StartDate: 2020-12-05 12:28:27+00:00 CpuId: 32x Intel Core i7-5000 Extreme Edition (Haswell R2) / Xeon E5-x600 / Xeon E5-4800 / Xeon E5-8800 v3 (Haswell-EP), 22nm CommitSHA: 4747ff56644d0a416f9c889ebc7097206f2a01a2 CommitTime: 2020-12-05 11:37:31 +0100 CommitAuthor: Dmitry Ryndyk CommitSubject: Update link in INSTALL.md Trying to pull image cp2k-toolchain-mpich... success :-) Trying to pull image cp2k-minimal... success :-) #################### Running Image cp2k-minimal #################### ========== Fetching Git Commit ========== Submodule path 'exts/dbcsr': checked out 'd622ca07c5224cfc18dae50ca57b556645c34096' CommitSHA: 4747ff56644d0a416f9c889ebc7097206f2a01a2 CommitTime: 2020-12-05 11:37:31 +0100 CommitAuthor: Dmitry Ryndyk CommitSubject: Update link in INSTALL.md ========== Running Test ========== Compiling cp2k... done. ========== Running Regtests ========== Discovering programs ... cd /workspace/cp2k/regtesting/minimal/sdbg; /workspace/cp2k/tools/regtesting/do_regtest -quick -arch minimal -version sdbg -cp2kdir ../../../ *************************** testing started ****************************** started on Sat Dec 5 12:33:03 UTC 2020 configuration: minimal-sdbg regtesting location summary file: /workspace/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2020-12-05_12-33-03/summary.txt regtesting location error_summary file: /workspace/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2020-12-05_12-33-03/error_summary regtesting location memory_summary file: /workspace/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2020-12-05_12-33-03/memory_summary regtesting location output dir: /workspace/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2020-12-05_12-33-03 regtesting location last dir: /workspace/cp2k/regtesting/minimal/sdbg/LAST-minimal-sdbg ---------------------------- Settings ------------------------------------ maxtasks = 32 numprocs = 1 OMP_NUM_THREADS = 1 cp2k_run_prefix = cp2k_run_postfix = cp2k_prefix = /workspace/cp2k/regtesting/minimal/sdbg/../../..//exe/minimal/cp2k.sdbg cp2k_postfix = cp2k_version = sdbg dir_triplet = minimal job_max_time = 400 leakcheck = NO doretest = no nobuild = build quick = quick shard = 1 / 1 skiptest = noskiptest do_unit_test = yes farming = no maxbuildtasks = 32 mem_limit = unlimited --------------------------- GIT ------------------------------------------ CommitSHA: 4747ff56644d0a416f9c889ebc7097206f2a01a2 Commmit SHA of submodule in tools/prettify/fprettify: 2b2801bf91dd651c417c232bb891d407bf81085c Commmit SHA of submodule in exts/dbcsr/modules/tools/build_utils/fypp: 7895a7efb7d2f07dc284cece6cc9474297b8dc55 Commmit SHA of submodule in exts/dbcsr: d622ca07c5224cfc18dae50ca57b556645c34096 CommitTime: 2020-12-05 11:37:31 +0100 CommitAuthor: Dmitry Ryndyk CommitAuthorEmail: dmitry.ryndyk@tu-dresden.de CommitSubject: Update link in INSTALL.md --------------------------- Resource limits ------------------------------ RESOURCE DESCRIPTION SOFT HARD UNITS AS address space limit unlimited unlimited bytes CORE max core file size 0 0 bytes CPU CPU time unlimited unlimited seconds DATA max data size unlimited unlimited bytes FSIZE max file size unlimited unlimited bytes LOCKS max number of file locks held unlimited unlimited locks MEMLOCK max locked-in-memory address space 16777216 16777216 bytes MSGQUEUE max bytes in POSIX mqueues 819200 819200 bytes NICE max nice prio allowed to raise 0 0 NOFILE max number of open files 1048576 1048576 files NPROC max number of processes unlimited unlimited processes RSS max resident set size unlimited unlimited bytes RTPRIO max real-time priority 0 0 RTTIME timeout for real-time tasks unlimited unlimited microsecs SIGPENDING max number of pending signals 115565 115565 signals STACK max stack size 8388608 unlimited bytes --------------------------- SELinux -------------------------------------- No SELinux installation found --------------------------- Preparations --------------------------------- Quick testing, no realclean --------------------------- ARCH-file ------------------------------------ # Minimal arch file for CP2K, with minimal dependencies. # With this setup, all of CP2K can be pasted together in a single .f90 file: # https://www.dropbox.com/s/18oi02srbot3h9p/cp2k_single_file.f90.gz CC = gcc CXX = g++ AR = ar -r FC = gfortran LD = gfortran CFLAGS = -fopenmp FCFLAGS = -fopenmp -ffree-form LDFLAGS = -fopenmp LIBS = -llapack -lblas -------------------------- Build-Tools ----------------------------------- =========== FC (sdbg) =========== gfortran --version GNU Fortran (GCC) 10.2.0 Copyright (C) 2020 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 (sdbg) =========== gcc --version gcc (GCC) 10.2.0 Copyright (C) 2020 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 (sdbg) =========== ar V GNU ar (GNU Binutils for Ubuntu) 2.34 Copyright (C) 2020 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 (sdbg) ========== make --version GNU Make 4.2.1 Built for x86_64-pc-linux-gnu Copyright (C) 1988-2016 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 (sdbg) ========= /usr/bin/env python3 --version Python 3.8.5 ----------------------- External Modules --------------------------------- DBCSR Version: 2.1.0-rc19 (Development Version) ---------------------------- Modules ------------------------------------- Module system not installed. ------------------------ compiling cp2k ---------------------------------- make -j 32 ARCH=minimal VERSION=sdbg (make output is written to /workspace/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2020-12-05_12-33-03/make.out) make -j 32 ARCH=minimal VERSION=sdbg went fine (0 warnings) ------------------------ regtesting cp2k --------------------------------- ------------------------- dynamic libraries linked ----------------------- ldd /workspace/cp2k/regtesting/minimal/sdbg/../../..//exe/minimal/cp2k.sdbg : linux-vdso.so.1 (0x00007ffe235bd000) libgfortran.so.5 => /opt/cp2k-toolchain/install/gcc-10.2.0/lib64/libgfortran.so.5 (0x00007fabe4072000) libm.so.6 => /lib/x86_64-linux-gnu/libm.so.6 (0x00007fabe3f1d000) libgomp.so.1 => /opt/cp2k-toolchain/install/gcc-10.2.0/lib64/libgomp.so.1 (0x00007fabe3edc000) libgcc_s.so.1 => /opt/cp2k-toolchain/install/gcc-10.2.0/lib64/libgcc_s.so.1 (0x00007fabe3ec2000) libquadmath.so.0 => /opt/cp2k-toolchain/install/gcc-10.2.0/lib64/libquadmath.so.0 (0x00007fabe3e79000) libpthread.so.0 => /lib/x86_64-linux-gnu/libpthread.so.0 (0x00007fabe3e56000) libc.so.6 => /lib/x86_64-linux-gnu/libc.so.6 (0x00007fabe3c64000) /lib64/ld-linux-x86-64.so.2 (0x00007fabe432d000) libdl.so.2 => /lib/x86_64-linux-gnu/libdl.so.2 (0x00007fabe3c5c000) -------------------------------------------------------------------------- Copying tests into working directory ... Inside Docker, using normal copy ... done! CP2K supports: cp2kflags: omp Skipping QS/regtest-admm-gapw : missing required feature : libint Skipping QS/regtest-rs-dhft : missing required feature : libint Skipping QS/regtest-sos-mp2-lr : missing required feature : libint Skipping QS/regtest-rpa-lr : missing required feature : libint Skipping QS/regtest-mp2-lr : missing required feature : libint Skipping QS/regtest-xastdp : missing required feature : libint Skipping QS/regtest-xastdp : missing required feature : libxc Skipping QS/regtest-negf-fft : missing required feature : fftw3 Skipping QS/regtest-ri-rpa-axk : missing required feature : libint Skipping QS/regtest-ri-rpa-rse : missing required feature : libint 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-embed : missing required feature : libint Skipping QS/regtest-debug-2 : missing required feature : libint Skipping QS/regtest-debug-3 : missing required feature : libint Skipping QS/regtest-elpa-2 : missing required feature : elpa Skipping QS/regtest-mp2-grad : missing required feature : libint Skipping QS/regtest-tddfpt-2 : missing required feature : libint Skipping QS/regtest-mp2-stress : missing required feature : libint Skipping QS/regtest-ri-rpa : missing required feature : libint Skipping QS/regtest-kg : missing required feature : libxc Skipping QS/regtest-ec : missing required feature : libint Skipping QS/regtest-hfx : missing required feature : libint Skipping QS/regtest-hfx-2 : missing required feature : libint Skipping QS/regtest-mom-2 : missing required feature : libint Skipping QS/regtest-gw : missing required feature : libint Skipping QS/regtest-admm-qps : missing required feature : libint Skipping QS/regtest-kp-1 : missing required feature : libint Skipping QS/regtest-gpw-1 : missing required feature : libint Skipping QS/regtest-dft-vdw-corr-3 : missing required feature : libxc Skipping QS/regtest-hfx-block : missing required feature : libint Skipping QS/regtest-hfx-wfn-fitting : missing required feature : libint Skipping QS/regtest-tddfpt-stda : missing required feature : libint Skipping QS/regtest-libxc : missing required feature : libxc Skipping QS/regtest-libxc : missing required feature : libint Skipping QS/regtest-ps-implicit-1-3 : missing required feature : fftw3 Skipping QS/regtest-admm-4 : missing required feature : libint Skipping QS/regtest-gw-ic-model : missing required feature : libint Skipping QS/regtest-ri-mp2 : missing required feature : libint Skipping QS/regtest-gapw-4 : missing required feature : libint Skipping QS/regtest-hfx-periodic : missing required feature : libint Skipping QS/regtest-hybrid-4 : missing required feature : libint Skipping QS/regtest-hybrid-4 : missing required feature : libxc 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-ps-implicit-1-1 : missing required feature : fftw3 Skipping QS/regtest-mp2-3 : missing required feature : libint Skipping QS/regtest-ps-implicit-1-2 : missing required feature : fftw3 Skipping QS/regtest-dft-vdw-corr-2 : missing required feature : libxc Skipping QS/regtest-sparsity : missing required feature : libint Skipping QS/regtest-admm-2 : missing required feature : libint Skipping QS/regtest-double-hybrid-2 : missing required feature : libint Skipping QS/regtest-admm-dm : missing required feature : libint Skipping QS/regtest-double-hybrid-3 : missing required feature : libint Skipping QS/regtest-rma : missing required feature : libint Skipping QS/regtest-rma : missing required feature : mpi3 Skipping QS/regtest-rma : missing required feature : mpiranks==4 Skipping QS/regtest-hybrid-3 : missing required feature : libint Skipping QS/regtest-admm-3 : missing required feature : libint 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-gw-cubic : missing required feature : libint Skipping QS/regtest-double-hybrid-1 : missing required feature : libint Skipping QS/regtest-mp2-4 : missing required feature : libint Skipping QS/regtest-hfx-stress : missing required feature : libint Skipping QS/regtest-admm-1 : missing required feature : libint Skipping QS/regtest-ri-laplace-mp2 : missing required feature : libint Skipping QS/regtest-pexsi : missing required feature : pexsi Skipping QS/regtest-rma-3D : missing required feature : libint Skipping QS/regtest-rma-3D : missing required feature : mpi3 Skipping QS/regtest-rma-3D : missing required feature : mpiranks==8 Skipping QS/regtest-rpa-cubic-scaling : missing required feature : libint Skipping QS/regtest-hybrid-2 : missing required feature : libint Skipping TMC/regtest_ana_on_the_fly : missing required feature : parallel Skipping TMC/regtest_ana_on_the_fly : missing required feature : mpiranks>2 Skipping QS/regtest-mp2-2 : missing required feature : libint Skipping QS/regtest-gpw-9 : missing required feature : libxc Skipping QMMM/QS/regtest-gapw : missing required feature : libint Skipping TMC/regtest : missing required feature : parallel Skipping TMC/regtest : missing required feature : mpiranks>1 Skipping QS/regtest-mp2-1 : missing required feature : libint Skipping QS/regtest-elpa-qr : missing required feature : elpa Skipping QS/regtest-hybrid-1 : missing required feature : libint Skipping TMC/regtest_ana_post_proc : missing required feature : parallel Skipping TMC/regtest_ana_post_proc : missing required feature : mpiranks>1 Skipping QS/regtest-as : missing required feature : libint Skipping QS/regtest-elpa : missing required feature : elpa Skipping QS/regtest-fftw : missing required feature : fftw3 Skipping Fist/regtest-quip : missing required feature : quip Skipping ATOM/regtest-libxc : missing required feature : libxc Skipping Fist/regtest-plumed2 : missing required feature : plumed2 Skipping QS/regtest-ri-laplace-mp2-cubic : missing required feature : libint Skipping QS/regtest-hfx-ri : missing required feature : libint Starting unit test in /workspace/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2020-12-05_12-33-03/test/UNIT/parallel_rng_types_unittest (1 of 189) >>> /workspace/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2020-12-05_12-33-03/UNIT/parallel_rng_types_unittest parallel_rng_types_unittest - OK ( 1.00 sec) <<< /workspace/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2020-12-05_12-33-03/tests/UNIT/parallel_rng_types_unittest (1 of 189) done in 1.00 sec Starting unit test in /workspace/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2020-12-05_12-33-03/test/UNIT/memory_utilities_unittest (2 of 189) >>> /workspace/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2020-12-05_12-33-03/UNIT/memory_utilities_unittest memory_utilities_unittest - OK ( 1.00 sec) <<< /workspace/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2020-12-05_12-33-03/tests/UNIT/memory_utilities_unittest (2 of 189) done in 1.00 sec Starting unit test in /workspace/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2020-12-05_12-33-03/test/UNIT/libcp2k_unittest (3 of 189) Starting unit test in /workspace/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2020-12-05_12-33-03/test/UNIT/grid_collocate_unittest (4 of 189) Starting regression tests in /workspace/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2020-12-05_12-33-03/tests/QS/regtest-corr_dipm (5 of 189) Starting regression tests in /workspace/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2020-12-05_12-33-03/tests/QS/regtest-negf (6 of 189) >>> /workspace/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2020-12-05_12-33-03/UNIT/grid_collocate_unittest grid_collocate_unittest - OK ( 1.00 sec) <<< /workspace/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2020-12-05_12-33-03/tests/UNIT/grid_collocate_unittest (4 of 189) done in 1.00 sec Starting regression tests in /workspace/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2020-12-05_12-33-03/tests/QS/regtest-cdft-hirshfeld (7 of 189) Starting regression tests in /workspace/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2020-12-05_12-33-03/tests/QS/regtest-pod (8 of 189) Starting regression tests in /workspace/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2020-12-05_12-33-03/tests/QS/regtest-debug-1 (9 of 189) Starting regression tests in /workspace/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2020-12-05_12-33-03/tests/QS/regtest-cdft-diag (10 of 189) Starting regression tests in /workspace/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2020-12-05_12-33-03/tests/xTB/regtest-1 (11 of 189) >>> /workspace/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2020-12-05_12-33-03/UNIT/libcp2k_unittest libcp2k_unittest - OK ( 2.00 sec) <<< /workspace/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2020-12-05_12-33-03/tests/UNIT/libcp2k_unittest (3 of 189) done in 2.00 sec Starting regression tests in /workspace/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2020-12-05_12-33-03/tests/xTB/regtest-2 (12 of 189) Starting regression tests in /workspace/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2020-12-05_12-33-03/tests/xTB/regtest-3 (13 of 189) Starting regression tests in /workspace/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2020-12-05_12-33-03/tests/xTB/regtest-4 (14 of 189) Starting regression tests in /workspace/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2020-12-05_12-33-03/tests/xTB/regtest-5 (15 of 189) Starting regression tests in /workspace/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2020-12-05_12-33-03/tests/xTB/regtest-debug (16 of 189) Starting regression tests in /workspace/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2020-12-05_12-33-03/tests/QS/regtest-almo-strong (17 of 189) Starting regression tests in /workspace/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2020-12-05_12-33-03/tests/QS/regtest-cdft-5 (18 of 189) Starting regression tests in /workspace/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2020-12-05_12-33-03/tests/Pimd/regtest-1 (19 of 189) Starting regression tests in /workspace/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2020-12-05_12-33-03/tests/Pimd/regtest-2 (20 of 189) Starting regression tests in /workspace/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2020-12-05_12-33-03/tests/QS/regtest-kp-2 (21 of 189) Starting regression tests in /workspace/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2020-12-05_12-33-03/tests/QS/regtest-pao-2 (22 of 189) Starting regression tests in /workspace/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2020-12-05_12-33-03/tests/QS/regtest-tddfpt-3 (23 of 189) Starting regression tests in /workspace/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2020-12-05_12-33-03/tests/QS/regtest-p-efield (24 of 189) Starting regression tests in /workspace/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2020-12-05_12-33-03/tests/QS/regtest-gpw-4 (25 of 189) Starting regression tests in /workspace/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2020-12-05_12-33-03/tests/QS/regtest-gpw-8 (26 of 189) Starting regression tests in /workspace/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2020-12-05_12-33-03/tests/QS/regtest-gpw-2-3 (27 of 189) Starting regression tests in /workspace/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2020-12-05_12-33-03/tests/QS/regtest-sccs-3 (28 of 189) Starting regression tests in /workspace/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2020-12-05_12-33-03/tests/QS/regtest-gpw-5 (29 of 189) Starting regression tests in /workspace/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2020-12-05_12-33-03/tests/Fist/regtest-7-1 (30 of 189) Starting regression tests in /workspace/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2020-12-05_12-33-03/tests/QS/regtest-rel (31 of 189) Starting regression tests in /workspace/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2020-12-05_12-33-03/tests/QS/regtest-sccs-1 (32 of 189) Starting regression tests in /workspace/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2020-12-05_12-33-03/tests/QS/regtest-kp-3 (33 of 189) Starting regression tests in /workspace/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2020-12-05_12-33-03/tests/QS/regtest-slab (34 of 189) Starting regression tests in /workspace/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2020-12-05_12-33-03/tests/ATOM/regtest-pseudo (35 of 189) Starting regression tests in /workspace/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2020-12-05_12-33-03/tests/DFTB/regtest-scc (36 of 189) >>> /workspace/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2020-12-05_12-33-03/tests/QS/regtest-cdft-hirshfeld HeH-noconstraint.inp -3.01067446615106 OK ( 8.50 sec) He+-noconstraint.inp -2.05007934458407 OK ( 1.20 sec) H-noconstraint.inp -0.45734465780303 OK ( 1.41 sec) HeH-cdft-1.inp 1.135281643193 OK ( 1.39 sec) HeH-cdft-2.inp 1.681172869381 OK ( 1.38 sec) HeH-cdft-3.inp 1.197176182551 OK ( 1.43 sec) HeH-cdft-4.inp 1.567706385507 OK ( 1.57 sec) <<< /workspace/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2020-12-05_12-33-03/tests/QS/regtest-cdft-hirshfeld (7 of 189) done in 21.00 sec Starting regression tests in /workspace/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2020-12-05_12-33-03/tests/DFTB/regtest-scc-2 (37 of 189) >>> /workspace/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2020-12-05_12-33-03/tests/xTB/regtest-4 H2O-32-xtb-ls-1.inp -46.141216327501148 OK ( 3.48 sec) H2O-32-xtb-ls-2.inp -46.150675466617464 OK ( 0.94 sec) H2O-32-xtb-ls-3.inp -92.315985244652211 OK ( 1.11 sec) H2O-32-xtb-ls-4.inp -92.315984055047508 OK ( 1.82 sec) H2O-32-xtb-ls-5.inp -92.315984900840135 OK ( 1.83 sec) H2O-32-xtb-ls-6.inp -92.315984055047508 OK ( 1.85 sec) H2O-32-xtb-ls-7.inp -92.315984880279288 OK ( 1.85 sec) H2O-32-xtb-ls-8.inp -92.315984903564342 OK ( 1.86 sec) H2O-xtb-tc2-1.inp -92.315984177510998 OK ( 1.78 sec) H2O-xtb-tc2-2.inp -92.315984177511282 OK ( 1.65 sec) H2O-32-xtb-trs4.inp -46.150675498649122 OK ( 0.88 sec) H2O-32-xtb-trs4-dyn.inp -46.150675498649122 OK ( 0.93 sec) h2o_vib.inp 1465.675518 OK ( 4.49 sec) tmol.inp -41.908538858132466 OK ( 0.98 sec) <<< /workspace/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2020-12-05_12-33-03/tests/xTB/regtest-4 (14 of 189) done in 31.00 sec Starting regression tests in /workspace/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2020-12-05_12-33-03/tests/DFTB/regtest-debug (38 of 189) >>> /workspace/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2020-12-05_12-33-03/tests/DFTB/regtest-debug ch2o_t01.inp 0.712276774819E+00 OK ( 0.31 sec) ch2o_t02.inp 0.712276774819E+00 OK ( 0.30 sec) ch2o_t03.inp 0.755534217819E+00 OK ( 0.97 sec) ch2o_t04.inp 0.718756134707E+00 OK ( 0.91 sec) <<< /workspace/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2020-12-05_12-33-03/tests/DFTB/regtest-debug (38 of 189) done in 5.00 sec Starting regression tests in /workspace/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2020-12-05_12-33-03/tests/QS/regtest-gpw-3 (39 of 189) >>> /workspace/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2020-12-05_12-33-03/tests/QS/regtest-cdft-5 He2H-noconstraint.inp -5.88335521102558 OK ( 3.83 sec) He2H-cdft-state-1a.inp 1.594524947123 OK ( 9.78 sec) He2H-cdft-state-1b.inp 0.515235783268 OK ( 20.14 sec) He2H-cdft-state-2a.inp 1.994632273709 OK ( 18.38 sec) He2H-cdft-state-2b.inp 1.852668458848 OK ( 8.60 sec) He2H-mixed-cdft-1.inp -6.84813719588689 OK ( 6.41 sec) He2H-mixed-cdft-2.inp -7.90368523979248 OK ( 6.14 sec) He2H-mixed-cdft-3.inp -5.78009324694997 OK ( 4.60 sec) He2H-mixed-cdft-4.inp -6.73674733909888 OK ( 29.12 sec) <<< /workspace/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2020-12-05_12-33-03/tests/QS/regtest-cdft-5 (18 of 189) done in 112.00 sec Starting regression tests in /workspace/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2020-12-05_12-33-03/tests/QS/regtest-ot (40 of 189) >>> /workspace/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2020-12-05_12-33-03/tests/xTB/regtest-3 NdF3.inp -16.30904020314353 OK ( 0.16 sec) h2o_rtp.inp -5.76549019124211 OK ( 24.00 sec) h2o_emd.inp -5.76683221354591 OK ( 10.67 sec) si8_wan.inp -14.36403406802524 OK ( 7.11 sec) si_kp.inp -14.75266668155257 OK ( 10.58 sec) tmol.inp -41.90853885813247 OK ( 1.43 sec) ch2o.inp -7.84456570305607 OK ( 0.22 sec) ch2o_print.inp -7.84456570305607 OK ( 0.44 sec) ch2o_cube.inp -7.84456570305607 OK ( 10.33 sec) ch2o_dens.inp -7.84456570305607 OK ( 7.25 sec) ch2o_loc.inp -13.55045387785807 OK ( 3.15 sec) ch2o_mos.inp -7.84456570305607 OK ( 2.62 sec) si_print.inp -14.75266668154362 OK ( 7.73 sec) si_band.inp -14.75266668154362 OK ( 6.87 sec) H2O-geo-pdos.inp -5.76984102056604 OK ( 0.30 sec) graphite-stm.inp -7.91352193418842 OK ( 28.38 sec) si_dos.inp -14.75266668154362 OK ( 6.89 sec) <<< /workspace/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2020-12-05_12-33-03/tests/xTB/regtest-3 (13 of 189) done in 135.00 sec Starting regression tests in /workspace/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2020-12-05_12-33-03/tests/QS/regtest-ps-implicit-2-1 (41 of 189) >>> /workspace/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2020-12-05_12-33-03/tests/xTB/regtest-2 H2O-field-gopt.inp -5.76900010501961 OK ( 0.82 sec) H2O-field-gopt-lsd.inp -5.76960970095175 OK ( 10.48 sec) H2O-field.inp - OK ( 13.69 sec) H2O-field-lsd.inp -5.76948986131183 OK ( 2.81 sec) HF-field.inp -5.62817044142137 OK ( 6.05 sec) HF-field-gopt.inp -5.66007154667658 OK ( 1.01 sec) HF-field-debug.inp - OK ( 40.99 sec) HF-dfilter-debug.inp - OK ( 19.91 sec) HF-dfield-gopt.inp -5.66113975857426 OK ( 9.02 sec) HF-dfield.inp -5.66099020966660 OK ( 3.13 sec) HF-dfield-debug.inp - OK ( 25.27 sec) HF-loc-field.inp -5.65286303322644 OK ( 0.18 sec) HF-loc-field-gopt.inp -5.66976248345121 OK ( 1.55 sec) HF-loc-field-debug.inp - OK ( 1.61 sec) <<< /workspace/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2020-12-05_12-33-03/tests/xTB/regtest-2 (12 of 189) done in 142.00 sec Starting regression tests in /workspace/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2020-12-05_12-33-03/tests/QS/regtest-rtp-3 (42 of 189) >>> /workspace/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2020-12-05_12-33-03/tests/QS/regtest-corr_dipm run-corr_dipm-RKS.inp 0.0002025426 OK ( 36.91 sec) run-corr_dipm-UKS.inp 0.0002023505 OK ( 126.41 sec) <<< /workspace/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2020-12-05_12-33-03/tests/QS/regtest-corr_dipm (5 of 189) done in 165.00 sec Starting regression tests in /workspace/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2020-12-05_12-33-03/tests/Fist/regtest-opt (43 of 189) >>> /workspace/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2020-12-05_12-33-03/tests/xTB/regtest-debug ch2o_t01.inp 0.108915750509E+01 OK ( 0.31 sec) ch2o_t02.inp 0.108915750509E+01 OK ( 0.32 sec) ch2o_t03.inp 0.114591982142E+01 OK ( 5.62 sec) ch2o_t04.inp 0.109829662200E+01 OK ( 24.46 sec) ch2o_t05.inp 0.226843652140E+02 OK ( 0.52 sec) ch2o_t06.inp 0.230117849452E+02 OK ( 5.91 sec) ch3br_nonbond_2.inp -11.78062819229340 OK ( 1.30 sec) ch3br_nonbond.inp -11.78062802267187 OK ( 0.22 sec) ch3br_atprop_nonbond.inp -11.78101985876920 OK ( 121.28 sec) <<< /workspace/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2020-12-05_12-33-03/tests/xTB/regtest-debug (16 of 189) done in 164.00 