-19_22-06-12/tests/QS/regtest-gapw-1 (102 of 253) done in 82.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-09-19_22-06-12/tests/Fist/regtest-pol (123 of 253) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-09-19_22-06-12/tests/QS/regtest-polar h2o_LRraman.inp 0.00613 OK ( 0.57 sec) h2o_LRraman_loc.inp 0.00915 OK ( 8.95 sec) h2o_LRraman_noort.inp 0.02330 OK ( 7.25 sec) H2O_md_polar.inp 0.63549 OK ( 23.41 sec) xTB_LRraman.inp 0.80485 OK ( 0.23 sec) xTB_LRraman_loc.inp 0.80485 OK ( 0.25 sec) h2o_LRraman_LRI.inp 0.00426 OK ( 2.65 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-09-19_22-06-12/tests/QS/regtest-polar (106 of 253) done in 46.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-09-19_22-06-12/tests/Fist/regtest-6 (124 of 253) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-09-19_22-06-12/tests/QS/regtest-almo-1 almo-x.inp -137.653122943845318 OK ( 3.56 sec) almo-guess.inp -137.653042892985866 OK ( 8.38 sec) almo-scf.inp -137.652214083394597 OK ( 9.25 sec) almo-d.inp -85.963944793070567 OK ( 13.37 sec) almo-fullx.inp -137.653899517154912 OK ( 4.19 sec) almo-fullx-then-scf.inp -137.653043387275545 OK ( 6.19 sec) almo-then-wannier.inp -137.653091045560586 OK ( 4.05 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-09-19_22-06-12/tests/QS/regtest-almo-1 (110 of 253) done in 51.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-09-19_22-06-12/tests/QS/regtest-ps-implicit-1-2 (125 of 253) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-09-19_22-06-12/tests/SE/regtest-3-4 SiO2_lr_quad.inp -80.527386668911731 OK ( 6.77 sec) Al2O3.inp -202.455703790513326 OK ( 5.28 sec) gly_noangvel.inp -0.496541901720E+02 OK ( 2.87 sec) Co_complex.inp -134.129933981252179 OK ( 1.64 sec) N3_rp_md.inp -270.165560049589089 OK ( 11.85 sec) N3_dp_md.inp -270.165693708853041 OK ( 10.22 sec) N3_rp_dp_md.inp -270.165612978410365 OK ( 10.24 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-09-19_22-06-12/tests/SE/regtest-3-4 (112 of 253) done in 52.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-09-19_22-06-12/tests/SE/regtest-2-1 (126 of 253) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-09-19_22-06-12/tests/QS/regtest-hole-funct CH_BeckeRoussel_R_0.0.inp -5.83598205931274 OK ( 4.08 sec) CH_BeckeRoussel_R_1.0.inp -5.19566047832587 OK ( 5.46 sec) H2O_BeckeRoussel_R_0.0.inp -16.82229710762995 OK ( 0.97 sec) H2O_BeckeRoussel_R_1.0.inp -13.79372850057248 OK ( 0.96 sec) H2O_LDA_HOLE_T_C_LR_1.0.inp -13.38058290241285 OK ( 0.63 sec) CH_LDA_HOLE_T_C_LR_1.0.inp -4.41421605731293 OK ( 1.94 sec) H2O_PBE_HOLE_T_C_LR_1.0.inp -13.36240854822981 OK ( 0.95 sec) CH_PBE_HOLE_T_C_LR_1.0.inp -4.53250307835320 OK ( 6.37 sec) CH_GV09_1.0.inp -4.43307760725293 OK ( 10.54 sec) H2O_GV09_1.0.inp -13.36025091212544 OK ( 11.14 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-09-19_22-06-12/tests/QS/regtest-hole-funct (116 of 253) done in 47.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-09-19_22-06-12/tests/QS/regtest-dft-vdw-corr-2 (127 of 253) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-09-19_22-06-12/tests/QS/regtest-dm-ls-scf-3 H2O-32-dftb-ls-7.inp -65.156508767453730 OK ( 0.38 sec) H2O-32-dftb-ls-8.inp -65.156509052448357 OK ( 0.40 sec) H2O-32-dftb-trs4-dyn.inp -32.574186126112366 OK ( 0.28 sec) H2_curvy-1.inp -27.808687287775591 OK ( 2.29 sec) H2_curvy-2.inp -27.808687287775598 OK ( 6.29 sec) H2_curvy-3.inp -27.808687287775591 OK ( 2.37 sec) H2O-chebyshev-01.inp -32.574187281046832 OK ( 1.13 sec) H2O-ewindow-01.inp -17.178459065025748 OK ( 7.67 sec) H2O-dft-ecube.inp -51.496123149381361 OK ( 4.85 sec) H2O-dipole.inp 0.48621123 OK ( 3.62 sec) H2O-restart-write.inp -51.496123149381376 OK ( 3.30 sec) H2O-restart-read.inp -51.496123418414037 OK ( 1.64 sec) H2O-restart-read-curvy.inp -51.496124073690765 OK ( 2.15 sec) H2O-curvy-prop.inp -17.163926787927686 OK ( 3.42 sec) H2O-dftb-tc2-1.inp -65.156509348969848 OK ( 0.30 sec) H2O-dftb-tc2-2.inp -65.156509348964946 OK ( 0.32 sec) ch4_DIIS-TRS4.inp -7.995026750654213 OK ( 0.74 sec) cho_DIIS-TRS4.inp -22.137028020221305 OK ( 1.17 sec) C_TRS4.inp -5.308383940422774 OK ( 2.37 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-09-19_22-06-12/tests/QS/regtest-dm-ls-scf-3 (115 of 253) done in 51.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-09-19_22-06-12/tests/QS/regtest-sparsity (128 of 253) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-09-19_22-06-12/tests/QS/regtest-nmr-1 H2O-NMR-1.inp 0.605916E+02 OK ( 3.25 sec) H2O-NMR-1_rst.inp 0.605916E+02 OK ( 3.35 sec) H2O-NMR-2.inp 0.605387E+02 OK ( 3.41 sec) H2O-NMR-3.inp 0.604205E+02 OK ( 3.20 sec) H2O-NMR-4.inp 0.751661E+02 OK ( 2.87 sec) H2O-NMR-5.inp 0.605387E+02 OK ( 3.26 sec) H2O-NMR-6.inp 0.605387E+02 OK ( 3.50 sec) H2O-NMR-7.inp 0.605916E+02 OK ( 3.35 sec) H2O-NMR-8.inp 0.605387E+02 OK ( 3.43 sec) H2O-NMR-9.inp 0.604205E+02 OK ( 3.08 sec) H2O-NMR-10.inp 0.605916E+02 OK ( 3.09 sec) H2O-NMR-11.inp 0.605387E+02 OK ( 3.51 sec) H2O-NMR-12.inp 0.606583E+02 OK ( 3.02 sec) H2O-NMR-1-postene.inp 0.605916E+02 OK ( 3.11 sec) H2O-NMR-1-postgeo.inp 0.641761E+02 OK ( 12.34 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-09-19_22-06-12/tests/QS/regtest-nmr-1 (108 of 253) done in 63.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-09-19_22-06-12/tests/QS/regtest-admm-2 (129 of 253) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-09-19_22-06-12/tests/Fist/regtest-1-4 multipole_dip_qu.dbg_f.inp 0.045112539846754 OK ( 1.02 sec) multipole_dip_qu.dbg_f_real.inp 0.045112873818487 OK ( 5.83 sec) multipole_dip_qu.dbg_f_rec.inp -2.068221929106187 OK ( 1.98 sec) multipole_dipole.dbg_f.inp -0.386352316921446 OK ( 1.56 sec) multipole_dipole.dbg_f_real.inp -0.386351982869721 OK ( 2.02 sec) multipole_dipole.dbg_f_rec.inp -0.387546869345748 OK ( 2.94 sec) multipole_quadrupole.dbg_f.inp -0.964925621204285 OK ( 1.96 sec) multipole_quadrupole.dbg_f_real.inp -0.964925621217121 OK ( 5.40 sec) multipole_quadrupole.dbg_f_rec.inp -1.026475285621700 OK ( 3.62 sec) deca_ala_avg2.inp -0.104640393141E+01 OK ( 0.55 sec) deca_ala_noavg.inp -0.103615090453E+01 OK ( 0.29 sec) multipole_ch_dip.dbg_st.inp 0.0000000140 OK ( 1.82 sec) multipole_ch_dip_qu.dbg_st.inp 0.0000000363 OK ( 1.17 sec) multipole_ch_qu.dbg_st.inp 0.0000000514 OK ( 1.01 sec) multipole_charge.dbg_st.inp 0.0000000017 OK ( 0.30 sec) multipole_dip_qu.dbg_st.inp 0.0000000326 OK ( 1.12 sec) multipole_dipole.dbg_st.inp 0.0000000107 OK ( 2.05 sec) multipole_quadrupole.dbg_st.inp 0.0000000579 OK ( 2.31 sec) water_charge_no_array.inp -0.396436748361E-03 OK ( 1.07 sec) water_charge_array.inp -0.396436748361E-03 OK ( 1.18 sec) water_charge_no_array_ewald.inp -0.396497432807E-03 OK ( 0.95 sec) water_charge_array_ewald.inp -0.396497432807E-03 OK ( 0.89 sec) water_charge_no_array_pme.inp -0.396436685102E-03 OK ( 1.44 sec) water_charge_array_pme.inp -0.396436685102E-03 OK ( 1.25 sec) argon_atprop.inp -0.211229963864E+00 OK ( 1.10 sec) water_atprop_spme.inp 0.374760458659E-02 OK ( 1.52 sec) water_atprop_pme.inp 0.375555760821E-02 OK ( 3.96 sec) water_atprop_ewald.inp 0.375664704477E-02 OK ( 0.78 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-09-19_22-06-12/tests/Fist/regtest-1-4 (111 of 253) done in 60.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-09-19_22-06-12/tests/QS/regtest-double-hybrid-2 (130 of 253) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-09-19_22-06-12/tests/QS/regtest-ot-2 N3-1.inp -29.59821176167792 OK ( 0.46 sec) N3-2.inp -29.65932125325174 OK ( 1.91 sec) N3-3.inp -29.49104040726907 OK ( 2.24 sec) N3-4.inp -29.21393266857194 OK ( 2.19 sec) N3-5.inp -29.50636857423259 OK ( 3.75 sec) N3-6.inp -29.47155900808469 OK ( 2.33 sec) N3-7.inp -29.34245996467940 OK ( 2.68 sec) N3-8.inp -27.49588880546897 OK ( 1.73 sec) N3-9.inp -29.51855220922090 OK ( 1.90 sec) N3-10.inp -29.76885496566102 OK ( 1.08 sec) H2O-sic-ad-1.inp -16.09479367271415 OK ( 0.70 sec) H2O-sic-ad-2.inp -16.19211475613392 OK ( 0.97 sec) H-1.inp -0.48747822927140 OK ( 0.33 sec) H-2.inp -0.48747588716604 OK ( 0.29 sec) H2O-1.inp -15.42239209735921 OK ( 0.25 sec) H2O.inp -17.16150637179451 OK ( 1.20 sec) H2O-dist-1.inp -34.28553811389432 OK ( 0.69 sec) H2O-dist-2.inp -34.28553811389432 OK ( 0.63 sec) H2O-dist-3.inp -34.28553811389432 OK ( 0.63 sec) H2O-dist-4.inp -34.28553811389432 OK ( 0.70 sec) H2O-dist-8.inp -33.47012389901160 OK ( 0.24 sec) H2_trip.inp -0.71619563505473 OK ( 0.67 sec) C-sic-1.inp -5.25260234791279 OK ( 1.63 sec) C-sic-2.inp -5.28420620593518 OK ( 0.86 sec) C_ot.inp -5.33746454516257 OK ( 0.46 sec) C_fermi.inp -5.34109284627947 OK ( 0.36 sec) Al_fermi.inp -8.17296838739046 OK ( 3.09 sec) H2O-plan-2.inp - OK ( 2.00 sec) H2O-plan-3.inp - OK ( 20.91 sec) H2O-broy.inp -15.92280592863547 OK ( 0.55 sec) H2O-dist-17.inp -33.47012389901160 OK ( 0.24 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-09-19_22-06-12/tests/QS/regtest-ot-2 (109 of 253) done in 67.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-09-19_22-06-12/tests/SE/regtest (131 of 253) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-09-19_22-06-12/tests/Fist/regtest-5 JAC.inp -0.123353543684E+03 OK ( 20.13 sec) JAC_us.inp -0.123302841454E+03 OK ( 19.34 sec) JAC_gen.inp -0.125331681881E+03 OK ( 19.05 sec) arginine.inp 0.109450724370E+00 OK ( 0.30 sec) arginine0.inp 0.115267385339E+00 OK ( 0.19 sec) arginine_crossC.inp 0.115267385339E+00 OK ( 0.21 sec) water_reord.inp 0.183700943310E-02 OK ( 1.08 sec) phenobenz.inp 0.218738848257E+00 OK ( 0.32 sec) liquid.inp -0.857747949868E+02 OK ( 1.74 sec) wat125.inp -0.201482786158E+01 OK ( 0.57 sec) wat125_Tanneal.inp 125.767 OK ( 0.56 sec) wat125_Tanneal_restart.inp 443.013 OK ( 0.59 sec) argon_GENPOT.inp -0.211229954170E+00 OK ( 0.82 sec) H2O-1-GENPOT.inp -0.170754712778E-03 OK ( 0.10 sec) H2O-1-GENPOT-2.inp -0.170754712778E-03 OK ( 0.09 sec) argon_GENPOT_fcc-ql.inp 0.737253314905E+00 OK ( 0.31 sec) H2OFe-5_75.inp -0.464085736111E+01 OK ( 1.20 sec) acn-2.inp - OK ( 0.76 sec) H2OFe-5_75-2.inp - OK ( 0.61 sec) I3.inp 0.130398739829E+02 OK ( 0.23 sec) water_tip4p.inp -0.111390529409E-01 OK ( 1.42 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-09-19_22-06-12/tests/Fist/regtest-5 (107 of 253) done in 77.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-09-19_22-06-12/tests/QS/regtest-dm-ls-scf-1 (132 of 253) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-09-19_22-06-12/tests/QS/regtest-double-hybrid-2 H2O_B2GPPLYP.inp -76.279036985508299 OK ( 5.63 sec) H2O_DSD-BLYP.inp -76.311305833142683 OK ( 5.41 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-09-19_22-06-12/tests/QS/regtest-double-hybrid-2 (130 of 253) done in 13.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-09-19_22-06-12/tests/QS/regtest-admm-dm (133 of 253) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-09-19_22-06-12/tests/SE/regtest-3-2 H2_check.inp -0.037115662799135 OK ( 0.05 sec) O2.inp -23.350344185743428 OK ( 2.24 sec) H2O-3.inp -23.374149178307960 OK ( 7.42 sec) N3-rp_colvar.inp -270.215634431173044 OK ( 9.36 sec) Periclase.inp -44.998481897024021 OK ( 2.68 sec) Periclase_2.inp -42.823082275746856 OK ( 5.52 sec) H2O-MNDO-KDSOd.inp -351.37908064005404 OK ( 2.38 sec) LM-KSDO.inp -5270.28169316243839 OK ( 4.88 sec) LM-KSDO-D.inp -5270.37710158076243 OK ( 7.42 sec) SiO2.inp -2190.75485779413702 OK ( 9.63 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-09-19_22-06-12/tests/SE/regtest-3-2 (118 of 253) done in 55.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-09-19_22-06-12/tests/QS/regtest-md-extrap (134 of 253) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-09-19_22-06-12/tests/QS/regtest-nmr-4 he-gapw-1.inp 0.100307E+03 OK ( 0.80 sec) h2o-gapw-1.inp 0.458213E+03 OK ( 2.63 sec) ch4-gapw-1.inp 0.332896E+03 OK ( 2.99 sec) o2-gapw-uks-1.inp 0.754417E+03 OK ( 6.71 sec) he-gapw-no-soft-1.inp 0.807283E-06 OK ( 0.68 sec) c2h2_list-1.inp 0.287924E+03 OK ( 4.17 sec) no_list-1.inp 0.105739E+04 OK ( 4.52 sec) h2o-no2-selected-states-1.inp 0.459281E+03 OK ( 5.06 sec) h2o-no2-selected-states-2.inp 0.312521E+03 OK ( 6.93 sec) w2_3-selected-states-1.inp 0.364094E+03 OK ( 3.56 sec) w2_3-selected-states-2.inp 0.169809E+04 OK ( 2.10 sec) ch4-gapw-restart-1.inp 0.332896E+03 OK ( 2.70 sec) o2-gapw-uks-restart-1.inp 0.754427E+03 OK ( 7.03 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-09-19_22-06-12/tests/QS/regtest-nmr-4 (121 of 253) done in 55.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-09-19_22-06-12/tests/QS/regtest-double-hybrid-3 (135 of 253) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-09-19_22-06-12/tests/QS/regtest-gpw-7 si8_pmix_otdiag.inp -30.94979216400329 OK ( 5.16 sec) si8_broy_kry.inp -31.06534449760149 OK ( 8.20 sec) si8_broy_kry_r.inp -31.06537126808186 OK ( 15.63 sec) H2O-meta-mindisp.inp -0.171442928645E+02 OK ( 4.20 sec) H2O-meta-mindisp2.inp -0.171500041401E+02 OK ( 4.72 sec) si8_broy_lsd.inp -31.14863007679916 OK ( 9.61 sec) md-01.inp -0.116386167908E+01 OK ( 5.73 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-09-19_22-06-12/tests/QS/regtest-gpw-7 (122 of 253) done in 56.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-09-19_22-06-12/tests/QS/regtest-ps-implicit-2-3 (136 of 253) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-09-19_22-06-12/tests/MC/regtest MC_QS.inp -51.34794469 OK ( 2.76 sec) MC_QS_restart.inp -51.34909000 OK ( 3.32 sec) GEMC_NpT_box1.inp 0.49826574 OK ( 2.11 sec) GEMC_NVT_box1.inp 0.49803069 OK ( 1.97 sec) GEMC_swap_box1.inp 0.55872200 OK ( 3.67 sec) canonical.inp 0.55333815 OK ( 0.18 sec) canonical_bias.inp 0.38566238 OK ( 0.41 sec) virial.inp -.723498E+03 OK ( 0.51 sec) hmc.inp -2.49775342 OK ( 18.37 sec) MC_QS_cluster.inp -123.50714373284485 OK ( 36.09 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-09-19_22-06-12/tests/MC/regtest (117 of 253) done in 73.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-09-19_22-06-12/tests/QS/regtest-gpw-2-2 (137 of 253) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-09-19_22-06-12/tests/QS/regtest-bs cu2cl6_m1_std.inp -183.77482833870201 OK ( 13.33 sec) cu2cl6_m3_std.inp -169.43148332769837 OK ( 12.66 sec) cu2cl6_m1_clp6cud9.inp -183.98920658859316 OK ( 13.05 sec) cu2cl6_m3_clp6cud9.inp -183.76051965969012 OK ( 13.42 sec) o2.inp -31.67129696552489 OK ( 11.56 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-09-19_22-06-12/tests/QS/regtest-bs (119 of 253) done in 67.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-09-19_22-06-12/tests/QS/regtest-epr-1 (138 of 253) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-09-19_22-06-12/tests/QS/regtest-dft-filtermat Si_bulk8.inp -31.297821641275203 OK ( 12.97 sec) Si_bulk8-2.inp -31.297821641266466 OK ( 12.38 sec) Si_bulk8-3.inp -31.297821641245374 OK ( 12.41 sec) Si_bulk8-4.inp -31.297821641304349 OK ( 12.90 sec) Si_bulk8-5.inp -31.297821641018633 OK ( 13.43 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-09-19_22-06-12/tests/QS/regtest-dft-filtermat (120 of 253) done in 67.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-09-19_22-06-12/tests/Fist/regtest-4 (139 of 253) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-09-19_22-06-12/tests/SE/regtest-2-1 H2O-MNDO.inp -351.41062851273375 OK ( 0.03 sec) c2h4.inp -311.78373390456744 OK ( 0.08 sec) ch2o.inp -475.58698781898636 OK ( 0.08 sec) ch4.inp -180.05471494670982 OK ( 0.04 sec) ch4-restart.inp -180.05471494670991 OK ( 0.03 sec) h2o.inp -348.56201315272011 OK ( 0.19 sec) h2o_lsd.inp -348.56201315083575 OK ( 0.39 sec) h2op.inp -325.35457974557704 OK ( 0.08 sec) hcn.inp -346.49686119222838 OK ( 0.06 sec) hf.inp -499.98506659307861 OK ( 0.15 sec) nh4.inp -256.98965446201584 OK ( 0.13 sec) st.inp -2068.33296097919765 OK ( 0.98 sec) ch4-ot.inp -180.05385433112997 OK ( 0.23 sec) h2o_lsd-ot.inp -348.56201309940360 OK ( 4.41 sec) O-ROKS.inp -316.09951999999998 OK ( 0.03 sec) O2-ROKS.inp -641.56947944509795 OK ( 0.46 sec) NO2-ROKS.inp -746.41195758854087 OK ( 0.30 sec) hf_z.inp -499.28113628477752 OK ( 0.34 sec) h2o_meta.inp -0.127588615393E+02 OK ( 2.40 sec) H2O-PDDG.inp -327.87747718063753 OK ( 0.06 sec) b2h6_pm6.inp -191.26932146375464 OK ( 0.20 sec) ch2o_pm6.inp -440.23051289700760 OK ( 0.20 sec) hcn_pm6.inp -314.52868313880816 OK ( 0.19 sec) md.inp -233.396761017508425 OK ( 3.15 sec) O2-ROKS-PM6.inp -580.14588779285600 OK ( 0.38 sec) hcl.inp -279.22122951626676 OK ( 3.01 sec) hcl_ot.inp -279.22471953344194 OK ( 9.71 sec) hcl_z.inp -279.21403016786434 OK ( 3.17 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-09-19_22-06-12/tests/SE/regtest-2-1 (126 of 253) done in 40.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-09-19_22-06-12/tests/Fist/regtest-3 (140 of 253) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-09-19_22-06-12/tests/Fist/regtest-pol H2O-dimer-dangchang.inp -0.707149464407E-02 OK ( 0.10 sec) H2OandI-dangchang.inp -0.264972264737E+01 OK ( 18.10 sec) deca_cg.inp -0.710872118265616 OK ( 0.50 sec) deca_sc.inp -0.252779471272460 OK ( 0.71 sec) ethanol_cg.inp -0.092377428773621 OK ( 0.06 sec) ethanol_sc.inp -0.092377428770884 OK ( 0.09 sec) nacl_cg.inp -160.303854183949881 OK ( 2.67 sec) nacl_sc.inp -160.303854183861347 OK ( 4.61 sec) quartz_cg.inp 0.110910625643E+02 OK ( 15.20 sec) quartz_sc.inp 0.110910625668E+02 OK ( 14.88 sec) flibe.inp -0.117512040363E+01 OK ( 0.18 sec) fli_small1.inp 1.310083443876858 OK ( 0.07 sec) fli_small2.inp -0.280532103030175 OK ( 0.04 sec) fli_small3.inp -0.204261021617205 OK ( 0.04 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-09-19_22-06-12/tests/Fist/regtest-pol (123 of 253) done in 63.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-09-19_22-06-12/tests/QS/regtest-hybrid-3 (141 of 253) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-09-19_22-06-12/tests/QS/regtest-sparsity Ar-ref-1.inp -41.93881704587668 OK ( 1.05 sec) Ar-ref-2.inp -42.09263109461523 OK ( 1.30 sec) Ar-ref-3.inp -42.11488990470018 OK ( 8.81 sec) Ar-ref-4.inp -42.28547136845756 OK ( 11.64 sec) Ar-ref-5.inp -42.11488990470019 OK ( 4.04 sec) Ar-ref-6.inp -42.28547136845756 OK ( 5.03 sec) Ar-ref-7.inp -42.28547136845755 OK ( 4.62 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-09-19_22-06-12/tests/QS/regtest-sparsity (128 of 253) done in 40.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-09-19_22-06-12/tests/Fist/regtest-excl-R (142 of 253) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-09-19_22-06-12/tests/Fist/regtest-6 NaCl_fe.inp 0.127003379061E+01 OK ( 1.43 sec) water_3_ddist.inp 0.124331490580E-01 OK ( 1.05 sec) JAC_distr.inp -0.123353543684E+03 OK ( 21.41 sec) H2O-32_PME_distr.inp -0.611544181350E+00 OK ( 0.42 sec) cf_genpot.inp -0.437747928494E+00 OK ( 0.13 sec) Si_tersoff_rcut.inp -0.441068723056E+01 OK ( 1.43 sec) Si_tersoff.inp -0.441068723056E+01 OK ( 0.52 sec) Si_tersoff_2.inp -0.168775130786E+01 OK ( 3.31 sec) Si_tersoff_3.inp -0.759727944846E+01 OK ( 0.75 sec) C_tersoff.inp -0.971545611681E+02 OK ( 0.20 sec) SiH_tersoff.inp -0.343343965527E+01 OK ( 0.16 sec) ethene_colv1_g.inp 0.646562668092E-02 OK ( 0.65 sec) ethene_colv2_g.inp 0.176743868470E-01 OK ( 0.55 sec) nh3-meta-1_g.inp 0.110355972496E+00 OK ( 0.63 sec) water_3_ddist_g.inp 0.124331490580E-01 OK ( 1.09 sec) water_3_dist_g.inp -0.146090953012E-03 OK ( 1.15 sec) water_3_dist_centers.inp 0.123695356882E-03 OK ( 1.30 sec) water_3_dist_centers2.inp 0.111776817045E-02 OK ( 1.25 sec) water_3_dist_centers3.inp 0.396688628991E-02 OK ( 1.16 sec) cubane_15.inp 0.1143720633 OK ( 0.65 sec) cubane_0.inp 0.1143720633 OK ( 0.61 sec) cf_genpot_debug.inp - OK ( 0.22 sec) uo2_buckmorse_nve.inp -0.507683890563E+02 OK ( 1.96 sec) water_3_dist_xyz.inp 0.367836190353E-03 OK ( 1.17 sec) argon_ext.inp 0.184419373617E-01 OK ( 0.61 sec) extern_pot-test-01.inp -0.237349831229E+01 OK ( 0.09 sec) extern_pot-test-02.inp -0.237349831229E+01 OK ( 0.20 sec) extern_pot-test-03.inp -0.237349831229E+01 OK ( 0.11 sec) siepmann_sprik_top.inp -0.138487875314E-01 OK ( 0.49 sec) siepmann_sprik_fcc.inp -0.561022623398E-02 OK ( 0.43 sec) siepmann_sprik_OH.inp -0.757395723666E-01 OK ( 0.45 sec) siepmann_sprik_H3O.inp -0.559829150856E-01 OK ( 0.46 sec) siepmann_sprik_O.inp -0.576203680700E-01 OK ( 0.51 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-09-19_22-06-12/tests/Fist/regtest-6 (124 of 253) done in 60.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-09-19_22-06-12/tests/QMMM/QS/regtest-3 (143 of 253) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-09-19_22-06-12/tests/QS/regtest-double-hybrid-3 H2O_B2PLYP_D3.inp -76.294950523320097 OK ( 5.60 sec) CH3_B2PLYP_allelec.inp -39.834792818664035 OK ( 12.60 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-09-19_22-06-12/tests/QS/regtest-double-hybrid-3 (135 of 253) done in 20.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-09-19_22-06-12/tests/Fist/regtest-excl-G (144 of 253) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-09-19_22-06-12/tests/QS/regtest-ps-implicit-1-2 Ar_mixed_periodic_planar.inp -21.07466877797674 OK ( 7.27 sec) Ar_mixed_periodic_cuboidal.inp -21.07467013672590 OK ( 7.86 sec) Ar_mixed_periodic_cylindrical.inp -21.07466822209139 OK ( 10.07 sec) Ar_mixed_periodic_cylindrical_yaa_zaa.inp -21.07438626230161 OK ( 1.91 sec) Ar_neumann.inp -21.07453252008636 OK ( 21.77 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-09-19_22-06-12/tests/QS/regtest-ps-implicit-1-2 (125 of 253) done in 51.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-09-19_22-06-12/tests/ATOM/regtest-2 (145 of 253) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-09-19_22-06-12/tests/QS/regtest-admm-2 CH3-BP-CAUCHY_SUBSPACE.inp -7.36936246287977 OK ( 6.93 sec) CH3-BP-CAUCHY_SUBSPACE_OT_OFF.inp -7.40082080371466 OK ( 7.74 sec) CH3-BP-CAUCHY.inp -7.36936246287977 OK ( 7.33 sec) CH3-BP-CAUCHY_OT_OFF.inp -7.40082080371465 OK ( 8.37 sec) CH4-BP-MO_DIAG.inp -8.07859057522822 OK ( 4.52 sec) CH4-BP-MO_NO_DIAG.inp -8.07859057522822 OK ( 4.60 sec) CH4-BP-NONE.inp -8.07630758920516 OK ( 4.40 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-09-19_22-06-12/tests/QS/regtest-admm-2 (129 of 253) done in 47.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-09-19_22-06-12/tests/QS/regtest-lrigpw (146 of 253) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-09-19_22-06-12/tests/SE/regtest H2O-MNDO.inp -351.41062851273375 OK ( 0.08 sec) c2h4.inp -311.78373390456744 OK ( 0.08 sec) ch2o.inp -475.58698781898772 OK ( 0.12 sec) ch4.inp -180.05471494670982 OK ( 0.05 sec) ch4-restart.inp -180.05471494670991 OK ( 0.03 sec) h2o.inp -348.56201315272017 OK ( 0.31 sec) h2o_lsd.inp -348.56201315083570 OK ( 0.32 sec) h2op.inp -325.35457974557704 OK ( 0.16 sec) hcn.inp -346.49686119222838 OK ( 0.06 sec) hf.inp -499.98506659307873 OK ( 0.32 sec) nh4.inp -256.98965446201623 OK ( 0.16 sec) st.inp -2068.33296099743575 OK ( 0.74 sec) ch4-ot.inp -180.05385433112997 OK ( 0.28 sec) h2o_lsd-ot.inp -348.56201309940343 OK ( 5.41 sec) O-ROKS.inp -316.09951999999998 OK ( 0.03 sec) O2-ROKS.inp -641.56947944509727 OK ( 0.40 sec) NO2-ROKS.inp -746.41195754911394 OK ( 0.33 sec) c2h4_rm1.inp -306.76506723638983 OK ( 0.09 sec) h2op_2.inp -329.25843415610370 OK ( 0.78 sec) h2po4.inp -2630.34613336614620 OK ( 3.71 sec) geom.inp -5484.98115383718232 OK ( 5.54 sec) b2h6_pm6.inp -191.26932146375555 OK ( 0.24 sec) ch2o_pm6.inp -440.23051289700521 OK ( 0.16 sec) hcn_pm6.inp -314.52868313880845 OK ( 0.17 sec) H2O-MNDOD.inp -351.41062850631886 OK ( 0.30 sec) hcl.inp -277.98253318495529 OK ( 0.08 sec) brcl.inp -421.70439235613480 OK ( 0.08 sec) sih_x.inp -96.26092844300446 OK ( 0.07 sec) sih_y.inp -96.26092844300443 OK ( 0.07 sec) tio.inp -349.24954119989434 OK ( 0.08 sec) tio_noheader.inp -349.24954119989434 OK ( 0.10 sec) H2O-MNDO-si.inp -351.41062850810084 OK ( 0.06 sec) H2O-MNDO-si-nc.inp -351.41062851273375 OK ( 0.06 sec) h2o_gks.inp -312.50238362395930 OK ( 0.04 sec) h2o_gks_p.inp -312.50255232278926 OK ( 1.18 sec) h2o_gks_e.inp -312.28506268668997 OK ( 0.83 sec) ice-ewald-mol.inp -2502.02061965270150 OK ( 0.54 sec) ice-ewald-nomol.inp -2502.02061965270150 OK ( 0.63 sec) ice-ewald-r_cut.inp -2502.01852258319332 OK ( 0.56 sec) dimer_atprop.inp -697.08211512095068 OK ( 0.98 sec) h2o_vib.inp 1922.908930 OK ( 3.67 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-09-19_22-06-12/tests/SE/regtest (131 of 253) done in 42.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-09-19_22-06-12/tests/QS/regtest-lrigpw-2 (147 of 253) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-09-19_22-06-12/tests/QS/regtest-md-extrap extrap-1.inp -34.29743922022293 OK ( 1.48 sec) extrap-2.inp -34.29743946996508 OK ( 1.53 sec) extrap-3.inp -34.29743946993003 OK ( 1.75 sec) extrap-4.inp -23.96820620700405 OK ( 1.84 sec) extrap-5.inp -34.29743946993004 OK ( 1.64 sec) extrap-6.inp -34.29743970376128 OK ( 1.64 sec) extrap-7.inp -24.76638357918923 OK ( 1.94 sec) extrap-8.inp -34.29743792263758 OK ( 1.24 sec) extrap-9.inp -34.29743942804540 OK ( 1.73 sec) extrap-10.inp -34.29743946993003 OK ( 1.49 sec) extrap-1-far.inp -34.03789069166096 OK ( 1.38 sec) extrap-2-far.inp -34.03789067208697 OK ( 1.39 sec) extrap-3-far.inp -34.03789067213844 OK ( 1.36 sec) extrap-4-far.inp -34.03789067210322 OK ( 1.23 sec) extrap-5-far.inp -34.03789067213852 OK ( 1.33 sec) extrap-6-far.inp -34.03789055570308 OK ( 1.30 sec) extrap-7-far.inp -34.03789064672518 OK ( 1.49 sec) extrap-8-far.inp -34.03789067213760 OK ( 1.16 sec) extrap-9-far.inp -34.03789088339521 OK ( 1.66 sec) extrap-10-far.inp -34.03789067213848 OK ( 1.28 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-09-19_22-06-12/tests/QS/regtest-md-extrap (134 of 253) done in 37.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-09-19_22-06-12/tests/QS/regtest-admm-3 (148 of 253) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-09-19_22-06-12/tests/QS/regtest-dm-ls-scf-1 H2-big-1.inp -27.808422055038395 OK ( 1.63 sec) H2-big-2.inp -27.808422055525526 OK ( 1.58 sec) H2-big-3.inp -27.808586398677399 OK ( 1.72 sec) H2-big-4.inp -27.808505168772381 OK ( 1.57 sec) H2-big-5.inp -18.233645147452165 OK ( 0.64 sec) H2-big-6.inp -18.233645147452165 OK ( 0.66 sec) H2-big-7.inp -27.808422055038395 OK ( 3.11 sec) H2-big-8.inp -27.808422055038395 OK ( 2.87 sec) H2-big-9.inp -27.808395635728736 OK ( 1.58 sec) H2-big-10.inp -27.861568803309702 OK ( 6.01 sec) H2-big-11.inp -27.861590550045250 OK ( 11.63 sec) H2-big-12.inp -27.808422055038395 OK ( 1.62 sec) H2O-32-se-ls-2.inp -91.844809918019422 OK ( 1.23 sec) H2-big-nimages.inp -27.808422055038392 OK ( 1.46 sec) H2O-32-dftb-ls-2.inp -32.574187281046832 OK ( 0.29 sec) H2O-32-dftb-ls-2-2.inp -32.566467816537354 OK ( 1.11 sec) H2O-32-dftb-ls-3.inp -65.156508566365318 OK ( 0.32 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-09-19_22-06-12/tests/QS/regtest-dm-ls-scf-1 (132 of 253) done in 46.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-09-19_22-06-12/tests/QS/regtest-gw-cubic (149 of 253) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-09-19_22-06-12/tests/QS/regtest-admm-dm CH3-BP-McWeeny.inp -7.36936245523581 OK ( 8.23 sec) CH3-BP-NONE_DM.inp -7.36784986947979 OK ( 7.91 sec) CH3-BP-NONE_DM_OT_OFF.inp -7.39804787149081 OK ( 8.26 sec) CH4-BP-NONE_DM.inp -8.07630758920536 OK ( 4.48 sec) CH4-BP-NONE_DM_OT_OFF.inp -8.07712135364826 OK ( 4.90 sec) 2H2O-BLOCKED-NONE_DM.inp -34.07703448825752 OK ( 4.19 sec) H2+-BLOCKED-NONE_DM.inp -0.45795647554872 OK ( 5.52 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-09-19_22-06-12/tests/QS/regtest-admm-dm (133 of 253) done in 47.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-09-19_22-06-12/tests/QS/regtest-double-hybrid-1 (150 of 253) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-09-19_22-06-12/tests/QS/regtest-ps-implicit-2-3 H2O_mixed_periodic_cuboidal.inp -17.23631232134863 OK ( 24.17 sec) H2O_mixed_periodic_cylindrical.inp -17.32193400042303 OK ( 13.19 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-09-19_22-06-12/tests/QS/regtest-ps-implicit-2-3 (136 of 253) done in 39.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-09-19_22-06-12/tests/QS/regtest-mp2-4 (151 of 253) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-09-19_22-06-12/tests/Fist/regtest-4 acn.inp -0.188181595734E+00 OK ( 1.20 sec) nh3-meta-1.inp 0.110355972496E+00 OK ( 0.77 sec) nh3-meta-ref.inp - OK ( 0.36 sec) nh3-meta-ref2.inp - OK ( 0.15 sec) nh3-meta-2.inp 0.103662033913E+00 OK ( 0.62 sec) ethene_colv0.inp 0.646389310857E-02 OK ( 0.68 sec) ethene_colv1.inp 0.646562668092E-02 OK ( 0.62 sec) ethene_colv1_npt.inp 0.171895688846E-02 OK ( 0.80 sec) ethene_colv2.inp 0.176743868470E-01 OK ( 0.62 sec) ethene_colv2_npt.inp 0.392783972534E-02 OK ( 0.69 sec) H2O-32_SPME_fp.inp -0.573500908078E+00 OK ( 1.04 sec) H2O-restraint.inp 0.160734238008E-02 OK ( 0.09 sec) ethene-restraint.inp 0.813931133124E-03 OK ( 0.22 sec) ethene-restraint2.inp 0.813931133125E-03 OK ( 0.22 sec) ethene-no-restraint.inp 0.800426170864E-03 OK ( 0.18 sec) ethene-ck-restraint.inp 0.800426170864E-03 OK ( 0.29 sec) H2O-restraint_3x3.inp 0.769155421055E-03 OK ( 0.09 sec) nh3-restraint4x6.inp 0.503664372190E-02 OK ( 0.23 sec) nh3-restraint-fixd.inp 0.276479131856E-02 OK ( 0.22 sec) loop.inp -0.110975214201E+01 OK ( 0.39 sec) pentadiene.inp 0.347129306924E-01 OK ( 0.14 sec) cyhex.inp 0.334467445119E-01 OK ( 0.12 sec) cycbut.inp 0.146699955633E+00 OK ( 0.20 sec) H2O-1.inp -0.170754712777E-03 OK ( 0.09 sec) H2O-2-mul0.inp -0.170754712777E-03 OK ( 0.09 sec) H2O-2-ovwr.inp -0.170754712777E-03 OK ( 0.08 sec) H2O-2-multi.inp -0.170754712777E-03 OK ( 0.09 sec) H2O-2-multi-pw.inp -0.170754712777E-03 OK ( 0.09 sec) h2o2_amber.inp 0.379102174525E-01 OK ( 0.09 sec) gly_amber.inp -0.734794690516E-02 OK ( 0.11 sec) mol_amber.inp -0.785339124023E-02 OK ( 0.08 sec) acn_respa.inp -0.161228239673E+00 OK ( 0.91 sec) nh3-restraint-fixd-2.inp 0.0010863072 OK ( 0.17 sec) nh3_wat-restraint-fixd-3.inp -0.0061030813 OK ( 0.42 sec) nh3_wat-restraint-fixd-4.inp -0.0061030820 OK ( 0.20 sec) nh3_bfgs.inp -0.0000637288 OK ( 0.18 sec) nh3_bfgs_r.inp -0.0000637306 OK ( 0.20 sec) ethene_colv1_growth.inp 0.124972876295E-01 OK ( 0.67 sec) ethene_colv1_growth_lim.inp 0.877162065278E-02 OK ( 0.66 sec) H2O-restraint_2.inp 0.200251478411E-03 OK ( 0.14 sec) H2O-restraint_2r.inp 0.232271778520E-03 OK ( 0.14 sec) nh3-meta-walks_1.inp 0.709668226001E-03 OK ( 0.62 sec) nh3-meta-walks_2.inp 0.116427166940E-01 OK ( 0.72 sec) nh3-meta-walks_1r.inp 0.955868401521E-02 OK ( 0.78 sec) nh3-meta-walks_2r.inp 0.146633526491E-01 OK ( 0.62 sec) H2O-meta-combine.inp 0.103117811762E-02 OK ( 0.15 sec) lewis.inp -25.423499443424987 OK ( 0.68 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-09-19_22-06-12/tests/Fist/regtest-4 (139 of 253) done in 32.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-09-19_22-06-12/tests/QS/regtest-sym-3 (152 of 253) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-09-19_22-06-12/tests/Fist/regtest-excl-R ethanol_both_rcut10.0_e1-1_v1-1___R.inp -0.067825285296427 OK ( 0.17 sec) ethanol_both_rcut10.0_e1-1_v1-1_R_R.inp -0.051399456590101 OK ( 0.17 sec) ethanol_both_rcut10.0_e1-1_v1-1_RSR.inp -0.041787424987134 OK ( 0.15 sec) ethanol_both_rcut10.0_e1-1_v1-1__SR.inp -0.058213303930123 OK ( 0.21 sec) ethanol_both_rcut10.0_e1-1_v1-2___R.inp -0.052519373486897 OK ( 0.18 sec) ethanol_both_rcut10.0_e1-1_v1-2_R_R.inp -0.036093544780570 OK ( 0.16 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 ( 0.17 sec) ethanol_both_rcut10.0_e1-1_v1-3_R_R.inp -0.033444893689524 OK ( 0.22 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 ( 0.17 sec) ethanol_both_rcut10.0_e1-1_v1-4___R.inp -0.049784586698598 OK ( 0.16 sec) ethanol_both_rcut10.0_e1-1_v1-4_R_R.inp -0.033358757992271 OK ( 0.19 sec) ethanol_both_rcut10.0_e1-1_v1-4_RSR.inp -0.023754819592293 OK ( 0.16 sec) ethanol_both_rcut10.0_e1-1_v1-4__SR.inp -0.040180698535282 OK ( 0.19 sec) ethanol_both_rcut10.0_e1-2_v1-1___R.inp -0.039767406255664 OK ( 0.17 sec) ethanol_both_rcut10.0_e1-2_v1-1_R_R.inp -0.035534664456785 OK ( 0.17 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 ( 0.17 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 ( 0.21 sec) ethanol_both_rcut10.0_e1-2_v1-2_RSR.inp -0.012738045392889 OK ( 0.17 sec) ethanol_both_rcut10.0_e1-2_v1-2__SR.inp -0.016970837338492 OK ( 0.15 sec) ethanol_both_rcut10.0_e1-2_v1-3___R.inp -0.021812843355088 OK ( 0.16 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 ( 0.16 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 ( 0.15 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 ( 0.17 sec) ethanol_both_rcut10.0_e1-2_v1-4__SR.inp -0.014239528328878 OK ( 0.16 sec) ethanol_both_rcut10.0_e1-3_v1-1___R.inp -0.025238485847246 OK ( 0.15 sec) ethanol_both_rcut10.0_e1-3_v1-1_R_R.inp -0.023779619348268 OK ( 0.14 sec) ethanol_both_rcut10.0_e1-3_v1-1_RSR.inp -0.019459360010946 OK ( 0.18 sec) ethanol_both_rcut10.0_e1-3_v1-1__SR.inp -0.020918276566842 OK ( 0.16 sec) ethanol_both_rcut10.0_e1-3_v1-2___R.inp -0.009932574037716 OK ( 0.14 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 ( 0.16 sec) ethanol_both_rcut10.0_e1-3_v1-2__SR.inp -0.005616980181613 OK ( 0.19 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 ( 0.14 sec) ethanol_both_rcut10.0_e1-3_v1-3_RSR.inp -0.001512744797799 OK ( 0.20 sec) ethanol_both_rcut10.0_e1-3_v1-3__SR.inp -0.002971661353694 OK ( 0.15 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 ( 0.17 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 ( 0.14 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 ( 0.16 sec) ethanol_both_rcut10.0_e1-4_v1-2_RSR.inp -0.000762503567198 OK ( 0.15 sec) ethanol_both_rcut10.0_e1-4_v1-2__SR.inp -0.000755845915150 OK ( 0.17 sec) ethanol_both_rcut10.0_e1-4_v1-3___R.inp 0.000223097362743 OK ( 0.16 sec) ethanol_both_rcut10.0_e1-4_v1-3_R_R.inp 0.000216389653415 OK ( 0.15 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 ( 0.14 sec) ethanol_both_rcut10.0_e1-4_v1-4___R.inp 0.000309233059997 OK ( 0.17 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 ( 0.14 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-09-19_22-06-12/tests/Fist/regtest-excl-R (142 of 253) done in 30.