sec Starting regression tests in /workspace/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2020-12-05_12-33-03/tests/QS/regtest-ls-rtp (44 of 189) >>> /workspace/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2020-12-05_12-33-03/tests/QS/regtest-sccs-3 H2O_sccs_td_cd5.inp -17.22665380048852 OK ( 81.00 sec) H2O_sccs_td_cd5_geo_opt.inp -17.22667239110496 OK ( 100.39 sec) <<< /workspace/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2020-12-05_12-33-03/tests/QS/regtest-sccs-3 (28 of 189) done in 183.00 sec Starting regression tests in /workspace/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2020-12-05_12-33-03/tests/QMMM/SE/regtest-force-mixing (45 of 189) >>> /workspace/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2020-12-05_12-33-03/tests/QS/regtest-sccs-1 H2O_sccs_td_fft.inp -17.22606913408372 OK ( 85.69 sec) H2O_sccs_td_cd5_fg.inp -17.23638536606788 OK ( 100.97 sec) <<< /workspace/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2020-12-05_12-33-03/tests/QS/regtest-sccs-1 (32 of 189) done in 188.00 sec Starting regression tests in /workspace/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2020-12-05_12-33-03/tests/QS/regtest-xc (46 of 189) >>> /workspace/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2020-12-05_12-33-03/tests/xTB/regtest-5 AdeThyvdW.inp -58.89501875071198 OK ( 63.92 sec) ice.inp -46.31849039724644 OK ( 23.84 sec) ice2.inp -46.30633640910418 OK ( 66.44 sec) Ru_geo.inp -7.01246011343379 OK ( 35.93 sec) <<< /workspace/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2020-12-05_12-33-03/tests/xTB/regtest-5 (15 of 189) done in 193.00 sec Starting regression tests in /workspace/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2020-12-05_12-33-03/tests/QS/regtest-tddfpt (47 of 189) >>> /workspace/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2020-12-05_12-33-03/tests/xTB/regtest-1 ch2o.inp -7.84456570296343 OK ( 0.82 sec) ch2o_geo.inp -7.84652942485171 OK ( 0.29 sec) ch2o_lsd.inp -7.19650182424155 OK ( 1.92 sec) ch2o_smear.inp -7.19650182424156 OK ( 1.72 sec) tmol.inp -41.90853885813247 OK ( 1.01 sec) h2.inp -1.03458111733093 OK ( 0.42 sec) h2_kab.inp -0.99816595710837 OK ( 0.41 sec) h2o-md.inp -185.14802701162756 OK ( 37.03 sec) h2o_str.inp -5.76547341028038 OK ( 17.37 sec) h2o-atprop.inp -185.16704903779581 OK ( 41.41 sec) h2o-atprop0.inp -187.45499307089057 OK ( 5.57 sec) si_geo.inp -14.55678348978414 OK ( 5.81 sec) si_kp.inp -14.75431646565682 OK ( 83.86 sec) h2o_dimer.inp -11.54506384130838 OK ( 1.11 sec) <<< /workspace/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2020-12-05_12-33-03/tests/xTB/regtest-1 (11 of 189) done in 204.00 sec Starting regression tests in /workspace/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2020-12-05_12-33-03/tests/QS/regtest-ps-implicit-2-2 (48 of 189) >>> /workspace/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2020-12-05_12-33-03/tests/DFTB/regtest-scc ch2o-1.inp -5.76250962732554 OK ( 0.29 sec) ch2o-2.inp -5.75087368892706 OK ( 0.18 sec) ch2o-3.inp -5.75463060809440 OK ( 0.80 sec) H+.inp 0.23499952945092 OK ( 2.69 sec) ch2o-4.inp -5.75087369849489 OK ( 0.40 sec) ch2o-5.inp -5.75463063389096 OK ( 1.38 sec) ch2o.inp -5.75087391751537 OK ( 0.11 sec) ch2o-r.inp -5.75087391754637 OK ( 0.09 sec) ch2o-p.inp -5.75087391754637 OK ( 0.14 sec) co.inp -5.04980895105760 OK ( 0.07 sec) h2o-1.inp -130.55701160134768 OK ( 5.97 sec) h2o-2.inp -130.54671457542997 OK ( 4.65 sec) h2o-3.inp -130.53135445145830 OK ( 6.33 sec) h2o-4.inp -130.55701202522681 OK ( 5.85 sec) h2o.inp -130.41378131485675 OK ( 2.56 sec) h2o_hb_corr.inp -12.22019537999130 OK ( 3.79 sec) ch2o-ot1.inp -5.75817760657269 OK ( 0.23 sec) ch2o-ot2.inp -5.60300975790435 OK ( 0.17 sec) ch2o-ot3.inp -5.74238713882779 OK ( 0.23 sec) ch2o-ot4.inp -5.71482283252281 OK ( 0.21 sec) ch2o-ot6.inp -5.72519022607778 OK ( 0.17 sec) h2o-5.inp -130.55701160134768 OK ( 6.74 sec) test-lsd.inp -5.75878702495211 OK ( 0.95 sec) fa_atprop.inp -5.75463073188987 OK ( 0.27 sec) fa2_atprop.inp -5.75087391754637 OK ( 0.12 sec) h2o_atprop.inp -130.55609411129311 OK ( 19.21 sec) h2o_md.inp -130.43511524968477 OK ( 11.49 sec) h2o_emd.inp -4.06522754234820 OK ( 4.33 sec) h2o_rtp.inp -4.06552855730936 OK ( 1.51 sec) c2h2_emd_mix.inp -3.91584441338064 OK ( 5.19 sec) h2o_hb_corr_1.inp -12.22019537999130 OK ( 3.88 sec) h2o_hb_corr_2.inp -12.22963138587384 OK ( 3.95 sec) h2o_disp1.inp -130.41378131485675 OK ( 3.09 sec) h2o_disp2.inp -130.75835613183949 OK ( 3.59 sec) h2o_disp3.inp -130.76542984866683 OK ( 17.09 sec) h2o-6.inp -131.25337252595779 OK ( 16.91 sec) h2o-7.inp -131.26536755467666 OK ( 24.46 sec) h2o-atprop1.inp -130.77763634728407 OK ( 31.09 sec) h2o-atprop2.inp -131.68099550861828 OK ( 31.48 sec) h2o-atprop3.inp -131.33465894123015 OK ( 15.93 sec) c_kp1.inp -13.76936383448729 OK ( 13.71 sec) c_kp2.inp -13.76786043591555 OK ( 13.06 sec) <<< /workspace/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2020-12-05_12-33-03/tests/DFTB/regtest-scc (36 of 189) done in 281.00 sec Starting regression tests in /workspace/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2020-12-05_12-33-03/tests/QMMM/QS/regtest-1 (49 of 189) >>> /workspace/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2020-12-05_12-33-03/tests/Pimd/regtest-2 water-micro-helium.inp 1.0713489620190562E-003 OK ( 48.88 sec) water-micro-helium-therminit.inp 1.0713749938279218E-003 OK ( 48.92 sec) w512_pint_nose.inp 9.5780711530210212 OK ( 3.80 sec) w512_pint_gle.inp -3.5646497002020956 OK ( 4.97 sec) w512_pint_pile.inp 3.1079980573539574 OK ( 8.77 sec) w512_pint_piglet.inp 218.99114652708553 OK ( 45.93 sec) w512_pint_qtb_fp0.inp 3.1097152626523497 OK ( 10.89 sec) w512_pint_qtb_fp1.inp 3.1102704018032412 OK ( 11.94 sec) w512_pint_qtb_fp1-1.restart 8.5170440538048879 OK ( 12.68 sec) centroid_velocity_init.inp 0.32999751991202325 OK ( 1.35 sec) he32_density.inp -2.1415575929544158E-005 OK ( 15.51 sec) he32_only_worm.inp 3.2848032583585626E-004 OK ( 29.03 sec) he32_only_worm_restart.inp 3.1056893819001900E-004 OK ( 11.79 sec) water-in-helium-worm.inp -4.2435303435780906E-004 OK ( 30.65 sec) water-in-helium-striding.inp 9.2149634888322771E-002 OK ( 30.95 sec) <<< /workspace/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2020-12-05_12-33-03/tests/Pimd/regtest-2 (20 of 189) done in 339.00 sec Starting regression tests in /workspace/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2020-12-05_12-33-03/tests/QS/regtest-gpw-6-2 (50 of 189) >>> /workspace/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2020-12-05_12-33-03/tests/QS/regtest-tddfpt-3 ch2o_t1.inp 0.182932E+00 OK ( 82.20 sec) ch2o_t2.inp 0.241502E+00 OK ( 119.23 sec) ch2o_t3.inp 0.182932E+00 OK ( 83.95 sec) ch2o_t4.inp 0.241502E+00 OK ( 60.11 sec) <<< /workspace/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2020-12-05_12-33-03/tests/QS/regtest-tddfpt-3 (23 of 189) done in 348.00 sec Starting regression tests in /workspace/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2020-12-05_12-33-03/tests/Fist/regtest-12 (51 of 189) >>> /workspace/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2020-12-05_12-33-03/tests/QS/regtest-almo-strong atomic-water.inp -33.939454720716000 OK ( 93.27 sec) bn.inp -50.599959228811912 OK ( 182.52 sec) BNH2-sheet.inp -13.641848377424099 OK ( 50.41 sec) FH-chain.strong.inp -98.638850796748414 OK ( 20.59 sec) <<< /workspace/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2020-12-05_12-33-03/tests/QS/regtest-almo-strong (17 of 189) done in 350.00 sec Starting regression tests in /workspace/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2020-12-05_12-33-03/tests/QS/regtest-lvlshift (52 of 189) >>> /workspace/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2020-12-05_12-33-03/tests/QS/regtest-negf li_chain.inp - OK ( 358.23 sec) <<< /workspace/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2020-12-05_12-33-03/tests/QS/regtest-negf (6 of 189) done in 360.00 sec Starting regression tests in /workspace/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2020-12-05_12-33-03/tests/QS/regtest-plus_u (53 of 189) >>> /workspace/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2020-12-05_12-33-03/tests/QS/regtest-pao-2 H2O_ref.inp -17.202700812328594 OK ( 7.64 sec) H2O_pao_exp.inp -17.202700832967707 OK ( 15.70 sec) H2O_pao_fock.inp -17.202700809208071 OK ( 28.71 sec) H2O_pao_rotinv.inp -17.202692126970106 OK ( 60.89 sec) H2O_pao_eq_prim.inp -17.202700829854216 OK ( 3.04 sec) H2O_pao_gth.inp -17.202684748185415 OK ( 27.42 sec) H2O_pao_exp_cluster.inp -17.202700830166584 OK ( 3.17 sec) H2O_pao_exp_cluster_sp.inp -17.202699697913353 OK ( 2.99 sec) H2O_pao_exp_sp.inp -17.202700174921610 OK ( 3.02 sec) H2O_pao_exp_cluster_MD.inp -0.172025787384E+02 OK ( 45.44 sec) H2O_pao_exp_hybrid.inp -17.202700830086542 OK ( 7.89 sec) H2O_pao_fock_hybrid.inp -17.202700806800973 OK ( 10.58 sec) H2O_pao_rotinv_hybrid.inp -17.202694075987324 OK ( 23.18 sec) H2O_pao_gth_hybrid.inp -17.202681595947002 OK ( 6.07 sec) H2O_ref2.inp -17.202822380855963 OK ( 7.87 sec) H2O_pao_rotinv_restart.inp -17.202811347249838 OK ( 7.87 sec) H2O_pao_check_grad.inp - OK ( 17.37 sec) H2O_pao_mixing.inp -17.204697953018183 OK ( 64.27 sec) H2O_pao_minimal.inp -17.140031230471099 OK ( 9.78 sec) <<< /workspace/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2020-12-05_12-33-03/tests/QS/regtest-pao-2 (22 of 189) done in 361.00 sec Starting regression tests in /workspace/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2020-12-05_12-33-03/tests/ATOM/regtest-1 (54 of 189) >>> /workspace/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2020-12-05_12-33-03/tests/QS/regtest-kp-3 cc1.inp -45.38964266770476 OK ( 359.83 sec) <<< /workspace/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2020-12-05_12-33-03/tests/QS/regtest-kp-3 (33 of 189) done in 361.00 sec Starting regression tests in /workspace/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2020-12-05_12-33-03/tests/QS/regtest-almo-md (55 of 189) >>> /workspace/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2020-12-05_12-33-03/tests/Fist/regtest-opt geo_opt_bfgs.inp -35.282422070543696 OK ( 1.35 sec) geo_opt_cg_2pnt.inp -35.282422123859590 OK ( 1.58 sec) geo_opt_cg_fit.inp -35.282422125840071 OK ( 3.58 sec) geo_opt_cg_gold.inp -35.282422125930871 OK ( 3.26 sec) geo_opt_lbfgs.inp -35.282422125160934 OK ( 1.01 sec) cell_opt_direct_bfgs.inp -35.644084205321491 OK ( 2.38 sec) cell_opt_direct_cg_2pnt.inp -35.644084205340747 OK ( 3.38 sec) cell_opt_direct_cg_gold.inp -35.644084195146796 OK ( 9.19 sec) cell_opt_direct_lbfgs.inp -35.644084204216718 OK ( 1.62 sec) cell_opt_bfgs_geo_opt_bfgs.inp -35.644084174653742 OK ( 8.70 sec) cell_opt_bfgs_geo_opt_lbfgs.inp -35.644084151042819 OK ( 5.68 sec) cell_opt_cg_2pnt_geo_opt_cg_2pnt.inp -35.644084203937531 OK ( 14.40 sec) cell_opt_cg_2pnt_geo_opt_lbfgs.inp -35.644084196630772 OK ( 10.28 sec) cell_opt_lbfgs_geo_opt_lbfgs.inp -35.644084177566093 OK ( 4.44 sec) cs_geo_opt_bfgs.inp -34.165775691655007 OK ( 1.42 sec) cs_geo_opt_cg_2pnt.inp -34.165775860241958 OK ( 1.70 sec) cs_geo_opt_cg_fit.inp -34.165775838192310 OK ( 4.69 sec) cs_geo_opt_cg_gold.inp -34.165775835825656 OK ( 4.49 sec) cs_geo_opt_lbfgs.inp -34.165775670048383 OK ( 0.73 sec) cs_cell_opt_direct_bfgs.inp -34.187395867233398 OK ( 2.09 sec) cs_cell_opt_direct_cg_2pnt.inp -34.187395869048991 OK ( 2.35 sec) cs_cell_opt_direct_cg_gold.inp -34.187395869391466 OK ( 10.16 sec) cs_cell_opt_direct_lbfgs.inp -34.187395866212114 OK ( 1.05 sec) cs_cell_opt_bfgs_geo_opt_bfgs.inp -34.187394923767926 OK ( 4.53 sec) cs_cell_opt_bfgs_geo_opt_lbfgs.inp -34.187395823888139 OK ( 3.45 sec) cs_cell_opt_cg_2pnt_geo_opt_cg_2pnt.inp -34.187395859426509 OK ( 7.21 sec) cs_cell_opt_cg_2pnt_geo_opt_lbfgs.inp -34.187395866761541 OK ( 5.43 sec) cs_cell_opt_lbfgs_geo_opt_lbfgs.inp -34.187395835881006 OK ( 4.56 sec) mc_cs_geo_opt_lbfgs.inp -136.663104867266242 OK ( 1.02 sec) cell_sym_cubic.inp -129.122479138908659 OK ( 5.00 sec) cell_sym_hexagonal.inp -129.052065327100422 OK ( 6.02 sec) cell_sym_monoclinic.inp -129.286370297745520 OK ( 5.94 sec) cell_sym_monoclinic_gamma_ab.inp -129.236926702808347 OK ( 5.43 sec) cell_sym_none.inp -129.286370337374848 OK ( 5.83 sec) cell_sym_orthorhombic.inp -129.286369453119988 OK ( 5.40 sec) cell_sym_rhombohedral.inp -129.034371050820909 OK ( 4.31 sec) cell_sym_tetragonal_ab.inp -129.236924467528468 OK ( 4.78 sec) cell_sym_tetragonal_ac.inp -129.221951280685744 OK ( 4.84 sec) cell_sym_tetragonal_bc.inp -129.123186086826053 OK ( 4.45 sec) cell_sym_tetragonal.inp -129.236924467528468 OK ( 4.95 sec) cell_sym_triclinic.inp -129.286370337374848 OK ( 5.94 sec) cell_opt_constraint_none.inp -1210.562919202089006 OK ( 3.96 sec) cell_opt_constraint_xy.inp -1210.460826328279609 OK ( 5.04 sec) cell_opt_constraint_z.inp -1210.524637046746193 OK ( 3.80 sec) <<< /workspace/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2020-12-05_12-33-03/tests/Fist/regtest-opt (43 of 189) done in 218.00 sec Starting regression tests in /workspace/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2020-12-05_12-33-03/tests/QS/regtest-pao-1 (56 of 189) >>> /workspace/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2020-12-05_12-33-03/tests/ATOM/regtest-pseudo C-HF-q4.inp 7.4541227502 OK ( 42.30 sec) C-HF-q4-semi.inp 7.4532330444 OK ( 17.05 sec) C-rsPBE-q4-semi.inp 7.3738759139 OK ( 19.39 sec) C-rsPBE-q4-num.inp 7.3738759904 OK ( 11.38 sec) C-rsPBE-q4-num-herm.inp 7.3738759238 OK ( 8.62 sec) H-B3LYP-q1.inp 2.5428629564 OK ( 35.51 sec) O-B97-q6.inp 30.4819187893 OK ( 33.68 sec) O-PBE0-q6.inp 2055.4451963789 OK ( 84.72 sec) O_KG.inp 0.9385716533E-01 OK ( 0.12 sec) C_nlcc_1.inp -6.841350380260 OK ( 0.16 sec) C_nlcc_2.inp -6.886838336582 OK ( 0.88 sec) C_nlcc_3.inp 21.5251200397 OK ( 19.94 sec) C_nlcc_4.inp 1463.9165946672 OK ( 115.13 sec) upf1.inp -5.352864657647 OK ( 0.82 sec) upf2.inp -5.363886120382 OK ( 0.62 sec) ecp1.inp -5.362932801635 OK ( 0.15 sec) ecp2.inp -5.362932801635 OK ( 0.16 sec) ecp3.inp -14.882766372377 OK ( 0.17 sec) C_basis1.inp -37.747721651890 OK ( 0.41 sec) C_basis2.inp -37.728835366125 OK ( 0.07 sec) C_basis3.inp -13.923782735900 OK ( 0.42 sec) C_grb.inp -5.360945665362 OK ( 1.20 sec) Li_NLCC.inp 0.5527955347 OK ( 4.97 sec) <<< /workspace/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2020-12-05_12-33-03/tests/ATOM/regtest-pseudo (35 of 189) done in 407.00 sec Starting regression tests in /workspace/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2020-12-05_12-33-03/tests/QS/regtest-almo-2 (57 of 189) >>> /workspace/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2020-12-05_12-33-03/tests/QS/regtest-gpw-3 H+.inp 0.01842623370790 OK ( 2.64 sec) H+.TI.inp 0.01842623370778 OK ( 2.59 sec) He2H-.inp -0.64219584186814 OK ( 2.02 sec) H+-bloechl.inp 0.01842328533386 OK ( 1.64 sec) He2H-bloechl-md.inp -0.53855807719223 OK ( 4.01 sec) He2H-bloechl.inp -0.33998448719734 OK ( 1.65 sec) H2O-bloechl.inp -17.15579833529080 OK ( 14.99 sec) H2O-bloechl-Spl.inp -17.15578542650795 OK ( 14.31 sec) H2O-bloechl-restraint.inp -17.14839328266988 OK ( 18.03 sec) CN.inp 0.751382 OK ( 2.57 sec) rsgrid-dist-1.inp -1.71460241033641 OK ( 25.51 sec) 2H2O_bsse.inp -0.000221 OK ( 5.35 sec) 2H2O_bsse_r.inp -0.000221 OK ( 3.60 sec) 3H2O_bsse.inp -1.271011 OK ( 5.68 sec) 3H2O_bsse_multi_LIST.inp -1.271011 OK ( 5.44 sec) OH-H2O-bsse.inp -0.112213 OK ( 24.70 sec) H2O-langevin-1.inp -17.14549194468277 OK ( 5.20 sec) H2O-langevin-2.inp -17.14566019286754 OK ( 3.52 sec) H2O-ref-1.inp -17.14023455320291 OK ( 12.77 sec) H2O-ref-2.inp -17.14023455845743 OK ( 4.95 sec) H2O-ata.inp -17.14619644944920 OK ( 4.64 sec) CN-lowdin.inp 1.000000 OK ( 2.50 sec) H-ROKS.inp -0.47437344093798 OK ( 2.52 sec) N-ROKS.inp -9.72861898224376 OK ( 3.09 sec) O2-ROKS.inp -31.86289250218322 OK ( 13.46 sec) H+solv1.inp -0.10460403923656 OK ( 10.53 sec) H2O-solv.inp -14.76967241543184 OK ( 10.74 sec) H2O-solv2.inp -14.76967241543184 OK ( 11.11 sec) H2O-xc_none.inp -13.34544293762804 OK ( 9.07 sec) dynamics.inp -15.53408184298059 OK ( 1.80 sec) CH3OH.inp - OK ( 2.15 sec) rsgrid-dist-2.inp -17.15330028606844 OK ( 8.08 sec) rsgrid-dist-3.inp -16.47649111001159 OK ( 5.67 sec) dynamics-2.inp -17.19699427513599 OK ( 14.31 sec) ghost_overlap.inp -17.10554013359480 OK ( 7.82 sec) ghost_overlap_vdw.inp -17.10561530430210 OK ( 7.63 sec) NO2-mulliken.inp 1.000000 OK ( 17.89 sec) NO2-lowdin.inp 1.000000 OK ( 18.10 sec) O2-UKS-GPW-relax_multip.inp -31.86509210053484 OK ( 3.55 sec) H2O-UKS-GPW-relax_multip.inp -17.15478069242798 OK ( 27.70 sec) O2-UKS-OTdiag-relax_multip.inp -31.86509209577838 OK ( 23.33 sec) <<< /workspace/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2020-12-05_12-33-03/tests/QS/regtest-gpw-3 (39 of 189) done in 383.00 sec Starting regression tests in /workspace/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2020-12-05_12-33-03/tests/QS/regtest-nonortho (58 of 189) >>> /workspace/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2020-12-05_12-33-03/tests/QMMM/SE/regtest-force-mixing Lysozyme_small_NVT.inp -0.663397284084E+03 OK ( 200.27 sec) tyrosine_NVT.inp -0.481716059883E+03 OK ( 44.61 sec) <<< /workspace/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2020-12-05_12-33-03/tests/QMMM/SE/regtest-force-mixing (45 of 189) done in 247.00 sec