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-09-19_22-06-12/tests/QS/regtest-gpw-6-4 (153 of 253) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-09-19_22-06-12/tests/QS/regtest-dft-vdw-corr-2 dftd3_t4.inp -0.02290735609940 OK ( 2.40 sec) dftd3_t5.inp -0.00012095226817 OK ( 1.86 sec) dftd3_t6.inp -84.2986351038 OK ( 4.02 sec) dftd3_t7.inp -84.2986244998 OK ( 4.26 sec) dftd3_t8.inp -0.00115782786021 OK ( 6.22 sec) dftd3_t9.inp -0.00115772641844 OK ( 2.36 sec) dftd3_t10.inp -0.00117296325816 OK ( 2.30 sec) dftd3_t11.inp -84.2986400085 OK ( 4.65 sec) dftd3_t12.inp -0.00117296325816 OK ( 2.50 sec) dftd3_t13.inp -0.00045037056834 OK ( 0.76 sec) dftd3_t14.inp -0.00022349123009 OK ( 0.62 sec) dftd3_t15.inp -0.00022349123009 OK ( 0.82 sec) argon-vdW-DF1.inp -85.04054534692182 OK ( 1.57 sec) argon-vdW-DF2.inp -85.20254545254929 OK ( 1.50 sec) argon-vdW-DF-cx.inp -84.54205188165827 OK ( 1.52 sec) argon-vdW-DF1-C09.inp -84.50117957603337 OK ( 1.49 sec) argon-vdW-DF-optB88.inp -84.83650261177438 OK ( 2.67 sec) argon-vdW-DF-optPBE.inp -84.83934531955914 OK ( 2.59 sec) argon-vdW-DF2-b86r.inp -84.62927314675945 OK ( 1.51 sec) argon-vdW-DF-cx0p.inp -42.30331559084075 OK ( 20.15 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-09-19_22-06-12/tests/QS/regtest-dft-vdw-corr-2 (127 of 253) done in 73.00 sec >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-09-19_22-06-12/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 ( 0.17 sec) ethanol_both_rcut10.0_e1-1_v1-1_RSG.inp -0.041088956064663 OK ( 0.16 sec) ethanol_both_rcut10.0_e1-1_v1-1__SG.inp -0.057521492659697 OK ( 0.17 sec) ethanol_both_rcut10.0_e1-1_v1-2___G.inp -0.048573877255555 OK ( 0.17 sec) ethanol_both_rcut10.0_e1-1_v1-2_R_G.inp -0.032141340839903 OK ( 0.16 sec) ethanol_both_rcut10.0_e1-1_v1-2_RSG.inp -0.025787659679435 OK ( 0.15 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 ( 0.16 sec) ethanol_both_rcut10.0_e1-1_v1-3_R_G.inp -0.029492689748857 OK ( 0.14 sec) ethanol_both_rcut10.0_e1-1_v1-3_RSG.inp -0.023142340851516 OK ( 0.16 sec) ethanol_both_rcut10.0_e1-1_v1-3__SG.inp -0.039574877446549 OK ( 0.15 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 ( 0.15 sec) ethanol_both_rcut10.0_e1-1_v1-4_RSG.inp -0.023056350669822 OK ( 0.14 sec) ethanol_both_rcut10.0_e1-1_v1-4__SG.inp -0.039488887264855 OK ( 0.19 sec) ethanol_both_rcut10.0_e1-2_v1-1___G.inp -0.035821910024322 OK ( 0.16 sec) ethanol_both_rcut10.0_e1-2_v1-1_R_G.inp -0.031582460516117 OK ( 0.16 sec) ethanol_both_rcut10.0_e1-2_v1-1_RSG.inp -0.027340872855647 OK ( 0.16 sec) ethanol_both_rcut10.0_e1-2_v1-1__SG.inp -0.031580322453294 OK ( 0.16 sec) ethanol_both_rcut10.0_e1-2_v1-2___G.inp -0.020515998214792 OK ( 0.15 sec) ethanol_both_rcut10.0_e1-2_v1-2_R_G.inp -0.016276548706587 OK ( 0.15 sec) ethanol_both_rcut10.0_e1-2_v1-2_RSG.inp -0.012039576470418 OK ( 0.13 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 ( 0.14 sec) ethanol_both_rcut10.0_e1-2_v1-3_R_G.inp -0.013627897615541 OK ( 0.16 sec) ethanol_both_rcut10.0_e1-2_v1-3_RSG.inp -0.009394257642499 OK ( 0.16 sec) ethanol_both_rcut10.0_e1-2_v1-3__SG.inp -0.013633707240146 OK ( 0.18 sec) ethanol_both_rcut10.0_e1-2_v1-4___G.inp -0.017781211426492 OK ( 0.18 sec) ethanol_both_rcut10.0_e1-2_v1-4_R_G.inp -0.013541761918287 OK ( 0.15 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 ( 0.17 sec) ethanol_both_rcut10.0_e1-3_v1-1___G.inp -0.021292989615903 OK ( 0.17 sec) ethanol_both_rcut10.0_e1-3_v1-1_R_G.inp -0.019827415407600 OK ( 0.17 sec) ethanol_both_rcut10.0_e1-3_v1-1_RSG.inp -0.018760891088475 OK ( 0.15 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 ( 0.15 sec) ethanol_both_rcut10.0_e1-3_v1-2_R_G.inp -0.004521503598070 OK ( 0.20 sec) ethanol_both_rcut10.0_e1-3_v1-2_RSG.inp -0.003459594703247 OK ( 0.17 sec) ethanol_both_rcut10.0_e1-3_v1-2__SG.inp -0.004925168911187 OK ( 0.17 sec) ethanol_both_rcut10.0_e1-3_v1-3___G.inp -0.003338426715327 OK ( 0.19 sec) ethanol_both_rcut10.0_e1-3_v1-3_R_G.inp -0.001872852507024 OK ( 0.16 sec) ethanol_both_rcut10.0_e1-3_v1-3_RSG.inp -0.000814275875328 OK ( 0.16 sec) ethanol_both_rcut10.0_e1-3_v1-3__SG.inp -0.002279850083268 OK ( 0.16 sec) ethanol_both_rcut10.0_e1-3_v1-4___G.inp -0.003252291018073 OK ( 0.14 sec) ethanol_both_rcut10.0_e1-3_v1-4_R_G.inp -0.001786716809771 OK ( 0.16 sec) ethanol_both_rcut10.0_e1-3_v1-4_RSG.inp -0.000728285693633 OK ( 0.23 sec) ethanol_both_rcut10.0_e1-3_v1-4__SG.inp -0.002193859901574 OK ( 0.16 sec) ethanol_both_rcut10.0_e1-4_v1-1___G.inp -0.013785969306490 OK ( 0.16 sec) ethanol_both_rcut10.0_e1-4_v1-1_R_G.inp -0.013785969306494 OK ( 0.15 sec) ethanol_both_rcut10.0_e1-4_v1-1_RSG.inp -0.015365331029956 OK ( 0.16 sec) ethanol_both_rcut10.0_e1-4_v1-1__SG.inp -0.015365331029952 OK ( 0.17 sec) ethanol_both_rcut10.0_e1-4_v1-2___G.inp 0.001519942503040 OK ( 0.17 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 ( 0.15 sec) ethanol_both_rcut10.0_e1-4_v1-2__SG.inp -0.000064034644724 OK ( 0.16 sec) ethanol_both_rcut10.0_e1-4_v1-3___G.inp 0.004168593594086 OK ( 0.16 sec) ethanol_both_rcut10.0_e1-4_v1-3_R_G.inp 0.004168593594083 OK ( 0.17 sec) ethanol_both_rcut10.0_e1-4_v1-3_RSG.inp 0.002581284183192 OK ( 0.16 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 ( 0.16 sec) ethanol_both_rcut10.0_e1-4_v1-4_RSG.inp 0.002667274364886 OK ( 0.15 sec) ethanol_both_rcut10.0_e1-4_v1-4__SG.inp 0.002667274364889 OK ( 0.14 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-09-19_22-06-12/tests/Fist/regtest-excl-G (144 of 253) done in 29.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-09-19_22-06-12/tests/LIBTEST (154 of 253) Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-09-19_22-06-12/tests/Fist/regtest-5-vib (155 of 253) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-09-19_22-06-12/tests/Fist/regtest-3 silicon_cluster.inp -14.0002460043 OK ( 0.21 sec) silicon_cluster_2.inp -0.141634971034E+02 OK ( 0.39 sec) silicon_cluster_3.inp -14.5034022524 OK ( 0.19 sec) silicon_cluster_4.inp -14.5520435455 OK ( 0.60 sec) silicon_cluster_5.inp -14.5662767168 OK ( 0.27 sec) silicon_cluster_6.inp -0.145636857875E+02 OK ( 0.37 sec) al2o3.inp -0.281494799779E+03 OK ( 0.81 sec) al2o3-res.inp -0.281518554272E+03 OK ( 2.60 sec) nh3_4x6.inp -0.609069034682E+00 OK ( 0.40 sec) nh3_4x6_npt.inp -0.612567635316E+00 OK ( 0.39 sec) nh3_dist.inp -0.609068776607E+00 OK ( 0.44 sec) nh3_dist_npt.inp -0.612567549412E+00 OK ( 0.53 sec) cu_eam_0.inp 0.165412608009751 OK ( 0.25 sec) cu_eam_1.inp -0.409714991820E+01 OK ( 0.32 sec) cu_eam_2.inp -0.409677836585E+01 OK ( 0.26 sec) cu_eam_3.inp -0.089118611086518 OK ( 2.75 sec) NaCl.inp -0.754271873807E+02 OK ( 0.54 sec) NaCl-H2O.inp -0.848001875280E+01 OK ( 0.46 sec) water_2_TS.inp -0.0007023080 OK ( 2.80 sec) water_2_TS_CG.inp -0.0034700359 OK ( 6.49 sec) argon.inp -0.0001787063 OK ( 2.19 sec) 2d_pot.inp -0.3565450054 OK ( 0.04 sec) ace_ala_nme.inp -0.1185300854 OK ( 0.39 sec) ace_ala_nme-ambconn.inp -0.1185300850 OK ( 0.37 sec) ace_ala_nme-amber.inp -0.1090707150 OK ( 0.05 sec) agpt.inp -0.292077327941E+01 OK ( 0.76 sec) flibe_nopol.inp 0.112600280917E-01 OK ( 0.13 sec) fli_nopol_small1.inp 2.935980450547099 OK ( 0.03 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-2020-09-19_22-06-12/tests/Fist/regtest-3 (140 of 253) done in 35.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-09-19_22-06-12/tests/QS/regtest-hfx-stress (156 of 253) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-09-19_22-06-12/tests/QS/regtest-gpw-2-2 H2O-meta_kinds.inp -17.16166674842984 OK ( 4.62 sec) H2O-meta.inp -17.16168353866057 OK ( 4.26 sec) H2O-meta_res0.inp -17.16173774136890 OK ( 1.82 sec) H2O-meta_res1.inp -17.16200759021129 OK ( 1.13 sec) H2O-meta_res2.inp -17.16019189141384 OK ( 2.66 sec) H2O-meta_res3.inp -17.16211383662707 OK ( 2.30 sec) H2O-tpss.inp -34.47564039700901 OK ( 2.18 sec) H2O-tpss_new.inp -34.47564039700900 OK ( 2.17 sec) farming.inp - OK ( 4.53 sec) H2O-meta_coord.inp -0.171568202245E+02 OK ( 4.50 sec) H2O-meta_coord_1.inp -0.171612333222E+02 OK ( 2.32 sec) H2O-meta_coord_2.inp -0.171568200698E+02 OK ( 2.67 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-09-19_22-06-12/tests/QS/regtest-gpw-2-2 (137 of 253) done in 39.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-09-19_22-06-12/tests/QS/regtest-admm-1 (157 of 253) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-09-19_22-06-12/tests/QMMM/QS/regtest-3 C4H10-qmmm-gauss-0.inp -27.99541166137119 OK ( 1.03 sec) C4H10-qmmm-gauss-1.inp -27.99615935897755 OK ( 0.62 sec) C4H10-qmmm-gauss-2.inp -14.5644203760 OK ( 0.79 sec) C4H10-qmmm-gauss-3.inp -16.28646466174747 OK ( 1.35 sec) C4H10-qmmm-gauss-4.inp -14.20640099562855 OK ( 1.25 sec) C4H10-qmmm-gauss-5.inp -14.20640099562767 OK ( 1.31 sec) C4H10-qmmm-gauss-6.inp -14.20640099562818 OK ( 1.31 sec) C4H10-qmmm-gauss-7.inp -14.93841856837117 OK ( 1.29 sec) C4H10-qmmm-gauss-9.inp -14.5593809076 OK ( 0.68 sec) C4H10-qmmm-gauss-10.inp -58.7819435511 OK ( 0.83 sec) C4H10-qmmm-gauss-11.inp -69.4186451942 OK ( 1.85 sec) C11H24-qmmm-gauss-0.inp -27.4305594836 OK ( 1.85 sec) sio2-qmmm-gauss-1.inp -487.25602648637198 OK ( 1.80 sec) sio2-qmmm-gauss-2.inp -487.31898448591028 OK ( 1.73 sec) sio2-qmmm-gauss-3.inp -488.02714102072395 OK ( 1.17 sec) constr.inp -28.2314151411 OK ( 3.27 sec) C4H10-qmmm-gauss-12.inp -14.20640099562827 OK ( 1.29 sec) constr_hb_mm.inp -30.72831524249710 OK ( 2.44 sec) constr_hb_qm.inp -30.55019251858429 OK ( 2.51 sec) water_3_dist.inp -0.171314409828E+02 OK ( 1.04 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-09-19_22-06-12/tests/QMMM/QS/regtest-3 (143 of 253) done in 36.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-09-19_22-06-12/tests/QS/regtest-sym-4 (158 of 253) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-09-19_22-06-12/tests/QS/regtest-hybrid-3 CH3-hybrid-HSE06-lsd.inp -39.78495160223411 OK ( 6.64 sec) H2O-hybrid-b3lyp_shortcut.inp -76.37338940401847 OK ( 3.10 sec) H2O-hybrid-pbe0_shortcut.inp -76.31995335312659 OK ( 2.97 sec) Li-hybrid-rcam-b3lyp.inp -7.44607732702205 OK ( 7.57 sec) Ne-hybrid-rcam-b3lyp.inp -128.87260245542373 OK ( 2.30 sec) Li-hybrid-MCY3.inp -7.46323602712929 OK ( 10.72 sec) Ne-hybrid-MCY3.inp -128.86159937470651 OK ( 3.68 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-09-19_22-06-12/tests/QS/regtest-hybrid-3 (141 of 253) done in 40.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-09-19_22-06-12/tests/QS/regtest-sym-2 (159 of 253) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-09-19_22-06-12/tests/QS/regtest-epr-1 NO2-EPR-1.inp -0.133929E-02 OK ( 9.43 sec) NO2-EPR-2.inp -0.173885E-02 OK ( 10.34 sec) NO2-EPR-3.inp -0.140565E-02 OK ( 8.20 sec) NO2-EPR-keys-1.inp -0.137159E-02 OK ( 7.53 sec) H2Om.inp -75.90112324269153 OK ( 6.83 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-09-19_22-06-12/tests/QS/regtest-epr-1 (138 of 253) done in 45.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-09-19_22-06-12/tests/QS/regtest-gapw-3 (160 of 253) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-09-19_22-06-12/tests/ATOM/regtest-2 H.inp -0.499999999830 OK ( 0.26 sec) He_1.inp -1.399307796698 OK ( 0.03 sec) He_2.inp -1.336212351224 OK ( 0.06 sec) He_3.inp -1.416270865184 OK ( 0.04 sec) He_4.inp -1.344280962964 OK ( 0.04 sec) He_5.inp -1.408879880907 OK ( 0.03 sec) F_1.inp -24.171954774816 OK ( 0.08 sec) F_2.inp -24.171954774816 OK ( 0.12 sec) F_3.inp -24.171954774816 OK ( 0.09 sec) F_4.inp -23.517790822115 OK ( 0.07 sec) F_5.inp -23.437623684262 OK ( 0.06 sec) U.inp -25598.253318868759 OK ( 6.28 sec) Ru.inp -15.9518066199 OK ( 2.55 sec) Ru_basis.inp -15.951806619855 OK ( 0.07 sec) Ru_conf.inp -15.9897774741 OK ( 4.42 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 ( 0.06 sec) atom_5.inp -0.462506882641 OK ( 0.07 sec) atom_c1.inp -0.460470116001 OK ( 0.03 sec) atom_c2.inp -0.348633649362 OK ( 0.03 sec) atom_c3.inp -0.460470116001 OK ( 0.03 sec) atom_c4.inp -0.038182392054 OK ( 0.03 sec) atom_c5.inp -0.460470116001 OK ( 0.03 sec) slater_0.inp -2.847630187388 OK ( 0.01 sec) slater_1.inp -526.292493965898 OK ( 0.02 sec) slater_2.inp -24.243036046108 OK ( 0.28 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 ( 0.14 sec) slater_7.inp -2.8616551247 OK ( 0.78 sec) slater_8.inp -0.1875976021 OK ( 0.06 sec) slater_9.inp -525.7615443522 OK ( 0.27 sec) slater_10.inp -2.841058209720 OK ( 0.01 sec) Hg.inp -19601.624766751072 OK ( 3.07 sec) C.inp -37.799871796427 OK ( 0.23 sec) C_ADMM.inp -37.758721798836 OK ( 0.21 sec) C_tpss.inp -37.801438870459 OK ( 0.35 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-09-19_22-06-12/tests/ATOM/regtest-2 (145 of 253) done in 31.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-09-19_22-06-12/tests/QS/regtest-sym-5 (161 of 253) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-09-19_22-06-12/tests/QS/regtest-double-hybrid-1 H2O_B2PLYP_GPW.inp -17.155346219619410 OK ( 9.01 sec) H2O_B2PLYP.inp -76.294872753305100 OK ( 5.02 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-09-19_22-06-12/tests/QS/regtest-double-hybrid-1 (150 of 253) done in 16.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-09-19_22-06-12/tests/QS/regtest-ri-laplace-mp2 (162 of 253) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-09-19_22-06-12/tests/QS/regtest-sym-3 c_27_CdPt3.inp - OK ( 0.04 sec) c_27_CdSb.inp - OK ( 0.05 sec) c_27_Cementite.inp - OK ( 0.08 sec) c_27_CNCl.inp - OK ( 0.04 sec) c_27_Co2Si.inp - OK ( 0.11 sec) c_27_CrB.inp - OK ( 0.04 sec) c_27_Cu3Sb.inp - OK ( 0.04 sec) c_27_CuSbS2.inp - OK ( 0.05 sec) c_27_CuTe.inp - OK ( 0.07 sec) c_27_Fe2C.inp - OK ( 0.06 sec) c_27_FeB.inp - OK ( 0.08 sec) c_27_FeS2.inp - OK ( 0.07 sec) c_27_Ga3Pt5.inp - OK ( 0.06 sec) c_27_GeS.inp - OK ( 0.05 sec) c_27_gPu.inp - OK ( 0.03 sec) c_27_HgCl2.inp - OK ( 0.05 sec) c_27_I2.inp - OK ( 0.02 sec) c_27_KCNS.inp - OK ( 0.07 sec) c_27_MgB2C2.inp - OK ( 0.22 sec) c_27_MgB4.inp - OK ( 0.13 sec) c_27_MnP.inp - OK ( 0.06 sec) c_27_MoPt2.inp - OK ( 0.04 sec) c_27_PbCl2.inp - OK ( 0.05 sec) c_27_PtSn4.inp - OK ( 0.05 sec) c_27_ReSi2.inp - OK ( 0.04 sec) c_27_Sb2O3.inp - OK ( 0.07 sec) c_27_Sb2S3.inp - OK ( 0.09 sec) c_27_sGa.inp - OK ( 0.05 sec) c_27_SnS.inp - OK ( 0.04 sec) c_27_SSi2.inp - OK ( 0.04 sec) c_27_TiO2.inp - OK ( 0.15 sec) c_27_TiS2.inp - OK ( 0.04 sec) c_27_TlF.inp - OK ( 0.03 sec) c_28_aHg.inp - OK ( 0.02 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 ( 0.07 sec) c_28_CoU.inp - OK ( 0.04 sec) c_28_CuPt.inp - OK ( 0.03 sec) c_28_Ga4Ni.inp - OK ( 0.07 sec) c_28_NH3.inp - OK ( 0.10 sec) c_28_NiSSb.inp - OK ( 0.06 sec) c_29_Al12W.inp - OK ( 0.09 sec) c_29_aN2.inp - OK ( 0.04 sec) c_29_BC8.inp - OK ( 0.06 sec) c_29_bixbyite.inp - OK ( 0.24 sec) c_29_SC16.inp - OK ( 0.06 sec) c_29_skutterudite.inp - OK ( 0.10 sec) c_2_aPu.inp - OK ( 0.08 sec) c_2_Cf.inp - OK ( 0.05 sec) c_2_P2I4.inp - OK ( 0.03 sec) c_31_aMn.inp - OK ( 0.20 sec) c_31_AsCu3S4.inp - OK ( 0.05 sec) c_31_C3Pu2.inp - OK ( 0.16 sec) c_31_cl16.inp - OK ( 0.06 sec) c_31_Cu5Zn8.inp - OK ( 0.13 sec) c_31_Fe4C.inp - OK ( 0.03 sec) c_31_MgAgAs.inp - OK ( 0.07 sec) c_31_MgSnCu4.inp - OK ( 0.09 sec) c_31_SiF4.inp - OK ( 0.04 sec) c_31_sulvanite.inp - OK ( 0.04 sec) c_31_zincblende.inp - OK ( 0.06 sec) c_32_Ag2O.inp - OK ( 0.07 sec) c_32_aPo.inp - OK ( 0.03 sec) c_32_aReO3.inp - OK ( 0.05 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-09-19_22-06-12/tests/QS/regtest-sym-3 (152 of 253) done in 21.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-09-19_22-06-12/tests/QS/regtest-sym-1 (163 of 253) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-09-19_22-06-12/tests/QS/regtest-mp2-4 H2O_NO_HFX.inp -17.253519557464049 OK ( 10.63 sec) H2O_ADMM_MP2.inp -17.098151921331052 OK ( 14.09 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-09-19_22-06-12/tests/QS/regtest-mp2-4 (151 of 253) done in 26.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-09-19_22-06-12/tests/QS/regtest-rpa-cubic-scaling (164 of 253) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-09-19_22-06-12/tests/QS/regtest-admm-3 CH4-BP-NONE_OT_OFF.inp -8.07712136198517 OK ( 5.04 sec) CH4-BP-CAUCHY_SUBSPACE.inp -8.07859057522822 OK ( 4.51 sec) CH4-BP-CAUCHY_SUBSPACE_OT_OFF.inp -8.07921185105875 OK ( 4.78 sec) CH4-BP-CAUCHY.inp -8.07859057522820 OK ( 4.59 sec) CH4-BP-CAUCHY_OT_OFF.inp -8.07921185105875 OK ( 4.82 sec) H2+-BLOCKED-PURIFY-OFF.inp -0.45795647554872 OK ( 5.45 sec) H2+-BLOCKED-PURIFY-FULL.inp -0.49529003746830 OK ( 4.93 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-09-19_22-06-12/tests/QS/regtest-admm-3 (148 of 253) done in 37.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-09-19_22-06-12/tests/QS/regtest-cdft-4-3 (165 of 253) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-09-19_22-06-12/tests/QS/regtest-sym-5 c_8_aquartz.inp - OK ( 0.07 sec) c_8_Fe2P.inp - OK ( 0.05 sec) c_8_gSe.inp - OK ( 0.03 sec) c_8_Ni3S2.inp - OK ( 0.04 sec) c_9_LiNbO3.inp - OK ( 0.06 sec) c_9_moissanite.inp - OK ( 0.06 sec) c_9_NiS.inp - OK ( 0.05 sec) c_s24_CrCl3.inp - OK ( 0.09 sec) G_C1.inp - OK ( 0.02 sec) G_C2h.inp - OK ( 0.01 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 ( 0.01 sec) G_C4h.inp - OK ( 0.01 sec) G_C4.inp - OK ( 0.01 sec) G_C4v.inp - OK ( 0.01 sec) G_C5h.inp - OK ( 0.01 sec) G_C5.inp - OK ( 0.02 sec) G_C5v.inp - OK ( 0.03 sec) G_C6h.inp - OK ( 0.01 sec) G_C6.inp - OK ( 0.01 sec) G_C6v.inp - OK ( 0.01 sec) G_C7h.inp - OK ( 0.02 sec) G_C7.inp - OK ( 0.01 sec) G_C7v.inp - OK ( 0.02 sec) G_C8h.inp - OK ( 0.02 sec) G_C8.inp - OK ( 0.03 sec) G_C8v.inp - OK ( 0.01 sec) G_Ci.inp - OK ( 0.02 sec) G_Cinfv.inp - OK ( 0.01 sec) G_Cs.inp - OK ( 0.01 sec) G_D2d.inp - OK ( 0.01 sec) G_D2h.inp - OK ( 0.01 sec) G_D2.inp - OK ( 0.01 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 ( 0.01 sec) G_D4.inp - OK ( 0.01 sec) G_D5d.inp - OK ( 0.01 sec) G_D5h.inp - OK ( 0.01 sec) G_D5.inp - OK ( 0.02 sec) G_D6d.inp - OK ( 0.01 sec) G_D6h.inp - OK ( 0.01 sec) G_D6.inp - OK ( 0.01 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 ( 0.02 sec) G_D8.inp - OK ( 0.02 sec) G_Dinfh.inp - OK ( 0.02 sec) G_Ih.inp - OK ( 0.01 sec) G_I.inp - OK ( 0.08 sec) G_Kh.inp - OK ( 0.01 sec) G_Oh.inp - OK ( 0.01 sec) G_O.inp - OK ( 0.02 sec) G_S4.inp - OK ( 0.01 sec) G_S6.inp - OK ( 0.02 sec) G_S8.inp - OK ( 0.02 sec) G_Td.inp - OK ( 0.01 sec) G_Th.inp - OK ( 0.02 sec) G_T.inp - OK ( 0.02 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-09-19_22-06-12/tests/QS/regtest-sym-5 (161 of 253) done in 18.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-09-19_22-06-12/tests/Fist/regtest-1-2 (166 of 253) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-09-19_22-06-12/tests/QS/regtest-sym-2 c_17_PtS.inp - OK ( 0.05 sec) c_17_rutile.inp - OK ( 0.07 sec) c_17_sCrFe.inp - OK ( 0.18 sec) c_17_SeTl.inp - OK ( 0.05 sec) c_17_Si2U3.inp - OK ( 0.07 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 ( 0.08 sec) c_17_zircon.inp - OK ( 0.08 sec) c_1_AsKSe2.inp - OK ( 0.05 sec) c_1_FeS2.inp - OK ( 0.07 sec) c_21_bainite.inp - OK ( 0.06 sec) c_21_bquartz.inp - OK ( 0.05 sec) c_21_CrSi2.inp - OK ( 0.05 sec) c_21_Mg2Ni.inp - OK ( 0.08 sec) c_22_Al5C3N.inp - OK ( 0.11 sec) c_22_bgraphite.inp - OK ( 0.04 sec) c_22_BN.inp - OK ( 0.06 sec) c_22_moissanite4.inp - OK ( 0.06 sec) c_22_moissanite6.inp - OK ( 0.06 sec) c_22_wurzite.inp - OK ( 0.04 sec) c_23_calcite.inp - OK ( 0.08 sec) c_23_Fe2P.inp - OK ( 0.09 sec) c_23_KAgCN2.inp - OK ( 0.12 sec) c_24_aLa.inp - OK ( 0.04 sec) c_24_AlB4Mg.inp - OK ( 0.04 sec) c_24_AlCCr2.inp - OK ( 0.06 sec) c_24_AlN3Ti4.inp - OK ( 0.11 sec) c_24_AsTi.inp - OK ( 0.05 sec) c_24_BNk.inp - OK ( 0.06 sec) c_24_CaCu5.inp - OK ( 0.04 sec) c_24_CaIn2.inp - OK ( 0.05 sec) c_24_CMo.inp - OK ( 0.10 sec) c_24_CoSn.inp - OK ( 0.04 sec) c_24_Ctb.inp - OK ( 0.07 sec) c_24_Cu2Te.inp - OK ( 0.04 sec) c_24_CuS.inp - OK ( 0.08 sec) c_24_graphite.inp - OK ( 0.06 sec) c_24_hcpA3.inp - OK ( 0.04 sec) c_24_idealo.inp - OK ( 0.04 sec) c_24_InNi2.inp - OK ( 0.06 sec) c_24_lavesC14.inp - OK ( 0.07 sec) c_24_lavesC36.inp - OK ( 0.13 sec) c_24_Li3N.inp - OK ( 0.05 sec) c_24_LiBC.inp - OK ( 0.08 sec) c_24_londsalite.inp - OK ( 0.08 sec) c_24_MoS2.inp - OK ( 0.06 sec) c_24_Na3As.inp - OK ( 0.06 sec) c_24_Ni3Sn.inp - OK ( 0.06 sec) c_24_NiAs.inp - OK ( 0.05 sec) c_24_sHex.inp - OK ( 0.03 sec) c_24_tridymite.inp - OK ( 0.07 sec) c_24_W2B5.inp - OK ( 0.12 sec) c_25_AgAuSe.inp - OK ( 0.05 sec) c_25_AlPS4.inp - OK ( 0.06 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 ( 0.13 sec) c_27_aU.inp - OK ( 0.02 sec) c_27_bP.inp - OK ( 0.04 sec) c_27_C3Cr7.inp - OK ( 0.30 sec) c_27_CaCl2.inp - OK ( 0.03 sec) c_27_CaTiO3.inp - OK ( 0.10 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-09-19_22-06-12/tests/QS/regtest-sym-2 (159 of 253) done in 22.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-09-19_22-06-12/tests/Fist/regtest-1-3 (167 of 253) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-09-19_22-06-12/tests/Fist/regtest-5-vib wat_freq.inp 1736.710173 OK ( 0.14 sec) wat_freq_norot.inp 1736.710173 OK ( 0.13 sec) wat_freq_freeze.inp -37.593284 OK ( 0.09 sec) wat_mode_sel.inp - OK ( 0.08 sec) wat_mode_sel_range.inp - OK ( 0.08 sec) wat_md_vib_init.inp 165.644 OK ( 0.08 sec) ethene-vib-mode-sel-int.inp 0.005710 OK ( 0.36 sec) N3dye_geoopt.inp 0.5616272352 OK ( 14.96 sec) N3dye_vib_bfgs.inp 1503.823859 OK ( 3.19 sec) N3dye_vib_bfgs2.inp 1721.151840 OK ( 1.21 sec) N3dye_vib_inv_atoms.inp 1434.154489 OK ( 1.21 sec) N3dye_vib_restart_vec3.inp 1720.504985 OK ( 1.25 sec) N3dye_vib_restart_vec2.inp 1434.156631 OK ( 0.23 sec) N3dye_vib_restart_vec.inp 1720.504999 OK ( 1.25 sec) N3dye_vib_restart_vec4.inp 1720.506967 OK ( 0.28 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-09-19_22-06-12/tests/Fist/regtest-5-vib (155 of 253) done in 29.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-09-19_22-06-12/tests/QS/regtest-rtp-2 (168 of 253) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-09-19_22-06-12/tests/QS/regtest-gpw-6-4 c8_kerker_gapw.inp -42.05131513664236 OK ( 1.97 sec) c8_broy.inp -43.77621008751362 OK ( 2.51 sec) c8_broy_gop.inp -44.22132785401566 OK ( 4.56 sec) c8_broy_gapw.inp -41.31719460954837 OK ( 3.80 sec) c8_broy_gapw_gop.inp -41.82739236900757 OK ( 7.78 sec) Ne_nlcc_md.inp -70.15254024270655 OK ( 4.38 sec) c8_broy_elpa.inp -43.77621008751724 OK ( 2.40 sec) Ne_GAPW_nlcc_md.inp -70.17028025545622 OK ( 4.31 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-09-19_22-06-12/tests/QS/regtest-gpw-6-4 (153 of 253) done in 35.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-09-19_22-06-12/tests/QS/regtest-gpw-6-3 (169 of 253) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-09-19_22-06-12/tests/QS/regtest-sym-4 c_32_austerite.inp - OK ( 0.27 sec) c_32_B6Cu.inp - OK ( 0.06 sec) c_32_BaHg11.inp - OK ( 0.16 sec) c_32_bcc.inp - OK ( 0.04 sec) c_32_bcristobalite.inp - OK ( 0.18 sec) c_32_Ca33Ge.inp - OK ( 0.19 sec) c_32_Ca7Ge.inp - OK ( 0.30 sec) c_32_causterite.inp - OK ( 0.18 sec) c_32_cferrite.inp - OK ( 0.66 sec) c_32_Cr23C6.inp - OK ( 0.55 sec) c_32_Cr3Si.inp - OK ( 0.07 sec) c_32_CsCl.inp - OK ( 0.05 sec) c_32_Cu2Mg.inp - OK ( 0.28 sec) c_32_Cu3Au.inp - OK ( 0.06 sec) c_32_diamond.inp - OK ( 0.15 sec) c_32_F3W3C.inp - OK ( 0.39 sec) c_32_fcc.inp - OK ( 0.15 sec) c_32_ferrite.inp - OK ( 0.14 sec) c_32_fluorite.inp - OK ( 0.23 sec) c_32_Ga4Ni3.inp - OK ( 0.31 sec) c_32_hausterite.inp - OK ( 0.17 sec) c_32_Heusler.inp - OK ( 0.33 sec) c_32_hferrite16.inp - OK ( 0.13 sec) c_32_hferrite54.inp - OK ( 0.26 sec) c_32_La2O3.inp - OK ( 0.10 sec) c_32_NaCl.inp - OK ( 0.23 sec) c_32_NbO.inp - OK ( 0.05 sec) c_32_NiTi2.inp - OK ( 0.26 sec) c_32_Pt3O4.inp - OK ( 0.09 sec) c_32_Sb2Tl7.inp - OK ( 0.16 sec) c_32_Si34.inp - OK ( 0.32 sec) c_32_Si46.inp - OK ( 0.21 sec) c_32_spinel.inp - OK ( 0.27 sec) c_32_UB12.inp - OK ( 0.24 sec) c_3_Te.inp - OK ( 0.02 sec) c_4_PbZrO3.inp - OK ( 0.04 sec) c_5_AgAuTe4.inp - OK ( 0.04 sec) c_5_AlCl3.inp - OK ( 0.04 sec) c_5_AsCu3S4.inp - OK ( 0.07 sec) c_5_aSe.inp - OK ( 0.16 sec) c_5_AsGa.inp - OK ( 0.03 sec) c_5_AsK3S4.inp - OK ( 0.10 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 ( 0.08 sec) c_5_CdTe.inp - OK ( 0.02 sec) c_5_CeNiC2.inp - OK ( 0.04 sec) c_5_CuO.inp - OK ( 0.04 sec) c_5_FeCaSi2O6.inp - OK ( 0.10 sec) c_5_GeS2.inp - OK ( 0.05 sec) c_5_HgBr2.inp - OK ( 0.02 sec) c_5_KClO3.inp - OK ( 0.04 sec) c_5_NiTi.inp - OK ( 0.03 sec) c_5_O2.inp - OK ( 0.02 sec) c_5_P84.inp - OK ( 0.51 sec) c_5_PdSn2.inp - OK ( 0.05 sec) c_5_Pu.inp - OK ( 0.06 sec) c_5_ZrO2.inp - OK ( 0.06 sec) c_7_AgZn.inp - OK ( 0.05 sec) c_7_BiI3.inp - OK ( 0.03 sec) c_7_cubane.inp - OK ( 0.10 sec) c_7_FeTiO3.inp - OK ( 0.07 sec) c_7_PdAl.inp - OK ( 0.14 sec) c_8_AlF3.inp - OK ( 0.05 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-09-19_22-06-12/tests/QS/regtest-sym-4 (158 of 253) done in 26.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-09-19_22-06-12/tests/Fist/regtest-15 (170 of 253) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-09-19_22-06-12/tests/QS/regtest-gapw-3 CO.inp -113.27555193628892 OK ( 3.09 sec) CO_xastpxhh.inp -103.60211898341154 OK ( 8.52 sec) CO_xastpval.inp -113.27555193676127 OK ( 0.61 sec) CO_xastpxhh_loclist.inp -89.94440214382344 OK ( 1.46 sec) CO_xes_core1homo0.inp -112.77416154443756 OK ( 4.16 sec) CO_xes_core0.5.inp -103.51266887220297 OK ( 7.90 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-09-19_22-06-12/tests/QS/regtest-gapw-3 (160 of 253) done in 28.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-09-19_22-06-12/tests/QS/regtest-hybrid-2 (171 of 253) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-09-19_22-06-12/tests/QS/regtest-sym-1 c_10_aB.inp - OK ( 0.09 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 ( 0.78 sec) c_10_Bi2Te3.inp - OK ( 0.03 sec) c_10_bO2.inp - OK ( 0.03 sec) c_10_CaC6.inp - OK ( 0.07 sec) c_10_caswellsiverite.inp - OK ( 0.04 sec) c_10_Fe7W6.inp - OK ( 0.10 sec) c_10_H3Ho.inp - OK ( 0.15 sec) c_10_hgraphite.inp - OK ( 0.04 sec) c_10_LiNbO3.inp - OK ( 0.08 sec) c_10_Mo2B5.inp - OK ( 0.08 sec) c_10_omega.inp - OK ( 0.04 sec) c_10_WC.inp - OK ( 0.03 sec) c_12_Al2CdS4.inp - OK ( 0.04 sec) c_12_BPO4.inp - OK ( 0.06 sec) c_13_MoNi4.inp - OK ( 0.04 sec) c_13_PdS.inp - OK ( 0.08 sec) c_13_Te4Ti5.inp - OK ( 0.06 sec) c_14_cristaobalite.inp - OK ( 0.06 sec) c_14_keatite.inp - OK ( 0.18 sec) c_14_ST12.inp - OK ( 0.05 sec) c_15_BaS3.inp - OK ( 0.04 sec) c_15_chalcopyrite.inp - OK ( 0.05 sec) c_15_PZT.inp - OK ( 0.04 sec) c_15_stannite.inp - OK ( 0.05 sec) c_17_Al2Cu.inp - OK ( 0.06 sec) c_17_Al3Ti.inp - OK ( 0.05 sec) c_17_Al3Zr.inp - OK ( 0.07 sec) c_17_Al4Ba.inp - OK ( 0.08 sec) c_17_anatase.inp - OK ( 0.06 sec) c_17_aPa.inp - OK ( 0.03 sec) c_17_AsCuSiZr.inp - OK ( 0.06 sec) c_17_AuCu.inp - OK ( 0.03 sec) c_17_B50.inp - OK ( 0.43 sec) c_17_bBeO.inp - OK ( 0.08 sec) c_17_BCT5Si.inp - OK ( 0.04 sec) c_17_bNp.inp - OK ( 0.05 sec) c_17_bSn.inp - OK ( 0.05 sec) c_17_bU.inp - OK ( 0.11 sec) c_17_Cu2Sb.inp - OK ( 0.06 sec) c_17_CuTi3.inp - OK ( 0.04 sec) c_17_Ga2Hf.inp - OK ( 0.07 sec) c_17_gCuTi.inp - OK ( 0.04 sec) c_17_HoCoGa5.inp - OK ( 0.05 sec) c_17_In2S3.inp - OK ( 0.14 sec) c_17_In.inp - OK ( 0.03 sec) c_17_Ir3Si.inp - OK ( 0.07 sec) c_17_Mn12Th.inp - OK ( 0.08 sec) c_17_Mn3O4.inp - OK ( 0.10 sec) c_17_MoB.inp - OK ( 0.07 sec) c_17_MoSi2.inp - OK ( 0.05 sec) c_17_N2.inp - OK ( 0.05 sec) c_17_NbNi8.inp - OK ( 0.06 sec) c_17_NbP.inp - OK ( 0.05 sec) c_17_PbO.inp - OK ( 0.05 sec) c_17_PPr4.inp - OK ( 0.24 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-09-19_22-06-12/tests/QS/regtest-sym-1 (163 of 253) done in 20.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-09-19_22-06-12/tests/QS/regtest-dm-ls-scf-2 (172 of 253) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-09-19_22-06-12/tests/QS/regtest-ri-laplace-mp2 RI_laplace_MP2_H2O.inp -17.005053920481821 OK ( 8.78 sec) RI_laplace_MP2_CH3.inp -7.261764758834429 OK ( 9.99 sec) RI_laplace_MP2_CH3_svd.inp -7.261748732492925 OK ( 8.85 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-09-19_22-06-12/tests/QS/regtest-ri-laplace-mp2 (162 of 253) done in 29.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-09-19_22-06-12/tests/QS/regtest-cdft-4-2 (173 of 253) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-09-19_22-06-12/tests/QS/regtest-hfx-stress ch3-admm.inp -7.17220679E+00 OK ( 13.64 sec) ch3.inp 2.83902802E+01 OK ( 6.49 sec) ch4-admm.inp -7.10694496E+00 OK ( 11.93 sec) h2o.inp 1.26297507E+01 OK ( 4.26 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-09-19_22-06-12/tests/QS/regtest-hfx-stress (156 of 253) done in 38.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-09-19_22-06-12/tests/DFTB/regtest-nonscc (174 of 253) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-09-19_22-06-12/tests/QS/regtest-lrigpw H2He_tz2p_lri.inp -3.85505731283500 OK ( 9.57 sec) H2_tz2p_lri_diag.inp -1.05776908391459 OK ( 3.27 sec) H2_tz2p_lri_ot.inp -1.10263848158073 OK ( 3.08 sec) O2_opt_lribas.inp 0.0001055025 OK ( 3.82 sec) O2_opt_lribas_contract.inp 0.0107132670 OK ( 3.95 sec) O2_debug_ints.inp - OK ( 3.53 sec) H2O_lri_stress.inp -17.14960221355794 OK ( 2.76 sec) H2O_lri_inv_autoselect.inp -17.14529622380670 OK ( 1.12 sec) H2O_lri_shg.inp -10.25090613732490 OK ( 1.58 sec) H2O_lri_molopt.inp -17.16069008879674 OK ( 11.32 sec) H2O_lri_ppl.inp 0.00096169 OK ( 9.91 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-09-19_22-06-12/tests/QS/regtest-lrigpw (146 of 253) done in 58.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-09-19_22-06-12/tests/Fist/regtest-2 (175 of 253) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-09-19_22-06-12/tests/LIBTEST test_01.inp - OK ( 5.80 sec) test_02.inp - OK ( 1.68 sec) test_pw.inp - OK ( 0.15 sec) test_pw_02.inp - OK ( 0.01 sec) test_pw_03.inp - OK ( 0.01 sec) test_pw_04.inp - OK ( 11.84 sec) test_pw_05.inp - OK ( 0.02 sec) test_cp_fm_gemm_01.inp - OK ( 0.12 sec) test_cp_fm_gemm_02.inp - OK ( 0.17 sec) eig.inp - OK ( 0.01 sec) dbcsr_mm_blas.inp - OK ( 0.10 sec) dbcsr_multistack.inp - OK ( 0.25 sec) dbcsr_types.inp - OK ( 0.18 sec) dbcsr_blocks_01.inp 20978908949.261906 OK ( 0.38 sec) dbcsr_blocks_02.inp 21229174127.238159 OK ( 0.34 sec) dbcsr_blocks_03.inp 21561533688.640675 OK ( 0.30 sec) dbcsr_blocks_04.inp 21304439095.777740 OK ( 0.32 sec) dbcsr_blocks_05.inp 21455488291.450737 OK ( 0.28 sec) dbcsr_types_01.inp 272584373.29241335 OK ( 0.20 sec) dbcsr_types_02.inp 272584373.29241335 OK ( 0.22 sec) dbcsr_types_03.inp 272584373.29241335 OK ( 0.23 sec) dbcsr_types_04.inp 272584373.29241335 OK ( 0.22 sec) dbcsr_types_05.inp 272584373.29241335 OK ( 0.18 sec) dbcsr_io_1.inp - OK ( 0.10 sec) dbcsr_order_N.inp 1910924.8949438259 OK ( 4.26 sec) test_eri_mme_accuracy.inp - OK ( 1.21 sec) test_eri_mme_accuracy_longrange.inp - OK ( 1.50 sec) test_eri_mme_accuracy_yukawa.inp - OK ( 0.97 sec) test_eri_mme_performance.inp - OK ( 2.71 sec) test_minimax.inp - OK ( 0.85 sec) test_shg_integrals_01.inp - OK ( 1.83 sec) test_shg_integrals_02.inp - OK ( 0.87 sec) grid_ref_backend_ortho.inp -21.04944231395059 OK ( 0.66 sec) grid_validate_ortho.inp -21.04944231395060 OK ( 0.76 sec) grid_ref_backend_nonortho.inp -18.04976254477302 OK ( 0.47 sec) grid_validate_nonortho.inp -18.04976254477296 OK ( 0.72 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-09-19_22-06-12/tests/LIBTEST (154 of 253) done in 50.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-09-19_22-06-12/tests/SE/regtest-4 (176 of 253) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-09-19_22-06-12/tests/QS/regtest-cdft-4-3 HeH-noconstraint.inp -3.01067446615063 OK ( 1.73 sec) HeH-cdft-newton-fd1.inp -2.432124886337558 OK ( 6.39 sec) HeH-cdft-md-newton-1-1.inp -2.438122049411185 OK ( 3.30 sec) HeH-cdft-md-broyden-5-1.inp -2.438121661479075 OK ( 4.63 sec) HeH-cdft-md-broyden-5-5.inp -2.438121661479075 OK ( 4.25 sec) HeH-mixed-cdft-md-newton-1-1.inp -2.435138966302031 OK ( 4.82 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-09-19_22-06-12/tests/QS/regtest-cdft-4-3 (165 of 253) done in 28.