Starting regression tests in /workspace/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2020-12-05_12-33-03/tests/QMMM/SE/regtest (59 of 189) >>> /workspace/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2020-12-05_12-33-03/tests/ATOM/regtest-1 Ac.inp -24338.791030113960 OK ( 0.20 sec) Ag.inp -5315.691187428911 OK ( 1.25 sec) Al.inp -242.815232497788 OK ( 0.66 sec) Am.inp -30427.792798441951 OK ( 1.53 sec) Ar.inp -526.694446799818 OK ( 0.62 sec) As.inp -2260.822276847688 OK ( 1.02 sec) At.inp -21838.167125322681 OK ( 0.12 sec) Au.inp -19017.203789898009 OK ( 0.40 sec) Ba.inp -8135.267022793061 OK ( 0.29 sec) Be.inp -12.028666750855 OK ( 0.08 sec) Bi.inp -21538.492056252599 OK ( 1.91 sec) B.inp -24.642996122822 OK ( 0.82 sec) Bk.inp -29092.102935137067 OK ( 0.71 sec) Br.inp -2573.230344502083 OK ( 0.10 sec) Ca.inp -36.624348718726 OK ( 0.10 sec) Cd.inp -4755.162250522528 OK ( 0.06 sec) Ce.inp -7580.953295739564 OK ( 0.43 sec) Cf.inp -32945.088998310450 OK ( 0.27 sec) C.inp -37.800453482379 OK ( 0.64 sec) Cl.inp -12.014421996940 OK ( 0.10 sec) Cm.inp -32145.587504855070 OK ( 0.28 sec) Co.inp -1380.064008932947 OK ( 0.57 sec) Cr.inp -1048.280115347612 OK ( 0.62 sec) Cs.inp -7783.852858866982 OK ( 1.02 sec) Cu.inp -1660.947580362264 OK ( 1.16 sec) Dy.inp -12424.359254432246 OK ( 0.83 sec) Er.inp -13365.376348109572 OK ( 0.71 sec) Es.inp -28975.418149043006 OK ( 0.04 sec) Eu.inp -11038.900942216102 OK ( 0.78 sec) Fe.inp -1269.185907354048 OK ( 0.07 sec) F.inp -24.155930244393 OK ( 0.07 sec) Fm.inp -31274.345815344670 OK ( 0.66 sec) Fr.inp -24256.533496930373 OK ( 0.76 sec) Ga.inp -141.305136524845 OK ( 0.16 sec) Gd.inp -10382.687670791549 OK ( 0.41 sec) Ge.inp -2076.605271023541 OK ( 1.23 sec) He.inp -2.855160426154 OK ( 0.04 sec) Hf.inp -14315.157855084746 OK ( 0.28 sec) Hg.inp -18489.969415112224 OK ( 1.69 sec) H.inp -0.457648648451 OK ( 0.04 sec) Ho.inp -12061.463640656366 OK ( 0.78 sec) I.inp -6277.337937891361 OK ( 0.04 sec) In.inp -5742.002592064514 OK ( 0.98 sec) Ir.inp -16809.392853649275 OK ( 1.17 sec) K.inp -599.894767798057 OK ( 0.04 sec) Kr.inp -1202.238539503367 OK ( 0.21 sec) La.inp -8907.178393447972 OK ( 0.22 sec) Li.inp -7.448964316275 OK ( 0.03 sec) Lr.inp -33560.761446558667 OK ( 0.43 sec) Lu.inp -13847.754838319990 OK ( 0.25 sec) Md.inp -32034.920390459065 OK ( 0.44 sec) Mg.inp -199.838235999810 OK ( 0.05 sec) Mn.inp -1148.426745992359 OK ( 0.50 sec) Mo.inp -7.280764062212 OK ( 0.12 sec) Na.inp -162.164361900050 OK ( 1.46 sec) Nb.inp -3788.706944734592 OK ( 0.37 sec) Nd.inp -9285.360557295473 OK ( 1.24 sec) Ne.inp -128.741292431383 OK ( 1.08 sec) Ni.inp -1507.584369129007 OK ( 0.96 sec) N.inp -54.324392743876 OK ( 0.20 sec) No.inp -32781.062987846919 OK ( 0.25 sec) Np.inp -26324.227023421783 OK ( 0.24 sec) O.inp -74.916452218172 OK ( 0.17 sec) Os.inp -16293.593739778873 OK ( 0.57 sec) Pa.inp -25009.637645804218 OK ( 0.60 sec) Pb.inp -19523.620036653592 OK ( 1.20 sec) Pd.inp -4937.941493761919 OK ( 1.28 sec) P.inp -341.025422074612 OK ( 1.79 sec) Pm.inp -9651.249736044898 OK ( 0.72 sec) Po.inp -20670.502303047499 OK ( 0.61 sec) Pr.inp -8895.969300207915 OK ( 0.28 sec) Pt.inp -16995.855824396443 OK ( 0.28 sec) Pu.inp -27028.459891878887 OK ( 1.39 sec) Ra.inp -14723.104398983745 OK ( 0.15 sec) Rb.inp -2936.319637163682 OK ( 0.58 sec) Re.inp -15779.783125021531 OK ( 0.27 sec) Rh.inp -4682.991529519679 OK ( 0.13 sec) Rn.inp -21819.776384259407 OK ( 1.13 sec) Ru.inp -4438.882360361498 OK ( 0.59 sec) Sb.inp -6310.230407621431 OK ( 0.52 sec) Sc.inp -758.665287388327 OK ( 0.40 sec) Se.inp -2401.120959563858 OK ( 0.86 sec) Si.inp -289.360567005379 OK ( 0.61 sec) S.inp -398.093297681922 OK ( 0.61 sec) Sm.inp -10038.122558654821 OK ( 1.22 sec) Sn.inp -6019.814831869664 OK ( 0.60 sec) Sr.inp -3129.388218546491 OK ( 0.45 sec) Ta.inp -14795.474901677377 OK ( 0.76 sec) Tb.inp -11229.649115708398 OK ( 0.41 sec) Tc.inp -4206.714144398897 OK ( 0.28 sec) Te.inp -6614.277191170415 OK ( 0.94 sec) Th.inp -24362.665311389988 OK ( 1.17 sec) Ti.inp -849.069869775764 OK ( 0.81 sec) Tl.inp -18964.980392422698 OK ( 0.37 sec) Tm.inp -12943.673231341234 OK ( 1.35 sec) U.inp -25598.130377186135 OK ( 1.61 sec) V.inp -941.660675122607 OK ( 0.15 sec) W.inp -15283.018032218457 OK ( 0.72 sec) Xe.inp -5307.534782330827 OK ( 0.39 sec) Yb.inp -13395.794054369169 OK ( 0.37 sec) Y.inp -3333.557345854183 OK ( 0.29 sec) Zn.inp -1699.535304184785 OK ( 0.14 sec) Zr.inp -3536.662607697583 OK ( 0.51 sec) <<< /workspace/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2020-12-05_12-33-03/tests/ATOM/regtest-1 (54 of 189) done in 99.00 sec Starting regression tests in /workspace/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2020-12-05_12-33-03/tests/Fist/regtest-7-2 (60 of 189) >>> /workspace/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2020-12-05_12-33-03/tests/QS/regtest-tddfpt H2O_tddfpt-s-1.inp 0.602948E+00 OK ( 7.73 sec) H2O_tddfpt-t-1.inp 0.304878E+00 OK ( 8.53 sec) NO_tddfpt-s-1.inp 0.348494E+00 OK ( 42.46 sec) NO_tddfpt-t-1.inp 0.359779E+00 OK ( 45.11 sec) H2O_tddfpt-s-2.inp 0.543390E+00 OK ( 9.18 sec) H2O_tddfpt-t-2.inp 0.548605E+00 OK ( 9.09 sec) NO_tddfpt-t-2.inp 0.358683E+00 OK ( 39.38 sec) H2O_tddfpt-s-3.inp 0.543390E+00 OK ( 8.78 sec) H2O_tddfpt-t-3.inp 0.579030E+00 OK ( 11.02 sec) NO_tddfpt-s-3.inp 0.350929E+00 OK ( 23.14 sec) NO_tddfpt-t-3.inp 0.358683E+00 OK ( 39.84 sec) H2O_tddfpt_NTO.inp 0.551476E+00 OK ( 19.96 sec) <<< /workspace/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2020-12-05_12-33-03/tests/QS/regtest-tddfpt (47 of 189) done in 269.00 sec Starting regression tests in /workspace/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2020-12-05_12-33-03/tests/QS/regtest-nmr-uks-1 (61 of 189) >>> /workspace/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2020-12-05_12-33-03/tests/Fist/regtest-7-1 uo2_shell_nve.inp -0.118520798627E+03 OK ( 7.98 sec) uo2_shell_nve_r.inp -0.118527186788E+03 OK ( 8.00 sec) uo2_shell_nvt.inp -0.118491617892E+03 OK ( 7.93 sec) uo2_shell_nvt_res.inp -0.118452233677E+03 OK ( 11.92 sec) uo2_shell_nvt_res_2.inp -0.118456366184E+03 OK ( 11.97 sec) uo2_shell_npti_b.inp -0.118474601750E+03 OK ( 8.55 sec) uo2_shell_npti.inp -0.118479980258E+03 OK ( 9.06 sec) uo2_shell_npt300.inp -0.118480543474E+03 OK ( 8.70 sec) uo2_shell_npt_msd.inp -0.118500766505E+03 OK ( 0.20 sec) uo2_nvt-1.inp -0.148187064345E+02 OK ( 0.78 sec) uo2_nvt.inp -0.148123953364E+02 OK ( 0.78 sec) uo2_nvt_0.inp -0.400382176035E+00 OK ( 3.88 sec) uo2_nvt_1.inp -0.709095213213E+01 OK ( 0.44 sec) uo2_nvt_2.inp -0.708697516574E+01 OK ( 3.97 sec) uo2_nvt_3.inp -0.707933127356E+01 OK ( 3.99 sec) uo2_nvt_4.inp -0.708325654905E+01 OK ( 3.90 sec) uo2_shell_nvt_shnose.inp -0.118490839488E+03 OK ( 8.12 sec) uo2_shell_nvt_shnose_r.inp -0.118456979583E+03 OK ( 8.13 sec) uo2_shell_nvt_shnose_b.inp -0.118480159371E+03 OK ( 8.75 sec) uo2_shell_nvt_shnose_c.inp -0.118482609833E+03 OK ( 8.33 sec) uo2_shell_nvt_shnosemass.inp -0.118480159371E+03 OK ( 8.71 sec) uo2_shell_nvt_shnosemass_r.inp -0.118439337147E+03 OK ( 8.61 sec) uo2_shell_nve_shnose.inp -0.118486599707E+03 OK ( 13.79 sec) uo2_shell_nvt_tkind.inp -0.118491617892E+03 OK ( 8.20 sec) uo2_shell_nvt_tkind_1.inp -0.118491617892E+03 OK ( 8.29 sec) uo2_shell_nvt_shCSVR.inp -0.118475372005E+03 OK ( 8.33 sec) uo2_shell_nvt_shCSVR_NOSE.inp -0.118490839488E+03 OK ( 8.15 sec) uo2_shell_nvt_shCSVR_R.inp -0.118434129293E+03 OK ( 8.31 sec) uo2_shell_npe_1.inp -0.118520483143E+03 OK ( 8.65 sec) uo2_shell_npe_2.inp -0.118483192177E+03 OK ( 8.64 sec) uo2_shell_npe_2res.inp -0.118447611436E+03 OK ( 8.65 sec) uo2_shell_npe_3.inp -0.118512674801E+03 OK ( 8.70 sec) uo2_shell_npe_4.inp -0.118512945670E+03 OK ( 8.70 sec) uo2_shell_npe_5.inp -0.118481755547E+03 OK ( 8.96 sec) uo2_shell_npe_6.inp -0.118483273824E+03 OK ( 8.84 sec) uo2_shell_nve_vdt.inp -0.118528714746E+03 OK ( 19.04 sec) uo2_shell_nve_vdt_r.inp -0.118525319398E+03 OK ( 18.89 sec) uo2_shell_npt_vdt.inp -0.118264970082E+03 OK ( 21.22 sec) uo2_shell_npt_vdt_2.inp -0.117998080269E+03 OK ( 21.31 sec) uo2_shell_nve_dsc.inp -0.117674397581E+03 OK ( 16.94 sec) uo2_shell_npt_dsc.inp -0.118068236454E+03 OK ( 38.48 sec) uo2_shell_nve_zbl.inp -0.118482304333E+03 OK ( 14.47 sec) uo2_shell_nve_cascade.inp -0.118497693908E+03 OK ( 14.46 sec) UO2-4x4x4-core-forces.inp 0.000000 OK ( 2.77 sec) UO2-4x4x4-core-shell-debug.inp 0.000013713206 OK ( 6.00 sec) UO2-4x4x4-shell-forces.inp 0.000000 OK ( 2.81 sec) UO2-4x4x4-autofit.inp -948.240950200039606 OK ( 2.98 sec) UO2-2x2x2-conn_user.inp 1 OK ( 0.66 sec) UO2-2x2x2-conn_user_nvt.inp -0.774510363915E+02 OK ( 1.02 sec) UO2-2x2x2-coord-0.inp -77.461096471996385 OK ( 