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-09-19_22-06-12/tests/QS/regtest-nmr-5 (177 of 253) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-09-19_22-06-12/tests/QS/regtest-admm-1 CH3-BP-MO_DIAG.inp -7.36936246287977 OK ( 6.92 sec) CH3-BP-MO_NO_DIAG.inp -7.36936246287977 OK ( 6.79 sec) CH3-BP-NONE.inp -7.36784986947979 OK ( 6.83 sec) CH3-BP-NONE_OT_OFF.inp -7.39804794172733 OK ( 7.78 sec) CH3-BP-NO_CORR_GPW.inp -7.40339636702648 OK ( 6.41 sec) CH3-BP-NO_CORR_GAPW.inp -38.83705343349281 OK ( 8.82 sec) H2O-admm-emd.inp -0.167643118101E+02 OK ( 6.32 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-09-19_22-06-12/tests/QS/regtest-admm-1 (157 of 253) done in 52.00 sec >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-09-19_22-06-12/tests/QS/regtest-rtp-2 H2-emd_CN.inp -0.902239685594E+00 OK ( 1.00 sec) H2-emd_EM.inp -0.902240019370E+00 OK ( 1.68 sec) H2-emd_ETRS_PADE.inp -0.902240019418E+00 OK ( 1.13 sec) H2-rtp_CN.inp -0.90223968344466 OK ( 0.93 sec) H2-rtp_ETRS_PADE.inp -0.90223968349591 OK ( 0.97 sec) H2-emd_restart.inp -0.902240019418E+00 OK ( 1.10 sec) H2-emd_restart-1.inp -0.902241027707E+00 OK ( 0.50 sec) H2-rtp_restart.inp -0.90223968349591 OK ( 0.85 sec) H2-rtp_restart-1.inp -0.90223968361436 OK ( 0.44 sec) H2-rtp-efield.inp -0.82968796540245 OK ( 1.46 sec) H2-emd-efield.inp -0.894866854824E+00 OK ( 2.02 sec) H2-emd-efield-ramp.inp -0.886674608727E+00 OK ( 2.05 sec) H2-emd-efield-custom.inp -0.902238072012E+00 OK ( 1.85 sec) H2-rtp_ETRS_ARNOLDI.inp -0.90223968349549 OK ( 0.99 sec) H2-emd_ETRS_ARNOLDI.inp -17.08542701469753 OK ( 3.81 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-09-19_22-06-12/tests/QS/regtest-rtp-2 (168 of 253) done in 25.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-09-19_22-06-12/tests/QMMM/QS/regtest-shell-pol (178 of 253) Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-09-19_22-06-12/tests/QS/regtest-stress (179 of 253) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-09-19_22-06-12/tests/Fist/regtest-1-2 water_3.inp 0.247694666375E-02 OK ( 1.09 sec) water_3_g3x3.inp -0.146091283588E-03 OK ( 1.06 sec) water_3_dist.inp -0.146090953012E-03 OK ( 1.08 sec) water32_hbonds_2.inp -0.110790662421E+01 OK ( 0.30 sec) water_hbonds_dist.inp 0.757996144598E-04 OK ( 0.99 sec) ethene.inp 0.300193181240E-02 OK ( 0.30 sec) butane.inp 0.465913117368E-01 OK ( 0.93 sec) deca_ala.inp -0.103615090453E+01 OK ( 2.24 sec) deca_ala2.inp -0.103614456435E+01 OK ( 0.30 sec) deca_ala2_xyz.inp -0.101138910187E+01 OK ( 0.34 sec) deca_ala2_xyz_pdb.inp -0.102638371880E+01 OK ( 0.30 sec) deca_ala3.inp -0.103615090453E+01 OK ( 0.27 sec) deca_ala_reftraj.inp -0.103615090453E+01 OK ( 0.25 sec) deca_ala4.inp -0.104188113936E+01 OK ( 0.32 sec) deca_ala_reftraj2.inp -0.104188113933E+01 OK ( 0.28 sec) deca_ala_reftraj3.inp -0.104151553855E+01 OK ( 0.13 sec) deca_ala5.inp -0.962646116367E+00 OK ( 0.26 sec) h2po4.inp -0.793833783008E+01 OK ( 0.72 sec) multi_psf.inp -0.379512460146E+01 OK ( 1.90 sec) multi_frag.inp -0.417322869047E+01 OK ( 3.81 sec) multi_frag_check.inp -0.417322869047E+01 OK ( 3.21 sec) deca_ala_intern.inp 0.152799142866E+00 OK ( 0.09 sec) water_intern.inp 0.326709021725E-02 OK ( 0.07 sec) argon_msst.inp 0.400621469679E+03 OK ( 0.17 sec) argon_msst_damped.inp 0.393987889378E+03 OK ( 0.13 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-2020-09-19_22-06-12/tests/Fist/regtest-1-2 (166 of 253) done in 29.00 sec >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-09-19_22-06-12/tests/QS/regtest-lrigpw-2 2H2O_dpa_1.inp -34.38600298295705 OK ( 10.41 sec) 2H2O_dpa_2.inp -34.38595440553060 OK ( 10.50 sec) 2H2O_dpa_3.inp -34.38555796941625 OK ( 11.50 sec) 2H2O_dpa_4.inp -34.32111660734230 OK ( 8.12 sec) 2H2O_dpa_5.inp -34.38555804998492 OK ( 15.40 sec) 2H2O_dpa_6.inp -34.32111663458757 OK ( 13.29 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-09-19_22-06-12/tests/QS/regtest-lrigpw-2 (147 of 253) done in 72.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-09-19_22-06-12/tests/QS/regtest-hirshfeld (180 of 253) Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-09-19_22-06-12/tests/QMMM/QS/regtest-image (181 of 253) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-09-19_22-06-12/tests/QS/regtest-dm-ls-scf-2 H2O-32-dftb-ls-4.inp -65.156509160977791 OK ( 0.41 sec) ace_ala_nme_pm6_01.inp -67.527159993648183 OK ( 1.51 sec) ace_ala_nme_pm6_02.inp -67.527159993648411 OK ( 1.62 sec) ace_ala_nme_pm6_03.inp -67.527159993648411 OK ( 1.57 sec) ace_ala_nme_pm6_04.inp -67.527160019355051 OK ( 0.84 sec) ace_ala_nme_pm6_05.inp -67.527160019355051 OK ( 0.94 sec) ace_ala_nme_pm6_06.inp -67.527160019355051 OK ( 0.91 sec) ace_ala_nme_pm6_07.inp -67.527157986071870 OK ( 1.55 sec) ace_ala_nme_pm6_08.inp -67.527158292132526 OK ( 1.62 sec) ace_ala_nme_pm6_09.inp -67.527158063433944 OK ( 1.72 sec) ace_ala_nme_pm6_10.inp -67.527164560790197 OK ( 0.80 sec) ace_ala_nme_pm6_11.inp -67.527164964332087 OK ( 1.03 sec) ace_ala_nme_pm6_12.inp -67.527164857033085 OK ( 0.81 sec) H2O-32-dftb-trs4.inp -32.574186126112366 OK ( 0.25 sec) H2O-32-dftb-ls-5.inp -65.156508922082040 OK ( 0.39 sec) H2O-32-dftb-ls-6.inp -65.156509160977777 OK ( 0.50 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-09-19_22-06-12/tests/QS/regtest-dm-ls-scf-2 (172 of 253) done in 22.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-09-19_22-06-12/tests/NEB/regtest-4 (182 of 253) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-09-19_22-06-12/tests/Fist/regtest-1-3 TNF2.inp -0.0277253995 OK ( 0.32 sec) TNF2_OPLS.inp -0.0322667243 OK ( 0.52 sec) H+.inp 0.016349647995117 OK ( 0.45 sec) ef.inp 0.000237442973528 OK ( 0.01 sec) h2o-32-g3x3-mult.inp -0.610881161775E+00 OK ( 0.20 sec) 1atom_multipole.inp 0.000000342644949 OK ( 0.07 sec) multipole_charge.inp -15.287642442896619 OK ( 0.05 sec) multipole_charge_check.inp -15.287641646632455 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 ( 0.01 sec) multipole_zero.inp 0.113890035603409 OK ( 0.02 sec) deca_ala_include.inp -0.103615090453E+01 OK ( 2.07 sec) multipole_ch_dip.dbg_f.inp -1.244734914782993 OK ( 1.42 sec) multipole_ch_dip.dbg_f_real.inp -1.244734653855536 OK ( 2.02 sec) multipole_ch_dip.dbg_f_rec.inp -1.245929487717447 OK ( 2.64 sec) multipole_ch_dip_qu.dbg_f.inp -0.425959838400946 OK ( 0.91 sec) multipole_ch_qu.dbg_f.inp -1.023163612537030 OK ( 0.64 sec) multipole_ch_qu.dbg_f_real.inp -1.023163702783034 OK ( 5.64 sec) multipole_ch_qu.dbg_f_rec.inp -1.084720514105300 OK ( 3.52 sec) multipole_charge.dbg_f.inp -0.448601140084368 OK ( 0.23 sec) multipole_charge.dbg_f_real.inp -0.445548301020534 OK ( 1.89 sec) multipole_charge.dbg_f_rec.inp -0.448621623307338 OK ( 0.33 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-09-19_22-06-12/tests/Fist/regtest-1-3 (167 of 253) done in 31.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-09-19_22-06-12/tests/QS/regtest-meta (183 of 253) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-09-19_22-06-12/tests/DFTB/regtest-nonscc ch2o-1.inp -5.82072731467941 OK ( 0.05 sec) ch2o-2.inp -5.82159061359820 OK ( 0.13 sec) ch2o-3.inp -5.81373413468792 OK ( 0.10 sec) ch2o-r.inp -5.81373413468792 OK ( 0.15 sec) h2-1.inp -0.70875565358819 OK ( 0.04 sec) h2-2.inp -0.70875565358819 OK ( 0.02 sec) h2-3.inp -0.70875565358819 OK ( 0.02 sec) h2-4.inp -0.71042952969308 OK ( 0.07 sec) h2o-32_1.inp -131.08636939008764 OK ( 0.49 sec) h2o-32_2.inp -131.07999691054357 OK ( 0.61 sec) h2o-32_3.inp -131.07520911566397 OK ( 0.35 sec) h2o-32_4.inp -131.07520911521175 OK ( 2.23 sec) MoS.inp -2.99616182900092 OK ( 0.32 sec) n2.inp -4.86560729572791 OK ( 0.58 sec) s2.inp -4.83731808711857 OK ( 0.13 sec) ch2o_atprop.inp -5.81281420275335 OK ( 0.06 sec) MoS_atprop.inp -2.99616182900092 OK ( 0.40 sec) h2o-32_atprop.inp -131.08636939008764 OK ( 0.61 sec) co2_1.inp -8.55586246566686 OK ( 0.04 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 ( 0.90 sec) si_kp2.inp - OK ( 7.68 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-09-19_22-06-12/tests/DFTB/regtest-nonscc (174 of 253) done in 22.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-09-19_22-06-12/tests/QS/regtest-mp2-2 (184 of 253) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-09-19_22-06-12/tests/QS/regtest-cdft-4-2 HeH-noconstraint.inp -3.01067446615063 OK ( 1.64 sec) HeH-cdft-newton-fd1backward.inp -2.80099212313544 OK ( 1.50 sec) HeH-cdft-newton-fd2.inp -2.71319451023502 OK ( 1.98 sec) HeH-cdft-newton-fd1central.inp -2.76357416849759 OK ( 1.93 sec) HeH-cdft-newton-ls-fd2backward.inp -2.44852919713050 OK ( 5.61 sec) HeH-cdft-newton-fd1backward-restjacobian.inp -2.80098856516503 OK ( 1.18 sec) HeH-cdft-newton-contls-fd2backward.inp -2.43211811926536 OK ( 7.45 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-09-19_22-06-12/tests/QS/regtest-cdft-4-2 (173 of 253) done in 25.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-09-19_22-06-12/tests/QS/regtest-ot-refine-2 (185 of 253) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-09-19_22-06-12/tests/QS/regtest-gpw-6-3 si8_lsd_broy_wc_rst.inp 2111.2137075554 OK ( 5.86 sec) si8_lsd_broy_wc_list.inp 992.1693045459 OK ( 5.83 sec) si8_lsd_broy_wc_list_rst.inp 991.9475823532 OK ( 5.93 sec) si8_lsd_broy_fm0.2.inp -0.049499 OK ( 6.02 sec) c8_kerker.inp -44.11857062837847 OK ( 1.34 sec) c8_pmix.inp -43.56688833744339 OK ( 1.43 sec) c8_pmix_gapw.inp -41.11266625407828 OK ( 2.39 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-09-19_22-06-12/tests/QS/regtest-gpw-6-3 (169 of 253) done in 32.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-09-19_22-06-12/tests/QS/regtest-gpw-2-1 (186 of 253) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-09-19_22-06-12/tests/QS/regtest-hybrid-2 H2O-hybrid-b3lyp-g03.inp -76.41035426581138 OK ( 2.78 sec) CH3-hybrid-b3lyp-lsd-g03.inp -39.83352464728348 OK ( 4.13 sec) CH3-hybrid-handh-lsd.inp -39.50416074421418 OK ( 3.91 sec) CH3-hybrid-handhlyp-lsd.inp -39.82374963535610 OK ( 3.69 sec) CH3-hybrid-pbe0-lsd.inp -39.78004291303262 OK ( 4.01 sec) NE-hybrid-HSE03-lda.inp -128.91384797313995 OK ( 3.90 sec) NE-hybrid-HSE06-lda.inp -128.80112152310468 OK ( 3.67 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-09-19_22-06-12/tests/QS/regtest-hybrid-2 (171 of 253) done in 29.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-09-19_22-06-12/tests/QS/regtest-dft-vdw-corr-1 (187 of 253) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-09-19_22-06-12/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-2020-09-19_22-06-12/tests/QS/regtest-gw-cubic (149 of 253) done in 72.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-09-19_22-06-12/tests/QMMM/DFTB/regtest (188 of 253) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-09-19_22-06-12/tests/Fist/regtest-15 metadyn1.inp -0.465672945738E-02 OK ( 0.36 sec) metadyn2.inp -0.146726946152E-02 OK ( 0.32 sec) metadyn3.inp -0.465541396806E-02 OK ( 0.34 sec) metadyn4.inp -0.466434098306E-02 OK ( 0.32 sec) metadyn5.inp 0.260815657919E-02 OK ( 0.32 sec) metadyn6.inp -0.190599068492E-03 OK ( 0.31 sec) metadyn7.inp -0.339349055640E-03 OK ( 0.34 sec) metadyn8.inp 0.980940093151E-02 OK ( 0.35 sec) fixed_points.inp 17.200199874623511 OK ( 0.01 sec) mtd_test0.inp -0.752844452903E-02 OK ( 5.70 sec) mtd_test0_hill.inp -0.827793953456E-02 OK ( 5.67 sec) mtd_test0_cuthill.inp -0.876148635148E-02 OK ( 5.73 sec) mtd_test0_hillslow.inp -0.975271933343E-02 OK ( 6.43 sec) mtd_test0_cuthillslow.inp -0.980794744891E-02 OK ( 6.41 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-09-19_22-06-12/tests/Fist/regtest-15 (170 of 253) done in 37.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-09-19_22-06-12/tests/QMMM/xTB/regtest (189 of 253) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-09-19_22-06-12/tests/Fist/regtest-2 H2O-32_ewald.inp -0.611543935804E+00 OK ( 0.24 sec) H2O-32_PME.inp -0.611544181350E+00 OK ( 0.43 sec) H2O-32_SPME.inp -0.611545021294E+00 OK ( 0.33 sec) H2O-32_SPME_avg2.inp -0.605273198468E+00 OK ( 0.07 sec) H2O-32_SPME_res_1.inp -0.600749554011E+00 OK ( 0.10 sec) H2O-32_SPME_res_2.inp -0.589934803324E+00 OK ( 0.10 sec) H2O-32_SPME_res_3.inp -0.595881653299E+00 OK ( 0.10 sec) H2O-32_SPME_res_4.inp -0.608953026888E+00 OK ( 0.09 sec) H2O-32_NPT.inp -0.614523994245E+00 OK ( 0.28 sec) H2O-32_NPT_res_1.inp -0.597314905695E+00 OK ( 0.11 sec) H2O-32_NPT_res_2.inp -0.588376552563E+00 OK ( 0.49 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 ( 0.31 sec) water_IPBV.inp -0.774426618721E+01 OK ( 0.78 sec) water_IPBV_flex.inp -0.642809999464E+01 OK ( 0.61 sec) sod.inp 0.119421504330E+02 OK ( 0.19 sec) sod2.inp 0.119421504330E+02 OK ( 0.21 sec) H2O-32_SPME_fixed.inp -0.624623885392E+00 OK ( 0.99 sec) H2O-32_SPME_fixed_mol.inp -0.629346529701E+00 OK ( 1.07 sec) nacl_wat.inp -0.911029622425E+01 OK ( 2.11 sec) H2O-ST_debug.inp 0.0000019823 OK ( 3.72 sec) H2O-32_SPME_fixed_clv.inp -0.802202744326E-04 OK ( 0.27 sec) H2O-32_SPME_fixed_cross_clv.inp -0.452324222648E-02 OK ( 0.28 sec) H2O_cs_intra_debug.inp 0.00000000 OK ( 3.55 sec) H2O_cs_intra_debug.inp 0.00000157 OK ( 3.97 sec) H2O_cs_intra_geo_opt.inp -0.917699614533378 OK ( 0.72 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-09-19_22-06-12/tests/Fist/regtest-2 (175 of 253) done in 30.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-09-19_22-06-12/tests/QS/regtest-gpw-9 (190 of 253) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-09-19_22-06-12/tests/SE/regtest-4 4ring1.inp -596.99320493331822 OK ( 2.13 sec) 4ring2.inp -596.99253741560017 OK ( 2.18 sec) 5ring1.inp -747.21035426293577 OK ( 2.10 sec) 5ring2.inp -747.21035426294065 OK ( 2.22 sec) 5ring3.inp -747.20965558444198 OK ( 2.25 sec) 6ring1.inp -896.90110401254822 OK ( 1.94 sec) 6ring2.inp -896.90118006227169 OK ( 2.12 sec) 6ring3.inp -896.90058084918223 OK ( 2.10 sec) 6ring4.inp -896.90057395775295 OK ( 2.07 sec) 6ring5.inp -896.90289310043636 OK ( 1.80 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-09-19_22-06-12/tests/SE/regtest-4 (176 of 253) done in 25.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-09-19_22-06-12/tests/QMMM/QS/regtest-gapw (191 of 253) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-09-19_22-06-12/tests/QS/regtest-hirshfeld htest_1.inp -17.14603641519601 OK ( 0.40 sec) htest_2.inp -17.14603641519601 OK ( 0.47 sec) htest_3.inp -17.14603641519601 OK ( 0.50 sec) htest_4.inp -17.14603641519601 OK ( 0.46 sec) htest_5.inp -17.14603641519601 OK ( 0.54 sec) htest_6.inp -17.14603641519601 OK ( 0.82 sec) htest_7.inp -17.13771713041180 OK ( 0.57 sec) htest_8.inp -17.13771713041180 OK ( 0.54 sec) htest_9.inp -17.13771713041180 OK ( 0.98 sec) hlsd_1.inp -16.81101156813314 OK ( 0.83 sec) hlsd_2.inp -16.81101156813314 OK ( 1.43 sec) hlsd_3.inp -16.81101156813314 OK ( 0.73 sec) hlsd_4.inp -16.81101156813314 OK ( 0.86 sec) hlsd_5.inp -16.81101156813314 OK ( 1.26 sec) hlsd_6.inp -16.80070757658134 OK ( 0.96 sec) hlsd_7.inp -16.80070757658134 OK ( 1.02 sec) hlsd_8.inp -16.80070757658134 OK ( 1.51 sec) hlsd_9.inp -16.80070757658134 OK ( 1.77 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-09-19_22-06-12/tests/QS/regtest-hirshfeld (180 of 253) done in 23.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-09-19_22-06-12/tests/QS/regtest-cdft-4-1 (192 of 253) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-09-19_22-06-12/tests/QS/regtest-ot-refine-2 h2o_ot_chol_1.inp -17.09532117669216 OK ( 0.35 sec) h2o_ot_chol_diis_1.inp -17.13847256795213 OK ( 0.45 sec) h2o_ot_lwdn_1.inp -17.09607220197871 OK ( 0.32 sec) h2o_ot_lwdn_diis_1.inp -17.13832134601359 OK ( 0.50 sec) o2_ot_chol_1.inp -31.70785812512970 OK ( 0.42 sec) o2_ot_chol_diis_1.inp -31.82229826058682 OK ( 0.55 sec) o2_ot_lwdn_1.inp -31.70373819277845 OK ( 0.45 sec) o2_ot_lwdn_diis_1.inp -31.81621403029154 OK ( 0.47 sec) h2o_ot_precond_2.inp -15.99989407904091 OK ( 0.19 sec) h2o_ot_precond_3.inp -15.99989407904091 OK ( 0.15 sec) h2o_ot_precond_5.inp -15.99918948167222 OK ( 0.22 sec) h2o_ot_precond_6.inp -15.99918948167222 OK ( 0.15 sec) h2o_ot_precond_7.inp -15.97103079420190 OK ( 0.14 sec) h2o_ot_precond_8.inp -15.97103079420190 OK ( 0.17 sec) h2o_ot_precond_10.inp -16.03148125390911 OK ( 0.15 sec) h2o_ot_precond_11.inp -16.03148125390911 OK ( 0.15 sec) no_ot_precond_2.inp -24.42342773822932 OK ( 0.21 sec) no_ot_precond_3.inp -24.42342773822932 OK ( 0.21 sec) no_ot_precond_5.inp -24.52785846600641 OK ( 0.30 sec) no_ot_precond_6.inp -24.52785846600641 OK ( 0.23 sec) no_ot_precond_7.inp -24.50843741735972 OK ( 0.28 sec) no_ot_precond_8.inp -24.50843741735972 OK ( 0.33 sec) no_ot_precond_10.inp -24.51330398781534 OK ( 0.24 sec) no_ot_precond_11.inp -24.51330398781534 OK ( 0.28 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-09-19_22-06-12/tests/QS/regtest-ot-refine-2 (185 of 253) done in 17.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-09-19_22-06-12/tests/QMMM/QS/regtest-4 (193 of 253) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-09-19_22-06-12/tests/QMMM/DFTB/regtest wdim_scc.inp -4.07355023693330 OK ( 0.08 sec) wdim_nonscc.inp -4.10498450145550 OK ( 0.09 sec) wdimmc_scc.inp -4.07060757309577 OK ( 0.09 sec) wdimmc_nonscc.inp -4.10169797261567 OK ( 0.10 sec) epc_1.inp -4.07357205844602 OK ( 0.13 sec) epc_2.inp -4.07355023693330 OK ( 0.17 sec) epc_3.inp -4.10500910796087 OK ( 0.15 sec) epc_4.inp -4.07358020377115 OK ( 0.13 sec) fdeb_1.inp - OK ( 0.97 sec) fdeb_2.inp - OK ( 0.97 sec) fdeb_3.inp - OK ( 0.79 sec) fdeb_4.inp - OK ( 1.05 sec) fdeb_5.inp - OK ( 0.86 sec) fdeb_6.inp - OK ( 1.24 sec) fdeb_7.inp - OK ( 2.07 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-09-19_22-06-12/tests/QMMM/DFTB/regtest (188 of 253) done in 15.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-09-19_22-06-12/tests/Fist/regtest-1-1 (194 of 253) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-09-19_22-06-12/tests/QS/regtest-nmr-5 h2o-gapw-1.inp 0.458213E+03 OK ( 2.86 sec) h2o-gapw-3.inp 0.688564E+02 OK ( 2.81 sec) h2o-gapw-4.inp 0.427748E+03 OK ( 1.88 sec) o2-gapw-uks-1.inp 0.754484E+03 OK ( 7.45 sec) o2-gapw-uks-3.inp 0.106828E+04 OK ( 6.43 sec) o2-gapw-uks-4.inp 0.766167E+03 OK ( 4.06 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-09-19_22-06-12/tests/QS/regtest-nmr-5 (177 of 253) done in 29.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-09-19_22-06-12/tests/QS/regtest-chi-1 (195 of 253) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-09-19_22-06-12/tests/QMMM/QS/regtest-image Cu-H2-qmmm-image-1.inp -1.11673069976355 OK ( 4.27 sec) Cu-H2-qmmm-image-1-gpw.inp -1.11673069976355 OK ( 4.72 sec) Cu-H2-qmmm-image-2.inp -1.15440438005087 OK ( 4.68 sec) Cu-H2-qmmm-image-3.inp -1.11673069976355 OK ( 7.52 sec) Cu-H2-qmmm-image-4.inp -1.11520145054555 OK ( 1.54 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-09-19_22-06-12/tests/QMMM/QS/regtest-image (181 of 253) done in 26.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-09-19_22-06-12/tests/Fist/regtest-14 (196 of 253) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-09-19_22-06-12/tests/QS/regtest-gpw-2-1 H2-vib.inp 3855.524137 OK ( 6.12 sec) H2-vib_tc.inp -5.75148845 OK ( 5.87 sec) H2O-2.inp -17.14619644944913 OK ( 1.02 sec) H2O-3.inp -17.14553123442895 OK ( 0.97 sec) H2O-4.inp -17.14677584577026 OK ( 0.94 sec) ZrO.inp -62.20520122490138 OK ( 0.52 sec) Ar-12.inp -21.04251999575904 OK ( 0.75 sec) Ar-13.inp -21.12624107439707 OK ( 0.71 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-09-19_22-06-12/tests/QS/regtest-gpw-2-1 (186 of 253) done in 20.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-09-19_22-06-12/tests/Fist/regtest-10 (197 of 253) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-09-19_22-06-12/tests/QMMM/xTB/regtest wdim_scc.inp -5.77017237051011 OK ( 0.21 sec) wdim_nonscc.inp -5.77017237051011 OK ( 0.19 sec) wdimmc_scc.inp -5.76659939309740 OK ( 0.21 sec) wdimmc_nonscc.inp -5.76659939309740 OK ( 0.24 sec) epc_1.inp -5.77019903377017 OK ( 0.19 sec) epc_2.inp -5.77017237051011 OK ( 0.18 sec) epc_3.inp -5.77019903377017 OK ( 0.22 sec) epc_4.inp -5.77021119370205 OK ( 0.28 sec) fdeb_1.inp - OK ( 1.21 sec) fdeb_2.inp - OK ( 1.12 sec) fdeb_3.inp - OK ( 1.17 sec) fdeb_4.inp - OK ( 1.35 sec) fdeb_5.inp - OK ( 0.86 sec) fdeb_6.inp - OK ( 1.11 sec) fdeb_7.inp - OK ( 1.68 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-09-19_22-06-12/tests/QMMM/xTB/regtest (189 of 253) done in 16.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-09-19_22-06-12/tests/QS/regtest-ot-refine (198 of 253) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-09-19_22-06-12/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-2020-09-19_22-06-12/tests/QS/regtest-rpa-cubic-scaling (164 of 253) done in 64.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-09-19_22-06-12/tests/QS/regtest-cdft-1 (199 of 253) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-09-19_22-06-12/tests/QS/regtest-mp2-2 Ne2.inp -257.638691612490618 OK ( 13.37 sec) H2O-02.inp -17.157097357548068 OK ( 11.09 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-09-19_22-06-12/tests/QS/regtest-mp2-2 (184 of 253) done in 26.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-09-19_22-06-12/tests/QMMM/SE/regtest_2 (200 of 253) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-09-19_22-06-12/tests/QMMM/QS/regtest-shell-pol input_rigid.inp -178.836492429008644 OK ( 15.39 sec) input_shell.inp -178.836492432548198 OK ( 15.28 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-09-19_22-06-12/tests/QMMM/QS/regtest-shell-pol (178 of 253) done in 32.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-09-19_22-06-12/tests/QS/regtest-mp2-1 (201 of 253) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-09-19_22-06-12/tests/QS/regtest-meta H2O-IP-meta.inp -0.171588390001E+02 OK ( 21.84 sec) acid_water_meta.inp -79.84585655597058 OK ( 4.04 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-09-19_22-06-12/tests/QS/regtest-meta (183 of 253) done in 28.00 sec >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-09-19_22-06-12/tests/NEB/regtest-4 NEB-MIXED.inp -25.75721892260906 OK ( 3.42 sec) 2gly_IT-NEB-CV.inp -1.78745287508078 OK ( 4.64 sec) 2gly_IT-NEB-CV-res.inp -1.79824935427480 OK ( 1.67 sec) UO2-2x2x2-CI-NEB-core-shell.inp -462.84379295130844 OK ( 8.84 sec) UO2-2x2x2-CI-NEB-core-shell-res.inp -462.84567616602175 OK ( 7.62 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-09-19_22-06-12/tests/NEB/regtest-4 (182 of 253) done in 29.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-09-19_22-06-12/tests/QS/regtest-gapw-2 (202 of 253) Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-09-19_22-06-12/tests/QMMM/QS/regtest-2-erf (203 of 253) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-09-19_22-06-12/tests/QS/regtest-dft-vdw-corr-1 ch4-ch4-gpw-vdw.inp -16.132333052112859 OK ( 3.63 sec) dftd2_t1.inp -0.00291071418172 OK ( 0.29 sec) dftd2_t2.inp -0.00000858060151 OK ( 0.07 sec) dftd2_t3.inp -0.00013165830869 OK ( 0.06 sec) dftd2_t4.inp -0.02785607360072 OK ( 2.10 sec) dftd3_t1.inp -0.00147685198763 OK ( 0.38 sec) dftd3_t2.inp -0.00006284604445 OK ( 0.21 sec) dftd3_t3.inp -0.00021588485204 OK ( 0.40 sec) dftd3src1.inp -0.02610167828267 OK ( 5.74 sec) dftd3src2.inp -0.01190472610032 OK ( 9.70 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-09-19_22-06-12/tests/QS/regtest-dft-vdw-corr-1 (187 of 253) done in 28.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-09-19_22-06-12/tests/QS/regtest-md-lgvregion (204 of 253) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-09-19_22-06-12/tests/Fist/regtest-1-1 Si_1000.inp -0.170183162315E+03 OK ( 0.22 sec) pot_input.inp 0.427871243040E-01 OK ( 0.06 sec) pot_bond.inp 0.183201063777E-01 OK ( 0.14 sec) pot_bend.inp 0.639901811696E-02 OK ( 0.07 sec) pot_ub.inp 0.295925973407E-02 OK ( 0.06 sec) pot_tor.inp 0.118778830725E-01 OK ( 0.07 sec) pot_onfo.inp -0.135101556757E-04 OK ( 0.06 sec) pot_onfo_elec.inp -0.135101556757E-04 OK ( 0.08 sec) gmax.inp -0.108299222629E+01 OK ( 0.11 sec) argon_wildcard.inp -0.209634929499E+00 OK ( 0.13 sec) argon_muc.inp -0.417066334171E+00 OK ( 0.89 sec) argon_muc-r.inp -0.419092358902E+00 OK ( 0.98 sec) argon.inp -0.211229963864E+00 OK ( 0.85 sec) argon_npt.inp -0.205974024480E+00 OK ( 0.78 sec) water_1.inp 0.374760458659E-02 OK ( 1.10 sec) water_1_res_1.inp 0.280676726224E-02 OK ( 0.20 sec) water_1_res_2.inp 0.906352439916E-02 OK ( 0.13 sec) water_1_res_3.inp 0.801094550498E-02 OK ( 0.12 sec) water_2.inp 0.268336530288E-02 OK ( 0.94 sec) water_2_rescaleF.inp 0.938701018854E+00 OK ( 0.87 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-09-19_22-06-12/tests/Fist/regtest-1-1 (194 of 253) done in 15.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-09-19_22-06-12/tests/QMMM/QS/regtest-2-swave (205 of 253) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-09-19_22-06-12/tests/QMMM/QS/regtest-4 crys_per_qmmm.inp -0.08375440741138 OK ( 2.16 sec) crys_per_qmmm_anal.inp -0.03306937253934 OK ( 2.11 sec) crys_per_qmmm_spln.inp -0.03306936689199 OK ( 2.10 sec) crys_per_qmmm_none.inp -0.08375440741159 OK ( 1.28 sec) acn-qmmm-re.inp -14.78512402427680 OK ( 0.65 sec) acn-conn-1.inp -291.98859133984547 OK ( 2.52 sec) wat_nacl.inp -16.691503876247427 OK ( 2.20 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-09-19_22-06-12/tests/QMMM/QS/regtest-4 (193 of 253) done in 16.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-09-19_22-06-12/tests/Fist/regtest-8 (206 of 253) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-09-19_22-06-12/tests/Fist/regtest-14 argon-nve.inp -0.174623742212E+00 OK ( 0.75 sec) argon-nose.inp -0.169562375558E+00 OK ( 1.10 sec) argon-csvr.inp -0.170032262039E+00 OK ( 1.01 sec) argon-gle.inp -0.178882251343E+00 OK ( 0.91 sec) argon-gle_r.inp -0.170320310331E+00 OK ( 1.00 sec) water_mm3.inp 0.003534941656640 OK ( 0.01 sec) lamol.inp 0.808816509404E+00 OK ( 1.84 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 ( 0.01 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 ( 0.03 sec) 12_exvdw_12_exei_list_1_check.inp -3.667038449883563 OK ( 0.02 sec) 12_exvdw_12_exei_list_2.inp 1.750198649929874 OK ( 0.03 sec) 12_exvdw_12_exei_list_2_c.inp 1.750198649929874 OK ( 0.02 sec) 12_exvdw_12_exei_list_empty.inp -3.230293212724743 OK ( 0.03 sec) H2O-1-fues.inp 0.015367750775911 OK ( 0.01 sec) ignore.inp -0.911636536623E-06 OK ( 0.09 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-09-19_22-06-12/tests/Fist/regtest-14 (196 of 253) done in 15.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-09-19_22-06-12/tests/QS/regtest-cdft-2 (207 of 253) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-09-19_22-06-12/tests/QS/regtest-cdft-4-1 HeH-noconstraint.inp -3.01067446615063 OK ( 1.67 sec) HeH-cdft-secant.inp -2.43380161366961 OK ( 2.36 sec) HeH-cdft-broyden-bt1.inp -2.43247404298170 OK ( 4.05 sec) HeH-cdft-broyden-bt2.inp -2.43226496743103 OK ( 3.92 sec) HeH-cdft-broyden-bt1explicit.inp -2.43270789601027 OK ( 2.99 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-09-19_22-06-12/tests/QS/regtest-cdft-4-1 (192 of 253) done in 17.00 sec >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-09-19_22-06-12/tests/QMMM/QS/regtest-gapw C11H24-qmmmgapwall-gauss-0.inp -156.88271046728843 OK ( 2.75 sec) C11H24-qmmmgapw-gauss-0.inp -28.0421973526 OK ( 2.58 sec) H2O-qmmm-gapw-fdbg.inp -16.93909155475111 OK ( 6.88 sec) H2O-qmmm-hfx.inp -0.176043379384E+02 OK ( 6.24 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-09-19_22-06-12/tests/QMMM/QS/regtest-gapw (191 of 253) done in 20.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-09-19_22-06-12/tests/QS/regtest-almo-eda (208 of 253) Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-09-19_22-06-12/tests/Fist/regtest-gauss (209 of 253) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-09-19_22-06-12/tests/Fist/regtest-10 ar3_angvel_zero_000.inp -0.189300330270E-03 OK ( 0.12 sec) ar3_angvel_zero_001.inp -0.281894421237E-03 OK ( 0.20 sec) ar3_angvel_zero_002.inp -0.187969911467E-03 OK ( 0.14 sec) water_2_angvel_zero_000.inp 0.419276310080E-02 OK ( 0.12 sec) water_2_angvel_zero_001.inp 0.434526284501E-02 OK ( 0.21 sec) water_2_angvel_zero_002.inp 0.654998307196E-03 OK ( 0.17 sec) nh3-meta-0.inp 0.110355972496E+00 OK ( 0.60 sec) nh3-meta-1.inp 0.239548069118E-01 OK ( 0.54 sec) nh3-meta-2.inp 0.646119453294E-02 OK ( 0.61 sec) nh3-meta-3.inp 0.256487807803E-02 OK ( 0.52 sec) nh3-meta-4.inp 0.152944525814E-01 OK ( 0.99 sec) c60_pl_pl_angl1_restr.inp -0.148068455776E+02 OK ( 1.43 sec) c60_pl_pl_angl2_restr.inp -0.147676373113E+02 OK ( 1.54 sec) c60_meta_lagr.inp -0.146982914564E+02 OK ( 0.26 sec) 2gly_mtd_rp_dp_rmsd.inp -0.286918916536E+00 OK ( 0.72 sec) 2gly_mtd_rprmsd.inp -0.283975150003E+00 OK ( 0.75 sec) 2gly_mtd_dprmsd.inp -0.287254064957E+00 OK ( 0.75 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-09-19_22-06-12/tests/Fist/regtest-10 (197 of 253) done in 15.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-09-19_22-06-12/tests/SE/regtest-3-3 (210 of 253) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-09-19_22-06-12/tests/QS/regtest-cdft-1 water-noconstraint.inp -17.09249024668621 OK ( 1.96 sec) water-cdft-1.inp 7.980507208154 OK ( 0.42 sec) water-cdft-2.inp 7.980507208154 OK ( 0.41 sec) water-cdft-3.inp 7.980507208154 OK ( 0.41 sec) water-cdft-4.inp 7.980507208154 OK ( 0.47 sec) water-cdft-5.inp 7.980507208154 OK ( 0.42 sec) water-cdft-6.inp 7.980507208154 OK ( 0.42 sec) water-cdft-9.inp 9.993315307080 OK ( 5.18 sec) water-cdft-7.inp 7.895327942825 OK ( 0.39 sec) water-cdft-8.inp 7.980463707323 OK ( 0.41 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-09-19_22-06-12/tests/QS/regtest-cdft-1 (199 of 253) done in 14.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-09-19_22-06-12/tests/QS/regtest-epr-2 (211 of 253) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-09-19_22-06-12/tests/QMMM/SE/regtest_2 nh3_g4x6_excl_mm.inp -0.913069017786E+01 OK ( 0.59 sec) nh3_g4x6_excl_qm.inp -0.913127863162E+01 OK ( 0.74 sec) water_colv_excl_mm.inp -0.128071776255E+02 OK ( 0.75 sec) water_colv_excl_qm.inp -0.128078086386E+02 OK ( 0.75 sec) water_fixd_excl_mm.inp -0.128094856912E+02 OK ( 0.45 sec) water_fixd_excl_qm.inp -0.128087667071E+02 OK ( 0.64 sec) water_g3x3_excl_mm.inp -0.128057061878E+02 OK ( 0.63 sec) water_g3x3_excl_qm.inp -0.128090813557E+02 OK ( 0.75 sec) Si_tersoff_qmmm.inp -3418.06809308956917 OK ( 4.90 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-09-19_22-06-12/tests/QMMM/SE/regtest_2 (200 of 253) done in 13.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-09-19_22-06-12/tests/QS/regtest-ot-1-vib (212 of 253) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-09-19_22-06-12/tests/QS/regtest-chi-1 H2O-chi-gpw-1.inp 0.212696E+03 OK ( 3.18 sec) H2O-chi-gpw-2.inp 0.212696E+03 OK ( 3.20 sec) O2-uks-chi-gpw-1.inp 0.102379E+03 OK ( 6.20 sec) O2-uks-chi-gpw-2.inp 0.102375E+03 OK ( 6.20 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-09-19_22-06-12/tests/QS/regtest-chi-1 (195 of 253) done in 20.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-09-19_22-06-12/tests/QS/regtest-all-electron (213 of 253) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-09-19_22-06-12/tests/QS/regtest-ot-refine h2o_ot_refine_1.inp -17.15555830623746 OK ( 0.78 sec) h2o_ot_refine_2.inp -17.09533893327905 OK ( 0.81 sec) h2o_ot_refine_diis_1.inp -17.16034285286430 OK ( 0.86 sec) h2o_ot_refine_diis_2.inp -17.13286784415028 OK ( 0.88 sec) o2_ot_refine_1.inp -31.50322326962598 OK ( 1.38 sec) o2_ot_refine_2.inp -31.29867256671332 OK ( 1.43 sec) o2_ot_refine_diis_1.inp -31.68975974949755 OK ( 1.60 sec) o2_ot_refine_diis_2.inp -31.26277230138909 OK ( 1.58 sec) ethylene_l1_loc.inp 0.4063601640E+02 OK ( 1.33 sec) o2_ot_refine_roks.inp -31.23722653728790 OK ( 1.37 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-09-19_22-06-12/tests/QS/regtest-ot-refine (198 of 253) done in 16.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-09-19_22-06-12/tests/QS/regtest-hybrid-1 (214 of 253) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-09-19_22-06-12/tests/QS/regtest-gapw-2 Li-ROKS.inp -7.33891040994163 OK ( 1.30 sec) NO2-ROKS.inp -203.77833570926902 OK ( 2.83 sec) C-levelshift.inp -37.44694658478183 OK ( 1.49 sec) H2-pbe-restart-run.inp -0.60698327541571 OK ( 4.55 sec) H2-pbe-restart-rerun.inp -0.60698327541577 OK ( 1.34 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-09-19_22-06-12/tests/QS/regtest-gapw-2 (202 of 253) done in 14.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-09-19_22-06-12/tests/FARMING/regtest-1 (215 of 253) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-09-19_22-06-12/tests/QS/regtest-stress LiH-stress-lda-rks.inp 1.432163E-02 OK ( 3.04 sec) LiH-stress-lda-uks.inp -5.413E-02 OK ( 4.75 sec) LiH-stress-pbe-rks.inp 3.105924E-01 OK ( 4.56 sec) LiH-stress-pbe-uks.inp 1.151E-01 OK ( 7.28 sec) SiC-stress-pbe-nlcc.inp -1.846324E+01 OK ( 3.87 sec) SiC-stress-tpss.inp 1.331451E+00 OK ( 20.54 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-09-19_22-06-12/tests/QS/regtest-stress (179 of 253) done in 47.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-09-19_22-06-12/tests/FE/regtest-1 (216 of 253) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-09-19_22-06-12/tests/QS/regtest-gpw-9 nlcc-mix.inp -18.10962552566769 OK ( 20.04 sec) C2H4_GRRM.inp -13.92453880694773 OK ( 0.32 sec) h2o_GRRM.inp 1465.675518 OK ( 3.22 sec) C2H4_frozen_GRRM.inp -13.92453880694773 OK ( 0.32 sec) h2o_frozen_GRRM.inp 872.277571 OK ( 2.27 sec) C2H4_SCINE.inp -13.13721155240746 OK ( 0.83 sec) h2o_SCINE.inp 1465.675518 OK ( 3.29 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-09-19_22-06-12/tests/QS/regtest-gpw-9 (190 of 253) done in 34.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-09-19_22-06-12/tests/Fist/regtest-9 (217 of 253) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-09-19_22-06-12/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 ( 0.02 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-2020-09-19_22-06-12/tests/Fist/regtest-gauss (209 of 253) done in 9.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-09-19_22-06-12/tests/QS/regtest-ot-refine-3 (218 of 253) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-09-19_22-06-12/tests/QS/regtest-mp2-1 H2O-01.inp -76.263035235008317 OK ( 6.99 sec) Li.inp -7.442887463667491 OK ( 8.69 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-09-19_22-06-12/tests/QS/regtest-mp2-1 (201 of 253) done in 17.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-09-19_22-06-12/tests/Fist/regtest-11 (219 of 253) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-09-19_22-06-12/tests/QS/regtest-md-lgvregion langevin_regions-1.inp -34.28350497030351 OK ( 1.43 sec) langevin_regions-2.inp -34.29678091854544 OK ( 1.45 sec) langevin_regions-3.inp -34.28350497030350 OK ( 1.33 sec) langevin_regions-4.inp -34.28727330166249 OK ( 1.33 sec) langevin_regions-5.inp -34.36743843099493 OK ( 1.96 sec) langevin_regions-6.inp -34.36335813031097 OK ( 1.87 sec) langevin_regions-7.inp -34.37404120268235 OK ( 1.82 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-09-19_22-06-12/tests/QS/regtest-md-lgvregion (204 of 253) done in 14.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-09-19_22-06-12/tests/QS/regtest-as (220 of 253) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-09-19_22-06-12/tests/QMMM/QS/regtest-2-erf H2O-qmmm-gauss-14-geep-2.inp -12.90417644795368 OK ( 0.26 sec) H2O-qmmm-gauss-14-geep-3.inp -12.90712061194751 OK ( 0.25 sec) H2O-qmmm-gauss-14-geep-4.inp -12.90733560860536 OK ( 0.26 sec) H2O-qmmm-gauss-14-geep-5.inp -12.92642686633004 OK ( 0.29 sec) H2O-qmmm-gauss-14-geep-6.inp -12.92230602229218 OK ( 0.25 sec) H2O-qmmm-gauss-14-geep-7.inp -12.91849696652390 OK ( 0.28 sec) H2O-qmmm-gauss-14-geep-8.inp -12.91621682583390 OK ( 0.32 sec) H2O-qmmm-gauss-14-geep-9.inp -12.91437166177298 OK ( 0.30 sec) H2O-qmmm-gauss-14-geep-10.inp -12.91328069124778 OK ( 0.29 sec) H2O-qmmm-gauss-14-geep-11.inp -12.91297474163767 OK ( 0.32 sec) H2O-qmmm-gauss-14-geep-12.inp -12.91332340554065 OK ( 0.44 sec) H2O-qmmm-gauss-14-geep-13.inp -12.91325023092267 OK ( 0.37 sec) H2O-qmmm-gauss-14-geep-14.inp -12.91299456137750 OK ( 0.50 sec) H2O-qmmm-gauss-14-geep-15.inp -12.91325018772543 OK ( 2.02 sec) H2O-qmmm-gauss-14-geep-16.inp -12.91325925145249 OK ( 1.99 sec) H2O-qmmm-gauss-14-geep-17.inp -12.91336718380871 OK ( 2.01 sec) H2O-qmmm-gauss-14-geep-18.inp -12.91336753630215 OK ( 2.62 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-09-19_22-06-12/tests/QMMM/QS/regtest-2-erf (203 of 253) done in 19.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-09-19_22-06-12/tests/QS/regtest-rtp-1 (221 of 253) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-09-19_22-06-12/tests/QS/regtest-cdft-2 HeH-noconstraint.inp -3.01067446615063 OK ( 1.66 sec) He+-noconstraint.inp -2.05007934458370 OK ( 0.42 sec) H-noconstraint.inp -0.45734465780295 OK ( 0.47 sec) HeH-cdft-1.inp 1.200733561962 OK ( 0.34 sec) HeH-cdft-2.inp 1.599542796625 OK ( 0.47 sec) HeH-cdft-3.inp 1.415849431284 OK ( 0.41 sec) HeH-cdft-4.inp 1.707100731286 OK ( 0.48 sec) HeH-cdft-9.inp -0.000000000000 OK ( 0.46 sec) HeH-cdft-5.inp 0.1451730892933 OK ( 0.87 sec) HeH-cdft-6.inp 0.1451730892933 OK ( 0.86 sec) HeH-cdft-7.inp 0.1451730892933 OK ( 0.83 sec) HeH-cdft-8.inp 1.415849431284 OK ( 0.39 sec) HeH-cdft-10.inp -0.000000000000 OK ( 0.58 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-09-19_22-06-12/tests/QS/regtest-cdft-2 (207 of 253) done in 13.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-09-19_22-06-12/tests/Fist/regtest-13 (222 of 253) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-09-19_22-06-12/tests/QS/regtest-almo-eda almo-eda-x.inp -85.963743073054630 OK ( 11.66 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-09-19_22-06-12/tests/QS/regtest-almo-eda (208 of 253) done in 13.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-09-19_22-06-12/tests/QS/regtest-nmr-3 (223 of 253) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-09-19_22-06-12/tests/FARMING/regtest-1 farming-1.inp - OK ( 0.79 sec) farming-2.inp - OK ( 0.70 sec) farming-3.inp - OK ( 0.67 sec) farming-4.inp - OK ( 0.60 sec) farming-5.inp - OK ( 0.76 sec) farming-6.inp - OK ( 0.67 sec) farming-7.inp - OK ( 0.64 sec) farming-8.inp - OK ( 0.66 sec) farming-9.inp - OK ( 0.16 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-09-19_22-06-12/tests/FARMING/regtest-1 (215 of 253) done in 9.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-09-19_22-06-12/tests/NEB/regtest-2 (224 of 253) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-09-19_22-06-12/tests/QMMM/QS/regtest-2-swave H2O-qmmm-gauss-14-geep-2.inp -12.90734521129395 OK ( 0.24 sec) H2O-qmmm-gauss-14-geep-3.inp -12.91283408328613 OK ( 0.25 sec) H2O-qmmm-gauss-14-geep-4.inp -12.91058208429052 OK ( 0.24 sec) H2O-qmmm-gauss-14-geep-5.inp -12.94682754743867 OK ( 0.23 sec) H2O-qmmm-gauss-14-geep-6.inp -12.92452860732479 OK ( 0.26 sec) H2O-qmmm-gauss-14-geep-7.inp -12.92123918723141 OK ( 0.28 sec) H2O-qmmm-gauss-14-geep-8.inp -12.91960951300648 OK ( 0.26 sec) H2O-qmmm-gauss-14-geep-9.inp -12.91867786989873 OK ( 0.32 sec) H2O-qmmm-gauss-14-geep-10.inp -12.91834967973300 OK ( 0.30 sec) H2O-qmmm-gauss-14-geep-11.inp -12.91820135887318 OK ( 0.39 sec) H2O-qmmm-gauss-14-geep-12.inp -12.91847144759366 OK ( 0.26 sec) H2O-qmmm-gauss-14-geep-13.inp -12.91841635715764 OK ( 0.42 sec) H2O-qmmm-gauss-14-geep-14.inp -12.91812153531197 OK ( 0.33 sec) H2O-qmmm-gauss-14-geep-15.inp -12.91839103490551 OK ( 0.41 sec) H2O-qmmm-gauss-14-geep-16.inp -12.91855954616096 OK ( 0.54 sec) H2O-qmmm-gauss-14-geep-17.inp -12.91861259601243 OK ( 0.73 sec) H2O-qmmm-gauss-14-geep-18.inp -12.91839462798297 OK ( 5.21 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-09-19_22-06-12/tests/QMMM/QS/regtest-2-swave (205 of 253) done in 16.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-09-19_22-06-12/tests/QS/regtest-cdft-3-1 (225 of 253) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-09-19_22-06-12/tests/Fist/regtest-11 H2O-32_NVT_CSVR_gen1.inp -0.609208076083E+00 OK ( 0.29 sec) H2O-32_NVT_CSVR_gen2.inp -0.532133592588E+00 OK ( 0.25 sec) H2O-32_NVT_CSVR_gen3.inp -0.500113893497E+00 OK ( 0.25 sec) H2O-32_NVT_NOSE_gen_noCNS0.inp -0.492823650978E+00 OK ( 0.24 sec) H2O-32_NVT_CSVR_gen_noCNS1.inp -0.509272888286E+00 OK ( 0.27 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 ( 0.28 sec) H2O-32_NVT_CSVR_gen_noCNS2_R.inp -0.448996689945E+00 OK ( 0.22 sec) H2O-32_NVT_NOSE_gen_noCNS1.inp -0.495791635301E+00 OK ( 0.27 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 ( 0.33 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 ( 0.27 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-09-19_22-06-12/tests/Fist/regtest-11 (219 of 253) done in 8.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-09-19_22-06-12/tests/QS/regtest-mom-1 (226 of 253) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-09-19_22-06-12/tests/Fist/regtest-8 G87.inp -0.145433971013E+01 OK ( 2.90 sec) G87_2.inp -0.145433971013E+01 OK ( 2.99 sec) G96.inp -0.136974966200E+01 OK ( 2.90 sec) G96_ei_scale.inp -0.145768067252E+01 OK ( 2.88 sec) water.inp -0.217671791223E-04 OK ( 0.97 sec) water_vel.inp 0.326955141887E-03 OK ( 0.83 sec) water_2.inp 0.210987116850E-02 OK ( 0.96 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-09-19_22-06-12/tests/Fist/regtest-8 (206 of 253) done in 17.00 sec >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-09-19_22-06-12/tests/Fist/regtest-9 H2O-32_NVT_CSVR_globF.inp -0.594494369558E+00 OK ( 0.49 sec) H2O-32_NVT_CSVR_glob.inp -0.606158760439E+00 OK ( 0.26 sec) H2O-32_NVT_CSVR_globR.inp -0.594494370364E+00 OK ( 0.27 sec) H2O-32_NVT_CSVR_massF.inp -0.403115665698E+00 OK ( 0.54 sec) H2O-32_NVT_CSVR_mass.inp -0.441280362084E+00 OK ( 0.42 sec) H2O-32_NVT_CSVR_massR.inp -0.403115665698E+00 OK ( 0.32 sec) H2O-32_NVT_CSVR_molF.inp -0.606477300601E+00 OK ( 0.51 sec) H2O-32_NVT_CSVR_mol.inp -0.608903932690E+00 OK ( 0.30 sec) H2O-32_NVT_CSVR_molR.inp -0.606477301121E+00 OK ( 0.23 sec) H2O-32_NPT_CVSR.inp -0.599486060226E+00 OK ( 0.33 sec) H2O-32_NPT_CVSR_R.inp -0.603458129778E+00 OK ( 0.28 sec) H2O-32_NPT_CVSR_NOSE.inp -0.598703932963E+00 OK ( 0.36 sec) H2O-32_NPT_CVSR_NOSE_R.inp -0.609158139561E+00 OK ( 0.32 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-09-19_22-06-12/tests/Fist/regtest-9 (217 of 253) done in 8.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-09-19_22-06-12/tests/NEB/regtest-1 (227 of 253) Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-09-19_22-06-12/tests/QS/regtest-pao-3 (228 of 253) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-09-19_22-06-12/tests/QS/regtest-ot-refine-3 h2o_ot_lwdn_on_the_fly_l1.inp -17.13045715683763 OK ( 0.49 sec) h2o_ot_poly_on_the_fly_l1.inp -17.13045715683762 OK ( 0.50 sec) o2_ot_lwdn_on_the_fly_l1.inp -31.70815200232668 OK ( 0.80 sec) o2_ot_poly_on_the_fly_l1.inp -31.70815200232667 OK ( 0.84 sec) h2o_ot_refine_3.inp -17.08884672065212 OK ( 0.34 sec) h2o_ot_refine_4.inp -17.11857283464188 OK ( 0.32 sec) o2_ot_refine_3.inp -31.60858514413141 OK ( 0.49 sec) o2_ot_refine_4.inp -31.58768162895718 OK ( 0.46 sec) h2o_ot_precond_1.inp -16.05766867329444 OK ( 0.16 sec) h2o_ot_precond_2.inp -16.06790080254977 OK ( 0.14 sec) h2o_ot_precond_3.inp -16.02559849783372 OK ( 0.20 sec) h2o_ot_precond_4.inp -15.85782186391534 OK ( 0.16 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-09-19_22-06-12/tests/QS/regtest-ot-refine-3 (218 of 253) done in 9.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-09-19_22-06-12/tests/optimize_input/regtest-1 (229 of 253) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-09-19_22-06-12/tests/SE/regtest-3-3 wfn_ex1.inp -636.12635377880827 OK ( 1.94 sec) wfn_ex2.inp -636.12635360968102 OK ( 1.62 sec) wfn_ex3.inp -636.12635356504290 OK ( 1.85 sec) wfn_ex4.inp -636.12635359101057 OK ( 2.14 sec) H2O-4.inp -636.04298707838768 OK ( 3.02 sec) LiH.inp 1.045281E+01 OK ( 1.05 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-09-19_22-06-12/tests/SE/regtest-3-3 (210 of 253) done in 14.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-09-19_22-06-12/tests/QS/regtest-spin-spin-1 (230 of 253) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-09-19_22-06-12/tests/QS/regtest-all-electron H2O-xrd.inp -9.9999991403 OK ( 1.75 sec) H2O-rhotot-cube.inp -9.9999990366 OK ( 2.46 sec) NO2-rhotot-cube.inp -1.0000002244 OK ( 6.80 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-09-19_22-06-12/tests/QS/regtest-all-electron (213 of 253) done in 12.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-09-19_22-06-12/tests/QS/regtest-properties/resp (231 of 253) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-09-19_22-06-12/tests/QS/regtest-epr-2 NO2-EPR-1.inp -0.344563E-02 OK ( 6.64 sec) NO2-EPR-2.inp -0.252817E-02 OK ( 2.37 sec) NO2-EPR-3.inp -0.358602E-02 OK ( 3.24 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-09-19_22-06-12/tests/QS/regtest-epr-2 (211 of 253) done in 14.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-09-19_22-06-12/tests/QS/regtest-nmr-2 (232 of 253) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-09-19_22-06-12/tests/QS/regtest-hybrid-1 H2O-hybrid-bhandh.inp -75.90482120088569 OK ( 3.02 sec) H2O-hybrid-bhandhlyp.inp -76.33558053104147 OK ( 2.76 sec) H2O-hybrid-pbe0.inp -76.31995335312662 OK ( 2.88 sec) H2O-hybrid-b3lyp.inp -76.37338940401850 OK ( 2.70 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-09-19_22-06-12/tests/QS/regtest-hybrid-1 (214 of 253) done in 13.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-09-19_22-06-12/tests/SE/regtest-3-1 (233 of 253) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-09-19_22-06-12/tests/optimize_input/regtest-1 argon-ref.inp - OK ( 0.09 sec) driver.inp 0.1072347063760515E+03 OK ( 0.34 sec) driver-restart.inp 0.1076965059321603E+03 OK ( 0.64 sec) driver-stride.inp 0.1072343388958498E+03 OK ( 0.22 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-09-19_22-06-12/tests/optimize_input/regtest-1 (229 of 253) done in 3.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-09-19_22-06-12/tests/Fist/regtest-field (234 of 253) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-09-19_22-06-12/tests/QS/regtest-rtp-1 H2plus-rtp.inp -0.52809706564980 OK ( 1.56 sec) H2plus-rtp-1.inp -0.52809706564980 OK ( 0.77 sec) H2-rtp.inp -0.90223968349591 OK ( 0.92 sec) H2-emd.inp -0.902240019418E+00 OK ( 1.30 sec) H2plus-emd-1.inp -0.650541653984E+00 OK ( 0.94 sec) H2plus-emd.inp -0.640455127882E+00 OK ( 1.53 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-09-19_22-06-12/tests/QS/regtest-rtp-1 (221 of 253) done in 10.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-09-19_22-06-12/tests/FE/regtest-3 (235 of 253) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-09-19_22-06-12/tests/QS/regtest-as h2o.inp -17.12434837130649 OK ( 1.95 sec) be.inp -14.49107600944465 OK ( 8.20 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-09-19_22-06-12/tests/QS/regtest-as (220 of 253) done in 12.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-09-19_22-06-12/tests/QS/regtest-optbas (236 of 253) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-09-19_22-06-12/tests/Fist/regtest-field efield.inp - OK ( 0.17 sec) dfield.inp - OK ( 0.08 sec) efield_md.inp 0.374760458659E-02 OK ( 0.86 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-09-19_22-06-12/tests/Fist/regtest-field (234 of 253) done in 3.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-09-19_22-06-12/tests/QS/regtest-linearscaling (237 of 253) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-09-19_22-06-12/tests/QS/regtest-pao-3 He_ref.inp -2.889334869153342 OK ( 0.82 sec) He_pao_initguess_exp.inp -2.888972913350785 OK ( 0.50 sec) He_pao_initguess_fock.inp -2.888972913350785 OK ( 0.55 sec) He_pao_initguess_rotinv.inp -2.888972913350785 OK ( 0.48 sec) He_pao_initguess_gth.inp -2.888972913350785 OK ( 0.55 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-09-19_22-06-12/tests/QS/regtest-pao-3 (228 of 253) done in 5.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-09-19_22-06-12/tests/SWARM/regtest-glbopt-1 (238 of 253) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-09-19_22-06-12/tests/SE/regtest-3-1 H2O-MNDO-2.inp -351.42145109555827 OK ( 0.32 sec) H-0.inp -0.319258384771667 OK ( 0.06 sec) H2-0.inp -0.993280881213762 OK ( 0.14 sec) H2.inp -0.037305167769230 OK ( 0.14 sec) H2O-MNDO.inp -12.913048351744973 OK ( 0.60 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-09-19_22-06-12/tests/SE/regtest-3-1 (233 of 253) done in 3.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-09-19_22-06-12/tests/TAMC/regtest (239 of 253) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-09-19_22-06-12/tests/NEB/regtest-1 2gly_B-NEB.inp -0.25722568775121 OK ( 1.09 sec) 2gly_CI-NEB.inp -0.18925537289845 OK ( 1.02 sec) 2gly_EB-NEB.inp 49.32408422891560 OK ( 1.18 sec) 2gly_IT-NEB.inp 0.38518828458658 OK ( 0.84 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-09-19_22-06-12/tests/NEB/regtest-1 (227 of 253) done in 6.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-09-19_22-06-12/tests/QS (240 of 253) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-09-19_22-06-12/tests/NEB/regtest-2 2gly_DIIS-OEP-NEB.inp -1.27851383604438 OK ( 1.18 sec) 2gly_DIIS-NEB.inp -2.62726002522031 OK ( 1.00 sec) 2gly_DIIS-SD-NEB.inp -0.92697352460278 OK ( 0.87 sec) 2gly_DIIS-SD-2.inp -1.06490775790861 OK ( 1.16 sec) 2gly_DIIS-DNEB.inp -1.91989337360325 OK ( 1.32 sec) 2gly_DIIS-SM.inp 1.75820641299428 OK ( 1.24 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-09-19_22-06-12/tests/NEB/regtest-2 (224 of 253) done in 9.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-09-19_22-06-12/tests/NEB/regtest-3 (241 of 253) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-09-19_22-06-12/tests/QS/regtest-spin-spin-1 ch4-gapw-issc-1.inp - OK ( 0.77 sec) ch4-gapw-issc-2.inp 0.1124123675279339E+01 OK ( 0.95 sec) no-gapw-issc-1.inp 0.2411285287431662E+03 OK ( 0.97 sec) nh3-issc-op-1.inp 0.1840828423510557E+02 OK ( 0.38 sec) ch4-gapw-issc-pso-1.inp 0.386542E+01 OK ( 0.80 sec) he-polar-1.inp 0.136258E+02 OK ( 0.28 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-09-19_22-06-12/tests/QS/regtest-spin-spin-1 (230 of 253) done in 7.00 sec >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-09-19_22-06-12/tests/Fist/regtest-13 pc-222.inp -0.176219641248E+02 OK ( 7.04 sec) check_ex_14.inp 0.005020140884419 OK ( 0.06 sec) test_ex_14.inp 0.005020140884419 OK ( 0.06 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 ( 0.01 sec) SF6_auto_excl.inp 0.036554090374405 OK ( 0.01 sec) SF6_topo_excl.inp 0.050504879801888 OK ( 0.01 sec) Pt_1H2O_eam_tersoff.inp -0.323317211983553 OK ( 0.04 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-09-19_22-06-12/tests/Fist/regtest-13 (222 of 253) done in 11.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-09-19_22-06-12/tests/QS/regtest-lsroks (242 of 253) Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-09-19_22-06-12/tests/QMMM/QS/regtest-lrigpw (243 of 253) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-09-19_22-06-12/tests/QS/regtest-cdft-3-1 HeH-noconstraint.inp -3.01067446615063 OK ( 1.53 sec) HeH-cdft-state-1.inp 0.048406444561 OK ( 2.19 sec) HeH-cdft-state-2-reversed.inp -1.819391902442 OK ( 2.46 sec) HeH-mixed-cdft-reversed-1.inp 616.641603572098 OK ( 0.66 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-09-19_22-06-12/tests/QS/regtest-cdft-3-1 (225 of 253) done in 9.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-09-19_22-06-12/tests/FE/regtest-2 (244 of 253) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-09-19_22-06-12/tests/QS/regtest-linearscaling test-shrt.inp - OK ( 0.54 sec) w3-filter.inp -51.14051793253809 OK ( 1.03 sec) w3-filter-2.inp -78.30555080313954 OK ( 0.40 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-09-19_22-06-12/tests/QS/regtest-linearscaling (237 of 253) done in 4.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-09-19_22-06-12/tests/QS/regtest-fftw (245 of 253) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-09-19_22-06-12/tests/FE/regtest-1 Solv_alch_chng.inp -0.736767743388E+01 OK ( 5.11 sec) Solv_alch_chng_dist.inp -0.736767743388E+01 OK ( 5.08 sec) Solv_alch_chng_simpl.inp -0.736767743388E+01 OK ( 5.27 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-09-19_22-06-12/tests/FE/regtest-1 (216 of 253) done in 17.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-09-19_22-06-12/tests/ATOM/regtest-libxc (246 of 253) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-09-19_22-06-12/tests/QS/regtest-mom-1 h2o_pbe_gs.inp -17.22362524418271 OK ( 0.84 sec) h2o_pbe_mom_s1.inp -16.95846444426297 OK ( 0.79 sec) h2o_pbe_mom_s2.inp -16.85959056543649 OK ( 0.97 sec) h2o_pbe_mom_s3.inp -16.81975343065702 OK ( 0.87 sec) h2o_pbe_t1.inp -16.96729857610811 OK ( 1.07 sec) h2o_pbe_mom_t2.inp -16.87080862224982 OK ( 0.84 sec) h2o_pbe_mom_t3.inp -16.82720533371020 OK ( 0.94 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-09-19_22-06-12/tests/QS/regtest-mom-1 (226 of 253) done in 9.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-09-19_22-06-12/tests/QS/regtest-sto (247 of 253) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-09-19_22-06-12/tests/QS/regtest-nmr-3 ch2o-nmr-nics-1.inp 0.189644E+04 OK ( 5.92 sec) h2o-nmr-nics-1.inp 0.624978E+02 OK ( 3.06 sec) no-gapw-nics.inp 0.165144E+05 OK ( 1.51 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-09-19_22-06-12/tests/QS/regtest-nmr-3 (223 of 253) done in 13.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-09-19_22-06-12/tests/QS/regtest-ri-laplace-mp2-cubic (248 of 253) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-09-19_22-06-12/tests/ATOM/regtest-libxc C_tpss_libxc.inp -37.642908568791 OK ( 0.32 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-09-19_22-06-12/tests/ATOM/regtest-libxc (246 of 253) done in 2.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-09-19_22-06-12/tests/QS/regtest-dm-ls-scf-4 (249 of 253) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-09-19_22-06-12/tests/QMMM/QS/regtest-lrigpw C11H24-qmmm-gauss-0-lrigpw.inp -28.00745026097317 OK ( 1.52 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-09-19_22-06-12/tests/QMMM/QS/regtest-lrigpw (243 of 253) done in 3.00 sec >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-09-19_22-06-12/tests/NEB/regtest-3 2gly_IT-NEB.inp -0.25218198664306 OK ( 0.79 sec) 2gly_IT-NEB-res.inp 0.38518828458657 OK ( 0.86 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-09-19_22-06-12/tests/NEB/regtest-3 (241 of 253) done in 3.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-09-19_22-06-12/tests/QS/regtest-almo-trustr (250 of 253) Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-09-19_22-06-12/tests/QS/regtest-nlmo (251 of 253) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-09-19_22-06-12/tests/SWARM/regtest-glbopt-1 LJ10_minhop_1.inp -0.26595092E-01 OK ( 0.29 sec) LJ10_minhop_2.inp -0.28422124E-01 OK ( 0.19 sec) LJ10_mincrawl_1.inp -0.28421604E-01 OK ( 2.99 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-09-19_22-06-12/tests/SWARM/regtest-glbopt-1 (238 of 253) done in 5.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-09-19_22-06-12/tests/QS/regtest-hfx-ri (252 of 253) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-09-19_22-06-12/tests/QS/regtest-lsroks O2.inp -31.43642997434278 OK ( 2.36 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-09-19_22-06-12/tests/QS/regtest-lsroks (242 of 253) done in 3.00 sec >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-09-19_22-06-12/tests/QS/regtest-fftw H2-big-1.inp -28.149134408983702 OK ( 1.46 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-09-19_22-06-12/tests/QS/regtest-fftw (245 of 253) done in 2.00 sec >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-09-19_22-06-12/tests/QS/regtest-properties/resp CH3OH_nonperiodic.inp 4.418290 OK ( 0.52 sec) CH3OH_periodic.inp 2.456029 OK ( 0.40 sec) graphite.inp -1.073313 OK ( 2.69 sec) CH3OH_periodic_repeat.inp -4.871712 OK ( 0.46 sec) graphite_REPEAT.inp 0.006058 OK ( 2.62 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-09-19_22-06-12/tests/QS/regtest-properties/resp (231 of 253) done in 9.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-09-19_22-06-12/tests/Fist/regtest-gal19 (253 of 253) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-09-19_22-06-12/tests/TAMC/regtest dimer.inp -31.336010770446290 OK ( 4.85 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-09-19_22-06-12/tests/TAMC/regtest (239 of 253) done in 6.00 sec >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-09-19_22-06-12/tests/FE/regtest-3 Solv_alch_chng.inp -0.729721409708E+01 OK ( 3.64 sec) Solv_alch_chng_res.inp -0.714137181196E+01 OK ( 2.39 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-09-19_22-06-12/tests/FE/regtest-3 (235 of 253) done in 7.00 sec >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-09-19_22-06-12/tests/FE/regtest-2 Solv_alch_chng.inp -0.732003926645E+01 OK ( 3.23 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-09-19_22-06-12/tests/FE/regtest-2 (244 of 253) done in 5.00 sec >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-09-19_22-06-12/tests/QS/regtest-ot-1-vib H2O-VIB-MS-INT-1.inp 0.010078 OK ( 1.48 sec) H2O-VIB-MS-INT-2.inp 0.010078 OK ( 1.49 sec) vib-mixed.inp 2160.693948 OK ( 3.13 sec) dip-mixed.inp -17.248506334913056 OK ( 0.81 sec) vib-int-mixed.inp 2284.489403 OK ( 13.57 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-09-19_22-06-12/tests/QS/regtest-ot-1-vib (212 of 253) done in 23.00 sec >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-09-19_22-06-12/tests/Fist/regtest-gal19 test_gal.inp -2.717713309171459 OK ( 1.18 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-09-19_22-06-12/tests/Fist/regtest-gal19 (253 of 253) done in 2.00 sec >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-09-19_22-06-12/tests/QS/regtest-optbas H2O-ref.inp -17.02896604845320 OK ( 1.62 sec) opt-1.inp -.46916008E+03 OK ( 4.56 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-09-19_22-06-12/tests/QS/regtest-optbas (236 of 253) done in 7.00 sec >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-09-19_22-06-12/tests/QS/regtest-nmr-2 He_nmr_full.inp 0.198893E+03 OK ( 8.36 sec) he2_bug_disp.inp 0.144732E+03 OK ( 0.96 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-09-19_22-06-12/tests/QS/regtest-nmr-2 (232 of 253) done in 10.00 sec >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-09-19_22-06-12/tests/QS C.inp -5.33863059845549 OK ( 5.95 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-09-19_22-06-12/tests/QS (240 of 253) done in 7.00 sec >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-09-19_22-06-12/tests/QS/regtest-sto H2O_t1.inp -75.65968909945678 OK ( 3.43 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-09-19_22-06-12/tests/QS/regtest-sto (247 of 253) done in 5.00 sec >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-09-19_22-06-12/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-2020-09-19_22-06-12/tests/QS/regtest-hfx-ri (252 of 253) done in 6.00 sec >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-09-19_22-06-12/tests/QS/regtest-dm-ls-scf-4 H2O-dft-ls-DEFAULTS.inp -17.031737705911041 OK ( 0.76 sec) H2O-dft-ls-NEWTONSCHULZ.inp -17.031737705911041 OK ( 0.78 sec) H2O-dft-ls-PROOT3.inp -17.031737715858675 OK ( 0.63 sec) H2O-dft-ls-PROOT4.inp -17.031737702676622 OK ( 0.57 sec) H2O-dft-ls-PROOT5.inp -17.031737600350901 OK ( 0.57 sec) H2O-dft-ls-NEWTONSCHULZ3.inp -17.031737706154921 OK ( 0.59 sec) H2O-dft-ls-NEWTONSCHULZ4.inp -17.031737706154914 OK ( 0.56 sec) H2O-dft-ls-NEWTONSCHULZ5.inp -17.031737706154914 OK ( 0.56 sec) H2O-dft-ls-NEWTONSCHULZ6.inp -17.031737706154839 OK ( 0.56 sec) H2O-dft-ls-NEWTONSCHULZ7.inp -17.031737706161355 OK ( 0.56 sec) H2O-dft-ls-NEWTONSCHULZ-SYMMETRIC.inp -17.031737705911041 OK ( 0.55 sec) H2O-dft-ls-SUBMATRIX-NS.inp -17.031737705911041 OK ( 0.57 sec) H2O-dft-ls-SUBMATRIX-NS3.inp -17.031737706154914 OK ( 0.56 sec) H2O-dft-ls-SUBMATRIX-DIRECT.inp -17.031737706154917 OK ( 0.56 sec) H2O-dft-ls-SUBMATRIX-DIRECT-MUADJ.inp -17.031737706154914 OK ( 0.55 sec) H2O-dft-ls-SUBMATRIX-DIRECT-MUADJ-LOWMEM.inp -17.031737706154921 OK ( 0.56 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-09-19_22-06-12/tests/QS/regtest-dm-ls-scf-4 (249 of 253) done in 13.00 sec >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-09-19_22-06-12/tests/QS/regtest-nlmo pipek_C6H6.inp 177.2020586602 OK ( 8.31 sec) Si-nlmos.inp 118.5296581662 OK ( 7.94 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-09-19_22-06-12/tests/QS/regtest-nlmo (251 of 253) done in 18.00 sec >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-09-19_22-06-12/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-2020-09-19_22-06-12/tests/QS/regtest-ri-laplace-mp2-cubic (248 of 253) done in 26.00 sec >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-09-19_22-06-12/tests/QS/regtest-almo-trustr BN-cg.inp -101.701385725781748 OK ( 9.35 sec) FHchain-dogleg.inp -99.282984855903322 OK ( 19.64 sec) water-ionic-md-cauchy.inp -33.942337065602956 OK ( 3.37 sec) ice-block-diag-trustr.inp -137.557304501041500 OK ( 12.55 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-09-19_22-06-12/tests/QS/regtest-almo-trustr (250 of 253) done in 47.00 sec -------------------------------------------------------------------------- xxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxx /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-09-19_22-06-12/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 0x7f97837bcea7 in ??? #1 0x7f97837bc0dd in ??? #2 0x7f9782c09fcf in ??? #3 0x7f9782c09f47 in ??? #4 0x7f9782c0b8b0 in ??? #5 0x7f9782c54906 in ??? #6 0x7f9782c5b979 in ??? #7 0x7f9782c5bc1d in ??? #8 0x7f9782c5f847 in ??? #9 0x7f9782c6235c in ??? #10 0x55eacd094c10 in __dbcsr_tensor_split_MOD_dbcsr_t_split_blocks_generic at /workspace/cp2k/exts/dbcsr/src/tensors/dbcsr_tensor_split.F:195 #11 0x55eacd09a093 in __dbcsr_tensor_split_MOD_dbcsr_t_make_compatible_blocks at /workspace/cp2k/exts/dbcsr/src/tensors/dbcsr_tensor_split.F:602 #12 0x55eacd02e794 in dbcsr_t_copy_expert at /workspace/cp2k/exts/dbcsr/src/tensors/dbcsr_tensor.F:208 #13 0x55eacd050d7c in __dbcsr_tensor_MOD_dbcsr_t_copy at /workspace/cp2k/exts/dbcsr/src/tensors/dbcsr_tensor.F:135 #14 0x55eacc56be40 in __mp2_integrals_MOD_mp2_ri_gpw_compute_in at /workspace/cp2k/src/mp2_integrals.F:887 #15 0x55eacc4354fb in __mp2_gpw_MOD_mp2_gpw_main at /workspace/cp2k/src/mp2_gpw.F:424 #16 0x55eacc3a658b in __mp2_MOD_mp2_main at /workspace/cp2k/src/mp2.F:692 #17 0x55eacb940d46 in __qs_energy_MOD_qs_energies at /workspace/cp2k/src/qs_energy.F:91 #18 0x55eacb278c57 in __qs_force_MOD_qs_calc_energy_force at /workspace/cp2k/src/qs_force.F:116 #19 0x55eacb20bc13 in __force_env_methods_MOD_force_env_calc_energy_force at /workspace/cp2k/src/force_env_methods.F:270 #20 0x55eacae6548c in cp2k_run at /workspace/cp2k/src/start/cp2k_runs.F:337 #21 0x55eacae66e94 in __cp2k_runs_MOD_run_input at /workspace/cp2k/src/start/cp2k_runs.F:975 #22 0x55eacae44bae in cp2k at /workspace/cp2k/src/start/cp2k.F:337 #23 0x55eacae1583e 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-2020-09-19_22-06-12/QS/regtest-rpa-lr/H2O-ri-rpa-lr-mme.inp.out Core Hamiltonian energy: 12.85053963229748 Hartree energy: 18.31208232793439 Exchange-correlation energy: 0.00000000000000 Hartree-Fock Exchange energy: -3.94580629020124 Total energy: -16.85073465200363 !-----------------------------------------------------------------------------! 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 0x7fadf49c0ea7 in ??? #1 0x7fadf49c00dd in ??? #2 0x7fadf3e0dfcf in ??? #3 0x5583064890be in __dbcsr_array_list_methods_MOD_get_array_elements at /workspace/cp2k/exts/dbcsr/src/tensors/dbcsr_array_list_methods.F:75 #4 0x5583064a7d6f in __dbcsr_tensor_types_MOD_tas_blk_size_t at /workspace/cp2k/exts/dbcsr/src/tensors/dbcsr_tensor_types.F:369 #5 0x558306625deb in __dbcsr_tas_mm_MOD_dbcsr_tas_result_index at /workspace/cp2k/exts/dbcsr/src/tas/dbcsr_tas_mm.F:1410 #6 0x558306621785 in __dbcsr_tas_mm_MOD_dbcsr_tas_multiply at /workspace/cp2k/exts/dbcsr/src/tas/dbcsr_tas_mm.F:260 #7 0x5583064555f6 in dbcsr_t_contract_expert at /workspace/cp2k/exts/dbcsr/src/tensors/dbcsr_tensor.F:911 #8 0x55830645aded in __dbcsr_tensor_MOD_dbcsr_t_contract at /workspace/cp2k/exts/dbcsr/src/tensors/dbcsr_tensor.F:540 #9 0x55830595e7af in contract_b_l at /workspace/cp2k/src/mp2_integrals.F:1082 #10 0x558305972446 in __mp2_integrals_MOD_mp2_ri_gpw_compute_in at /workspace/cp2k/src/mp2_integrals.F:603 #11 0x5583058404fb in __mp2_gpw_MOD_mp2_gpw_main at /workspace/cp2k/src/mp2_gpw.F:424 #12 0x5583057b1a54 in __mp2_MOD_mp2_main at /workspace/cp2k/src/mp2.F:677 #13 0x558304d4bd46 in __qs_energy_MOD_qs_energies at /workspace/cp2k/src/qs_energy.F:91 #14 0x558304683c57 in __qs_force_MOD_qs_calc_energy_force at /workspace/cp2k/src/qs_force.F:116 #15 0x558304616c13 in __force_env_methods_MOD_force_env_calc_energy_force at /workspace/cp2k/src/force_env_methods.F:270 #16 0x55830427048c in cp2k_run at /workspace/cp2k/src/start/cp2k_runs.F:337 #17 0x558304271e94 in __cp2k_runs_MOD_run_input at /workspace/cp2k/src/start/cp2k_runs.F:975 #18 0x55830424fbae in cp2k at /workspace/cp2k/src/start/cp2k.F:337 #19 0x55830422083e 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-2020-09-19_22-06-12/QS/regtest-ri-rpa-rse/Cubic_RPA_RSE_H2.inp.out SCF WAVEFUNCTION OPTIMIZATION Step Update method Time Convergence Total energy Change ------------------------------------------------------------------------------ 1 P_Mix/Diag. 0.40E+00 0.2 0.27016108 -0.9666690877 -9.67E-01 2 P_Mix/Diag. 0.40E+00 0.2 0.15305157 -1.0357498794 -6.91E-02 3 P_Mix/Diag. 0.40E+00 0.2 0.08658244 -1.0760064675 -4.03E-02 4 DIIS/Diag. 0.63E-02 0.2 0.04591391 -1.0998293242 -2.38E-02 5 DIIS/Diag. 0.38E-03 0.2 0.00053578 -1.1352690426 -3.54E-02 6 DIIS/Diag. 0.64E-03 0.2 0.00081376 -1.1352689104 1.32E-07 7 DIIS/Diag. 0.99E-03 0.2 0.00045099 -1.1352686013 3.09E-07 8 DIIS/Diag. 0.87E-04 0.2 0.00004341 -1.1352691252 -5.24E-07 9 DIIS/Diag. 0.18E-07 0.2 9.9264E-09 -1.1352691292 -4.06E-09 *** SCF run converged in 9 steps *** 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: 0.86319391045767 Hartree energy: 1.46478039002675 Exchange-correlation energy: -0.64229551205708 Total energy: -1.13526912923175 !-----------------------------------------------------------------------------! 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 0x7f62b1773ea7 in ??? #1 0x7f62b17730dd in ??? #2 0x7f62b0bc0fcf in ??? #3 0x7f62b0bc0f47 in ??? #4 0x7f62b0bc28b0 in ??? #5 0x7f62b0c0b906 in ??? #6 0x7f62b0c12979 in ??? #7 0x7f62b0c12c1d in ??? #8 0x7f62b0c16847 in ??? #9 0x7f62b0c1935c in ??? #10 0x5649ffccb570 in dbcsr_t_copy_expert at /workspace/cp2k/exts/dbcsr/src/tensors/dbcsr_tensor.F:217 #11 0x5649ffceed7c in __dbcsr_tensor_MOD_dbcsr_t_copy at /workspace/cp2k/exts/dbcsr/src/tensors/dbcsr_tensor.F:135 #12 0x5649ff209e40 in __mp2_integrals_MOD_mp2_ri_gpw_compute_in at /workspace/cp2k/src/mp2_integrals.F:887 #13 0x5649ff0d34fb in __mp2_gpw_MOD_mp2_gpw_main at /workspace/cp2k/src/mp2_gpw.F:424 #14 0x5649ff044a54 in __mp2_MOD_mp2_main at /workspace/cp2k/src/mp2.F:677 #15 0x5649fe5ded46 in __qs_energy_MOD_qs_energies at /workspace/cp2k/src/qs_energy.F:91 #16 0x5649fdf16c57 in __qs_force_MOD_qs_calc_energy_force at /workspace/cp2k/src/qs_force.F:116 #17 0x5649fdea9c13 in __force_env_methods_MOD_force_env_calc_energy_force at /workspace/cp2k/src/force_env_methods.F:270 #18 0x5649fdb0348c in cp2k_run at /workspace/cp2k/src/start/cp2k_runs.F:337 #19 0x5649fdb04e94 in __cp2k_runs_MOD_run_input at /workspace/cp2k/src/start/cp2k_runs.F:975 #20 0x5649fdae2bae in cp2k at /workspace/cp2k/src/start/cp2k.F:337 #21 0x5649fdab383e 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-2020-09-19_22-06-12/QS/regtest-mp2-lr/H2O-ri-mp2-lr-mme.inp.out 000000:000001>> 12 1573 dbcsr_destroy start Hostmem: 127 MB GPUmem: 0 MB 000000:000001>> 13 9287 dbcsr_data_release start Hostmem: 127 MB GPUmem: 0 MB 000000:000001<< 13 9287 dbcsr_data_release 0.000 Hostmem: 127 MB GPUmem: 0 MB 000000:000001<< 12 1573 dbcsr_destroy 0.000 Hostmem: 127 MB GPUmem: 0 MB 000000:000001>> 12 372 mp_comm_free start Hostmem: 127 MB GPUmem: 0 MB 000000:000001<< 12 372 mp_comm_free 0.000 Hostmem: 127 MB GPUmem: 0 MB 000000:000001>> 12 570 mp_sum_l start Hostmem: 127 MB GPUmem: 0 MB 000000:000001<< 12 570 mp_sum_l 0.000 Hostmem: 127 MB GPUmem: 0 MB 000000:000001>> 12 2 dbcsr_tas_mp_comm start Hostmem: 127 MB GPUmem: 0 MB 000000:000001>> 13 8 mp_dims_create start Hostmem: 127 MB GPUmem: 0 MB 000000:000001<< 13 8 mp_dims_create 0.000 Hostmem: 127 MB GPUmem: 0 MB 000000:000001>> 13 9 mp_dims_create start Hostmem: 127 MB GPUmem: 0 MB 000000:000001<< 13 9 mp_dims_create 0.000 Hostmem: 127 MB GPUmem: 0 MB 000000:000001>> 13 150 mp_cart_create start Hostmem: 127 MB GPUmem: 0 MB 000000:000001<< 13 150 mp_cart_create 0.000 Hostmem: 127 MB GPUmem: 0 MB 000000:000001<< 12 2 dbcsr_tas_mp_comm 0.000 Hostmem: 127 MB GPUmem: 0 MB 000000:000001>> 12 10 dbcsr_tas_create_split start Hostmem: 127 MB GPUmem: 0 MB 000000:000001>> 13 10 dbcsr_tas_create_split_rows_or_cols start Hostmem: 127 MB GPUmem: 0 MB 000000:000001>> 14 18 mp_comm_split_direct start Hostmem: 127 MB GPUmem: 0 MB 000000:000001>> 15 31 mp_comm_dup start Hostmem: 127 MB GPUmem: 0 MB 000000:000001<< 15 31 mp_comm_dup 0.000 Hostmem: 127 MB GPUmem: 0 MB 000000:000001<< 14 18 mp_comm_split_direct 0.000 Hostmem: 127 MB GPUmem: 0 MB 000000:000001>> 14 10 mp_bcast_i start Hostmem: 127 MB GPUmem: 0 MB 000000:000001<< 14 10 mp_bcast_i 0.000 Hostmem: 127 MB GPUmem: 0 MB 000000:000001>> 14 151 mp_cart_create start Hostmem: 127 MB GPUmem: 0 MB 000000:000001<< 14 151 mp_cart_create 0.000 Hostmem: 127 MB GPUmem: 0 MB 000000:000001>> 14 373 mp_comm_free start Hostmem: 127 MB GPUmem: 0 MB 000000:000001<< 14 373 mp_comm_free 0.000 Hostmem: 127 MB GPUmem: 0 MB 000000:000001<< 13 10 dbcsr_tas_create_split_rows_or_cols 0.000 Hostmem: 127 MB GPUmem: 0 MB 000000:000001<< 12 10 dbcsr_tas_create_split 0.001 Hostmem: 127 MB GPUmem: 0 MB 000000:000001>> 12 1691 dbcsr_create_new start Hostmem: 127 MB GPUmem: 0 MB 000000:000001>> 13 5530 dbcsr_data_new start Hostmem: 127 MB GPUmem: 0 MB 000000:000001<< 13 5530 dbcsr_data_new 0.000 Hostmem: 127 MB GPUmem: 0 MB 000000:000001>> 13 1691 dbcsr_make_index_exist start Hostmem: 127 MB GPUmem: 0 MB 000000:000001<< 13 1691 dbcsr_make_index_exist 0.000 Hostmem: 127 MB GPUmem: 0 MB 000000:000001<< 12 1691 dbcsr_create_new 0.000 Hostmem: 127 MB GPUmem: 0 MB 000000:000001>> 12 1574 dbcsr_destroy start Hostmem: 127 MB GPUmem: 0 MB 000000:000001>> 13 9288 dbcsr_data_release start Hostmem: 127 MB GPUmem: 0 MB 000000:000001<< 13 9288 dbcsr_data_release 0.000 Hostmem: 127 MB GPUmem: 0 MB 000000:000001<< 12 1574 dbcsr_destroy 0.000 Hostmem: 127 MB GPUmem: 0 MB 000000:000001>> 12 87 mp_sync start Hostmem: 127 MB GPUmem: 0 MB 000000:000001<< 12 87 mp_sync 0.000 Hostmem: 127 MB GPUmem: 0 MB 000000:000001<< 11 2 dbcsr_tas_total 0.081 Hostmem: 127 MB GPUmem: 0 MB 000000:000001<< 10 2 dbcsr_tas_multiply 0.081 Hostmem: 127 MB GPUmem: 0 MB 000000:000001>> 10 18 dbcsr_scale_anytype start Hostmem: 127 MB GPUmem: 0 MB 000000:000001>> 11 5531 dbcsr_data_new start Hostmem: 127 MB GPUmem: 0 MB 000000:000001<< 11 5531 dbcsr_data_new 0.000 Hostmem: 127 MB GPUmem: 0 MB 000000:000001>> 11 1617 dbcsr_iterator_start start Hostmem: 127 MB GPUmem: 0 MB 000000:000001>> 12 1617 dbcsr_iterator_seek start Hostmem: 127 MB GPUmem: 0 MB 000000:000001<< 12 1617 dbcsr_iterator_seek 0.000 Hostmem: 127 MB GPUmem: 0 MB 000000:000001<< 11 1617 dbcsr_iterator_start 0.000 Hostmem: 127 MB GPUmem: 0 MB 000000:000001>> 11 1617 dbcsr_iterator_stop start Hostmem: 127 MB GPUmem: 0 MB 000000:000001>> 12 9289 dbcsr_data_release start Hostmem: 127 MB GPUmem: 0 MB 000000:000001<< 12 9289 dbcsr_data_release 0.000 Hostmem: 127 MB GPUmem: 0 MB 000000:000001<< 11 1617 dbcsr_iterator_stop 0.000 Hostmem: 127 MB GPUmem: 0 MB 000000:000001>> 11 9290 dbcsr_data_release start Hostmem: 127 MB GPUmem: 0 MB 000000:000001<< 11 9290 dbcsr_data_release 0.000 Hostmem: 127 MB GPUmem: 0 MB 000000:000001<< 10 18 dbcsr_scale_anytype 0.001 Hostmem: 127 MB GPUmem: 0 MB 000000:000001>> 10 2 dbcsr_t_copy start Hostmem: 127 MB GPUmem: 0 MB 000000:000001>> 11 1618 dbcsr_iterator_start start Hostmem: 127 MB GPUmem: 0 MB 000000:000001>> 12 1618 dbcsr_iterator_seek start Hostmem: 127 MB GPUmem: 0 MB 000000:000001<< 12 1618 dbcsr_iterator_seek 0.000 Hostmem: 127 MB GPUmem: 0 MB 000000:000001<< 11 1618 dbcsr_iterator_start 0.000 Hostmem: 127 MB GPUmem: 0 MB Program received signal SIGSEGV: Segmentation fault - invalid memory reference. Backtrace for this error: #0 0x7fed2d3dcea7 in ??? #1 0x7fed2d3dc0dd in ??? #2 0x7fed2c829fcf in ??? #3 0x559c2d2318e9 in __dbcsr_tensor_reshape_MOD_dbcsr_t_reshape at /workspace/cp2k/exts/dbcsr/src/tensors/dbcsr_tensor_reshape.F:120 #4 0x559c2d19ba91 in dbcsr_t_copy_expert at /workspace/cp2k/exts/dbcsr/src/tensors/dbcsr_tensor.F:247 #5 0x559c2d1b899b in dbcsr_t_contract_expert at /workspace/cp2k/exts/dbcsr/src/tensors/dbcsr_tensor.F:1036 #6 0x559c2d1bdded in __dbcsr_tensor_MOD_dbcsr_t_contract at /workspace/cp2k/exts/dbcsr/src/tensors/dbcsr_tensor.F:540 #7 0x559c2c6c17af in contract_b_l at /workspace/cp2k/src/mp2_integrals.F:1082 #8 0x559c2c6d5446 in __mp2_integrals_MOD_mp2_ri_gpw_compute_in at /workspace/cp2k/src/mp2_integrals.F:603 #9 0x559c2c5a34fb in __mp2_gpw_MOD_mp2_gpw_main at /workspace/cp2k/src/mp2_gpw.F:424 #10 0x559c2c51458b in __mp2_MOD_mp2_main at /workspace/cp2k/src/mp2.F:692 #11 0x559c2baaed46 in __qs_energy_MOD_qs_energies at /workspace/cp2k/src/qs_energy.F:91 #12 0x559c2b3e6c57 in __qs_force_MOD_qs_calc_energy_force at /workspace/cp2k/src/qs_force.F:116 #13 0x559c2b379c13 in __force_env_methods_MOD_force_env_calc_energy_force at /workspace/cp2k/src/force_env_methods.F:270 #14 0x559c2afd348c in cp2k_run at /workspace/cp2k/src/start/cp2k_runs.F:337 #15 0x559c2afd4e94 in __cp2k_runs_MOD_run_input at /workspace/cp2k/src/start/cp2k_runs.F:975 #16 0x559c2afb2bae in cp2k at /workspace/cp2k/src/start/cp2k.F:337 #17 0x559c2af8383e 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-2020-09-19_22-06-12/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 0.1 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 0.1 0.00053792 -17.1676101999 -1.20E-07 9 DIIS/Diag. 0.87E-04 0.1 0.00005264 -17.1676108474 -6.47E-07 10 DIIS/Diag. 0.32E-05 0.1 0.00000118 -17.1676108513 -3.95E-09 11 DIIS/Diag. 0.62E-06 0.1 0.00000025 -17.1676108513 -3.76E-12 12 DIIS/Diag. 0.25E-06 0.1 0.00000021 -17.1676108513 -7.46E-14 13 DIIS/Diag. 0.31E-06 0.2 0.00000010 -17.1676108513 1.78E-14 14 DIIS/Diag. 0.95E-07 0.2 0.00000001 -17.1676108513 -3.91E-14 *** SCF run converged in 14 steps *** Electronic density on regular grids: -7.9995759013 0.0004240987 Core density on regular grids: 8.0005078388 0.0005078388 Total charge density on r-space grids: 0.0009319375 Total charge density g-space grids: 0.0009319375 Overlap energy of the core charge distribution: 0.00000006273741 Self energy of the core charge distribution: -44.34715499673765 Core Hamiltonian energy: 12.94797343202316 Hartree energy: 18.48444819839356 Exchange-correlation energy: -4.25287754775478 Total energy: -17.16761085133829 !-----------------------------------------------------------------------------! 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 0x7f193c449ea7 in ??? #1 0x7f193c4490dd in ??? #2 0x7f193b896fcf in ??? #3 0x7f193e19b898 in ??? EXIT CODE: 139 MEANING: RUNTIME FAIL xxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxx xxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxx /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-09-19_22-06-12/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 0.3 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 -7.46E-14 13 DIIS/Diag. 0.31E-06 0.2 0.00000010 -17.1676108513 1.78E-14 14 DIIS/Diag. 0.95E-07 0.2 0.00000001 -17.1676108513 -3.91E-14 *** SCF run converged in 14 steps *** Electronic density on regular grids: -7.9995759013 0.0004240987 Core density on regular grids: 8.0005078388 0.0005078388 Total charge density on r-space grids: 0.0009319375 Total charge density g-space grids: 0.0009319375 Overlap energy of the core charge distribution: 0.00000006273741 Self energy of the core charge distribution: -44.34715499673765 Core Hamiltonian energy: 12.94797343202316 Hartree energy: 18.48444819839356 Exchange-correlation energy: -4.25287754775478 Total energy: -17.16761085133829 !-----------------------------------------------------------------------------! 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 0x7f9858668ea7 in ??? #1 0x7f98586680dd in ??? #2 0x7f9857ab5fcf in ??? #3 0x7f985a3ba8bb in ??? EXIT CODE: 139 MEANING: RUNTIME FAIL xxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxx xxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxx /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-09-19_22-06-12/QS/regtest-mp2-grad/H2O_grad_mme.inp.out SCF WAVEFUNCTION OPTIMIZATION Step Update method Time Convergence Total energy Change ------------------------------------------------------------------------------ 1 P_Mix/Diag. 0.40E+00 1.4 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: 12.74056538043802 Hartree energy: 18.38210913985889 Exchange-correlation energy: 0.00000000000000 Hartree-Fock Exchange energy: -3.77929858404535 Total energy: -16.72417444217815 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 0x7f93c2eb4ea7 in ??? #1 0x7f93c2eb40dd in ??? #2 0x7f93c2301fcf in ??? #3 0x7f93c2301f47 in ??? #4 0x7f93c23038b0 in ??? #5 0x7f93c234c906 in ??? #6 0x7f93c2353979 in ??? #7 0x7f93c2353c1d in ??? #8 0x7f93c2357847 in ??? #9 0x7f93c235a35c in ??? #10 0x555f75704319 in dbcsr_t_copy_expert at /workspace/cp2k/exts/dbcsr/src/tensors/dbcsr_tensor.F:206 #11 0x555f75726d7c in __dbcsr_tensor_MOD_dbcsr_t_copy at /workspace/cp2k/exts/dbcsr/src/tensors/dbcsr_tensor.F:135 #12 0x555f74c297d1 in contract_b_l at /workspace/cp2k/src/mp2_integrals.F:1085 #13 0x555f74c3d446 in __mp2_integrals_MOD_mp2_ri_gpw_compute_in at /workspace/cp2k/src/mp2_integrals.F:603 #14 0x555f74b0b4fb in __mp2_gpw_MOD_mp2_gpw_main at /workspace/cp2k/src/mp2_gpw.F:424 #15 0x555f74a7c58b in __mp2_MOD_mp2_main at /workspace/cp2k/src/mp2.F:692 #16 0x555f74016d46 in __qs_energy_MOD_qs_energies at /workspace/cp2k/src/qs_energy.F:91 #17 0x555f7394b46d in qs_forces at /workspace/cp2k/src/qs_force.F:208 #18 0x555f7394edc7 in __qs_force_MOD_qs_calc_energy_force at /workspace/cp2k/src/qs_force.F:113 #19 0x555f738e1c13 in __force_env_methods_MOD_force_env_calc_energy_force at /workspace/cp2k/src/force_env_methods.F:270 #20 0x555f73731381 in cp_eval_at_ at /workspace/cp2k/src/motion/gopt_f77_methods.F:139 #21 0x555f736441c2 in __bfgs_optimizer_MOD_geoopt_bfgs at /workspace/cp2k/src/motion/bfgs_optimizer.F:269 #22 0x555f73682c56 in cp_geo_opt_low at /workspace/cp2k/src/motion/geo_opt.F:180 #23 0x555f73682c56 in __geo_opt_MOD_cp_geo_opt at /workspace/cp2k/src/motion/geo_opt.F:93 #24 0x555f73539dc2 in cp2k_run at /workspace/cp2k/src/start/cp2k_runs.F:347 #25 0x555f7353ce94 in __cp2k_runs_MOD_run_input at /workspace/cp2k/src/start/cp2k_runs.F:975 #26 0x555f7351abae in cp2k at /workspace/cp2k/src/start/cp2k.F:337 #27 0x555f734eb83e 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-2020-09-19_22-06-12/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 0.1 0.00062448 -31.2943884163 -5.33E-07 17 DIIS/Diag. 0.24E-03 0.1 0.00007946 -31.2943888876 -4.71E-07 18 DIIS/Diag. 0.23E-03 0.1 0.00005660 -31.2943889360 -4.84E-08 19 DIIS/Diag. 0.20E-03 0.1 0.00038341 -31.2943888965 3.96E-08 20 DIIS/Diag. 0.15E-03 0.1 0.00047687 -31.2943889700 -7.35E-08 21 DIIS/Diag. 0.86E-04 0.1 0.00026432 -31.2943890549 -8.49E-08 22 DIIS/Diag. 0.70E-04 0.1 0.00015306 -31.2943890865 -3.15E-08 23 DIIS/Diag. 0.64E-04 0.1 0.00003920 -31.2943890976 -1.11E-08 24 DIIS/Diag. 0.36E-04 0.1 0.00006360 -31.2943891014 -3.82E-09 25 DIIS/Diag. 0.27E-04 0.1 0.00002211 -31.2943891051 -3.72E-09 26 DIIS/Diag. 0.22E-04 0.1 0.00000501 -31.2943891073 -2.19E-09 *** SCF run converged in 26 steps *** Electronic density on regular grids: -12.0002084178 -0.0002084178 Core density on regular grids: 11.9999946178 -0.0000053822 Total charge density on r-space grids: -0.0002138000 Total charge density g-space grids: -0.0002138000 Overlap energy of the core charge distribution: 0.00000000000993 Self energy of the core charge distribution: -82.39798537491228 Core Hamiltonian energy: 23.09262122828243 Hartree energy: 34.17323455955561 Exchange-correlation energy: 0.00000000000000 Hartree-Fock Exchange energy: -6.16225952025211 Total energy: -31.29438910731643 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 0x7f4c68579ea7 in ??? #1 0x7f4c685790dd in ??? #2 0x7f4c679c6fcf in ??? #3 0x7f4c679c6f47 in ??? #4 0x7f4c679c88b0 in ??? #5 0x7f4c67a11906 in ??? #6 0x7f4c67a18979 in ??? #7 0x7f4c67a18c1d in ??? #8 0x7f4c67a1c847 in ??? #9 0x7f4c67a1f35c in ??? #10 0x556119d010ef in __dbcsr_ptr_util_MOD_mem_alloc_d at /workspace/cp2k/exts/dbcsr/src/data/dbcsr_ptr_util.F:346 #11 0x556119d010ef in __dbcsr_ptr_util_MOD_ensure_array_size_d at /workspace/cp2k/exts/dbcsr/src/data/dbcsr_ptr_util.F:266 #12 0x556119cf986c in __dbcsr_data_methods_MOD_dbcsr_data_ensure_size at /workspace/cp2k/exts/dbcsr/src/data/dbcsr_data_methods.F:359 #13 0x556119c0507f in __dbcsr_block_access_MOD_dbcsr_reserve_blocks at /workspace/cp2k/exts/dbcsr/src/block/dbcsr_block_access.F:629 #14 0x556119e0f4c8 in __dbcsr_tas_base_MOD_dbcsr_tas_reserve_blocks_index at /workspace/cp2k/exts/dbcsr/src/tas/dbcsr_tas_base.F:772 #15 0x556119cd1a03 in __dbcsr_tensor_block_MOD_dbcsr_t_reserve_blocks_index at /workspace/cp2k/exts/dbcsr/src/tensors/dbcsr_tensor_block.F:302 #16 0x556119132192 in contract_b_l at /workspace/cp2k/src/mp2_integrals.F:1039 #17 0x556119146446 in __mp2_integrals_MOD_mp2_ri_gpw_compute_in at /workspace/cp2k/src/mp2_integrals.F:603 #18 0x5561190144fb in __mp2_gpw_MOD_mp2_gpw_main at /workspace/cp2k/src/mp2_gpw.F:424 #19 0x556118f8558b in __mp2_MOD_mp2_main at /workspace/cp2k/src/mp2.F:692 #20 0x55611851fd46 in __qs_energy_MOD_qs_energies at /workspace/cp2k/src/qs_energy.F:91 #21 0x556117e5446d in qs_forces at /workspace/cp2k/src/qs_force.F:208 #22 0x556117e57dc7 in __qs_force_MOD_qs_calc_energy_force at /workspace/cp2k/src/qs_force.F:113 #23 0x556117deac13 in __force_env_methods_MOD_force_env_calc_energy_force at /workspace/cp2k/src/force_env_methods.F:270 #24 0x556117a4260e in cp2k_run at /workspace/cp2k/src/start/cp2k_runs.F:339 #25 0x556117a45e94 in __cp2k_runs_MOD_run_input at /workspace/cp2k/src/start/cp2k_runs.F:975 #26 0x556117a23bae in cp2k at /workspace/cp2k/src/start/cp2k.F:337 #27 0x5561179f483e 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-2020-09-19_22-06-12/QS/regtest-mp2-stress/H2O_stress_numdiag_mme.inp.out 11 DIIS/Diag. 0.56E-05 0.0 0.00000608 -16.6368559543 -5.89E-08 12 DIIS/Diag. 0.28E-06 0.1 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: 12.79671142570370 Hartree energy: 18.33749127480892 Exchange-correlation energy: 0.00000000000000 Hartree-Fock Exchange energy: -3.70350827635298 Total energy: -16.63685595427008 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 0x7f0f24da3ea7 in ??? #1 0x7f0f24da30dd in ??? #2 0x7f0f241f0fcf in ??? #3 0x7f0f241f0f47 in ??? #4 0x7f0f241f28b0 in ??? #5 0x7f0f2423b906 in ??? #6 0x7f0f24242979 in ??? #7 0x7f0f24242c1d in ??? #8 0x7f0f24246847 in ??? #9 0x7f0f2424935c in ??? #10 0x55c3926a70ef in __dbcsr_ptr_util_MOD_mem_alloc_d at /workspace/cp2k/exts/dbcsr/src/data/dbcsr_ptr_util.F:346 #11 0x55c3926a70ef in __dbcsr_ptr_util_MOD_ensure_array_size_d at /workspace/cp2k/exts/dbcsr/src/data/dbcsr_ptr_util.F:266 #12 0x55c39269f86c in __dbcsr_data_methods_MOD_dbcsr_data_ensure_size at /workspace/cp2k/exts/dbcsr/src/data/dbcsr_data_methods.F:359 #13 0x55c3925ab07f in __dbcsr_block_access_MOD_dbcsr_reserve_blocks at /workspace/cp2k/exts/dbcsr/src/block/dbcsr_block_access.F:629 #14 0x55c3927b54c8 in __dbcsr_tas_base_MOD_dbcsr_tas_reserve_blocks_index at /workspace/cp2k/exts/dbcsr/src/tas/dbcsr_tas_base.F:772 #15 0x55c392677a03 in __dbcsr_tensor_block_MOD_dbcsr_t_reserve_blocks_index at /workspace/cp2k/exts/dbcsr/src/tensors/dbcsr_tensor_block.F:302 #16 0x55c392678739 in __dbcsr_tensor_block_MOD_dbcsr_t_reserve_blocks_index_array at /workspace/cp2k/exts/dbcsr/src/tensors/dbcsr_tensor_block.F:266 #17 0x55c39261a6a9 in __dbcsr_tensor_split_MOD_dbcsr_t_split_blocks_generic at /workspace/cp2k/exts/dbcsr/src/tensors/dbcsr_tensor_split.F:220 #18 0x55c3926200f4 in __dbcsr_tensor_split_MOD_dbcsr_t_split_blocks at /workspace/cp2k/exts/dbcsr/src/tensors/dbcsr_tensor_split.F:337 #19 0x55c391ad8527 in contract_b_l at /workspace/cp2k/src/mp2_integrals.F:1073 #20 0x55c391aec446 in __mp2_integrals_MOD_mp2_ri_gpw_compute_in at /workspace/cp2k/src/mp2_integrals.F:603 #21 0x55c3919ba4fb in __mp2_gpw_MOD_mp2_gpw_main at /workspace/cp2k/src/mp2_gpw.F:424 #22 0x55c39192b58b in __mp2_MOD_mp2_main at /workspace/cp2k/src/mp2.F:692 #23 0x55c390ec5d46 in __qs_energy_MOD_qs_energies at /workspace/cp2k/src/qs_energy.F:91 #24 0x55c3907fa46d in qs_forces at /workspace/cp2k/src/qs_force.F:208 #25 0x55c3907fddc7 in __qs_force_MOD_qs_calc_energy_force at /workspace/cp2k/src/qs_force.F:113 #26 0x55c390790c13 in __force_env_methods_MOD_force_env_calc_energy_force at /workspace/cp2k/src/force_env_methods.F:270 #27 0x55c3905dfaaa in cp_eval_at_ at /workspace/cp2k/src/motion/gopt_f77_methods.F:187 #28 0x55c3904f31c2 in __bfgs_optimizer_MOD_geoopt_bfgs at /workspace/cp2k/src/motion/bfgs_optimizer.F:269 #29 0x55c3904a9706 in cp_cell_opt_low at /workspace/cp2k/src/motion/cell_opt.F:132 #30 0x55c3904a9706 in __cell_opt_MOD_cp_cell_opt at /workspace/cp2k/src/motion/cell_opt.F:88 #31 0x55c3903e8cb6 in cp2k_run at /workspace/cp2k/src/start/cp2k_runs.F:349 #32 0x55c3903ebe94 in __cp2k_runs_MOD_run_input at /workspace/cp2k/src/start/cp2k_runs.F:975 #33 0x55c3903c9bae in cp2k at /workspace/cp2k/src/start/cp2k.F:337 #34 0x55c39039a83e 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-2020-09-19_22-06-12/QS/regtest-mp2-stress/H2_stress_num_mme.inp.out 9 DIIS/Diag. 0.45E-04 0.0 0.00001946 -1.0729756209 -2.40E-10 10 DIIS/Diag. 0.35E-09 0.0 7.6379E-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: 1.06155879612731 Hartree energy: 1.38380594543995 Exchange-correlation energy: 0.00000000000000 Hartree-Fock Exchange energy: -0.64978302492666 Total energy: -1.07297562160944 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 0x7f230e26bea7 in ??? #1 0x7f230e26b0dd in ??? #2 0x7f230d6b8fcf in ??? #3 0x7f230d6b8f47 in ??? #4 0x7f230d6ba8b0 in ??? #5 0x7f230d703906 in ??? #6 0x7f230d70a979 in ??? #7 0x7f230d70ac1d in ??? #8 0x7f230d70e847 in ??? #9 0x7f230d71135c in ??? #10 0x56536398a0ef in __dbcsr_ptr_util_MOD_mem_alloc_d at /workspace/cp2k/exts/dbcsr/src/data/dbcsr_ptr_util.F:346 #11 0x56536398a0ef in __dbcsr_ptr_util_MOD_ensure_array_size_d at /workspace/cp2k/exts/dbcsr/src/data/dbcsr_ptr_util.F:266 #12 0x56536398286c in __dbcsr_data_methods_MOD_dbcsr_data_ensure_size at /workspace/cp2k/exts/dbcsr/src/data/dbcsr_data_methods.F:359 #13 0x56536388e07f in __dbcsr_block_access_MOD_dbcsr_reserve_blocks at /workspace/cp2k/exts/dbcsr/src/block/dbcsr_block_access.F:629 #14 0x565363a984c8 in __dbcsr_tas_base_MOD_dbcsr_tas_reserve_blocks_index at /workspace/cp2k/exts/dbcsr/src/tas/dbcsr_tas_base.F:772 #15 0x56536395aa03 in __dbcsr_tensor_block_MOD_dbcsr_t_reserve_blocks_index at /workspace/cp2k/exts/dbcsr/src/tensors/dbcsr_tensor_block.F:302 #16 0x56536395b663 in __dbcsr_tensor_block_MOD_dbcsr_t_reserve_blocks_index_array at /workspace/cp2k/exts/dbcsr/src/tensors/dbcsr_tensor_block.F:266 #17 0x5653638fd6a9 in __dbcsr_tensor_split_MOD_dbcsr_t_split_blocks_generic at /workspace/cp2k/exts/dbcsr/src/tensors/dbcsr_tensor_split.F:220 #18 0x565363903134 in __dbcsr_tensor_split_MOD_dbcsr_t_split_blocks at /workspace/cp2k/exts/dbcsr/src/tensors/dbcsr_tensor_split.F:337 #19 0x565362dbb557 in contract_b_l at /workspace/cp2k/src/mp2_integrals.F:1074 #20 0x565362dcf446 in __mp2_integrals_MOD_mp2_ri_gpw_compute_in at /workspace/cp2k/src/mp2_integrals.F:603 #21 0x565362c9d4fb in __mp2_gpw_MOD_mp2_gpw_main at /workspace/cp2k/src/mp2_gpw.F:424 #22 0x565362c0e58b in __mp2_MOD_mp2_main at /workspace/cp2k/src/mp2.F:692 #23 0x5653621a8d46 in __qs_energy_MOD_qs_energies at /workspace/cp2k/src/qs_energy.F:91 #24 0x565361add46d in qs_forces at /workspace/cp2k/src/qs_force.F:208 #25 0x565361ae0dc7 in __qs_force_MOD_qs_calc_energy_force at /workspace/cp2k/src/qs_force.F:113 #26 0x565361a73c13 in __force_env_methods_MOD_force_env_calc_energy_force at /workspace/cp2k/src/force_env_methods.F:270 #27 0x5653618c2aaa in cp_eval_at_ at /workspace/cp2k/src/motion/gopt_f77_methods.F:187 #28 0x5653617d61c2 in __bfgs_optimizer_MOD_geoopt_bfgs at /workspace/cp2k/src/motion/bfgs_optimizer.F:269 #29 0x56536178c706 in cp_cell_opt_low at /workspace/cp2k/src/motion/cell_opt.F:132 #30 0x56536178c706 in __cell_opt_MOD_cp_cell_opt at /workspace/cp2k/src/motion/cell_opt.F:88 #31 0x5653616cbcb6 in cp2k_run at /workspace/cp2k/src/start/cp2k_runs.F:349 #32 0x5653616cee94 in __cp2k_runs_MOD_run_input at /workspace/cp2k/src/start/cp2k_runs.F:975 #33 0x5653616acbae in cp2k at /workspace/cp2k/src/start/cp2k.F:337 #34 0x56536167d83e 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-2020-09-19_22-06-12/QS/regtest-mp2-grad/H2O_MD_mme.inp.out 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 malloc_consolidate(): invalid chunk size Program received signal SIGABRT: Process abort signal. Backtrace for this error: #0 0x7f678c6c1ea7 in ??? #1 0x7f678c6c10dd in ??? #2 0x7f678bb0efcf in ??? #3 0x7f678bb0ef47 in ??? #4 0x7f678bb108b0 in ??? #5 0x7f678bb59906 in ??? #6 0x7f678bb60979 in ??? #7 0x7f678bb60c1d in ??? #8 0x7f678bb64847 in ??? #9 0x7f678bb6735c in ??? #10 0x5644c97000ef in __dbcsr_ptr_util_MOD_mem_alloc_d at /workspace/cp2k/exts/dbcsr/src/data/dbcsr_ptr_util.F:346 #11 0x5644c97000ef in __dbcsr_ptr_util_MOD_ensure_array_size_d at /workspace/cp2k/exts/dbcsr/src/data/dbcsr_ptr_util.F:266 #12 0x5644c96f886c in __dbcsr_data_methods_MOD_dbcsr_data_ensure_size at /workspace/cp2k/exts/dbcsr/src/data/dbcsr_data_methods.F:359 #13 0x5644c960407f in __dbcsr_block_access_MOD_dbcsr_reserve_blocks at /workspace/cp2k/exts/dbcsr/src/block/dbcsr_block_access.F:629 #14 0x5644c980e4c8 in __dbcsr_tas_base_MOD_dbcsr_tas_reserve_blocks_index at /workspace/cp2k/exts/dbcsr/src/tas/dbcsr_tas_base.F:772 #15 0x5644c96d0a03 in __dbcsr_tensor_block_MOD_dbcsr_t_reserve_blocks_index at /workspace/cp2k/exts/dbcsr/src/tensors/dbcsr_tensor_block.F:302 #16 0x5644c8b31192 in contract_b_l at /workspace/cp2k/src/mp2_integrals.F:1039 #17 0x5644c8b45446 in __mp2_integrals_MOD_mp2_ri_gpw_compute_in at /workspace/cp2k/src/mp2_integrals.F:603 #18 0x5644c8a134fb in __mp2_gpw_MOD_mp2_gpw_main at /workspace/cp2k/src/mp2_gpw.F:424 #19 0x5644c898458b in __mp2_MOD_mp2_main at /workspace/cp2k/src/mp2.F:692 #20 0x5644c7f1ed46 in __qs_energy_MOD_qs_energies at /workspace/cp2k/src/qs_energy.F:91 #21 0x5644c785346d in qs_forces at /workspace/cp2k/src/qs_force.F:208 #22 0x5644c7856dc7 in __qs_force_MOD_qs_calc_energy_force at /workspace/cp2k/src/qs_force.F:113 #23 0x5644c77e9c13 in __force_env_methods_MOD_force_env_calc_energy_force at /workspace/cp2k/src/force_env_methods.F:270 #24 0x5644c7552c7e in qs_mol_dyn_low at /workspace/cp2k/src/motion/md_run.F:371 #25 0x5644c7553ddb in __md_run_MOD_qs_mol_dyn at /workspace/cp2k/src/motion/md_run.F:152 #26 0x5644c7441d06 in cp2k_run at /workspace/cp2k/src/start/cp2k_runs.F:370 #27 0x5644c7444e94 in __cp2k_runs_MOD_run_input at /workspace/cp2k/src/start/cp2k_runs.F:975 #28 0x5644c7422bae in cp2k at /workspace/cp2k/src/start/cp2k.F:337 #29 0x5644c73f383e 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-2020-09-19_22-06-12/QS/regtest-ri-rpa/RI_RPA_H2O_Obara_Saika.inp.out Exchange-correlation energy: -4.25279040146280 Total energy: -17.16900178906106 !-----------------------------------------------------------------------------! Mulliken Population Analysis # Atom Element Kind Atomic population Net charge 1 O 1 6.373557 -0.373557 2 H 2 0.813222 0.186778 3 H 2 0.813221 0.186779 # Total charge 8.000000 -0.000000 !-----------------------------------------------------------------------------! !-----------------------------------------------------------------------------! Hirshfeld Charges #Atom Element Kind Ref Charge Population Net charge 1 O 1 6.000 7.106 -1.106 2 H 2 1.000 0.446 0.554 3 H 2 1.000 0.446 0.554 Total Charge 0.001 !-----------------------------------------------------------------------------! *** WARNING in pw/ps_wavelet_methods.F:235 :: Density non-zero on the *** *** edges of the unit cell: wrong results in WAVELET solver *** RI-RPA section -------------- Used number of processes per group: 1 Maximum allowed memory usage per MPI process: 200.00 MiB RI_INFO| RI metric: COULOMB RI_INFO| Cholesky decomposition group size: 1 RI_INFO| Number of groups for auxiliary basis functions 1 RI_INFO| Number of auxiliary basis functions: 83 GENERAL_INFO| Number of basis functions: 23 GENERAL_INFO| Number of occupied orbitals: 4 GENERAL_INFO| Number of virtual orbitals: 19 RI_INFO| Total memory for (ia|K) integrals: 0.05 MiB malloc_consolidate(): invalid chunk size Program received signal SIGABRT: Process abort signal. Backtrace for this error: #0 0x7f7a24bc7ea7 in ??? #1 0x7f7a24bc70dd in ??? #2 0x7f7a24014fcf in ??? #3 0x7f7a24014f47 in ??? #4 0x7f7a240168b0 in ??? #5 0x7f7a2405f906 in ??? #6 0x7f7a24066979 in ??? #7 0x7f7a24066c1d in ??? #8 0x7f7a2406a847 in ??? #9 0x7f7a2406d35c in ??? #10 0x556dcb1070ef in __dbcsr_ptr_util_MOD_mem_alloc_d at /workspace/cp2k/exts/dbcsr/src/data/dbcsr_ptr_util.F:346 #11 0x556dcb1070ef in __dbcsr_ptr_util_MOD_ensure_array_size_d at /workspace/cp2k/exts/dbcsr/src/data/dbcsr_ptr_util.F:266 #12 0x556dcb0ff86c in __dbcsr_data_methods_MOD_dbcsr_data_ensure_size at /workspace/cp2k/exts/dbcsr/src/data/dbcsr_data_methods.F:359 #13 0x556dcb00b07f in __dbcsr_block_access_MOD_dbcsr_reserve_blocks at /workspace/cp2k/exts/dbcsr/src/block/dbcsr_block_access.F:629 #14 0x556dcb2154c8 in __dbcsr_tas_base_MOD_dbcsr_tas_reserve_blocks_index at /workspace/cp2k/exts/dbcsr/src/tas/dbcsr_tas_base.F:772 #15 0x556dcb0d7a03 in __dbcsr_tensor_block_MOD_dbcsr_t_reserve_blocks_index at /workspace/cp2k/exts/dbcsr/src/tensors/dbcsr_tensor_block.F:302 #16 0x556dcb0d8663 in __dbcsr_tensor_block_MOD_dbcsr_t_reserve_blocks_index_array at /workspace/cp2k/exts/dbcsr/src/tensors/dbcsr_tensor_block.F:266 #17 0x556dcb07a6a9 in __dbcsr_tensor_split_MOD_dbcsr_t_split_blocks_generic at /workspace/cp2k/exts/dbcsr/src/tensors/dbcsr_tensor_split.F:220 #18 0x556dcb080134 in __dbcsr_tensor_split_MOD_dbcsr_t_split_blocks at /workspace/cp2k/exts/dbcsr/src/tensors/dbcsr_tensor_split.F:337 #19 0x556dca538557 in contract_b_l at /workspace/cp2k/src/mp2_integrals.F:1074 #20 0x556dca54c446 in __mp2_integrals_MOD_mp2_ri_gpw_compute_in at /workspace/cp2k/src/mp2_integrals.F:603 #21 0x556dca41a4fb in __mp2_gpw_MOD_mp2_gpw_main at /workspace/cp2k/src/mp2_gpw.F:424 #22 0x556dca38ba54 in __mp2_MOD_mp2_main at /workspace/cp2k/src/mp2.F:677 #23 0x556dc9925d46 in __qs_energy_MOD_qs_energies at /workspace/cp2k/src/qs_energy.F:91 #24 0x556dc925dc57 in __qs_force_MOD_qs_calc_energy_force at /workspace/cp2k/src/qs_force.F:116 #25 0x556dc91f0c13 in __force_env_methods_MOD_force_env_calc_energy_force at /workspace/cp2k/src/force_env_methods.F:270 #26 0x556dc8e4a48c in cp2k_run at /workspace/cp2k/src/start/cp2k_runs.F:337 #27 0x556dc8e4be94 in __cp2k_runs_MOD_run_input at /workspace/cp2k/src/start/cp2k_runs.F:975 #28 0x556dc8e29bae in cp2k at /workspace/cp2k/src/start/cp2k.F:337 #29 0x556dc8dfa83e 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-2020-09-19_22-06-12/QS/regtest-gw/G0W0_H2O_PBE0.inp.out # Atom Element Kind Atomic population Net charge 1 O 1 6.392636 -0.392636 2 H 2 0.803680 0.196320 3 H 2 0.803684 0.196316 # Total charge 8.000000 -0.000000 !-----------------------------------------------------------------------------! !-----------------------------------------------------------------------------! Hirshfeld Charges #Atom Element Kind Ref Charge Population Net charge 1 O 1 6.000 7.109 -1.109 2 H 2 1.000 0.445 0.555 3 H 2 1.000 0.445 0.555 Total Charge 0.001 !-----------------------------------------------------------------------------! RI-RPA section -------------- Used number of processes per group: 1 Maximum allowed memory usage per MPI process: 200.00 MiB HFX_MEM_INFO| Est. max. program size before HFX [MiB]: 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]: 382 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 0x7f4c99e2bea7 in ??? #1 0x7f4c99e2b0dd in ??? #2 0x7f4c99278fcf in ??? #3 0x7f4c99278f47 in ??? #4 0x7f4c9927a8b0 in ??? #5 0x7f4c992c3906 in ??? #6 0x7f4c992ca979 in ??? #7 0x7f4c992cac1d in ??? #8 0x7f4c992ce847 in ??? #9 0x7f4c992d135c in ??? #10 0x55659687a0ef in __dbcsr_ptr_util_MOD_mem_alloc_d at /workspace/cp2k/exts/dbcsr/src/data/dbcsr_ptr_util.F:346 #11 0x55659687a0ef in __dbcsr_ptr_util_MOD_ensure_array_size_d at /workspace/cp2k/exts/dbcsr/src/data/dbcsr_ptr_util.F:266 #12 0x55659687286c in __dbcsr_data_methods_MOD_dbcsr_data_ensure_size at /workspace/cp2k/exts/dbcsr/src/data/dbcsr_data_methods.F:359 #13 0x55659677e07f in __dbcsr_block_access_MOD_dbcsr_reserve_blocks at /workspace/cp2k/exts/dbcsr/src/block/dbcsr_block_access.F:629 #14 0x5565969884c8 in __dbcsr_tas_base_MOD_dbcsr_tas_reserve_blocks_index at /workspace/cp2k/exts/dbcsr/src/tas/dbcsr_tas_base.F:772 #15 0x55659684aa03 in __dbcsr_tensor_block_MOD_dbcsr_t_reserve_blocks_index at /workspace/cp2k/exts/dbcsr/src/tensors/dbcsr_tensor_block.F:302 #16 0x556595cab192 in contract_b_l at /workspace/cp2k/src/mp2_integrals.F:1039 #17 0x556595cbf446 in __mp2_integrals_MOD_mp2_ri_gpw_compute_in at /workspace/cp2k/src/mp2_integrals.F:603 #18 0x556595b8d4fb in __mp2_gpw_MOD_mp2_gpw_main at /workspace/cp2k/src/mp2_gpw.F:424 #19 0x556595afea54 in __mp2_MOD_mp2_main at /workspace/cp2k/src/mp2.F:677 #20 0x556595098d46 in __qs_energy_MOD_qs_energies at /workspace/cp2k/src/qs_energy.F:91 #21 0x5565949d0c57 in __qs_force_MOD_qs_calc_energy_force at /workspace/cp2k/src/qs_force.F:116 #22 0x556594963c13 in __force_env_methods_MOD_force_env_calc_energy_force at /workspace/cp2k/src/force_env_methods.F:270 #23 0x5565945bd48c in cp2k_run at /workspace/cp2k/src/start/cp2k_runs.F:337 #24 0x5565945bee94 in __cp2k_runs_MOD_run_input at /workspace/cp2k/src/start/cp2k_runs.F:975 #25 0x55659459cbae in cp2k at /workspace/cp2k/src/start/cp2k.F:337 #26 0x55659456d83e 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-2020-09-19_22-06-12/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]: 248 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 0x7f1e54c55ea7 in ??? #1 0x7f1e54c550dd in ??? #2 0x7f1e540a2fcf in ??? #3 0x7f1e540a2f47 in ??? #4 0x7f1e540a48b0 in ??? #5 0x7f1e540ed906 in ??? #6 0x7f1e540f4979 in ??? #7 0x7f1e540f4c1d in ??? #8 0x7f1e540f8847 in ??? #9 0x7f1e540fb35c in ??? #10 0x55fb024ce0ef in __dbcsr_ptr_util_MOD_mem_alloc_d at /workspace/cp2k/exts/dbcsr/src/data/dbcsr_ptr_util.F:346 #11 0x55fb024ce0ef in __dbcsr_ptr_util_MOD_ensure_array_size_d at /workspace/cp2k/exts/dbcsr/src/data/dbcsr_ptr_util.F:266 #12 0x55fb024c686c in __dbcsr_data_methods_MOD_dbcsr_data_ensure_size at /workspace/cp2k/exts/dbcsr/src/data/dbcsr_data_methods.F:359 #13 0x55fb023d207f in __dbcsr_block_access_MOD_dbcsr_reserve_blocks at /workspace/cp2k/exts/dbcsr/src/block/dbcsr_block_access.F:629 #14 0x55fb025dc4c8 in __dbcsr_tas_base_MOD_dbcsr_tas_reserve_blocks_index at /workspace/cp2k/exts/dbcsr/src/tas/dbcsr_tas_base.F:772 #15 0x55fb0249ea03 in __dbcsr_tensor_block_MOD_dbcsr_t_reserve_blocks_index at /workspace/cp2k/exts/dbcsr/src/tensors/dbcsr_tensor_block.F:302 #16 0x55fb018ff192 in contract_b_l at /workspace/cp2k/src/mp2_integrals.F:1039 #17 0x55fb01913446 in __mp2_integrals_MOD_mp2_ri_gpw_compute_in at /workspace/cp2k/src/mp2_integrals.F:603 #18 0x55fb017e14fb in __mp2_gpw_MOD_mp2_gpw_main at /workspace/cp2k/src/mp2_gpw.F:424 #19 0x55fb01752a54 in __mp2_MOD_mp2_main at /workspace/cp2k/src/mp2.F:677 #20 0x55fb00cecd46 in __qs_energy_MOD_qs_energies at /workspace/cp2k/src/qs_energy.F:91 #21 0x55fb00624c57 in __qs_force_MOD_qs_calc_energy_force at /workspace/cp2k/src/qs_force.F:116 #22 0x55fb005b7c13 in __force_env_methods_MOD_force_env_calc_energy_force at /workspace/cp2k/src/force_env_methods.F:270 #23 0x55fb0021148c in cp2k_run at /workspace/cp2k/src/start/cp2k_runs.F:337 #24 0x55fb00212e94 in __cp2k_runs_MOD_run_input at /workspace/cp2k/src/start/cp2k_runs.F:975 #25 0x55fb001f0bae in cp2k at /workspace/cp2k/src/start/cp2k.F:337 #26 0x55fb001c183e 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-2020-09-19_22-06-12/QS/regtest-gw/evGW_H2O_PBE.inp.out # Atom Element Kind Atomic population Net charge 1 O 1 6.371146 -0.371146 2 H 2 0.814425 0.185575 3 H 2 0.814429 0.185571 # Total charge 8.000000 0.000000 !-----------------------------------------------------------------------------! !-----------------------------------------------------------------------------! Hirshfeld Charges #Atom Element Kind Ref Charge Population Net charge 1 O 1 6.000 7.105 -1.105 2 H 2 1.000 0.447 0.553 3 H 2 1.000 0.447 0.553 Total Charge 0.001 !-----------------------------------------------------------------------------! RI-RPA section -------------- Used number of processes per group: 1 Maximum allowed memory usage per MPI process: 200.00 MiB HFX_MEM_INFO| Est. max. program size before HFX [MiB]: 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 malloc_consolidate(): invalid chunk size Program received signal SIGABRT: Process abort signal. Backtrace for this error: #0 0x7fc2252c0ea7 in ??? #1 0x7fc2252c00dd in ??? #2 0x7fc22470dfcf in ??? #3 0x7fc22470df47 in ??? #4 0x7fc22470f8b0 in ??? #5 0x7fc224758906 in ??? #6 0x7fc22475f979 in ??? #7 0x7fc22475fc1d in ??? #8 0x7fc224763847 in ??? #9 0x7fc22476635c in ??? #10 0x56516bfd90ef in __dbcsr_ptr_util_MOD_mem_alloc_d at /workspace/cp2k/exts/dbcsr/src/data/dbcsr_ptr_util.F:346 #11 0x56516bfd90ef in __dbcsr_ptr_util_MOD_ensure_array_size_d at /workspace/cp2k/exts/dbcsr/src/data/dbcsr_ptr_util.F:266 #12 0x56516bfd186c in __dbcsr_data_methods_MOD_dbcsr_data_ensure_size at /workspace/cp2k/exts/dbcsr/src/data/dbcsr_data_methods.F:359 #13 0x56516bedd07f in __dbcsr_block_access_MOD_dbcsr_reserve_blocks at /workspace/cp2k/exts/dbcsr/src/block/dbcsr_block_access.F:629 #14 0x56516c0e74c8 in __dbcsr_tas_base_MOD_dbcsr_tas_reserve_blocks_index at /workspace/cp2k/exts/dbcsr/src/tas/dbcsr_tas_base.F:772 #15 0x56516bfa9a03 in __dbcsr_tensor_block_MOD_dbcsr_t_reserve_blocks_index at /workspace/cp2k/exts/dbcsr/src/tensors/dbcsr_tensor_block.F:302 #16 0x56516b40a192 in contract_b_l at /workspace/cp2k/src/mp2_integrals.F:1039 #17 0x56516b41e446 in __mp2_integrals_MOD_mp2_ri_gpw_compute_in at /workspace/cp2k/src/mp2_integrals.F:603 #18 0x56516b2ec4fb in __mp2_gpw_MOD_mp2_gpw_main at /workspace/cp2k/src/mp2_gpw.F:424 #19 0x56516b25da54 in __mp2_MOD_mp2_main at /workspace/cp2k/src/mp2.F:677 #20 0x56516a7f7d46 in __qs_energy_MOD_qs_energies at /workspace/cp2k/src/qs_energy.F:91 #21 0x56516a12fc57 in __qs_force_MOD_qs_calc_energy_force at /workspace/cp2k/src/qs_force.F:116 #22 0x56516a0c2c13 in __force_env_methods_MOD_force_env_calc_energy_force at /workspace/cp2k/src/force_env_methods.F:270 #23 0x565169d1c48c in cp2k_run at /workspace/cp2k/src/start/cp2k_runs.F:337 #24 0x565169d1de94 in __cp2k_runs_MOD_run_input at /workspace/cp2k/src/start/cp2k_runs.F:975 #25 0x565169cfbbae in cp2k at /workspace/cp2k/src/start/cp2k.F:337 #26 0x565169ccc83e 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-2020-09-19_22-06-12/QS/regtest-gw/evGW_H2O_PBE_Fermi_level_offset.inp.out Total energy: -17.16278070208916 !-----------------------------------------------------------------------------! 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 0x7f2d94e01ea7 in ??? #1 0x7f2d94e010dd in ??? #2 0x7f2d9424efcf in ??? #3 0x7f2d9424ef47 in ??? #4 0x7f2d942508b0 in ??? #5 0x7f2d94299906 in ??? #6 0x7f2d942a0979 in ??? #7 0x7f2d942a0c1d in ??? #8 0x7f2d942a4847 in ??? #9 0x7f2d942a735c in ??? #10 0x5616dd510c10 in __dbcsr_tensor_split_MOD_dbcsr_t_split_blocks_generic at /workspace/cp2k/exts/dbcsr/src/tensors/dbcsr_tensor_split.F:195 #11 0x5616dd516093 in __dbcsr_tensor_split_MOD_dbcsr_t_make_compatible_blocks at /workspace/cp2k/exts/dbcsr/src/tensors/dbcsr_tensor_split.F:602 #12 0x5616dd4aa794 in dbcsr_t_copy_expert at /workspace/cp2k/exts/dbcsr/src/tensors/dbcsr_tensor.F:208 #13 0x5616dd4ccd7c in __dbcsr_tensor_MOD_dbcsr_t_copy at /workspace/cp2k/exts/dbcsr/src/tensors/dbcsr_tensor.F:135 #14 0x5616dc9e7e40 in __mp2_integrals_MOD_mp2_ri_gpw_compute_in at /workspace/cp2k/src/mp2_integrals.F:887 #15 0x5616dc8b14fb in __mp2_gpw_MOD_mp2_gpw_main at /workspace/cp2k/src/mp2_gpw.F:424 #16 0x5616dc822a54 in __mp2_MOD_mp2_main at /workspace/cp2k/src/mp2.F:677 #17 0x5616dbdbcd46 in __qs_energy_MOD_qs_energies at /workspace/cp2k/src/qs_energy.F:91 #18 0x5616db6f4c57 in __qs_force_MOD_qs_calc_energy_force at /workspace/cp2k/src/qs_force.F:116 #19 0x5616db687c13 in __force_env_methods_MOD_force_env_calc_energy_force at /workspace/cp2k/src/force_env_methods.F:270 #20 0x5616db2e148c in cp2k_run at /workspace/cp2k/src/start/cp2k_runs.F:337 #21 0x5616db2e2e94 in __cp2k_runs_MOD_run_input at /workspace/cp2k/src/start/cp2k_runs.F:975 #22 0x5616db2c0bae in cp2k at /workspace/cp2k/src/start/cp2k.F:337 #23 0x5616db29183e 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-2020-09-19_22-06-12/QS/regtest-gw/evGW_OH_PBE.inp.out Mulliken Population Analysis # Atom Element Kind Atomic population (alpha,beta) Net charge Spin moment 1 O 1 3.622103 2.599366 -0.221469 1.022737 2 H 2 0.377897 0.400634 0.221469 -0.022737 # Total charge and spin 4.000000 3.000000 0.000000 1.000000 !-----------------------------------------------------------------------------! !-----------------------------------------------------------------------------! Hirshfeld Charges #Atom Element Kind Ref Charge Population Spin moment Net charge 1 O 1 6.000 3.780 2.775 1.005 -0.554 2 H 2 1.000 0.220 0.225 -0.005 0.555 Total Charge 0.001 !-----------------------------------------------------------------------------! RI-RPA section -------------- Used number of processes per group: 1 Maximum allowed memory usage per MPI process: 200.00 MiB HFX_MEM_INFO| Est. max. program size before HFX [MiB]: 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| Number of auxiliary basis functions: 69 GENERAL_INFO| Number of basis functions: 18 GENERAL_INFO| Number of occupied orbitals: 4 GENERAL_INFO| Number of virtual orbitals: 14 RI_INFO| Total memory for (ia|K) integrals: 0.05 MiB RI_INFO| Total memory for G0W0-(nm|K) integrals: 0.13 MiB malloc_consolidate(): invalid chunk size Program received signal SIGABRT: Process abort signal. Backtrace for this error: #0 0x7f5c2da33ea7 in ??? #1 0x7f5c2da330dd in ??? #2 0x7f5c2ce80fcf in ??? #3 0x7f5c2ce80f47 in ??? #4 0x7f5c2ce828b0 in ??? #5 0x7f5c2cecb906 in ??? #6 0x7f5c2ced2979 in ??? #7 0x7f5c2ced2c1d in ??? #8 0x7f5c2ced6847 in ??? #9 0x7f5c2ced935c in ??? #10 0x56062a4980ef in __dbcsr_ptr_util_MOD_mem_alloc_d at /workspace/cp2k/exts/dbcsr/src/data/dbcsr_ptr_util.F:346 #11 0x56062a4980ef in __dbcsr_ptr_util_MOD_ensure_array_size_d at /workspace/cp2k/exts/dbcsr/src/data/dbcsr_ptr_util.F:266 #12 0x56062a49086c in __dbcsr_data_methods_MOD_dbcsr_data_ensure_size at /workspace/cp2k/exts/dbcsr/src/data/dbcsr_data_methods.F:359 #13 0x56062a39c07f in __dbcsr_block_access_MOD_dbcsr_reserve_blocks at /workspace/cp2k/exts/dbcsr/src/block/dbcsr_block_access.F:629 #14 0x56062a5a64c8 in __dbcsr_tas_base_MOD_dbcsr_tas_reserve_blocks_index at /workspace/cp2k/exts/dbcsr/src/tas/dbcsr_tas_base.F:772 #15 0x56062a468a03 in __dbcsr_tensor_block_MOD_dbcsr_t_reserve_blocks_index at /workspace/cp2k/exts/dbcsr/src/tensors/dbcsr_tensor_block.F:302 #16 0x5606298c9192 in contract_b_l at /workspace/cp2k/src/mp2_integrals.F:1039 #17 0x5606298dd446 in __mp2_integrals_MOD_mp2_ri_gpw_compute_in at /workspace/cp2k/src/mp2_integrals.F:603 #18 0x5606297ab4fb in __mp2_gpw_MOD_mp2_gpw_main at /workspace/cp2k/src/mp2_gpw.F:424 #19 0x56062971ca54 in __mp2_MOD_mp2_main at /workspace/cp2k/src/mp2.F:677 #20 0x560628cb6d46 in __qs_energy_MOD_qs_energies at /workspace/cp2k/src/qs_energy.F:91 #21 0x5606285eec57 in __qs_force_MOD_qs_calc_energy_force at /workspace/cp2k/src/qs_force.F:116 #22 0x560628581c13 in __force_env_methods_MOD_force_env_calc_energy_force at /workspace/cp2k/src/force_env_methods.F:270 #23 0x5606281db48c in cp2k_run at /workspace/cp2k/src/start/cp2k_runs.F:337 #24 0x5606281dce94 in __cp2k_runs_MOD_run_input at /workspace/cp2k/src/start/cp2k_runs.F:975 #25 0x5606281babae in cp2k at /workspace/cp2k/src/start/cp2k.F:337 #26 0x56062818b83e 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-2020-09-19_22-06-12/QS/regtest-gw/evGW_H2O_PBE_RI_HFX.inp.out Self energy of the core charge distribution: -44.34715499673765 Core Hamiltonian energy: 12.93065014292531 Hartree energy: 18.51231948702381 Exchange-correlation energy: -4.25067772654938 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 0x7fbb37a74ea7 in ??? #1 0x7fbb37a740dd in ??? #2 0x7fbb36ec1fcf in ??? #3 0x7fbb36f17d00 in ??? #4 0x7fbb36f1a35c in ??? #5 0x55a74754909d in callgraph_set_hashed at /workspace/cp2k/src/common/callgraph.F:17 #6 0x55a74754979f in __callgraph_MOD_callgraph_set at /workspace/cp2k/src/common/callgraph.F:17 #7 0x55a7474f0257 in __timings_MOD_timestop_handler at /workspace/cp2k/src/common/timings.F:365 #8 0x55a7476aaef8 in __dbcsr_mpiwrap_MOD_mp_comm_free at /workspace/cp2k/exts/dbcsr/src/mpi/dbcsr_mpiwrap.F:1335 #9 0x55a7476acc7b in __dbcsr_mp_methods_MOD_dbcsr_mp_grid_setup at /workspace/cp2k/exts/dbcsr/src/mpi/dbcsr_mp_methods.F:199 #10 0x55a7476ee951 in __dbcsr_mm_3d_MOD_make_layers_3d_c_reduction at /workspace/cp2k/exts/dbcsr/src/mm/dbcsr_mm_3d.F:1045 #11 0x55a7476cc52c in __dbcsr_mm_MOD_dbcsr_multiply_generic at /workspace/cp2k/exts/dbcsr/src/mm/dbcsr_mm.F:582 #12 0x55a7477b0d7c in __dbcsr_tas_mm_MOD_dbcsr_tas_multiply at /workspace/cp2k/exts/dbcsr/src/tas/dbcsr_tas_mm.F:586 #13 0x55a7477b5944 in __dbcsr_tas_mm_MOD_dbcsr_tas_result_index at /workspace/cp2k/exts/dbcsr/src/tas/dbcsr_tas_mm.F:1393 #14 0x55a7477b1785 in __dbcsr_tas_mm_MOD_dbcsr_tas_multiply at /workspace/cp2k/exts/dbcsr/src/tas/dbcsr_tas_mm.F:260 #15 0x55a7475e55f6 in dbcsr_t_contract_expert at /workspace/cp2k/exts/dbcsr/src/tensors/dbcsr_tensor.F:911 #16 0x55a7475eaded in __dbcsr_tensor_MOD_dbcsr_t_contract at /workspace/cp2k/exts/dbcsr/src/tensors/dbcsr_tensor.F:540 #17 0x55a746aee7af in contract_b_l at /workspace/cp2k/src/mp2_integrals.F:1082 #18 0x55a746b02446 in __mp2_integrals_MOD_mp2_ri_gpw_compute_in at /workspace/cp2k/src/mp2_integrals.F:603 #19 0x55a7469d04fb in __mp2_gpw_MOD_mp2_gpw_main at /workspace/cp2k/src/mp2_gpw.F:424 #20 0x55a746941a54 in __mp2_MOD_mp2_main at /workspace/cp2k/src/mp2.F:677 #21 0x55a745edbd46 in __qs_energy_MOD_qs_energies at /workspace/cp2k/src/qs_energy.F:91 #22 0x55a745813c57 in __qs_force_MOD_qs_calc_energy_force at /workspace/cp2k/src/qs_force.F:116 #23 0x55a7457a6c13 in __force_env_methods_MOD_force_env_calc_energy_force at /workspace/cp2k/src/force_env_methods.F:270 #24 0x55a74540048c in cp2k_run at /workspace/cp2k/src/start/cp2k_runs.F:337 #25 0x55a745401e94 in __cp2k_runs_MOD_run_input at /workspace/cp2k/src/start/cp2k_runs.F:975 #26 0x55a7453dfbae in cp2k at /workspace/cp2k/src/start/cp2k.F:337 #27 0x55a7453b083e 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-2020-09-19_22-06-12/QS/regtest-gw/G0W0_H2O_PBE_periodic.inp.out 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 0x7fbd04370ea7 in ??? #1 0x7fbd043700dd in ??? #2 0x7fbd037bdfcf in ??? #3 0x7fbd037bdf47 in ??? #4 0x7fbd037bf8b0 in ??? #5 0x7fbd03808906 in ??? #6 0x7fbd0380f979 in ??? #7 0x7fbd0380fc1d in ??? #8 0x7fbd03813847 in ??? #9 0x7fbd0381635c in ??? #10 0x55ad270a70ef in __dbcsr_ptr_util_MOD_mem_alloc_d at /workspace/cp2k/exts/dbcsr/src/data/dbcsr_ptr_util.F:346 #11 0x55ad270a70ef in __dbcsr_ptr_util_MOD_ensure_array_size_d at /workspace/cp2k/exts/dbcsr/src/data/dbcsr_ptr_util.F:266 #12 0x55ad2709f86c in __dbcsr_data_methods_MOD_dbcsr_data_ensure_size at /workspace/cp2k/exts/dbcsr/src/data/dbcsr_data_methods.F:359 #13 0x55ad26fab07f in __dbcsr_block_access_MOD_dbcsr_reserve_blocks at /workspace/cp2k/exts/dbcsr/src/block/dbcsr_block_access.F:629 #14 0x55ad271b54c8 in __dbcsr_tas_base_MOD_dbcsr_tas_reserve_blocks_index at /workspace/cp2k/exts/dbcsr/src/tas/dbcsr_tas_base.F:772 #15 0x55ad27077a03 in __dbcsr_tensor_block_MOD_dbcsr_t_reserve_blocks_index at /workspace/cp2k/exts/dbcsr/src/tensors/dbcsr_tensor_block.F:302 #16 0x55ad27078663 in __dbcsr_tensor_block_MOD_dbcsr_t_reserve_blocks_index_array at /workspace/cp2k/exts/dbcsr/src/tensors/dbcsr_tensor_block.F:266 #17 0x55ad2701a6a9 in __dbcsr_tensor_split_MOD_dbcsr_t_split_blocks_generic at /workspace/cp2k/exts/dbcsr/src/tensors/dbcsr_tensor_split.F:220 #18 0x55ad27020134 in __dbcsr_tensor_split_MOD_dbcsr_t_split_blocks at /workspace/cp2k/exts/dbcsr/src/tensors/dbcsr_tensor_split.F:337 #19 0x55ad264d8557 in contract_b_l at /workspace/cp2k/src/mp2_integrals.F:1074 #20 0x55ad264ec446 in __mp2_integrals_MOD_mp2_ri_gpw_compute_in at /workspace/cp2k/src/mp2_integrals.F:603 #21 0x55ad263ba4fb in __mp2_gpw_MOD_mp2_gpw_main at /workspace/cp2k/src/mp2_gpw.F:424 #22 0x55ad2632ba54 in __mp2_MOD_mp2_main at /workspace/cp2k/src/mp2.F:677 #23 0x55ad258c5d46 in __qs_energy_MOD_qs_energies at /workspace/cp2k/src/qs_energy.F:91 #24 0x55ad251fdc57 in __qs_force_MOD_qs_calc_energy_force at /workspace/cp2k/src/qs_force.F:116 #25 0x55ad25190c13 in __force_env_methods_MOD_force_env_calc_energy_force at /workspace/cp2k/src/force_env_methods.F:270 #26 0x55ad24dea48c in cp2k_run at /workspace/cp2k/src/start/cp2k_runs.F:337 #27 0x55ad24debe94 in __cp2k_runs_MOD_run_input at /workspace/cp2k/src/start/cp2k_runs.F:975 #28 0x55ad24dc9bae in cp2k at /workspace/cp2k/src/start/cp2k.F:337 #29 0x55ad24d9a83e 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-2020-09-19_22-06-12/QS/regtest-gw/G0W0_H2O_PBE_pade.inp.out # Atom Element Kind Atomic population Net charge 1 O 1 6.371146 -0.371146 2 H 2 0.814425 0.185575 3 H 2 0.814429 0.185571 # Total charge 8.000000 0.000000 !-----------------------------------------------------------------------------! !-----------------------------------------------------------------------------! Hirshfeld Charges #Atom Element Kind Ref Charge Population Net charge 1 O 1 6.000 7.105 -1.105 2 H 2 1.000 0.447 0.553 3 H 2 1.000 0.447 0.553 Total Charge 0.001 !-----------------------------------------------------------------------------! RI-RPA section -------------- Used number of processes per group: 1 Maximum allowed memory usage per MPI process: 200.00 MiB HFX_MEM_INFO| Est. max. program size before HFX [MiB]: 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 malloc_consolidate(): invalid chunk size Program received signal SIGABRT: Process abort signal. Backtrace for this error: #0 0x7f24d56f5ea7 in ??? #1 0x7f24d56f50dd in ??? #2 0x7f24d4b42fcf in ??? #3 0x7f24d4b42f47 in ??? #4 0x7f24d4b448b0 in ??? #5 0x7f24d4b8d906 in ??? #6 0x7f24d4b94979 in ??? #7 0x7f24d4b94c1d in ??? #8 0x7f24d4b98847 in ??? #9 0x7f24d4b9b35c in ??? #10 0x55ab430480ef in __dbcsr_ptr_util_MOD_mem_alloc_d at /workspace/cp2k/exts/dbcsr/src/data/dbcsr_ptr_util.F:346 #11 0x55ab430480ef in __dbcsr_ptr_util_MOD_ensure_array_size_d at /workspace/cp2k/exts/dbcsr/src/data/dbcsr_ptr_util.F:266 #12 0x55ab4304086c in __dbcsr_data_methods_MOD_dbcsr_data_ensure_size at /workspace/cp2k/exts/dbcsr/src/data/dbcsr_data_methods.F:359 #13 0x55ab42f4c07f in __dbcsr_block_access_MOD_dbcsr_reserve_blocks at /workspace/cp2k/exts/dbcsr/src/block/dbcsr_block_access.F:629 #14 0x55ab431564c8 in __dbcsr_tas_base_MOD_dbcsr_tas_reserve_blocks_index at /workspace/cp2k/exts/dbcsr/src/tas/dbcsr_tas_base.F:772 #15 0x55ab43018a03 in __dbcsr_tensor_block_MOD_dbcsr_t_reserve_blocks_index at /workspace/cp2k/exts/dbcsr/src/tensors/dbcsr_tensor_block.F:302 #16 0x55ab42479192 in contract_b_l at /workspace/cp2k/src/mp2_integrals.F:1039 #17 0x55ab4248d446 in __mp2_integrals_MOD_mp2_ri_gpw_compute_in at /workspace/cp2k/src/mp2_integrals.F:603 #18 0x55ab4235b4fb in __mp2_gpw_MOD_mp2_gpw_main at /workspace/cp2k/src/mp2_gpw.F:424 #19 0x55ab422cca54 in __mp2_MOD_mp2_main at /workspace/cp2k/src/mp2.F:677 #20 0x55ab41866d46 in __qs_energy_MOD_qs_energies at /workspace/cp2k/src/qs_energy.F:91 #21 0x55ab4119ec57 in __qs_force_MOD_qs_calc_energy_force at /workspace/cp2k/src/qs_force.F:116 #22 0x55ab41131c13 in __force_env_methods_MOD_force_env_calc_energy_force at /workspace/cp2k/src/force_env_methods.F:270 #23 0x55ab40d8b48c in cp2k_run at /workspace/cp2k/src/start/cp2k_runs.F:337 #24 0x55ab40d8ce94 in __cp2k_runs_MOD_run_input at /workspace/cp2k/src/start/cp2k_runs.F:975 #25 0x55ab40d6abae in cp2k at /workspace/cp2k/src/start/cp2k.F:337 #26 0x55ab40d3b83e 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-2020-09-19_22-06-12/QS/regtest-gw/evGW_OH_PBE_svd.inp.out 1 O 1 3.622103 2.599366 -0.221469 1.022737 2 H 2 0.377897 0.400634 0.221469 -0.022737 # Total charge and spin 4.000000 3.000000 0.000000 1.000000 !-----------------------------------------------------------------------------! !-----------------------------------------------------------------------------! Hirshfeld Charges #Atom Element Kind Ref Charge Population Spin moment Net charge 1 O 1 6.000 3.780 2.775 1.005 -0.554 2 H 2 1.000 0.220 0.225 -0.005 0.555 Total Charge 0.001 !-----------------------------------------------------------------------------! RI-RPA section -------------- Used number of processes per group: 1 Maximum allowed memory usage per MPI process: 200.00 MiB HFX_MEM_INFO| Est. max. program size before HFX [MiB]: 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]: 243 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 0x7f675afdeea7 in ??? #1 0x7f675afde0dd in ??? #2 0x7f675a42bfcf in ??? #3 0x7f675a42bf47 in ??? #4 0x7f675a42d8b0 in ??? #5 0x7f675a476906 in ??? #6 0x7f675a47d979 in ??? #7 0x7f675a47dc1d in ??? #8 0x7f675a481847 in ??? #9 0x7f675a48435c in ??? #10 0x5640aa5ea0ef in __dbcsr_ptr_util_MOD_mem_alloc_d at /workspace/cp2k/exts/dbcsr/src/data/dbcsr_ptr_util.F:346 #11 0x5640aa5ea0ef in __dbcsr_ptr_util_MOD_ensure_array_size_d at /workspace/cp2k/exts/dbcsr/src/data/dbcsr_ptr_util.F:266 #12 0x5640aa5e286c in __dbcsr_data_methods_MOD_dbcsr_data_ensure_size at /workspace/cp2k/exts/dbcsr/src/data/dbcsr_data_methods.F:359 #13 0x5640aa4ee07f in __dbcsr_block_access_MOD_dbcsr_reserve_blocks at /workspace/cp2k/exts/dbcsr/src/block/dbcsr_block_access.F:629 #14 0x5640aa6f84c8 in __dbcsr_tas_base_MOD_dbcsr_tas_reserve_blocks_index at /workspace/cp2k/exts/dbcsr/src/tas/dbcsr_tas_base.F:772 #15 0x5640aa5baa03 in __dbcsr_tensor_block_MOD_dbcsr_t_reserve_blocks_index at /workspace/cp2k/exts/dbcsr/src/tensors/dbcsr_tensor_block.F:302 #16 0x5640a9a1b192 in contract_b_l at /workspace/cp2k/src/mp2_integrals.F:1039 #17 0x5640a9a2f446 in __mp2_integrals_MOD_mp2_ri_gpw_compute_in at /workspace/cp2k/src/mp2_integrals.F:603 #18 0x5640a98fd4fb in __mp2_gpw_MOD_mp2_gpw_main at /workspace/cp2k/src/mp2_gpw.F:424 #19 0x5640a986ea54 in __mp2_MOD_mp2_main at /workspace/cp2k/src/mp2.F:677 #20 0x5640a8e08d46 in __qs_energy_MOD_qs_energies at /workspace/cp2k/src/qs_energy.F:91 #21 0x5640a8740c57 in __qs_force_MOD_qs_calc_energy_force at /workspace/cp2k/src/qs_force.F:116 #22 0x5640a86d3c13 in __force_env_methods_MOD_force_env_calc_energy_force at /workspace/cp2k/src/force_env_methods.F:270 #23 0x5640a832d48c in cp2k_run at /workspace/cp2k/src/start/cp2k_runs.F:337 #24 0x5640a832ee94 in __cp2k_runs_MOD_run_input at /workspace/cp2k/src/start/cp2k_runs.F:975 #25 0x5640a830cbae in cp2k at /workspace/cp2k/src/start/cp2k.F:337 #26 0x5640a82dd83e 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-2020-09-19_22-06-12/QS/regtest-gw/evGW_H2O_PBE_RI_HFX_svd.inp.out Total charge density g-space grids: 0.0011594072 Overlap energy of the core charge distribution: 0.00000006273741 Self energy of the core charge distribution: -44.34715499673765 Core Hamiltonian energy: 12.93065014292531 Hartree energy: 18.51231948702381 Exchange-correlation energy: -4.25067772654938 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 0x7f9a1d892ea7 in ??? #1 0x7f9a1d8920dd in ??? #2 0x7f9a1ccdffcf in ??? #3 0x7f9a1ccdff47 in ??? #4 0x7f9a1cce18b0 in ??? #5 0x7f9a1cd2a906 in ??? #6 0x7f9a1cd31979 in ??? #7 0x7f9a1cd31c1d in ??? #8 0x7f9a1cd35847 in ??? #9 0x7f9a1cd3835c in ??? #10 0x555a2e40a0ef in __dbcsr_ptr_util_MOD_mem_alloc_d at /workspace/cp2k/exts/dbcsr/src/data/dbcsr_ptr_util.F:346 #11 0x555a2e40a0ef in __dbcsr_ptr_util_MOD_ensure_array_size_d at /workspace/cp2k/exts/dbcsr/src/data/dbcsr_ptr_util.F:266 #12 0x555a2e40286c in __dbcsr_data_methods_MOD_dbcsr_data_ensure_size at /workspace/cp2k/exts/dbcsr/src/data/dbcsr_data_methods.F:359 #13 0x555a2e30e07f in __dbcsr_block_access_MOD_dbcsr_reserve_blocks at /workspace/cp2k/exts/dbcsr/src/block/dbcsr_block_access.F:629 #14 0x555a2e5184c8 in __dbcsr_tas_base_MOD_dbcsr_tas_reserve_blocks_index at /workspace/cp2k/exts/dbcsr/src/tas/dbcsr_tas_base.F:772 #15 0x555a2e3daa03 in __dbcsr_tensor_block_MOD_dbcsr_t_reserve_blocks_index at /workspace/cp2k/exts/dbcsr/src/tensors/dbcsr_tensor_block.F:302 #16 0x555a2d83b192 in contract_b_l at /workspace/cp2k/src/mp2_integrals.F:1039 #17 0x555a2d84f446 in __mp2_integrals_MOD_mp2_ri_gpw_compute_in at /workspace/cp2k/src/mp2_integrals.F:603 #18 0x555a2d71d4fb in __mp2_gpw_MOD_mp2_gpw_main at /workspace/cp2k/src/mp2_gpw.F:424 #19 0x555a2d68ea54 in __mp2_MOD_mp2_main at /workspace/cp2k/src/mp2.F:677 #20 0x555a2cc28d46 in __qs_energy_MOD_qs_energies at /workspace/cp2k/src/qs_energy.F:91 #21 0x555a2c560c57 in __qs_force_MOD_qs_calc_energy_force at /workspace/cp2k/src/qs_force.F:116 #22 0x555a2c4f3c13 in __force_env_methods_MOD_force_env_calc_energy_force at /workspace/cp2k/src/force_env_methods.F:270 #23 0x555a2c14d48c in cp2k_run at /workspace/cp2k/src/start/cp2k_runs.F:337 #24 0x555a2c14ee94 in __cp2k_runs_MOD_run_input at /workspace/cp2k/src/start/cp2k_runs.F:975 #25 0x555a2c12cbae in cp2k at /workspace/cp2k/src/start/cp2k.F:337 #26 0x555a2c0fd83e 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-2020-09-19_22-06-12/QS/regtest-gw/scGW0_H2O_PBE.inp.out # Atom Element Kind Atomic population Net charge 1 O 1 6.371146 -0.371146 2 H 2 0.814425 0.185575 3 H 2 0.814429 0.185571 # Total charge 8.000000 0.000000 !-----------------------------------------------------------------------------! !-----------------------------------------------------------------------------! Hirshfeld Charges #Atom Element Kind Ref Charge Population Net charge 1 O 1 6.000 7.105 -1.105 2 H 2 1.000 0.447 0.553 3 H 2 1.000 0.447 0.553 Total Charge 0.001 !-----------------------------------------------------------------------------! RI-RPA section -------------- Used number of processes per group: 1 Maximum allowed memory usage per MPI process: 200.00 MiB HFX_MEM_INFO| Est. max. program size before HFX [MiB]: 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 malloc_consolidate(): invalid chunk size Program received signal SIGABRT: Process abort signal. Backtrace for this error: #0 0x7f796fd19ea7 in ??? #1 0x7f796fd190dd in ??? #2 0x7f796f166fcf in ??? #3 0x7f796f166f47 in ??? #4 0x7f796f1688b0 in ??? #5 0x7f796f1b1906 in ??? #6 0x7f796f1b8979 in ??? #7 0x7f796f1b8c1d in ??? #8 0x7f796f1bc847 in ??? #9 0x7f796f1bf35c in ??? #10 0x5626886750ef in __dbcsr_ptr_util_MOD_mem_alloc_d at /workspace/cp2k/exts/dbcsr/src/data/dbcsr_ptr_util.F:346 #11 0x5626886750ef in __dbcsr_ptr_util_MOD_ensure_array_size_d at /workspace/cp2k/exts/dbcsr/src/data/dbcsr_ptr_util.F:266 #12 0x56268866d86c in __dbcsr_data_methods_MOD_dbcsr_data_ensure_size at /workspace/cp2k/exts/dbcsr/src/data/dbcsr_data_methods.F:359 #13 0x56268857907f in __dbcsr_block_access_MOD_dbcsr_reserve_blocks at /workspace/cp2k/exts/dbcsr/src/block/dbcsr_block_access.F:629 #14 0x5626887834c8 in __dbcsr_tas_base_MOD_dbcsr_tas_reserve_blocks_index at /workspace/cp2k/exts/dbcsr/src/tas/dbcsr_tas_base.F:772 #15 0x562688645a03 in __dbcsr_tensor_block_MOD_dbcsr_t_reserve_blocks_index at /workspace/cp2k/exts/dbcsr/src/tensors/dbcsr_tensor_block.F:302 #16 0x562687aa6192 in contract_b_l at /workspace/cp2k/src/mp2_integrals.F:1039 #17 0x562687aba446 in __mp2_integrals_MOD_mp2_ri_gpw_compute_in at /workspace/cp2k/src/mp2_integrals.F:603 #18 0x5626879884fb in __mp2_gpw_MOD_mp2_gpw_main at /workspace/cp2k/src/mp2_gpw.F:424 #19 0x5626878f9a54 in __mp2_MOD_mp2_main at /workspace/cp2k/src/mp2.F:677 #20 0x562686e93d46 in __qs_energy_MOD_qs_energies at /workspace/cp2k/src/qs_energy.F:91 #21 0x5626867cbc57 in __qs_force_MOD_qs_calc_energy_force at /workspace/cp2k/src/qs_force.F:116 #22 0x56268675ec13 in __force_env_methods_MOD_force_env_calc_energy_force at /workspace/cp2k/src/force_env_methods.F:270 #23 0x5626863b848c in cp2k_run at /workspace/cp2k/src/start/cp2k_runs.F:337 #24 0x5626863b9e94 in __cp2k_runs_MOD_run_input at /workspace/cp2k/src/start/cp2k_runs.F:975 #25 0x562686397bae in cp2k at /workspace/cp2k/src/start/cp2k.F:337 #26 0x56268636883e 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-2020-09-19_22-06-12/QS/regtest-gw-ic-model/IC_no_wf_update.inp.out Overlap energy of the core charge distribution: 0.00001666340216 Self energy of the core charge distribution: -29.49096377126920 Core Hamiltonian energy: 9.20102666028883 Hartree energy: 11.96220592891614 Exchange-correlation energy: -4.09545810234540 Total energy: -12.42317262100746 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 0x7f7eba11eea7 in ??? #1 0x7f7eba11e0dd in ??? #2 0x7f7eb956bfcf in ??? #3 0x7f7eb956bf47 in ??? #4 0x7f7eb956d8b0 in ??? #5 0x7f7eb95b6906 in ??? #6 0x7f7eb95bd979 in ??? #7 0x7f7eb95bdc1d in ??? #8 0x7f7eb95c1847 in ??? #9 0x7f7eb95c435c in ??? #10 0x55caf412f7e1 in __dbcsr_tas_base_MOD_dbcsr_tas_iterator_start at /workspace/cp2k/exts/dbcsr/src/tas/dbcsr_tas_base.F:679 #11 0x55caf3ff2e6e in __dbcsr_tensor_block_MOD_dbcsr_t_iterator_start at /workspace/cp2k/exts/dbcsr/src/tensors/dbcsr_tensor_block.F:179 #12 0x55caf3f93744 in __dbcsr_tensor_split_MOD_dbcsr_t_split_blocks_generic at /workspace/cp2k/exts/dbcsr/src/tensors/dbcsr_tensor_split.F:176 #13 0x55caf3f990e9 in __dbcsr_tensor_split_MOD_dbcsr_t_make_compatible_blocks at /workspace/cp2k/exts/dbcsr/src/tensors/dbcsr_tensor_split.F:604 #14 0x55caf3f2d794 in dbcsr_t_copy_expert at /workspace/cp2k/exts/dbcsr/src/tensors/dbcsr_tensor.F:208 #15 0x55caf3f4fd7c in __dbcsr_tensor_MOD_dbcsr_t_copy at /workspace/cp2k/exts/dbcsr/src/tensors/dbcsr_tensor.F:135 #16 0x55caf346ae40 in __mp2_integrals_MOD_mp2_ri_gpw_compute_in at /workspace/cp2k/src/mp2_integrals.F:887 #17 0x55caf33344fb in __mp2_gpw_MOD_mp2_gpw_main at /workspace/cp2k/src/mp2_gpw.F:424 #18 0x55caf32a5a54 in __mp2_MOD_mp2_main at /workspace/cp2k/src/mp2.F:677 #19 0x55caf283fd46 in __qs_energy_MOD_qs_energies at /workspace/cp2k/src/qs_energy.F:91 #20 0x55caf2177c57 in __qs_force_MOD_qs_calc_energy_force at /workspace/cp2k/src/qs_force.F:116 #21 0x55caf210ac13 in __force_env_methods_MOD_force_env_calc_energy_force at /workspace/cp2k/src/force_env_methods.F:270 #22 0x55caf1d6448c in cp2k_run at /workspace/cp2k/src/start/cp2k_runs.F:337 #23 0x55caf1d65e94 in __cp2k_runs_MOD_run_input at /workspace/cp2k/src/start/cp2k_runs.F:975 #24 0x55caf1d43bae in cp2k at /workspace/cp2k/src/start/cp2k.F:337 #25 0x55caf1d1483e 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-2020-09-19_22-06-12/QS/regtest-ri-mp2/RI_MP2_H2O_MME.inp.out 9 DIIS/Diag. 0.40E-05 0.1 0.00000223 -16.8559527046 -1.09E-10 *** WARNING in hfx_types.F:1958 :: Periodic Hartree Fock calculation *** *** requested without use of a truncated or shortrange potential. This *** *** may lead to unphysical total energies. Use a truncated potential to *** *** avoid possible problems. *** 10 DIIS/Diag. 0.80E-06 0.1 0.00000053 -16.8559527046 -3.26E-12 *** WARNING in hfx_types.F:1958 :: Periodic Hartree Fock calculation *** *** requested without use of a truncated or shortrange potential. This *** *** may lead to unphysical total energies. Use a truncated potential to *** *** avoid possible problems. *** 11 DIIS/Diag. 0.22E-06 0.1 0.00000007 -16.8559527046 -2.91E-13 *** SCF run converged in 11 steps *** Electronic density on regular grids: -7.9995863903 0.0004136097 Core density on regular grids: 8.0007013621 0.0007013621 Total charge density on r-space grids: 0.0011149718 Total charge density g-space grids: 0.0011149718 Overlap energy of the core charge distribution: 0.00000005897467 Self energy of the core charge distribution: -44.06755038100893 Core Hamiltonian energy: 12.86261306347209 Hartree energy: 18.29653400713890 Exchange-correlation energy: 0.00000000000000 Hartree-Fock Exchange energy: -3.94754945315778 Total energy: -16.85595270458105 !-----------------------------------------------------------------------------! 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. Program received signal SIGSEGV: Segmentation fault - invalid memory reference. Backtrace for this error: Backtrace for this error: #0 0x7fcf67e9eea7 in ??? #1 0x7fcf67e9e0dd in ??? #2 0x7fcf672ebfcf in ??? #3 0x5633f5b9d375 in __dbcsr_ptr_util_MOD_mem_copy_d._omp_fn.11 at /workspace/cp2k/exts/dbcsr/src/data/dbcsr_ptr_util.F:307 #4 0x7fcf678cc96d in ??? #5 0x7fcf6adf36da in ??? #6 0x7fcf673cea3e in ??? #7 0xffffffffffffffff in ??? EXIT CODE: 139 MEANING: RUNTIME FAIL xxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxx xxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxx /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-09-19_22-06-12/QS/regtest-ri-mp2/RI_MP2_H2O_NONORTHO_MME.inp.out *** may lead to unphysical total energies. Use a truncated potential to *** *** avoid possible problems. *** 11 DIIS/Diag. 0.52E-07 0.1 0.00000003 -16.8587179486 -2.49E-14 *** SCF run converged in 11 steps *** Electronic density on regular grids: -7.9996546660 0.0003453340 Core density on regular grids: 8.0006010888 0.0006010888 Total charge density on r-space grids: 0.0009464228 Total charge density g-space grids: 0.0009464228 Overlap energy of the core charge distribution: 0.00000005897467 Self energy of the core charge distribution: -44.06755038100893 Core Hamiltonian energy: 12.85930693642130 Hartree energy: 18.29691696052486 Exchange-correlation energy: 0.00000000000000 Hartree-Fock Exchange energy: -3.94739152346742 Total energy: -16.85871794855552 !-----------------------------------------------------------------------------! Mulliken Population Analysis # Atom Element Kind Atomic population Net charge 1 O 1 6.418375 -0.418375 2 H 2 0.790419 0.209581 3 H 2 0.791206 0.208794 # Total charge 8.000000 -0.000000 !-----------------------------------------------------------------------------! !-----------------------------------------------------------------------------! Hirshfeld Charges #Atom Element Kind Ref Charge Population Net charge 1 O 1 6.000 7.116 -1.116 2 H 2 1.000 0.441 0.559 3 H 2 1.000 0.442 0.558 Total Charge 0.000 !-----------------------------------------------------------------------------! MP2 section ----------- Used number of processes per group: 1 Maximum allowed memory usage per MPI process: 200.00 MiB ERI_MME| Potential: Coulomb ERI_MME| Cutoff for ERIs [a.u.]: 300.0 ERI_MME| Number of terms in minimax approximation: 20 RI_INFO| RI metric: COULOMB RI_INFO| Cholesky decomposition group size: 1 RI_INFO| Number of groups for auxiliary basis functions 1 RI_INFO| Number of auxiliary basis functions: 83 GENERAL_INFO| Number of basis functions: 23 GENERAL_INFO| Number of occupied orbitals: 4 GENERAL_INFO| Number of virtual orbitals: 19 RI_INFO| Total memory for (ia|K) integrals: 0.05 MiB Program received signal SIGSEGV: Segmentation fault - invalid memory reference. Backtrace for this error: #0 0x7fd1e1e22ea7 in ??? #1 0x7fd1e1e220dd in ??? #2 0x7fd1e126ffcf in ??? #3 0x7fd1e12c5431 in ??? #4 0x7fd1e12c835c in ??? #5 0x5562fc10cad8 in __dbcsr_tensor_types_MOD_dbcsr_t_create_new at /workspace/cp2k/exts/dbcsr/src/tensors/dbcsr_tensor_types.F:808 #6 0x5562fb5b7f41 in contract_b_l at /workspace/cp2k/src/mp2_integrals.F:1029 #7 0x5562fb5cc446 in __mp2_integrals_MOD_mp2_ri_gpw_compute_in at /workspace/cp2k/src/mp2_integrals.F:603 #8 0x5562fb49a4fb in __mp2_gpw_MOD_mp2_gpw_main at /workspace/cp2k/src/mp2_gpw.F:424 #9 0x5562fb40b58b in __mp2_MOD_mp2_main at /workspace/cp2k/src/mp2.F:692 #10 0x5562fa9a5d46 in __qs_energy_MOD_qs_energies at /workspace/cp2k/src/qs_energy.F:91 #11 0x5562fa2ddc57 in __qs_force_MOD_qs_calc_energy_force at /workspace/cp2k/src/qs_force.F:116 #12 0x5562fa270c13 in __force_env_methods_MOD_force_env_calc_energy_force at /workspace/cp2k/src/force_env_methods.F:270 #13 0x5562f9eca48c in cp2k_run at /workspace/cp2k/src/start/cp2k_runs.F:337 #14 0x5562f9ecbe94 in __cp2k_runs_MOD_run_input at /workspace/cp2k/src/start/cp2k_runs.F:975 #15 0x5562f9ea9bae in cp2k at /workspace/cp2k/src/start/cp2k.F:337 #16 0x5562f9e7a83e 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-2020-09-19_22-06-12/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]: 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]: 257 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 0x7fc3088c2ea7 in ??? #1 0x7fc3088c20dd in ??? #2 0x7fc307d0ffcf in ??? #3 0x7fc307d0ff47 in ??? #4 0x7fc307d118b0 in ??? #5 0x7fc307d5a906 in ??? #6 0x7fc307d61979 in ??? #7 0x7fc307d61c1d in ??? #8 0x7fc307d65847 in ??? #9 0x7fc307d6835c in ??? #10 0x557527149c10 in __dbcsr_tensor_split_MOD_dbcsr_t_split_blocks_generic at /workspace/cp2k/exts/dbcsr/src/tensors/dbcsr_tensor_split.F:195 #11 0x55752714f093 in __dbcsr_tensor_split_MOD_dbcsr_t_make_compatible_blocks at /workspace/cp2k/exts/dbcsr/src/tensors/dbcsr_tensor_split.F:602 #12 0x5575270e3794 in dbcsr_t_copy_expert at /workspace/cp2k/exts/dbcsr/src/tensors/dbcsr_tensor.F:208 #13 0x557527105d7c in __dbcsr_tensor_MOD_dbcsr_t_copy at /workspace/cp2k/exts/dbcsr/src/tensors/dbcsr_tensor.F:135 #14 0x557526620e40 in __mp2_integrals_MOD_mp2_ri_gpw_compute_in at /workspace/cp2k/src/mp2_integrals.F:887 #15 0x5575264ea4fb in __mp2_gpw_MOD_mp2_gpw_main at /workspace/cp2k/src/mp2_gpw.F:424 #16 0x55752645ba54 in __mp2_MOD_mp2_main at /workspace/cp2k/src/mp2.F:677 #17 0x5575259f5d46 in __qs_energy_MOD_qs_energies at /workspace/cp2k/src/qs_energy.F:91 #18 0x55752532dc57 in __qs_force_MOD_qs_calc_energy_force at /workspace/cp2k/src/qs_force.F:116 #19 0x5575252c0c13 in __force_env_methods_MOD_force_env_calc_energy_force at /workspace/cp2k/src/force_env_methods.F:270 #20 0x557524f1a48c in cp2k_run at /workspace/cp2k/src/start/cp2k_runs.F:337 #21 0x557524f1be94 in __cp2k_runs_MOD_run_input at /workspace/cp2k/src/start/cp2k_runs.F:975 #22 0x557524ef9bae in cp2k at /workspace/cp2k/src/start/cp2k.F:337 #23 0x557524eca83e 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-2020-09-19_22-06-12/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]: 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 0x7f2922c02ea7 in ??? #1 0x7f2922c020dd in ??? #2 0x7f292204ffcf in ??? #3 0x7f292204ff47 in ??? #4 0x7f29220518b0 in ??? #5 0x7f292209a906 in ??? #6 0x7f29220a1979 in ??? #7 0x7f29220a1c1d in ??? #8 0x7f29220a5847 in ??? #9 0x7f29220a835c in ??? #10 0x5625bf87ec10 in __dbcsr_tensor_split_MOD_dbcsr_t_split_blocks_generic at /workspace/cp2k/exts/dbcsr/src/tensors/dbcsr_tensor_split.F:195 #11 0x5625bf884093 in __dbcsr_tensor_split_MOD_dbcsr_t_make_compatible_blocks at /workspace/cp2k/exts/dbcsr/src/tensors/dbcsr_tensor_split.F:602 #12 0x5625bf818794 in dbcsr_t_copy_expert at /workspace/cp2k/exts/dbcsr/src/tensors/dbcsr_tensor.F:208 #13 0x5625bf83ad7c in __dbcsr_tensor_MOD_dbcsr_t_copy at /workspace/cp2k/exts/dbcsr/src/tensors/dbcsr_tensor.F:135 #14 0x5625bed55e40 in __mp2_integrals_MOD_mp2_ri_gpw_compute_in at /workspace/cp2k/src/mp2_integrals.F:887 #15 0x5625bec1f4fb in __mp2_gpw_MOD_mp2_gpw_main at /workspace/cp2k/src/mp2_gpw.F:424 #16 0x5625beb90a54 in __mp2_MOD_mp2_main at /workspace/cp2k/src/mp2.F:677 #17 0x5625be12ad46 in __qs_energy_MOD_qs_energies at /workspace/cp2k/src/qs_energy.F:91 #18 0x5625bda62c57 in __qs_force_MOD_qs_calc_energy_force at /workspace/cp2k/src/qs_force.F:116 #19 0x5625bd9f5c13 in __force_env_methods_MOD_force_env_calc_energy_force at /workspace/cp2k/src/force_env_methods.F:270 #20 0x5625bd64f48c in cp2k_run at /workspace/cp2k/src/start/cp2k_runs.F:337 #21 0x5625bd650e94 in __cp2k_runs_MOD_run_input at /workspace/cp2k/src/start/cp2k_runs.F:975 #22 0x5625bd62ebae in cp2k at /workspace/cp2k/src/start/cp2k.F:337 #23 0x5625bd5ff83e 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-2020-09-19_22-06-12/QS/regtest-gw-cubic/G0W0_H2O_PBE_GAPW.inp.out !-----------------------------------------------------------------------------! 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]: 128 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 malloc_consolidate(): invalid chunk size Program received signal SIGABRT: Process abort signal. Backtrace for this error: #0 0x7f3384901ea7 in ??? #1 0x7f33849010dd in ??? #2 0x7f3383d4efcf in ??? #3 0x7f3383d4ef47 in ??? #4 0x7f3383d508b0 in ??? #5 0x7f3383d99906 in ??? #6 0x7f3383da0979 in ??? #7 0x7f3383da0c1d in ??? #8 0x7f3383da4847 in ??? #9 0x7f3383da735c in ??? #10 0x564ffb710c10 in __dbcsr_tensor_split_MOD_dbcsr_t_split_blocks_generic at /workspace/cp2k/exts/dbcsr/src/tensors/dbcsr_tensor_split.F:195 #11 0x564ffb716093 in __dbcsr_tensor_split_MOD_dbcsr_t_make_compatible_blocks at /workspace/cp2k/exts/dbcsr/src/tensors/dbcsr_tensor_split.F:602 #12 0x564ffb6aa794 in dbcsr_t_copy_expert at /workspace/cp2k/exts/dbcsr/src/tensors/dbcsr_tensor.F:208 #13 0x564ffb6ccd7c in __dbcsr_tensor_MOD_dbcsr_t_copy at /workspace/cp2k/exts/dbcsr/src/tensors/dbcsr_tensor.F:135 #14 0x564ffabe7e40 in __mp2_integrals_MOD_mp2_ri_gpw_compute_in at /workspace/cp2k/src/mp2_integrals.F:887 #15 0x564ffaab14fb in __mp2_gpw_MOD_mp2_gpw_main at /workspace/cp2k/src/mp2_gpw.F:424 #16 0x564ffaa22a54 in __mp2_MOD_mp2_main at /workspace/cp2k/src/mp2.F:677 #17 0x564ff9fbcd46 in __qs_energy_MOD_qs_energies at /workspace/cp2k/src/qs_energy.F:91 #18 0x564ff98f4c57 in __qs_force_MOD_qs_calc_energy_force at /workspace/cp2k/src/qs_force.F:116 #19 0x564ff9887c13 in __force_env_methods_MOD_force_env_calc_energy_force at /workspace/cp2k/src/force_env_methods.F:270 #20 0x564ff94e148c in cp2k_run at /workspace/cp2k/src/start/cp2k_runs.F:337 #21 0x564ff94e2e94 in __cp2k_runs_MOD_run_input at /workspace/cp2k/src/start/cp2k_runs.F:975 #22 0x564ff94c0bae in cp2k at /workspace/cp2k/src/start/cp2k.F:337 #23 0x564ff949183e 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-2020-09-19_22-06-12/QS/regtest-gw-cubic/G0W0_H2O_PBE0.inp.out Total energy: -17.16278070208915 !-----------------------------------------------------------------------------! 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]: 275 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 Program received signal SIGSEGV: Segmentation fault - invalid memory reference. Backtrace for this error: #0 0x7f6360fffea7 in ??? #1 0x7f6360fff0dd in ??? #2 0x7f636044cfcf in ??? #3 0x561055db2c84 in __dbcsr_tensor_index_MOD_get_2d_indices_tensor at /workspace/cp2k/exts/dbcsr/src/tensors/dbcsr_tensor_index.F:293 #4 0x561055de89af in __dbcsr_tensor_block_MOD_dbcsr_t_reserve_blocks_index at /workspace/cp2k/exts/dbcsr/src/tensors/dbcsr_tensor_block.F:298 #5 0x561055de9739 in __dbcsr_tensor_block_MOD_dbcsr_t_reserve_blocks_index_array at /workspace/cp2k/exts/dbcsr/src/tensors/dbcsr_tensor_block.F:266 #6 0x561055d8b6a9 in __dbcsr_tensor_split_MOD_dbcsr_t_split_blocks_generic at /workspace/cp2k/exts/dbcsr/src/tensors/dbcsr_tensor_split.F:220 #7 0x561055d90093 in __dbcsr_tensor_split_MOD_dbcsr_t_make_compatible_blocks at /workspace/cp2k/exts/dbcsr/src/tensors/dbcsr_tensor_split.F:602 #8 0x561055d24794 in dbcsr_t_copy_expert at /workspace/cp2k/exts/dbcsr/src/tensors/dbcsr_tensor.F:208 #9 0x561055d46d7c in __dbcsr_tensor_MOD_dbcsr_t_copy at /workspace/cp2k/exts/dbcsr/src/tensors/dbcsr_tensor.F:135 #10 0x561055261e40 in __mp2_integrals_MOD_mp2_ri_gpw_compute_in at /workspace/cp2k/src/mp2_integrals.F:887 #11 0x56105512b4fb in __mp2_gpw_MOD_mp2_gpw_main at /workspace/cp2k/src/mp2_gpw.F:424 #12 0x56105509ca54 in __mp2_MOD_mp2_main at /workspace/cp2k/src/mp2.F:677 #13 0x561054636d46 in __qs_energy_MOD_qs_energies at /workspace/cp2k/src/qs_energy.F:91 #14 0x561053f6ec57 in __qs_force_MOD_qs_calc_energy_force at /workspace/cp2k/src/qs_force.F:116 #15 0x561053f01c13 in __force_env_methods_MOD_force_env_calc_energy_force at /workspace/cp2k/src/force_env_methods.F:270 #16 0x561053b5b48c in cp2k_run at /workspace/cp2k/src/start/cp2k_runs.F:337 #17 0x561053b5ce94 in __cp2k_runs_MOD_run_input at /workspace/cp2k/src/start/cp2k_runs.F:975 #18 0x561053b3abae in cp2k at /workspace/cp2k/src/start/cp2k.F:337 #19 0x561053b0b83e 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-2020-09-19_22-06-12/QS/regtest-gw-cubic/G0W0_H2O_PBE0_30_pts.inp.out Total energy: -17.17848182405851 !-----------------------------------------------------------------------------! 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]: 126 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]: 277 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 0x7f712050cea7 in ??? #1 0x7f712050c0dd in ??? #2 0x7f711f959fcf in ??? #3 0x5619b4957e35 in __dbcsr_tensor_index_MOD_get_2d_indices_tensor at /workspace/cp2k/exts/dbcsr/src/tensors/dbcsr_tensor_index.F:298 #4 0x5619b498d9af in __dbcsr_tensor_block_MOD_dbcsr_t_reserve_blocks_index at /workspace/cp2k/exts/dbcsr/src/tensors/dbcsr_tensor_block.F:298 #5 0x5619b498e739 in __dbcsr_tensor_block_MOD_dbcsr_t_reserve_blocks_index_array at /workspace/cp2k/exts/dbcsr/src/tensors/dbcsr_tensor_block.F:266 #6 0x5619b49306a9 in __dbcsr_tensor_split_MOD_dbcsr_t_split_blocks_generic at /workspace/cp2k/exts/dbcsr/src/tensors/dbcsr_tensor_split.F:220 #7 0x5619b4935093 in __dbcsr_tensor_split_MOD_dbcsr_t_make_compatible_blocks at /workspace/cp2k/exts/dbcsr/src/tensors/dbcsr_tensor_split.F:602 #8 0x5619b48c9794 in dbcsr_t_copy_expert at /workspace/cp2k/exts/dbcsr/src/tensors/dbcsr_tensor.F:208 #9 0x5619b48ebd7c in __dbcsr_tensor_MOD_dbcsr_t_copy at /workspace/cp2k/exts/dbcsr/src/tensors/dbcsr_tensor.F:135 #10 0x5619b3e06e40 in __mp2_integrals_MOD_mp2_ri_gpw_compute_in at /workspace/cp2k/src/mp2_integrals.F:887 #11 0x5619b3cd04fb in __mp2_gpw_MOD_mp2_gpw_main at /workspace/cp2k/src/mp2_gpw.F:424 #12 0x5619b3c41a54 in __mp2_MOD_mp2_main at /workspace/cp2k/src/mp2.F:677 #13 0x5619b31dbd46 in __qs_energy_MOD_qs_energies at /workspace/cp2k/src/qs_energy.F:91 #14 0x5619b2b13c57 in __qs_force_MOD_qs_calc_energy_force at /workspace/cp2k/src/qs_force.F:116 #15 0x5619b2aa6c13 in __force_env_methods_MOD_force_env_calc_energy_force at /workspace/cp2k/src/force_env_methods.F:270 #16 0x5619b270048c in cp2k_run at /workspace/cp2k/src/start/cp2k_runs.F:337 #17 0x5619b2701e94 in __cp2k_runs_MOD_run_input at /workspace/cp2k/src/start/cp2k_runs.F:975 #18 0x5619b26dfbae in cp2k at /workspace/cp2k/src/start/cp2k.F:337 #19 0x5619b26b083e 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-2020-09-19_22-06-12/QS/regtest-rpa-cubic-scaling/Cubic_RPA_H2O_standard.inp.out *** WARNING in pw/ps_wavelet_methods.F:235 :: Density non-zero on the *** *** edges of the unit cell: wrong results in WAVELET solver *** 7 DIIS/Diag. 0.12E-02 0.2 0.00224208 -17.1690009419 2.09E-08 *** WARNING in pw/ps_wavelet_methods.F:235 :: Density non-zero on the *** *** edges of the unit cell: wrong results in WAVELET solver *** 8 DIIS/Diag. 0.13E-02 0.2 0.00061267 -17.1690010511 -1.09E-07 *** WARNING in pw/ps_wavelet_methods.F:235 :: Density non-zero on the *** *** edges of the unit cell: wrong results in WAVELET solver *** 9 DIIS/Diag. 0.93E-04 0.2 0.00006361 -17.1690017843 -7.33E-07 *** WARNING in pw/ps_wavelet_methods.F:235 :: Density non-zero on the *** *** edges of the unit cell: wrong results in WAVELET solver *** 10 DIIS/Diag. 0.28E-05 0.2 0.00000193 -17.1690017891 -4.76E-09 *** WARNING in pw/ps_wavelet_methods.F:235 :: Density non-zero on the *** *** edges of the unit cell: wrong results in WAVELET solver *** 11 DIIS/Diag. 0.10E-05 0.2 0.00000038 -17.1690017891 -3.56E-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 -2.27E-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 -3.55E-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: 12.94802073286678 Hartree energy: 18.48292281353525 Exchange-correlation energy: -4.25279040146286 Total energy: -17.16900178906107 !-----------------------------------------------------------------------------! 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 0x7fee51585ea7 in ??? #1 0x7fee515850dd in ??? #2 0x7fee509d2fcf in ??? #3 0x7fee532d7898 in ??? EXIT CODE: 139 MEANING: RUNTIME FAIL xxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxx xxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxx /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-09-19_22-06-12/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]: 275 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 0x7fa68e0c7ea7 in ??? #1 0x7fa68e0c70dd in ??? #2 0x7fa68d514fcf in ??? #3 0x7fa68d514f47 in ??? #4 0x7fa68d5168b0 in ??? #5 0x7fa68d55f906 in ??? #6 0x7fa68d566979 in ??? #7 0x7fa68d566c1d in ??? #8 0x7fa68d56a847 in ??? #9 0x7fa68d56d35c in ??? #10 0x55835bac4c10 in __dbcsr_tensor_split_MOD_dbcsr_t_split_blocks_generic at /workspace/cp2k/exts/dbcsr/src/tensors/dbcsr_tensor_split.F:195 #11 0x55835baca093 in __dbcsr_tensor_split_MOD_dbcsr_t_make_compatible_blocks at /workspace/cp2k/exts/dbcsr/src/tensors/dbcsr_tensor_split.F:602 #12 0x55835ba5e794 in dbcsr_t_copy_expert at /workspace/cp2k/exts/dbcsr/src/tensors/dbcsr_tensor.F:208 #13 0x55835ba80d7c in __dbcsr_tensor_MOD_dbcsr_t_copy at /workspace/cp2k/exts/dbcsr/src/tensors/dbcsr_tensor.F:135 #14 0x55835af9be40 in __mp2_integrals_MOD_mp2_ri_gpw_compute_in at /workspace/cp2k/src/mp2_integrals.F:887 #15 0x55835ae654fb in __mp2_gpw_MOD_mp2_gpw_main at /workspace/cp2k/src/mp2_gpw.F:424 #16 0x55835add6a54 in __mp2_MOD_mp2_main at /workspace/cp2k/src/mp2.F:677 #17 0x55835a370d46 in __qs_energy_MOD_qs_energies at /workspace/cp2k/src/qs_energy.F:91 #18 0x558359ca8c57 in __qs_force_MOD_qs_calc_energy_force at /workspace/cp2k/src/qs_force.F:116 #19 0x558359c3bc13 in __force_env_methods_MOD_force_env_calc_energy_force at /workspace/cp2k/src/force_env_methods.F:270 #20 0x55835989548c in cp2k_run at /workspace/cp2k/src/start/cp2k_runs.F:337 #21 0x558359896e94 in __cp2k_runs_MOD_run_input at /workspace/cp2k/src/start/cp2k_runs.F:975 #22 0x558359874bae in cp2k at /workspace/cp2k/src/start/cp2k.F:337 #23 0x55835984583e 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-2020-09-19_22-06-12/QS/regtest-rpa-cubic-scaling/Cubic_RPA_H2O_check_filtering.inp.out 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 -2.27E-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 -3.55E-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: 12.94802073286678 Hartree energy: 18.48292281353525 Exchange-correlation energy: -4.25279040146286 Total energy: -17.16900178906107 !-----------------------------------------------------------------------------! 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: Program received signal SIGSEGV: Segmentation fault - invalid memory reference. Backtrace for this error: #0 0x7f21581dfea7 in ??? #1 0x7f21581df0dd in ??? #2 0x7f215762cfcf in ??? #3 0x7f2159f314e0 in ??? #0 0x7f21581dfea7 in ??? #4 0x7f2159f316fa in ??? #1 0x7f21581df0dd in ??? #5 0x7f2158b82990 in ??? #6 0x7f2158b82bde in ??? #2 0x7f215762cfcf in ??? #7 0x7f215b1346da in ??? #3 0x7f2159f314f7 in ??? #8 0x7f215770fa3e in ??? #9 0xffffffffffffffff in ??? #4 0x7f2159f316fa in ??? #5 0x7f2158b82990 in ??? #6 0x7f2158b831ee in ??? #7 0x7f2158b837ca in ??? EXIT CODE: 139 MEANING: RUNTIME FAIL xxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxx xxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxx /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-09-19_22-06-12/QS/regtest-rpa-cubic-scaling/Cubic_RPA_2x_H2_check_filtering.inp.out 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 4 4.000 1.000 SCF WAVEFUNCTION OPTIMIZATION Step Update method Time Convergence Total energy Change ------------------------------------------------------------------------------ 1 P_Mix/Diag. 0.40E+00 0.2 0.22566593 -1.8084182951 -1.81E+00 2 P_Mix/Diag. 0.40E+00 0.3 0.13902180 -1.9075293180 -9.91E-02 3 P_Mix/Diag. 0.40E+00 0.2 0.08540188 -1.9664247359 -5.89E-02 4 DIIS/Diag. 0.39E-02 0.3 0.05356014 -2.0015740050 -3.51E-02 5 DIIS/Diag. 0.35E-03 0.3 0.00007043 -2.0540898136 -5.25E-02 6 DIIS/Diag. 0.24E-03 0.2 0.00004036 -2.0540898392 -2.56E-08 7 DIIS/Diag. 0.73E-04 0.2 0.00001351 -2.0540898616 -2.24E-08 8 DIIS/Diag. 0.89E-05 0.2 0.00000206 -2.0540898643 -2.72E-09 9 DIIS/Diag. 0.47E-09 0.3 3.6598E-10 -2.0540898644 -4.26E-11 *** SCF run converged in 9 steps *** Electronic density on regular grids: -4.0000136363 -0.0000136363 Core density on regular grids: 4.0020913270 0.0020913270 Total charge density on r-space grids: 0.0020776907 Total charge density g-space grids: 0.0020776907 Overlap energy of the core charge distribution: 0.00000000000000 Self energy of the core charge distribution: -5.64189583547756 Core Hamiltonian energy: 1.48361081620790 Hartree energy: 3.22654858003396 Exchange-correlation energy: -1.12235342515292 Total energy: -2.05408986438863 !-----------------------------------------------------------------------------! Mulliken Population Analysis # Atom Element Kind Atomic population Net charge 1 H 1 1.000000 0.000000 2 H 1 1.000000 -0.000000 3 H 1 1.000000 -0.000000 4 H 1 1.000000 0.000000 # Total charge 4.000000 0.000000 !-----------------------------------------------------------------------------! !-----------------------------------------------------------------------------! Hirshfeld Charges #Atom Element Kind Ref Charge Population Net charge 1 H 1 1.000 0.904 0.096 2 H 1 1.000 0.904 0.096 3 H 1 1.000 0.904 0.096 4 H 1 1.000 0.904 0.096 Total Charge 0.384 !-----------------------------------------------------------------------------! RI-RPA section -------------- ERI_MME| Potential: Coulomb ERI_MME| Cutoff for ERIs [a.u.]: 118.2 ERI_MME| Number of terms in minimax approximation: 20 ERI_MME| Estimated absolute error for normalized Hermite-Gaussian basis ERI_MME| Minimax error: 1.45E-06 ERI_MME| Cutoff error: 2.10E-06 ERI_MME| Total error (minimax + cutoff): 3.55E-06 RI_INFO| RI metric: IDENTITY RI_INFO| Number of auxiliary basis functions: 56 GENERAL_INFO| Number of basis functions: 20 GENERAL_INFO| Number of occupied orbitals: 2 GENERAL_INFO| Number of virtual orbitals: 18 Program received signal SIGSEGV: Segmentation fault - invalid memory reference. Backtrace for this error: #0 0x7f30e0ec0ea7 in ??? #1 0x7f30e0ec00dd in ??? #2 0x7f30e030dfcf in ??? #3 0x7f30e2c12898 in ??? EXIT CODE: 139 MEANING: RUNTIME FAIL xxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxx xxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxx /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-09-19_22-06-12/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: 12.93796556632162 Hartree energy: 18.49511170835081 Exchange-correlation energy: -3.26215857516480 Hartree-Fock Exchange energy: -0.98654446759655 Total energy: -17.16278070208916 !-----------------------------------------------------------------------------! 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 0x7f5d035ccea7 in ??? #1 0x7f5d035cc0dd in ??? #2 0x7f5d02a19fcf in ??? #3 0x7f5d02a19f47 in ??? #4 0x7f5d02a1b8b0 in ??? #5 0x7f5d02a64906 in ??? #6 0x7f5d02a6b979 in ??? #7 0x7f5d02a6bc1d in ??? #8 0x7f5d02a6f847 in ??? #9 0x7f5d02a7235c in ??? #10 0x55ccc4070c10 in __dbcsr_tensor_split_MOD_dbcsr_t_split_blocks_generic at /workspace/cp2k/exts/dbcsr/src/tensors/dbcsr_tensor_split.F:195 #11 0x55ccc4076093 in __dbcsr_tensor_split_MOD_dbcsr_t_make_compatible_blocks at /workspace/cp2k/exts/dbcsr/src/tensors/dbcsr_tensor_split.F:602 #12 0x55ccc400a794 in dbcsr_t_copy_expert at /workspace/cp2k/exts/dbcsr/src/tensors/dbcsr_tensor.F:208 #13 0x55ccc402cd7c in __dbcsr_tensor_MOD_dbcsr_t_copy at /workspace/cp2k/exts/dbcsr/src/tensors/dbcsr_tensor.F:135 #14 0x55ccc3547e40 in __mp2_integrals_MOD_mp2_ri_gpw_compute_in at /workspace/cp2k/src/mp2_integrals.F:887 #15 0x55ccc34114fb in __mp2_gpw_MOD_mp2_gpw_main at /workspace/cp2k/src/mp2_gpw.F:424 #16 0x55ccc3382a54 in __mp2_MOD_mp2_main at /workspace/cp2k/src/mp2.F:677 #17 0x55ccc291cd46 in __qs_energy_MOD_qs_energies at /workspace/cp2k/src/qs_energy.F:91 #18 0x55ccc2254c57 in __qs_force_MOD_qs_calc_energy_force at /workspace/cp2k/src/qs_force.F:116 #19 0x55ccc21e7c13 in __force_env_methods_MOD_force_env_calc_energy_force at /workspace/cp2k/src/force_env_methods.F:270 #20 0x55ccc1e4148c in cp2k_run at /workspace/cp2k/src/start/cp2k_runs.F:337 #21 0x55ccc1e42e94 in __cp2k_runs_MOD_run_input at /workspace/cp2k/src/start/cp2k_runs.F:975 #22 0x55ccc1e20bae in cp2k at /workspace/cp2k/src/start/cp2k.F:337 #23 0x55ccc1df183e 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-2020-09-19_22-06-12/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 0.3 0.31362146 -7.0759197535 -7.08E+00 2 P_Mix/Diag. 0.40E+00 0.3 0.14274562 -7.1931487799 -1.17E-01 3 P_Mix/Diag. 0.40E+00 0.3 0.08924018 -7.2627264758 -6.96E-02 4 DIIS/Diag. 0.93E-02 0.3 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 0.3 0.00814911 -7.3694597136 1.94E-04 7 DIIS/Diag. 0.91E-03 0.3 0.00082314 -7.3696922203 -2.33E-04 8 DIIS/Diag. 0.37E-03 0.3 0.00017316 -7.3696939347 -1.71E-06 9 DIIS/Diag. 0.90E-04 0.3 0.00006867 -7.3696941232 -1.88E-07 10 DIIS/Diag. 0.44E-04 0.3 0.00004066 -7.3696941361 -1.29E-08 11 DIIS/Diag. 0.20E-04 0.3 0.00001001 -7.3696941384 -2.27E-09 12 DIIS/Diag. 0.79E-05 0.3 0.00000591 -7.3696941388 -3.90E-10 13 DIIS/Diag. 0.19E-06 0.3 0.00000020 -7.3696941389 -9.34E-11 14 DIIS/Diag. 0.69E-07 0.3 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: 5.44572634899475 Hartree energy: 7.47692021457851 Exchange-correlation energy: -2.72591123777257 Total energy: -7.36969413885981 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 0x7f7ef2841ea7 in ??? #1 0x7f7ef28410dd in ??? #2 0x7f7ef1c8efcf in ??? #3 0x7f7ef4593898 in ??? EXIT CODE: 139 MEANING: RUNTIME FAIL xxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxx xxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxx /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-09-19_22-06-12/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 0.00000740 -17.3271644034 -3.38E-09 10 DIIS/Diag. 0.14E-05 0.1 0.00000110 -17.3271644035 -8.96E-11 11 DIIS/Diag. 0.93E-06 0.1 0.00000063 -17.3271644035 -9.27E-13 12 DIIS/Diag. 0.57E-06 0.1 0.00000026 -17.3271644035 -3.06E-13 13 DIIS/Diag. 0.17E-06 0.1 0.00000003 -17.3271644035 -8.17E-14 *** 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: 13.05336992376761 Hartree energy: 18.22608522107866 Exchange-correlation energy: -4.25946461432704 Total energy: -17.32716440348102 !-----------------------------------------------------------------------------! 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]: 123 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]: 255 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 0x7f9513140ea7 in ??? #1 0x7f95131400dd in ??? #2 0x7f951258dfcf in ??? #3 0x7f9514e92898 in ??? EXIT CODE: 139 MEANING: RUNTIME FAIL xxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxx xxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxx /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-09-19_22-06-12/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 0.1 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 0.1 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 0.1 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 -2.27E-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 -3.55E-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: 12.94802073286678 Hartree energy: 18.48292281353525 Exchange-correlation energy: -4.25279040146286 Total energy: -17.16900178906107 !-----------------------------------------------------------------------------! 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 0x7fe627d8bea7 in ??? #1 0x7fe627d8b0dd in ??? #2 0x7fe6271d8fcf in ??? #3 0x7fe629add898 in ??? EXIT CODE: 139 MEANING: RUNTIME FAIL xxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxx xxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxx /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-09-19_22-06-12/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]: 144 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]: 281 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 0x7f97458d9ea7 in ??? #1 0x7f97458d90dd in ??? #2 0x7f9744d26fcf in ??? #3 0x7f9744d26f47 in ??? #4 0x7f9744d288b0 in ??? #5 0x7f9744d71906 in ??? #6 0x7f9744d78979 in ??? #7 0x7f9744d78c1d in ??? #8 0x7f9744d7c847 in ??? #9 0x7f9744d7f35c in ??? #10 0x5618ae167d1f in __dbcsr_ptr_util_MOD_mem_alloc_i at /workspace/cp2k/exts/dbcsr/src/data/dbcsr_ptr_util.F:346 #11 0x5618ae167d1f in __dbcsr_ptr_util_MOD_ensure_array_size_i at /workspace/cp2k/exts/dbcsr/src/data/dbcsr_ptr_util.F:266 #12 0x5618ae2b32f4 in __dbcsr_index_operations_MOD_dbcsr_addto_index_array at /workspace/cp2k/exts/dbcsr/src/block/dbcsr_index_operations.F:414 #13 0x5618ae06ed34 in __dbcsr_block_access_MOD_dbcsr_reserve_blocks at /workspace/cp2k/exts/dbcsr/src/block/dbcsr_block_access.F:621 #14 0x5618ae2794c8 in __dbcsr_tas_base_MOD_dbcsr_tas_reserve_blocks_index at /workspace/cp2k/exts/dbcsr/src/tas/dbcsr_tas_base.F:772 #15 0x5618ae13ba03 in __dbcsr_tensor_block_MOD_dbcsr_t_reserve_blocks_index at /workspace/cp2k/exts/dbcsr/src/tensors/dbcsr_tensor_block.F:302 #16 0x5618ae13c739 in __dbcsr_tensor_block_MOD_dbcsr_t_reserve_blocks_index_array at /workspace/cp2k/exts/dbcsr/src/tensors/dbcsr_tensor_block.F:266 #17 0x5618ae0de6a9 in __dbcsr_tensor_split_MOD_dbcsr_t_split_blocks_generic at /workspace/cp2k/exts/dbcsr/src/tensors/dbcsr_tensor_split.F:220 #18 0x5618ae0e3093 in __dbcsr_tensor_split_MOD_dbcsr_t_make_compatible_blocks at /workspace/cp2k/exts/dbcsr/src/tensors/dbcsr_tensor_split.F:602 #19 0x5618ae077794 in dbcsr_t_copy_expert at /workspace/cp2k/exts/dbcsr/src/tensors/dbcsr_tensor.F:208 #20 0x5618ae099d7c in __dbcsr_tensor_MOD_dbcsr_t_copy at /workspace/cp2k/exts/dbcsr/src/tensors/dbcsr_tensor.F:135 #21 0x5618ad5b4e40 in __mp2_integrals_MOD_mp2_ri_gpw_compute_in at /workspace/cp2k/src/mp2_integrals.F:887 #22 0x5618ad47e4fb in __mp2_gpw_MOD_mp2_gpw_main at /workspace/cp2k/src/mp2_gpw.F:424 #23 0x5618ad3efa54 in __mp2_MOD_mp2_main at /workspace/cp2k/src/mp2.F:677 #24 0x5618ac989d46 in __qs_energy_MOD_qs_energies at /workspace/cp2k/src/qs_energy.F:91 #25 0x5618ac2c1c57 in __qs_force_MOD_qs_calc_energy_force at /workspace/cp2k/src/qs_force.F:116 #26 0x5618ac254c13 in __force_env_methods_MOD_force_env_calc_energy_force at /workspace/cp2k/src/force_env_methods.F:270 #27 0x5618abeae48c in cp2k_run at /workspace/cp2k/src/start/cp2k_runs.F:337 #28 0x5618abeafe94 in __cp2k_runs_MOD_run_input at /workspace/cp2k/src/start/cp2k_runs.F:975 #29 0x5618abe8dbae in cp2k at /workspace/cp2k/src/start/cp2k.F:337 #30 0x5618abe5e83e 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-2020-09-19_22-06-12/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: 12.44997987456169 Hartree energy: 18.86944821386981 Exchange-correlation energy: -4.07342071490247 Total energy: -17.10114762319485 !-----------------------------------------------------------------------------! 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 0x7fa31c311ea7 in ??? #1 0x7fa31c3110dd in ??? #2 0x7fa31b75efcf in ??? #3 0x7fa31b75ef47 in ??? #4 0x7fa31b7608b0 in ??? #5 0x7fa31b7a9906 in ??? #6 0x7fa31b7b0979 in ??? #7 0x7fa31b7b0c1d in ??? #8 0x7fa31b7b4847 in ??? #9 0x7fa31b7b735c in ??? #10 0x55fefd6eb0ef in __dbcsr_ptr_util_MOD_mem_alloc_d at /workspace/cp2k/exts/dbcsr/src/data/dbcsr_ptr_util.F:346 #11 0x55fefd6eb0ef in __dbcsr_ptr_util_MOD_ensure_array_size_d at /workspace/cp2k/exts/dbcsr/src/data/dbcsr_ptr_util.F:266 #12 0x55fefd6e386c in __dbcsr_data_methods_MOD_dbcsr_data_ensure_size at /workspace/cp2k/exts/dbcsr/src/data/dbcsr_data_methods.F:359 #13 0x55fefd5ef07f in __dbcsr_block_access_MOD_dbcsr_reserve_blocks at /workspace/cp2k/exts/dbcsr/src/block/dbcsr_block_access.F:629 #14 0x55fefd7f94c8 in __dbcsr_tas_base_MOD_dbcsr_tas_reserve_blocks_index at /workspace/cp2k/exts/dbcsr/src/tas/dbcsr_tas_base.F:772 #15 0x55fefd6bba03 in __dbcsr_tensor_block_MOD_dbcsr_t_reserve_blocks_index at /workspace/cp2k/exts/dbcsr/src/tensors/dbcsr_tensor_block.F:302 #16 0x55fefd6bc739 in __dbcsr_tensor_block_MOD_dbcsr_t_reserve_blocks_index_array at /workspace/cp2k/exts/dbcsr/src/tensors/dbcsr_tensor_block.F:266 #17 0x55fefd65e6a9 in __dbcsr_tensor_split_MOD_dbcsr_t_split_blocks_generic at /workspace/cp2k/exts/dbcsr/src/tensors/dbcsr_tensor_split.F:220 #18 0x55fefd663093 in __dbcsr_tensor_split_MOD_dbcsr_t_make_compatible_blocks at /workspace/cp2k/exts/dbcsr/src/tensors/dbcsr_tensor_split.F:602 #19 0x55fefd5f7794 in dbcsr_t_copy_expert at /workspace/cp2k/exts/dbcsr/src/tensors/dbcsr_tensor.F:208 #20 0x55fefd619d7c in __dbcsr_tensor_MOD_dbcsr_t_copy at /workspace/cp2k/exts/dbcsr/src/tensors/dbcsr_tensor.F:135 #21 0x55fefcb34e40 in __mp2_integrals_MOD_mp2_ri_gpw_compute_in at /workspace/cp2k/src/mp2_integrals.F:887 #22 0x55fefc9fe4fb in __mp2_gpw_MOD_mp2_gpw_main at /workspace/cp2k/src/mp2_gpw.F:424 #23 0x55fefc96fa54 in __mp2_MOD_mp2_main at /workspace/cp2k/src/mp2.F:677 #24 0x55fefbf09d46 in __qs_energy_MOD_qs_energies at /workspace/cp2k/src/qs_energy.F:91 #25 0x55fefb841c57 in __qs_force_MOD_qs_calc_energy_force at /workspace/cp2k/src/qs_force.F:116 #26 0x55fefb7d4c13 in __force_env_methods_MOD_force_env_calc_energy_force at /workspace/cp2k/src/force_env_methods.F:270 #27 0x55fefb42e48c in cp2k_run at /workspace/cp2k/src/start/cp2k_runs.F:337 #28 0x55fefb42fe94 in __cp2k_runs_MOD_run_input at /workspace/cp2k/src/start/cp2k_runs.F:975 #29 0x55fefb40dbae in cp2k at /workspace/cp2k/src/start/cp2k.F:337 #30 0x55fefb3de83e 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-2020-09-19_22-06-12/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 0.3 0.08980365 -17.0198284161 -1.81E-02 5 P_Mix/Diag. 0.40E+00 0.3 0.03754975 -17.0308456371 -1.10E-02 6 P_Mix/Diag. 0.40E+00 0.3 0.03055452 -17.0374897218 -6.64E-03 7 P_Mix/Diag. 0.40E+00 0.3 0.01479538 -17.0414809998 -3.99E-03 8 P_Mix/Diag. 0.40E+00 0.3 0.01127246 -17.0438767985 -2.40E-03 9 P_Mix/Diag. 0.40E+00 0.3 0.00589759 -17.0453144585 -1.44E-03 10 P_Mix/Diag. 0.40E+00 0.3 0.00417262 -17.0461770583 -8.63E-04 11 P_Mix/Diag. 0.40E+00 0.3 0.00229791 -17.0466945936 -5.18E-04 12 P_Mix/Diag. 0.40E+00 0.3 0.00155066 -17.0470051013 -3.11E-04 13 P_Mix/Diag. 0.40E+00 0.3 0.00088335 -17.0471914009 -1.86E-04 14 P_Mix/Diag. 0.40E+00 0.3 0.00057733 -17.0473031789 -1.12E-04 15 P_Mix/Diag. 0.40E+00 0.3 0.00033630 -17.0473702453 -6.71E-05 16 P_Mix/Diag. 0.40E+00 0.3 0.00021506 -17.0474104850 -4.02E-05 17 P_Mix/Diag. 0.40E+00 0.3 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 0.2 0.00004780 -17.0474578068 -8.69E-06 20 P_Mix/Diag. 0.40E+00 0.2 0.00002980 -17.0474630219 -5.22E-06 21 P_Mix/Diag. 0.40E+00 0.2 0.00001790 -17.0474661510 -3.13E-06 22 P_Mix/Diag. 0.40E+00 0.2 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: 12.41823174166046 Hartree energy: 18.95350009063067 Exchange-correlation energy: -4.07204599040162 Total energy: -17.04746915483437 !-----------------------------------------------------------------------------! 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 0x7fc4ae444ea7 in ??? #1 0x7fc4ae4440dd in ??? #2 0x7fc4ad891fcf in ??? #3 0x7fc4b0196898 in ??? EXIT CODE: 139 MEANING: RUNTIME FAIL xxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxx xxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxx /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-09-19_22-06-12/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]: 144 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]: 283 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 0x7fee06121ea7 in ??? #1 0x7fee061210dd in ??? #2 0x7fee0556efcf in ??? #3 0x7fee0556ef47 in ??? #4 0x7fee055708b0 in ??? #5 0x7fee055b9906 in ??? #6 0x7fee055c0979 in ??? #7 0x7fee055c0c1d in ??? #8 0x7fee055c4847 in ??? #9 0x7fee055c735c in ??? #10 0x5559dc851d1f in __dbcsr_ptr_util_MOD_mem_alloc_i at /workspace/cp2k/exts/dbcsr/src/data/dbcsr_ptr_util.F:346 #11 0x5559dc851d1f in __dbcsr_ptr_util_MOD_ensure_array_size_i at /workspace/cp2k/exts/dbcsr/src/data/dbcsr_ptr_util.F:266 #12 0x5559dc99d2f4 in __dbcsr_index_operations_MOD_dbcsr_addto_index_array at /workspace/cp2k/exts/dbcsr/src/block/dbcsr_index_operations.F:414 #13 0x5559dc758d34 in __dbcsr_block_access_MOD_dbcsr_reserve_blocks at /workspace/cp2k/exts/dbcsr/src/block/dbcsr_block_access.F:621 #14 0x5559dc9634c8 in __dbcsr_tas_base_MOD_dbcsr_tas_reserve_blocks_index at /workspace/cp2k/exts/dbcsr/src/tas/dbcsr_tas_base.F:772 #15 0x5559dc825a03 in __dbcsr_tensor_block_MOD_dbcsr_t_reserve_blocks_index at /workspace/cp2k/exts/dbcsr/src/tensors/dbcsr_tensor_block.F:302 #16 0x5559dc826739 in __dbcsr_tensor_block_MOD_dbcsr_t_reserve_blocks_index_array at /workspace/cp2k/exts/dbcsr/src/tensors/dbcsr_tensor_block.F:266 #17 0x5559dc7c86a9 in __dbcsr_tensor_split_MOD_dbcsr_t_split_blocks_generic at /workspace/cp2k/exts/dbcsr/src/tensors/dbcsr_tensor_split.F:220 #18 0x5559dc7cd093 in __dbcsr_tensor_split_MOD_dbcsr_t_make_compatible_blocks at /workspace/cp2k/exts/dbcsr/src/tensors/dbcsr_tensor_split.F:602 #19 0x5559dc761794 in dbcsr_t_copy_expert at /workspace/cp2k/exts/dbcsr/src/tensors/dbcsr_tensor.F:208 #20 0x5559dc783d7c in __dbcsr_tensor_MOD_dbcsr_t_copy at /workspace/cp2k/exts/dbcsr/src/tensors/dbcsr_tensor.F:135 #21 0x5559dbc9ee40 in __mp2_integrals_MOD_mp2_ri_gpw_compute_in at /workspace/cp2k/src/mp2_integrals.F:887 #22 0x5559dbb684fb in __mp2_gpw_MOD_mp2_gpw_main at /workspace/cp2k/src/mp2_gpw.F:424 #23 0x5559dbad9a54 in __mp2_MOD_mp2_main at /workspace/cp2k/src/mp2.F:677 #24 0x5559db073d46 in __qs_energy_MOD_qs_energies at /workspace/cp2k/src/qs_energy.F:91 #25 0x5559da9abc57 in __qs_force_MOD_qs_calc_energy_force at /workspace/cp2k/src/qs_force.F:116 #26 0x5559da93ec13 in __force_env_methods_MOD_force_env_calc_energy_force at /workspace/cp2k/src/force_env_methods.F:270 #27 0x5559da59848c in cp2k_run at /workspace/cp2k/src/start/cp2k_runs.F:337 #28 0x5559da599e94 in __cp2k_runs_MOD_run_input at /workspace/cp2k/src/start/cp2k_runs.F:975 #29 0x5559da577bae in cp2k at /workspace/cp2k/src/start/cp2k.F:337 #30 0x5559da54883e 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-2020-09-19_22-06-12/QS/regtest-rpa-cubic-scaling/RPA_kpoints_H2O_batched.inp.out ===== Routine Calling Stack ===== ******************************************************************************* * ___ * * / \ * * [ABORT] * * \___/ list_routinestat_get: pos < 1 * * | * * O/| * * /| | * * / \ common/list_routinestat.F:25 * ******************************************************************************* ===== Routine Calling Stack ===== ******************************************************************************* * ___ * * / \ * * [ABORT] * * \___/ list_routinestat_get: pos < 1 * * | * * O/| * * /| | * * / \ common/list_routinestat.F:25 * ******************************************************************************* ===== Routine Calling Stack ===== ******************************************************************************* * ___ * * / \ * * [ABORT] * * \___/ list_routinestat_get: pos < 1 * * | * * O/| * * /| | * * / \ common/list_routinestat.F:25 * ******************************************************************************* ===== Routine Calling Stack ===== ******************************************************************************* * ___ * * / \ * * [ABORT] * * \___/ list_routinestat_get: pos < 1 * * | * * O/| * * /| | * * / \ common/list_routinestat.F:25 * ******************************************************************************* ===== Routine Calling Stack ===== ******************************************************************************* * ___ * * / \ * * [ABORT] * * \___/ list_routinestat_get: pos < 1 * * | * * O/| * * /| | * * / \ common/list_routinestat.F:25 * ******************************************************************************* ===== Routine Calling Stack ===== ******************************************************************************* * ___ * * / \ * * [ABORT] * * \___/ list_routinestat_get: pos < 1 * * | * * O/| * * /| | * * / \ common/list_routinestat.F:25 * ******************************************************************************* ===== Routine Calling Stack ===== ******************************************************************************* * ___ * * / \ * * [ABORT] * * \___/ list_routinestat_get: pos < 1 * EXIT CODE: 139 MEANING: RUNTIME FAIL xxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxx xxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxx /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-09-19_22-06-12/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: 12.41822955951447 Hartree energy: 18.95350175329139 Exchange-correlation energy: -4.07204716037891 Total energy: -17.04747084429693 !-----------------------------------------------------------------------------! 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 0x7fe760159ea7 in ??? #1 0x7fe7601590dd in ??? #2 0x7fe75f5a6fcf in ??? #3 0x7fe75f5a6f47 in ??? #4 0x7fe75f5a88b0 in ??? #5 0x7fe75f5f1906 in ??? #6 0x7fe75f5f8979 in ??? #7 0x7fe75f5f8c1d in ??? #8 0x7fe75f5fc847 in ??? #9 0x7fe75f5ff35c in ??? #10 0x55d7f3bf5c10 in __dbcsr_tensor_split_MOD_dbcsr_t_split_blocks_generic at /workspace/cp2k/exts/dbcsr/src/tensors/dbcsr_tensor_split.F:195 #11 0x55d7f3bfb093 in __dbcsr_tensor_split_MOD_dbcsr_t_make_compatible_blocks at /workspace/cp2k/exts/dbcsr/src/tensors/dbcsr_tensor_split.F:602 #12 0x55d7f3b8f794 in dbcsr_t_copy_expert at /workspace/cp2k/exts/dbcsr/src/tensors/dbcsr_tensor.F:208 #13 0x55d7f3bb1d7c in __dbcsr_tensor_MOD_dbcsr_t_copy at /workspace/cp2k/exts/dbcsr/src/tensors/dbcsr_tensor.F:135 #14 0x55d7f30cce40 in __mp2_integrals_MOD_mp2_ri_gpw_compute_in at /workspace/cp2k/src/mp2_integrals.F:887 #15 0x55d7f2f964fb in __mp2_gpw_MOD_mp2_gpw_main at /workspace/cp2k/src/mp2_gpw.F:424 #16 0x55d7f2f07a54 in __mp2_MOD_mp2_main at /workspace/cp2k/src/mp2.F:677 #17 0x55d7f24a1d46 in __qs_energy_MOD_qs_energies at /workspace/cp2k/src/qs_energy.F:91 #18 0x55d7f1dd9c57 in __qs_force_MOD_qs_calc_energy_force at /workspace/cp2k/src/qs_force.F:116 #19 0x55d7f1d6cc13 in __force_env_methods_MOD_force_env_calc_energy_force at /workspace/cp2k/src/force_env_methods.F:270 #20 0x55d7f19c648c in cp2k_run at /workspace/cp2k/src/start/cp2k_runs.F:337 #21 0x55d7f19c7e94 in __cp2k_runs_MOD_run_input at /workspace/cp2k/src/start/cp2k_runs.F:975 #22 0x55d7f19a5bae in cp2k at /workspace/cp2k/src/start/cp2k.F:337 #23 0x55d7f197683e 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-2020-09-19_22-06-12/QS/regtest-hfx-ri/H2O-hfx-coulomb.inp.out PW_GRID| Information for grid number 2 PW_GRID| Number of the reference grid 1 PW_GRID| Cutoff [a.u.] 50.0 PW_GRID| spherical cutoff: NO PW_GRID| Bounds 1 -16 15 Points: 32 PW_GRID| Bounds 2 -16 15 Points: 32 PW_GRID| Bounds 3 -16 15 Points: 32 PW_GRID| Volume element (a.u.^3) 0.2574E-01 Volume (a.u.^3) 843.5418 PW_GRID| Grid span FULLSPACE PW_GRID| Information for grid number 3 PW_GRID| Number of the reference grid 2 PW_GRID| Cutoff [a.u.] 16.7 PW_GRID| spherical cutoff: NO PW_GRID| Bounds 1 -9 8 Points: 18 PW_GRID| Bounds 2 -9 8 Points: 18 PW_GRID| Bounds 3 -9 8 Points: 18 PW_GRID| Volume element (a.u.^3) 0.1446 Volume (a.u.^3) 843.5418 PW_GRID| Grid span FULLSPACE PW_GRID| Information for grid number 4 PW_GRID| Number of the reference grid 2 PW_GRID| Cutoff [a.u.] 5.6 PW_GRID| spherical cutoff: NO PW_GRID| Bounds 1 -6 5 Points: 12 PW_GRID| Bounds 2 -6 5 Points: 12 PW_GRID| Bounds 3 -6 5 Points: 12 PW_GRID| Volume element (a.u.^3) 0.4882 Volume (a.u.^3) 843.5418 PW_GRID| Grid span FULLSPACE PW_GRID| Information for grid number 5 PW_GRID| Number of the reference grid 2 PW_GRID| Cutoff [a.u.] 1.9 PW_GRID| spherical cutoff: NO PW_GRID| Bounds 1 -3 2 Points: 6 PW_GRID| Bounds 2 -3 2 Points: 6 PW_GRID| Bounds 3 -3 2 Points: 6 PW_GRID| Volume element (a.u.^3) 3.905 Volume (a.u.^3) 843.5418 PW_GRID| Grid span FULLSPACE POISSON| Solver Martyna-Tuckerman (MT) POISSON| MT| Alpha 7.000 POISSON| MT| Relative cutoff 2.0 POISSON| Periodicity NONE RS_GRID| Information for grid number 2 RS_GRID| Bounds 1 -16 15 Points: 32 RS_GRID| Bounds 2 -16 15 Points: 32 RS_GRID| Bounds 3 -16 15 Points: 32 RS_GRID| Information for grid number 3 RS_GRID| Bounds 1 -9 8 Points: 18 RS_GRID| Bounds 2 -9 8 Points: 18 RS_GRID| Bounds 3 -9 8 Points: 18 RS_GRID| Information for grid number 4 RS_GRID| Bounds 1 -6 5 Points: 12 RS_GRID| Bounds 2 -6 5 Points: 12 RS_GRID| Bounds 3 -6 5 Points: 12 RS_GRID| Information for grid number 5 RS_GRID| Bounds 1 -3 2 Points: 6 RS_GRID| Bounds 2 -3 2 Points: 6 RS_GRID| Bounds 3 -3 2 Points: 6 malloc_consolidate(): invalid chunk size Program received signal SIGABRT: Process abort signal. Backtrace for this error: #0 0x7f5a0df1dea7 in ??? #1 0x7f5a0df1d0dd in ??? #2 0x7f5a0d36afcf in ??? #3 0x7f5a0d36af47 in ??? #4 0x7f5a0d36c8b0 in ??? #5 0x7f5a0d3b5906 in ??? #6 0x7f5a0d3bc979 in ??? #7 0x7f5a0d3bcc1d in ??? #8 0x7f5a0d3c0847 in ??? #9 0x7f5a0d3c335c in ??? #10 0x561c50579224 in hfx_ri_init at /workspace/cp2k/src/hfx_types.F:1343 #11 0x561c50579224 in hfx_ri_init_read_input at /workspace/cp2k/src/hfx_types.F:1175 #12 0x561c50579224 in hfx_ri_init_read_input_from_hfx at /workspace/cp2k/src/hfx_types.F:1071 #13 0x561c50579224 in __hfx_types_MOD_hfx_create at /workspace/cp2k/src/hfx_types.F:977 #14 0x561c5023c797 in __qs_environment_MOD_qs_init at /workspace/cp2k/src/qs_environment.F:413 #15 0x561c4fbcc2e6 in __f77_interface_MOD_create_force_env at /workspace/cp2k/src/f77_interface.F:776 #16 0x561c4f774e39 in cp2k_run at /workspace/cp2k/src/start/cp2k_runs.F:290 #17 0x561c4f778e94 in __cp2k_runs_MOD_run_input at /workspace/cp2k/src/start/cp2k_runs.F:975 #18 0x561c4f756bae in cp2k at /workspace/cp2k/src/start/cp2k.F:337 #19 0x561c4f72783e 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-2020-09-19_22-06-12/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 0x7f3431804ea7 in ??? #1 0x7f34318040dd in ??? #2 0x7f3430c51fcf in ??? #3 0x7f3430c51f47 in ??? #4 0x7f3430c538b0 in ??? #5 0x7f3430c9c906 in ??? #6 0x7f3430ca3979 in ??? #7 0x7f3430ca3c1d in ??? #8 0x7f3430ca7847 in ??? #9 0x7f3430caa35c in ??? #10 0x7f34318043c4 in ??? #11 0x7f34318c654b in ??? #12 0x7f34318d4d47 in ??? #13 0x560f9be083f8 in hfx_print_info at /workspace/cp2k/src/hfx_types.F:2675 #14 0x560f9be271ac in __hfx_types_MOD_hfx_create at /workspace/cp2k/src/hfx_types.F:985 #15 0x560f9bae8797 in __qs_environment_MOD_qs_init at /workspace/cp2k/src/qs_environment.F:413 #16 0x560f9b4782e6 in __f77_interface_MOD_create_force_env at /workspace/cp2k/src/f77_interface.F:776 #17 0x560f9b020e39 in cp2k_run at /workspace/cp2k/src/start/cp2k_runs.F:290 #18 0x560f9b024e94 in __cp2k_runs_MOD_run_input at /workspace/cp2k/src/start/cp2k_runs.F:975 #19 0x560f9b002bae in cp2k at /workspace/cp2k/src/start/cp2k.F:337 #20 0x560f9afd383e 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-2020-09-19_22-06-12/QS/regtest-hfx-ri/H2O-hfx-periodic-ri-truncated.inp.out 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 *** 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 0x7f8a418fcea7 in ??? #1 0x7f8a418fc0dd in ??? #2 0x7f8a40d49fcf in ??? #3 0x7f8a40d49f47 in ??? #4 0x7f8a40d4b8b0 in ??? #5 0x7f8a40d94906 in ??? #6 0x7f8a40d9b979 in ??? #7 0x7f8a40da0118 in ??? #8 0x7f8a40da235c in ??? #9 0x5579d103ca87 in new_dbcsr_tas_dist_t at /workspace/cp2k/exts/dbcsr/src/tensors/dbcsr_tensor_types.F:229 #10 0x5579d1043d66 in __dbcsr_tensor_types_MOD_dbcsr_t_distribution_new_expert at /workspace/cp2k/exts/dbcsr/src/tensors/dbcsr_tensor_types.F:645 #11 0x5579d1050490 in __dbcsr_tensor_types_MOD_dbcsr_t_distribution_new at /workspace/cp2k/exts/dbcsr/src/tensors/dbcsr_tensor_types.F:581 #12 0x5579cfd4533b in __qs_tensors_types_MOD_create_2c_tensor at /workspace/cp2k/src/qs_tensors_types.F:404 #13 0x5579cfc07fad in hfx_ri_init at /workspace/cp2k/src/hfx_types.F:1347 #14 0x5579cfc07fad in hfx_ri_init_read_input at /workspace/cp2k/src/hfx_types.F:1175 #15 0x5579cfc07fad in hfx_ri_init_read_input_from_hfx at /workspace/cp2k/src/hfx_types.F:1071 #16 0x5579cfc07fad in __hfx_types_MOD_hfx_create at /workspace/cp2k/src/hfx_types.F:977 #17 0x5579cf8ca797 in __qs_environment_MOD_qs_init at /workspace/cp2k/src/qs_environment.F:413 #18 0x5579cf25a2e6 in __f77_interface_MOD_create_force_env at /workspace/cp2k/src/f77_interface.F:776 #19 0x5579cee02e39 in cp2k_run at /workspace/cp2k/src/start/cp2k_runs.F:290 #20 0x5579cee06e94 in __cp2k_runs_MOD_run_input at /workspace/cp2k/src/start/cp2k_runs.F:975 #21 0x5579cede4bae in cp2k at /workspace/cp2k/src/start/cp2k.F:337 #22 0x5579cedb583e 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-2020-09-19_22-06-12/QS/regtest-hfx-ri/H2O-hybrid-b3lyp.inp.out 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 0x7fe5514f9ea7 in ??? #1 0x7fe5514f90dd in ??? #2 0x7fe550946fcf in ??? #3 0x7fe550946f47 in ??? #4 0x7fe5509488b0 in ??? #5 0x7fe550991906 in ??? #6 0x7fe550998979 in ??? #7 0x7fe550998c1d in ??? #8 0x7fe55099c847 in ??? #9 0x7fe55099f35c in ??? #10 0x557efa89b224 in hfx_ri_init at /workspace/cp2k/src/hfx_types.F:1343 #11 0x557efa89b224 in hfx_ri_init_read_input at /workspace/cp2k/src/hfx_types.F:1175 #12 0x557efa89b224 in hfx_ri_init_read_input_from_hfx at /workspace/cp2k/src/hfx_types.F:1071 #13 0x557efa89b224 in __hfx_types_MOD_hfx_create at /workspace/cp2k/src/hfx_types.F:977 #14 0x557efa55e797 in __qs_environment_MOD_qs_init at /workspace/cp2k/src/qs_environment.F:413 #15 0x557ef9eee2e6 in __f77_interface_MOD_create_force_env at /workspace/cp2k/src/f77_interface.F:776 #16 0x557ef9a96e39 in cp2k_run at /workspace/cp2k/src/start/cp2k_runs.F:290 #17 0x557ef9a9ae94 in __cp2k_runs_MOD_run_input at /workspace/cp2k/src/start/cp2k_runs.F:975 #18 0x557ef9a78bae in cp2k at /workspace/cp2k/src/start/cp2k.F:337 #19 0x557ef9a4983e 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-2020-09-19_22-06-12/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 0x7f87e7142ea7 in ??? #1 0x7f87e71420dd in ??? #2 0x7f87e658ffcf in ??? #3 0x7f87e658ff47 in ??? #4 0x7f87e65918b0 in ??? #5 0x7f87e65da906 in ??? #6 0x7f87e65e1979 in ??? #7 0x7f87e65e1c1d in ??? #8 0x7f87e65e5847 in ??? #9 0x7f87e65e835c in ??? #10 0x55e6c89da509 in hfx_ri_init at /workspace/cp2k/src/hfx_types.F:1361 #11 0x55e6c89da509 in hfx_ri_init_read_input at /workspace/cp2k/src/hfx_types.F:1175 #12 0x55e6c89da509 in hfx_ri_init_read_input_from_hfx at /workspace/cp2k/src/hfx_types.F:1071 #13 0x55e6c89da509 in __hfx_types_MOD_hfx_create at /workspace/cp2k/src/hfx_types.F:977 #14 0x55e6c8699797 in __qs_environment_MOD_qs_init at /workspace/cp2k/src/qs_environment.F:413 #15 0x55e6c80292e6 in __f77_interface_MOD_create_force_env at /workspace/cp2k/src/f77_interface.F:776 #16 0x55e6c7bd1e39 in cp2k_run at /workspace/cp2k/src/start/cp2k_runs.F:290 #17 0x55e6c7bd5e94 in __cp2k_runs_MOD_run_input at /workspace/cp2k/src/start/cp2k_runs.F:975 #18 0x55e6c7bb3bae in cp2k at /workspace/cp2k/src/start/cp2k.F:337 #19 0x55e6c7b8483e 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-2020-09-19_22-06-12/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 0x7f01bb941ea7 in ??? #1 0x7f01bb9410dd in ??? #2 0x7f01bad8efcf in ??? #3 0x7f01bad8ef47 in ??? #4 0x7f01bad908b0 in ??? #5 0x7f01badd9906 in ??? #6 0x7f01bade0979 in ??? #7 0x7f01bade0c1d in ??? #8 0x7f01bade4847 in ??? #9 0x7f01bade735c in ??? #10 0x55d964953224 in hfx_ri_init at /workspace/cp2k/src/hfx_types.F:1343 #11 0x55d964953224 in hfx_ri_init_read_input at /workspace/cp2k/src/hfx_types.F:1175 #12 0x55d964953224 in hfx_ri_init_read_input_from_hfx at /workspace/cp2k/src/hfx_types.F:1071 #13 0x55d964953224 in __hfx_types_MOD_hfx_create at /workspace/cp2k/src/hfx_types.F:977 #14 0x55d964616797 in __qs_environment_MOD_qs_init at /workspace/cp2k/src/qs_environment.F:413 #15 0x55d963fa62e6 in __f77_interface_MOD_create_force_env at /workspace/cp2k/src/f77_interface.F:776 #16 0x55d963b4ee39 in cp2k_run at /workspace/cp2k/src/start/cp2k_runs.F:290 #17 0x55d963b52e94 in __cp2k_runs_MOD_run_input at /workspace/cp2k/src/start/cp2k_runs.F:975 #18 0x55d963b30bae in cp2k at /workspace/cp2k/src/start/cp2k.F:337 #19 0x55d963b0183e 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-2020-09-19_22-06-12/QS/regtest-hfx-ri/CH3-ADMM.inp.out PW_GRID| Information for grid number 2 PW_GRID| Number of the reference grid 1 PW_GRID| Cutoff [a.u.] 50.0 PW_GRID| spherical cutoff: NO PW_GRID| Bounds 1 -27 26 Points: 54 PW_GRID| Bounds 2 -27 26 Points: 54 PW_GRID| Bounds 3 -27 26 Points: 54 PW_GRID| Volume element (a.u.^3) 0.2194E-01 Volume (a.u.^3) 3455.1473 PW_GRID| Grid span FULLSPACE PW_GRID| Information for grid number 3 PW_GRID| Number of the reference grid 2 PW_GRID| Cutoff [a.u.] 16.7 PW_GRID| spherical cutoff: NO PW_GRID| Bounds 1 -13 13 Points: 27 PW_GRID| Bounds 2 -13 13 Points: 27 PW_GRID| Bounds 3 -13 13 Points: 27 PW_GRID| Volume element (a.u.^3) 0.1755 Volume (a.u.^3) 3455.1473 PW_GRID| Grid span FULLSPACE PW_GRID| Information for grid number 4 PW_GRID| Number of the reference grid 2 PW_GRID| Cutoff [a.u.] 5.6 PW_GRID| spherical cutoff: NO PW_GRID| Bounds 1 -9 8 Points: 18 PW_GRID| Bounds 2 -9 8 Points: 18 PW_GRID| Bounds 3 -9 8 Points: 18 PW_GRID| Volume element (a.u.^3) 0.5924 Volume (a.u.^3) 3455.1473 PW_GRID| Grid span FULLSPACE PW_GRID| Information for grid number 5 PW_GRID| Number of the reference grid 2 PW_GRID| Cutoff [a.u.] 1.9 PW_GRID| spherical cutoff: NO PW_GRID| Bounds 1 -4 4 Points: 9 PW_GRID| Bounds 2 -4 4 Points: 9 PW_GRID| Bounds 3 -4 4 Points: 9 PW_GRID| Volume element (a.u.^3) 4.740 Volume (a.u.^3) 3455.1473 PW_GRID| Grid span FULLSPACE POISSON| Solver Martyna-Tuckerman (MT) POISSON| MT| Alpha 7.000 POISSON| MT| Relative cutoff 2.0 POISSON| Periodicity NONE RS_GRID| Information for grid number 2 RS_GRID| Bounds 1 -27 26 Points: 54 RS_GRID| Bounds 2 -27 26 Points: 54 RS_GRID| Bounds 3 -27 26 Points: 54 RS_GRID| Information for grid number 3 RS_GRID| Bounds 1 -13 13 Points: 27 RS_GRID| Bounds 2 -13 13 Points: 27 RS_GRID| Bounds 3 -13 13 Points: 27 RS_GRID| Information for grid number 4 RS_GRID| Bounds 1 -9 8 Points: 18 RS_GRID| Bounds 2 -9 8 Points: 18 RS_GRID| Bounds 3 -9 8 Points: 18 RS_GRID| Information for grid number 5 RS_GRID| Bounds 1 -4 4 Points: 9 RS_GRID| Bounds 2 -4 4 Points: 9 RS_GRID| Bounds 3 -4 4 Points: 9 malloc_consolidate(): invalid chunk size Program received signal SIGABRT: Process abort signal. Backtrace for this error: #0 0x7ff8b741bea7 in ??? #1 0x7ff8b741b0dd in ??? #2 0x7ff8b6868fcf in ??? #3 0x7ff8b6868f47 in ??? #4 0x7ff8b686a8b0 in ??? #5 0x7ff8b68b3906 in ??? #6 0x7ff8b68ba979 in ??? #7 0x7ff8b68bac1d in ??? #8 0x7ff8b68be847 in ??? #9 0x7ff8b68c135c in ??? #10 0x555e6217c224 in hfx_ri_init at /workspace/cp2k/src/hfx_types.F:1343 #11 0x555e6217c224 in hfx_ri_init_read_input at /workspace/cp2k/src/hfx_types.F:1175 #12 0x555e6217c224 in hfx_ri_init_read_input_from_hfx at /workspace/cp2k/src/hfx_types.F:1071 #13 0x555e6217c224 in __hfx_types_MOD_hfx_create at /workspace/cp2k/src/hfx_types.F:977 #14 0x555e61e3f797 in __qs_environment_MOD_qs_init at /workspace/cp2k/src/qs_environment.F:413 #15 0x555e617cf2e6 in __f77_interface_MOD_create_force_env at /workspace/cp2k/src/f77_interface.F:776 #16 0x555e61377e39 in cp2k_run at /workspace/cp2k/src/start/cp2k_runs.F:290 #17 0x555e6137be94 in __cp2k_runs_MOD_run_input at /workspace/cp2k/src/start/cp2k_runs.F:975 #18 0x555e61359bae in cp2k at /workspace/cp2k/src/start/cp2k.F:337 #19 0x555e6132a83e 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-2020-09-19_22-06-12/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 0x7f4f64ff5ea7 in ??? #1 0x7f4f64ff50dd in ??? #2 0x7f4f64442fcf in ??? #3 0x7f4f64442f47 in ??? #4 0x7f4f644448b0 in ??? #5 0x7f4f6448d906 in ??? #6 0x7f4f64494979 in ??? #7 0x7f4f64494c1d in ??? #8 0x7f4f64498847 in ??? #9 0x7f4f6449b35c in ??? #10 0x56047c221224 in hfx_ri_init at /workspace/cp2k/src/hfx_types.F:1343 #11 0x56047c221224 in hfx_ri_init_read_input at /workspace/cp2k/src/hfx_types.F:1175 #12 0x56047c221224 in hfx_ri_init_read_input_from_hfx at /workspace/cp2k/src/hfx_types.F:1071 #13 0x56047c221224 in __hfx_types_MOD_hfx_create at /workspace/cp2k/src/hfx_types.F:977 #14 0x56047bee4797 in __qs_environment_MOD_qs_init at /workspace/cp2k/src/qs_environment.F:413 #15 0x56047b8742e6 in __f77_interface_MOD_create_force_env at /workspace/cp2k/src/f77_interface.F:776 #16 0x56047b41ce39 in cp2k_run at /workspace/cp2k/src/start/cp2k_runs.F:290 #17 0x56047b420e94 in __cp2k_runs_MOD_run_input at /workspace/cp2k/src/start/cp2k_runs.F:975 #18 0x56047b3febae in cp2k at /workspace/cp2k/src/start/cp2k.F:337 #19 0x56047b3cf83e 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-2020-09-19_22-06-12/QS/regtest-hfx-ri/Ne-hybrid-periodic-shortrange.inp.out PW_GRID| Number of the reference grid 1 PW_GRID| Cutoff [a.u.] 11.1 PW_GRID| spherical cutoff: NO PW_GRID| Bounds 1 -9 8 Points: 18 PW_GRID| Bounds 2 -9 8 Points: 18 PW_GRID| Bounds 3 -18 17 Points: 36 PW_GRID| Volume element (a.u.^3) 0.2499 Volume (a.u.^3) 2915.2805 PW_GRID| Grid span FULLSPACE PW_GRID| Information for grid number 4 PW_GRID| Number of the reference grid 1 PW_GRID| Cutoff [a.u.] 3.7 PW_GRID| spherical cutoff: NO PW_GRID| Bounds 1 -4 4 Points: 9 PW_GRID| Bounds 2 -4 4 Points: 9 PW_GRID| Bounds 3 -10 9 Points: 20 PW_GRID| Volume element (a.u.^3) 1.800 Volume (a.u.^3) 2915.2805 PW_GRID| Grid span FULLSPACE POISSON| Solver PERIODIC POISSON| Periodicity XYZ RS_GRID| Information for grid number 1 RS_GRID| Bounds 1 -27 26 Points: 54 RS_GRID| Bounds 2 -27 26 Points: 54 RS_GRID| Bounds 3 -54 53 Points: 108 RS_GRID| Information for grid number 2 RS_GRID| Bounds 1 -15 14 Points: 30 RS_GRID| Bounds 2 -15 14 Points: 30 RS_GRID| Bounds 3 -30 29 Points: 60 RS_GRID| Information for grid number 3 RS_GRID| Bounds 1 -9 8 Points: 18 RS_GRID| Bounds 2 -9 8 Points: 18 RS_GRID| Bounds 3 -18 17 Points: 36 RS_GRID| Information for grid number 4 RS_GRID| Bounds 1 -4 4 Points: 9 RS_GRID| Bounds 2 -4 4 Points: 9 RS_GRID| Bounds 3 -10 9 Points: 20 *** WARNING in hfx_types.F:1968 :: Periodic Hartree Fock calculation *** *** requested with use of a truncated or shortrange potential. The cutoff *** *** radius is larger than half the minimal cell dimension. This may lead *** *** to unphysical total energies. Reduce the cutoff radius in order to *** *** avoid possible problems. *** corrupted double-linked list Program received signal SIGABRT: Process abort signal. Backtrace for this error: #0 0x7ffab1483ea7 in ??? #1 0x7ffab14830dd in ??? #2 0x7ffab08d0fcf in ??? #3 0x7ffab08d0f47 in ??? #4 0x7ffab08d28b0 in ??? #5 0x7ffab091b906 in ??? #6 0x7ffab0922979 in ??? #7 0x7ffab0927118 in ??? #8 0x7ffab092935c in ??? #9 0x563516f18068 in __list_callstackentry_MOD_list_callstackentry_push at /workspace/cp2k/src/common/list_callstackentry.F:25 #10 0x563516ee3641 in __timings_MOD_timeset_handler at /workspace/cp2k/src/common/timings.F:259 #11 0x56351709dffb in __dbcsr_mpiwrap_MOD_mp_cart_create at /workspace/cp2k/exts/dbcsr/src/mpi/dbcsr_mpiwrap.F:1190 #12 0x563517197f58 in __dbcsr_tas_split_MOD_dbcsr_tas_create_split_rows_or_cols at /workspace/cp2k/exts/dbcsr/src/tas/dbcsr_tas_split.F:130 #13 0x5635171981e7 in __dbcsr_tas_split_MOD_dbcsr_tas_create_split at /workspace/cp2k/exts/dbcsr/src/tas/dbcsr_tas_split.F:365 #14 0x5635171c11b8 in __dbcsr_tas_base_MOD_dbcsr_tas_distribution_new at /workspace/cp2k/exts/dbcsr/src/tas/dbcsr_tas_base.F:400 #15 0x5635170330eb in __dbcsr_tensor_types_MOD_dbcsr_t_distribution_new_expert at /workspace/cp2k/exts/dbcsr/src/tensors/dbcsr_tensor_types.F:659 #16 0x56351703e490 in __dbcsr_tensor_types_MOD_dbcsr_t_distribution_new at /workspace/cp2k/exts/dbcsr/src/tensors/dbcsr_tensor_types.F:581 #17 0x563515d3333b in __qs_tensors_types_MOD_create_2c_tensor at /workspace/cp2k/src/qs_tensors_types.F:404 #18 0x563515bf5fad in hfx_ri_init at /workspace/cp2k/src/hfx_types.F:1347 #19 0x563515bf5fad in hfx_ri_init_read_input at /workspace/cp2k/src/hfx_types.F:1175 #20 0x563515bf5fad in hfx_ri_init_read_input_from_hfx at /workspace/cp2k/src/hfx_types.F:1071 #21 0x563515bf5fad in __hfx_types_MOD_hfx_create at /workspace/cp2k/src/hfx_types.F:977 #22 0x5635158b8797 in __qs_environment_MOD_qs_init at /workspace/cp2k/src/qs_environment.F:413 #23 0x5635152482e6 in __f77_interface_MOD_create_force_env at /workspace/cp2k/src/f77_interface.F:776 #24 0x563514df0e39 in cp2k_run at /workspace/cp2k/src/start/cp2k_runs.F:290 #25 0x563514df4e94 in __cp2k_runs_MOD_run_input at /workspace/cp2k/src/start/cp2k_runs.F:975 #26 0x563514dd2bae in cp2k at /workspace/cp2k/src/start/cp2k.F:337 #27 0x563514da383e 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-2020-09-19_22-06-12/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 0x7f430ee93ea7 in ??? #1 0x7f430ee930dd in ??? #2 0x7f430e2e0fcf in ??? #3 0x7f430e2e0f47 in ??? #4 0x7f430e2e28b0 in ??? #5 0x7f430e32b906 in ??? #6 0x7f430e332979 in ??? #7 0x7f430e332c1d in ??? #8 0x7f430e336847 in ??? #9 0x7f430e33935c in ??? #10 0x564575435c10 in __dbcsr_tensor_split_MOD_dbcsr_t_split_blocks_generic at /workspace/cp2k/exts/dbcsr/src/tensors/dbcsr_tensor_split.F:195 #11 0x56457543b093 in __dbcsr_tensor_split_MOD_dbcsr_t_make_compatible_blocks at /workspace/cp2k/exts/dbcsr/src/tensors/dbcsr_tensor_split.F:602 #12 0x5645753cf794 in dbcsr_t_copy_expert at /workspace/cp2k/exts/dbcsr/src/tensors/dbcsr_tensor.F:208 #13 0x5645753f1d7c in __dbcsr_tensor_MOD_dbcsr_t_copy at /workspace/cp2k/exts/dbcsr/src/tensors/dbcsr_tensor.F:135 #14 0x56457490ce40 in __mp2_integrals_MOD_mp2_ri_gpw_compute_in at /workspace/cp2k/src/mp2_integrals.F:887 #15 0x5645747d64fb in __mp2_gpw_MOD_mp2_gpw_main at /workspace/cp2k/src/mp2_gpw.F:424 #16 0x56457474758b in __mp2_MOD_mp2_main at /workspace/cp2k/src/mp2.F:692 #17 0x564573ce1d46 in __qs_energy_MOD_qs_energies at /workspace/cp2k/src/qs_energy.F:91 #18 0x564573619c57 in __qs_force_MOD_qs_calc_energy_force at /workspace/cp2k/src/qs_force.F:116 #19 0x5645735acc13 in __force_env_methods_MOD_force_env_calc_energy_force at /workspace/cp2k/src/force_env_methods.F:270 #20 0x56457320648c in cp2k_run at /workspace/cp2k/src/start/cp2k_runs.F:337 #21 0x564573207e94 in __cp2k_runs_MOD_run_input at /workspace/cp2k/src/start/cp2k_runs.F:975 #22 0x5645731e5bae in cp2k at /workspace/cp2k/src/start/cp2k.F:337 #23 0x5645731b683e 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-2020-09-19_22-06-12/QS/regtest-ri-laplace-mp2-cubic/RI_laplace_cubic_MP2_CH3.inp.out *** edges of the unit cell: wrong results in WAVELET solver *** *** WARNING in pw/ps_wavelet_methods.F:235 :: Density non-zero on the *** *** edges of the unit cell: wrong results in WAVELET solver *** *** WARNING in pw/ps_wavelet_methods.F:235 :: Density non-zero on the *** *** edges of the unit cell: wrong results in WAVELET solver *** *** WARNING in pw/ps_wavelet_methods.F:235 :: Density non-zero on the *** *** edges of the unit cell: wrong results in WAVELET solver *** *** WARNING in pw/ps_wavelet_methods.F:235 :: Density non-zero on the *** *** edges of the unit cell: wrong results in WAVELET solver *** *** WARNING in pw/ps_wavelet_methods.F:235 :: Density non-zero on the *** *** edges of the unit cell: wrong results in WAVELET solver *** *** WARNING in pw/ps_wavelet_methods.F:235 :: Density non-zero on the *** *** edges of the unit cell: wrong results in WAVELET solver *** *** WARNING in pw/ps_wavelet_methods.F:235 :: Density non-zero on the *** *** edges of the unit cell: wrong results in WAVELET solver *** *** WARNING in pw/ps_wavelet_methods.F:235 :: Density non-zero on the *** *** edges of the unit cell: wrong results in WAVELET solver *** *** WARNING in pw/ps_wavelet_methods.F:235 :: Density non-zero on the *** *** edges of the unit cell: wrong results in WAVELET solver *** *** WARNING in pw/ps_wavelet_methods.F:235 :: Density non-zero on the *** *** edges of the unit cell: wrong results in WAVELET solver *** *** WARNING in pw/ps_wavelet_methods.F:235 :: Density non-zero on the *** *** edges of the unit cell: wrong results in WAVELET solver *** *** WARNING in pw/ps_wavelet_methods.F:235 :: Density non-zero on the *** *** edges of the unit cell: wrong results in WAVELET solver *** *** WARNING in pw/ps_wavelet_methods.F:235 :: Density non-zero on the *** *** edges of the unit cell: wrong results in WAVELET solver *** *** 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 Program received signal SIGSEGV: Segmentation fault - invalid memory reference. Backtrace for this error: #0 0x7fb538a8fea7 in ??? #1 0x7fb538a8f0dd in ??? #2 0x7fb537edcfcf in ??? #3 0x55a29f060e35 in __dbcsr_tensor_index_MOD_get_2d_indices_tensor at /workspace/cp2k/exts/dbcsr/src/tensors/dbcsr_tensor_index.F:298 #4 0x55a29f044d25 in __dbcsr_tensor_types_MOD_dbcsr_t_get_stored_coordinates at /workspace/cp2k/exts/dbcsr/src/tensors/dbcsr_tensor_types.F:1153 #5 0x55a29f06763b in __dbcsr_tensor_reshape_MOD_dbcsr_t_reshape at /workspace/cp2k/exts/dbcsr/src/tensors/dbcsr_tensor_reshape.F:119 #6 0x55a29efd1a91 in dbcsr_t_copy_expert at /workspace/cp2k/exts/dbcsr/src/tensors/dbcsr_tensor.F:247 #7 0x55a29eff4d7c in __dbcsr_tensor_MOD_dbcsr_t_copy at /workspace/cp2k/exts/dbcsr/src/tensors/dbcsr_tensor.F:135 #8 0x55a29e50fe40 in __mp2_integrals_MOD_mp2_ri_gpw_compute_in at /workspace/cp2k/src/mp2_integrals.F:887 #9 0x55a29e3d94fb in __mp2_gpw_MOD_mp2_gpw_main at /workspace/cp2k/src/mp2_gpw.F:424 #10 0x55a29e34a58b in __mp2_MOD_mp2_main at /workspace/cp2k/src/mp2.F:692 #11 0x55a29d8e4d46 in __qs_energy_MOD_qs_energies at /workspace/cp2k/src/qs_energy.F:91 #12 0x55a29d21cc57 in __qs_force_MOD_qs_calc_energy_force at /workspace/cp2k/src/qs_force.F:116 #13 0x55a29d1afc13 in __force_env_methods_MOD_force_env_calc_energy_force at /workspace/cp2k/src/force_env_methods.F:270 #14 0x55a29ce0948c in cp2k_run at /workspace/cp2k/src/start/cp2k_runs.F:337 #15 0x55a29ce0ae94 in __cp2k_runs_MOD_run_input at /workspace/cp2k/src/start/cp2k_runs.F:975 #16 0x55a29cde8bae in cp2k at /workspace/cp2k/src/start/cp2k.F:337 #17 0x55a29cdb983e 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-2020-09-19_22-06-12/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 0x7f189f789ea7 in ??? #1 0x7f189f7890dd in ??? #2 0x7f189ebd6fcf in ??? #3 0x7f18a14db898 in ??? EXIT CODE: 139 MEANING: RUNTIME FAIL xxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxx -------------------------------------------------------------------------- regtesting location summary file: /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-09-19_22-06-12/summary.txt regtesting location error_summary file: /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-09-19_22-06-12/error_summary regtesting location memory_summary file: /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-09-19_22-06-12/memory_summary regtesting location output dir: /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-09-19_22-06-12 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=93.22, yerr=0.0 PlotPoint: name="99th_percentile", plot="timings", label="99th %ile", y=37.26469999999999, yerr=0.0 PlotPoint: name="98th_percentile", plot="timings", label="98th %ile", y=26.56839999999997, yerr=0.0 PlotPoint: name="95th_percentile", plot="timings", label="95th %ile", y=15.401499999999997, yerr=0.0 PlotPoint: name="90th_percentile", plot="timings", label="90th %ile", y=9.776000000000003, yerr=0.0 PlotPoint: name="80th_percentile", plot="timings", label="80th %ile", y=4.9360000000000035, yerr=0.0 --------------------------------- Summary -------------------------------- Number of FAILED tests 57 Number of WRONG tests 0 Number of CORRECT tests 3261 Total number of tests 3318 GREPME 57 0 3261 0 3318 X Summary: correct: 3261 / 3318; failed: 57; 14min Status: FAILED -------------------------------------------------------------------------- Regtest took 860.00 seconds. -------------------------------------------------------------------------- Sat Sep 19 22:20:32 UTC 2020 *************************** testing ended ******************************** EndDate: 2020-09-19 22:20:32+00:00