0.67 sec) UO2-2x2x2-coord-1.inp -77.461096471996385 OK ( 0.67 sec) UO2-2x2x2-coord-2.inp -77.461096471996385 OK ( 0.64 sec) UO2-2x2x2-coord-3.inp -77.461096471996385 OK ( 0.69 sec) UO2-2x2x2-coord-scaled-1.inp -77.461096482420359 OK ( 0.70 sec) <<< /workspace/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2020-12-05_12-33-03/tests/Fist/regtest-7-1 (30 of 189) done in 464.00 sec Starting regression tests in /workspace/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2020-12-05_12-33-03/tests/QS/regtest-gapw (62 of 189) >>> /workspace/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2020-12-05_12-33-03/tests/DFTB/regtest-scc-2 base1.inp -4.08611632954555 OK ( 1.83 sec) base2.inp -4.08611630192434 OK ( 8.86 sec) base3.inp -4.08519715577319 OK ( 14.37 sec) str1.inp -4.08612900850098 OK ( 38.82 sec) str2.inp -32.67544573650540 OK ( 208.04 sec) str3.inp -4.08521550626912 OK ( 191.88 sec) <<< /workspace/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2020-12-05_12-33-03/tests/DFTB/regtest-scc-2 (37 of 189) done in 467.00 sec Starting regression tests in /workspace/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2020-12-05_12-33-03/tests/QS/regtest-nmr-6 (63 of 189) >>> /workspace/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2020-12-05_12-33-03/tests/Fist/regtest-12 water_3_dist_2.inp -0.146090953012E-03 OK ( 5.01 sec) water_3_dist_3.inp 0.125671951245E-02 OK ( 4.69 sec) water32_hbonds_3.inp -0.153983716098E-01 OK ( 0.18 sec) water32_hbonds_4.inp -0.306067373566E-01 OK ( 0.20 sec) water_massive.inp -0.643671130135E+01 OK ( 1.69 sec) water_3_dist_startC.inp -0.145189973904E-03 OK ( 5.43 sec) acn-3.inp - OK ( 1.11 sec) H2O-fixd-rest.inp 0.270339895452E-02 OK ( 0.28 sec) H2O-fixd-rest-2.inp 0.113616767819E-02 OK ( 0.24 sec) H2O-restraint_1.inp 0.302410439733E-02 OK ( 0.28 sec) H2O-restraint_2.inp 0.549027732099E-02 OK ( 0.26 sec) ethene_colv3.inp 0.444220660597E-02 OK ( 1.39 sec) nh3_4x6_fixd.inp -0.614486476805E+00 OK ( 0.79 sec) water_3_g3x3_fxd.inp -0.151680542408E-03 OK ( 3.03 sec) test_pair.inp -0.138093943980071 OK ( 0.23 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 ( 2.14 sec) water_3_dist_inter.inp 0.313590831335E-02 OK ( 4.95 sec) water_3_dist_inter2.inp -0.150416431078E-03 OK ( 4.97 sec) water_3_dist_mix.inp 0.237036295788E-02 OK ( 5.01 sec) H2O-constr_1_ext.inp -0.215250233163E-04 OK ( 0.27 sec) H2O-restraint_1_ext.inp 0.302410439733E-02 OK ( 0.28 sec) nh3_4x6_ext.inp -0.448911308961E+00 OK ( 0.75 sec) nh3_r4x6_ext.inp -0.448319509376E+00 OK ( 0.72 sec) water_3_g3x3_ext.inp 0.385661810330E-02 OK ( 4.91 sec) water_3_rg3x3_ext.inp 0.113447756830E-02 OK ( 4.85 sec) H2OFe-5_75-3.inp -0.468442186412E+01 OK ( 3.32 sec) H2OFe-5_75-4.inp -0.463709905128E+01 OK ( 3.30 sec) H2OFe-5_75-5.inp -0.463709905128E+01 OK ( 3.37 sec) H2OFe-5_75-6.inp -0.484120270229E+01 OK ( 3.33 sec) H2OFe-5_75-7.inp -0.506501402353E+01 OK ( 3.33 sec) water_3_dist_2_restr.inp 0.705966204146E-03 OK ( 4.87 sec) interface.inp -0.582242994901E+00 OK ( 0.17 sec) interface-2.inp - OK ( 0.15 sec) mfi_geo.inp 0.1229559807 OK ( 1.61 sec) mfi_geo2.inp 0.0119785072 OK ( 2.86 sec) mfi_geo3.inp 0.0000039863 OK ( 3.87 sec) nh3_fixd_x.inp -0.551955955308E+00 OK ( 1.78 sec) nh3_fixd_xy.inp -0.558215902527E+00 OK ( 1.87 sec) nh3_fixd_y.inp -0.546765909699E+00 OK ( 1.81 sec) nh3_fixd_z.inp -0.558873806830E+00 OK ( 1.70 sec) argon_opt_cell.inp -0.1961397852 OK ( 21.03 sec) argon_opt_cell_ks.inp -0.1951755514 OK ( 16.80 sec) argon_opt_cell_md.inp 0.1617110873 OK ( 1.65 sec) Si_tersoff.inp -4.9278652447 OK ( 3.38 sec) nptf_ortho.inp -0.168009364820E+01 OK ( 1.44 sec) nptf_ortho_screen.inp -0.168087079778E+01 OK ( 1.48 sec) bonded-1.inp 0.163326996014E-02 OK ( 0.47 sec) bonded-2.inp -0.321706670827E+00 OK ( 0.50 sec) ch4legendre.inp 0.000337730329915 OK ( 0.01 sec) bonded-3.inp 0.168535489010E-02 OK ( 0.50 sec) <<< /workspace/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2020-12-05_12-33-03/tests/Fist/regtest-12 (51 of 189) done in 158.00 sec Starting regression tests in /workspace/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2020-12-05_12-33-03/tests/QS/regtest-ot-1 (64 of 189) >>> /workspace/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2020-12-05_12-33-03/tests/QS/regtest-cdft-diag He2-energy-diag.inp -4.892580810846676 OK ( 9.74 sec) He2-cdft-diag-1.inp -4.526329437291666 OK ( 12.64 sec) He2-cdft-diag-2.inp -4.526329530761019 OK ( 12.76 sec) He2-mixed-cdft-diag-1.inp 444.493157682015 OK ( 4.26 sec) He2-mixed-cdft-diag-2.inp 0.120864933551 OK ( 4.13 sec) He2-mixed-cdft-diag-3.inp 444.493471275993 OK ( 4.26 sec) He2-mixed-cdft-diag-5.inp 444.493471275993 OK ( 4.13 sec) He2-mixed-cdft-diag-6.inp 34.273313989933 OK ( 4.22 sec) He2-mixed-cdft-diag-7.inp 535.869873289156 OK ( 4.38 sec) He2-cdft-alphabeta-diag-1.inp -3.044689112349890 OK ( 11.45 sec) He2-cdft-alphabeta-diag-2.inp -3.044689417500153 OK ( 10.78 sec) He2-mixed-cdft-alphabeta-diag-1.inp 5.100790137544 OK ( 4.41 sec) He2-cdft-alphabeta-diag-md-1.inp -4.092821224520623 OK ( 87.89 sec) He2-cdft-alphabeta-diag-md-2.inp -4.332289335492764 OK ( 78.08 sec) He2-cdft-alphabeta-diag-md-3.inp -3.818257075422043 OK ( 107.78 sec) He2-cdft-alphabeta-diag-md-4.inp -4.044764550177567 OK ( 96.89 sec) He2-cdft-alphabeta-diag-3.inp -4.416814537401370 OK ( 52.67 sec) <<< /workspace/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2020-12-05_12-33-03/tests/QS/regtest-cdft-diag (10 of 189) done in 518.00 sec Starting regression tests in /workspace/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2020-12-05_12-33-03/tests/SE/regtest-2-2 (65 of 189) >>> /workspace/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2020-12-05_12-33-03/tests/Pimd/regtest-1 h2o_pint_fist_nose.inp 1.0721132870718056E-002 OK ( 0.24 sec) h2o_pint_fist_nose_restart.inp 1.0723685835629521E-002 OK ( 0.59 sec) h2o_pint_qs_nve.inp -17.137404051037080 OK ( 69.41 sec) h2o_pint_qs_nose.inp -17.129537082566589 OK ( 68.72 sec) h2o_pint_qs_nose_restart.inp -17.129536882619817 OK ( 68.65 sec) h2o_pint_exact_harm.inp 2.8542777100474888E-003 OK ( 0.33 sec) h2o_pint_rpmd.inp 1.1503487725277883E-002 OK ( 0.33 sec) h2o_pint_constraints_nose.inp 9.7527488124538198E-003 OK ( 0.39 sec) h2o_pint_constraints_exact.inp 2.8127812079331727E-003 OK ( 0.33 sec) he32_only.inp -2.1415575929544158E-005 OK ( 61.72 sec) he32_only_restart.inp -1.4377236656991888E-005 OK ( 59.04 sec) water-in-helium.inp 1.0717546824070656E-003 OK ( 60.92 sec) water-in-helium-restart.inp 1.0716120146125484E-003 OK ( 59.49 sec) water-in-helium-lastforce.inp 1.0708166830830854E-003 OK ( 57.58 sec) <<< /workspace/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2020-12-05_12-33-03/tests/Pimd/regtest-1 (19 of 189) done in 545.00 sec Starting regression tests in /workspace/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2020-12-05_12-33-03/tests/QS/regtest-gapw-1 (66 of 189) >>> /workspace/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2020-12-05_12-33-03/tests/QS/regtest-pao-1 H2_ref.inp -1.160920966916493 OK ( 5.62 sec) H2_pao_exp.inp -1.160920889695268 OK ( 26.00 sec) H2_pao_fock.inp -1.160920879101162 OK ( 23.57 sec) H2_pao_rotinv.inp -1.160920882476038 OK ( 12.84 sec) H2_pao_gth.inp -1.160920853932651 OK ( 17.98 sec) H2_pao_MD.inp -0.116085622093E+01 OK ( 20.92 sec) H2_pao_exp_checkgrad.inp - OK ( 4.83 sec) H2_pao_fock_checkgrad.inp - OK ( 6.68 sec) H2_pao_rotinv_checkgrad.inp - OK ( 5.30 sec) H2_pao_gth_checkgrad.inp - OK ( 10.12 sec) H2_pao_fock_checkforces.inp - OK ( 21.21 sec) H2_pao_rotinv_checkforces.inp - OK ( 20.32 sec) H2O_hybrid_ML.inp -17.187378917541835 OK ( 8.34 sec) <<< /workspace/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2020-12-05_12-33-03/tests/QS/regtest-pao-1 (56 of 189) done in 189.00 sec Starting regression tests in /workspace/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2020-12-05_12-33-03/tests/QS/regtest-pao-4 (67 of 189) >>> /workspace/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2020-12-05_12-33-03/tests/Fist/regtest-7-2 UO2-2x2x2-coord-scaled-2.inp -77.461096482420359 OK ( 0.67 sec) UO2-2x2x2-coord-scaled-3.inp -77.461096482420359 OK ( 0.68 sec) UO2-2x2x2-binary_restart-1.inp -77.451036391549238 OK ( 0.98 sec) UO2-2x2x2-binary_restart-2.inp -77.426819124310654 OK ( 0.98 sec) UO2-2x2x2-binary_restart-3.inp -77.401272663672458 OK ( 1.06 sec) UO2-2x2x2-binary_restart-4.inp -77.384190547742051 OK ( 1.12 sec) UO2-2x2x2-binary_restart-cs-1.inp -118.496049328333470 OK ( 1.38 sec) UO2-2x2x2-binary_restart-cs-2.inp -118.466826928839708 OK ( 1.37 sec) UO2-2x2x2-binary_restart-cs-3.inp -118.436664461699365 OK ( 1.40 sec) UO2-2x2x2-binary_restart-cs-4.inp -118.419916184934806 OK ( 1.42 sec) UO2-2x2x2-binary_restart-scaled-1.inp -77.451036422535893 OK ( 0.95 sec) UO2-2x2x2-binary_restart-scaled-2.inp -77.426818554410247 OK ( 0.99 sec) UO2-2x2x2-binary_restart-scaled-3.inp -77.401271299843870 OK ( 1.06 sec) UO2-2x2x2-binary_restart-scaled-4.inp -77.384189078997892 OK ( 1.05 sec) UO2-2x2x2-binary_restart-cs-scaled-1.inp -118.496049653055621 OK ( 1.36 sec) UO2-2x2x2-binary_restart-cs-scaled-2.inp -118.466826735735395 OK ( 1.32 sec) UO2-2x2x2-binary_restart-cs-scaled-3.inp -118.436663515106147 OK ( 1.39 sec) UO2-2x2x2-binary_restart-cs-scaled-4.inp -118.419914424522744 OK ( 1.40 sec) UO2-switch2binary_restart-1.inp -77.426302152735076 OK ( 1.18 sec) UO2-switch2binary_restart-2.inp -77.379440574248093 OK ( 1.24 sec) UO2-switch2binary_restart-3.inp -77.372160495540015 OK ( 1.23 sec) UO2-2x2x2-binary_restart-cs-5.inp -118.421184095763579 OK ( 1.59 sec) UO2-2x2x2-binary_restart-cs-6.inp -118.437600911559485 OK ( 1.38 sec) UO2-2x2x2-binary_restart-cs-7.inp -118.436969662520795 OK ( 1.82 sec) UO2-2x2x2-binary_restart-cs-8.inp -118.440297889293419 OK ( 1.92 sec) UO2-2x2x2-non-harm-cs.inp -118.471207246617155 OK ( 3.26 sec) UO2-2x2x2-genpot_units.inp -77.461096432231230 OK ( 1.66 sec) UO2-2x2x2-binary_restart-npt-nve-1.inp -77.447361627232695 OK ( 0.99 sec) UO2-2x2x2-binary_restart-npt-nve-2.inp -77.423550550309741 OK ( 1.23 sec) UO2-2x2x2-binary_restart-npt-nve-cs-1.inp -118.496676418722558 OK ( 1.36 sec) UO2-2x2x2-binary_restart-npt-nve-cs-2.inp -118.468200950219511 OK ( 1.66 sec) UO2-2x2x2-binary_restart-nve-npt-1.inp -77.451043466455232 OK ( 0.98 sec) UO2-2x2x2-binary_restart-nve-npt-2.inp -77.422933585101347 OK ( 1.31 sec) UO2-2x2x2-binary_restart-nve-npt-cs-1.inp -118.508379553618170 OK ( 1.31 sec) UO2-2x2x2-binary_restart-nve-npt-cs-2.inp -118.506726020460349 OK ( 1.73 sec) UO2-2x2x2-cascade-1.inp -77.223324647986914 OK ( 5.84 sec) UO2-2x2x2-nocs2cs-nve-1.inp -77.451043466455232 OK ( 0.95 sec) UO2-2x2x2-nocs2cs-nve-2.inp -118.461799043115150 OK ( 1.25 sec) UO2-2x2x2-nocs2cs-nve-3.inp -77.400354384089724 OK ( 0.94 sec) UO2-2x2x2-nocs2cs-nvt-1.inp -77.451036391549238 OK ( 0.96 sec) UO2-2x2x2-nocs2cs-nvt-2.inp -118.463066793266449 OK ( 1.36 sec) UO2-2x2x2-nocs2cs-nvt-3.inp -77.402157165972994 OK ( 0.97 sec) UO2-2x2x2-nocs2cs-npt-1.inp -77.447361627232695 OK ( 1.00 sec) UO2-2x2x2-nocs2cs-npt-2.inp -118.468476040377283 OK ( 1.36 sec) UO2-2x2x2-nocs2cs-npt-3.inp -77.400614122543743 OK ( 1.01 sec) UO2-2x2x2-nocs2cs-nvt2nve-1.inp -77.451036391549238 OK ( 1.01 sec) UO2-2x2x2-nocs2cs-nvt2nve-2.inp -118.463067373915095 OK ( 1.28 sec) UO2-2x2x2-nocs2cs-nvt2nve-3.inp -77.402162598499274 OK ( 1.03 sec) UO2-2x2x2-geo_opt-bfgs.inp -77.448416774070438 OK ( 1.58 sec) UO2-2x2x2-geo_opt-cg.inp -77.448416774067383 OK ( 0.87 sec) UO2-2x2x2-geo_opt-lbfgs.inp -77.448416774070907 OK ( 0.90 sec) UO2-2x2x2-cs-geo_opt-bfgs.inp -118.530158827844588 OK ( 4.34 sec) UO2-2x2x2-cs-geo_opt-cg.inp -118.530158827851466 OK ( 0.63 sec) UO2-2x2x2-cs-geo_opt-lbfgs.inp -118.530158827855075 OK ( 0.68 sec) UO2-4x4x4-fixd.inp -619.588154772225380 OK ( 2.11 sec) UO2-4x4x4-cs-fixd.inp 0.008410 OK ( 3.12 sec) UO2-4x4x4-cs-fixd-restart.inp 0.017655 OK ( 3.13 sec) UO2-4x4x4-cs-fixd-nvt.inp 0.041076 OK ( 4.09 sec) UO2-4x4x4-cs-fixd-npt.inp 0.045987 OK ( 2.45 sec) <<< /workspace/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2020-12-05_12-33-03/tests/Fist/regtest-7-2 (60 of 189) done in 113.00 sec Starting regression tests in /workspace/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2020-12-05_12-33-03/tests/QS/regtest-kind (68 of 189) >>> /workspace/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2020-12-05_12-33-03/tests/QMMM/SE/regtest water_3.inp -0.127773471727E+02 OK ( 0.78 sec) mol.inp -0.713831957463E+02 OK ( 43.76 sec) h2_dbg_0.inp -0.752127006152E-02 OK ( 0.45 sec) h2_dbg_1.inp 0.744910443617E-01 OK ( 0.44 sec) h2_dbg_-2_2.inp -316.51427641772011 OK ( 0.06 sec) h2_dbg_-2.inp -14.74473538369448 OK ( 0.08 sec) water_3_fdbg.inp -348.94150458005089 OK ( 1.99 sec) water_3_fdbg_inv.inp -352.12828908277044 OK ( 2.16 sec) water_3_full.inp -12.8190719912 OK ( 1.21 sec) water_3_full_num.inp -12.8190719693 OK ( 1.21 sec) water_3_NOwalls.inp -0.127907027267E+02 OK ( 6.12 sec) water_3_walls.inp -0.127764135533E+02 OK ( 6.05 sec) water_3_walls_q.inp -0.127866977452E+02 OK ( 6.12 sec) zwitt.inp -0.336338875788E+02 OK ( 5.86 sec) mol_CSVR_gen1.inp -0.376904929147E+02 OK ( 16.05 sec) mol_CSVR_gen2.inp -0.376750907406E+02 OK ( 15.89 sec) mol_CSVR_gen3.inp -0.377007451987E+02 OK ( 15.97 sec) mol_sph_cut.inp -0.707096968263E+02 OK ( 20.31 sec) <<< /workspace/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2020-12-05_12-33-03/tests/QMMM/SE/regtest (59 of 189) done in 152.00 sec Starting regression tests in /workspace/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2020-12-05_12-33-03/tests/QS/regtest-polar (69 of 189) >>> /workspace/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2020-12-05_12-33-03/tests/SE/regtest-2-2 Pt-cis-2xpet3Cl2.inp -3116.62376488246446 OK ( 5.62 sec) ZrF2-PM6.inp -986.05934590949653 OK ( 0.82 sec) Hg_cat.inp -17.60873200000000 OK ( 0.13 sec) Hg_dicat.inp 679.86329923655944 OK ( 0.04 sec) Hg_dicat2.inp 679.86329923655944 OK ( 0.04 sec) Hg_dicat3.inp 679.86329923655944 OK ( 0.03 sec) Fe2.inp -841.18110698087833 OK ( 0.20 sec) FeC.inp -545.05816363206441 OK ( 0.16 sec) FeH_1cat.inp -427.83088810217504 OK ( 0.19 sec) FeH_7cat.inp -144.32569270051394 OK ( 0.14 sec) FeH_8cat.inp -46.77363824958218 OK ( 0.17 sec) FeH_9cat.inp 11798.83943644446481 OK ( 0.04 sec) Pt-cis-2xpet3Cl2-si.inp -3116.33141968348764 OK ( 5.30 sec) Pt-cis-2xpet3Cl2-si-noc.inp -3116.62376488246446 OK ( 5.67 sec) CH3Cl2.inp -675.24590158166939 OK ( 1.66 sec) c2h5cl.inp -567.95662868872841 OK ( 14.95 sec) sio2.inp -655.26147156431978 OK ( 4.76 sec) stp1.inp -1789.84713338782490 OK ( 0.24 sec) stp2.inp -1866.80999960500321 OK ( 0.33 sec) stp3.inp -1830.57737362865646 OK ( 0.31 sec) stp4.inp -1855.59205973407438 OK ( 0.28 sec) stp6.inp -1789.84713338782490 OK ( 0.24 sec) scan_zn_1w_cp2k.inp -282.31129947389400 OK ( 2.80 sec) zn_1w_debug.inp -329.29454943708828 OK ( 13.81 sec) H2O-32.inp -10178.11028409501159 OK ( 15.32 sec) O2-UKS-MNDO-relax_multip.inp -641.59778113983714 OK ( 0.31 sec) 2h2o_disp1.inp -649.05174548613786 OK ( 0.21 sec) 2h2o_disp2.inp -649.05174548613786 OK ( 0.21 sec) 2h2o_disp3.inp -649.14047694571434 OK ( 0.47 sec) <<< /workspace/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2020-12-05_12-33-03/tests/SE/regtest-2-2 (65 of 189) done in 85.00 sec Starting regression tests in /workspace/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2020-12-05_12-33-03/tests/Fist/regtest-5 (70 of 189) >>> /workspace/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2020-12-05_12-33-03/tests/QS/regtest-ls-rtp H2O-ls-emd.inp -17.08906866055957 OK ( 17.23 sec) H2O-ls-emd-ewindow.inp 0.05293807927567 OK ( 11.99 sec) H2O-ls-emd-ngs.inp -17.02550719537808 OK ( 6.86 sec) H2O-ls-rtp-bch.inp -17.08907706662018 OK ( 7.39 sec) H2O-ls-rtp.inp -17.08907732641315 OK ( 11.08 sec) H2O-ls-rtp-scf-restart.inp -17.08907732641315 OK ( 3.11 sec) H2O-ls-emd-scf-restart.inp -17.08906866055957 OK ( 4.74 sec) H2O-ls-emd-mcweeny.inp -17.08906866055957 OK ( 14.19 sec) H2O-ls-emd-mcweeny-rt-restart.inp -17.08905987336580 OK ( 5.22 sec) emd-KG.inp -18.11820168769541 OK ( 11.17 sec) H2plus-ls-rtp.inp -0.52809706445685 OK ( 6.88 sec) H2plus-ls-rtp2.inp -0.53624161700166 OK ( 7.23 sec) H2O-ls-emd-mixing.inp -17.08894042536808 OK ( 28.44 sec) Ar_mixed_aa_planar-rtp-osc-field.inp -21.07372556816874 OK ( 312.24 sec) <<< /workspace/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2020-12-05_12-33-03/tests/QS/regtest-ls-rtp (44 of 189) done in 454.00 sec Starting regression tests in /workspace/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2020-12-05_12-33-03/tests/QS/regtest-nmr-1 (71 of 189) >>> /workspace/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2020-12-05_12-33-03/tests/QS/regtest-ot C2H4-init.inp -12.67942273926146 OK ( 2.61 sec) C2H4.inp -13.40449179131765 OK ( 12.91 sec) He2_ddapc_constraint.inp -5.12409717641031 OK ( 12.12 sec) He2_ddapc_constraint-2.inp -45.93917052722168 OK ( 12.09 sec) He2_ddapc_constraint-3.inp -6.83736408081262 OK ( 17.51 sec) He2_none.inp -5.14307655580263 OK ( 5.89 sec) He2_none_full_all.inp -5.14633419449001 OK ( 13.41 sec) He2_none_full_single.inp -5.14635296460518 OK ( 13.00 sec) He2_none_full_inverse.inp -5.14635321505192 OK ( 12.78 sec) He2_lumos.inp - OK ( 18.65 sec) H2O-geo-ot-evals.inp -16.79779859561346 OK ( 5.80 sec) H2O-geo-ot-mols.inp -33.56384349082461 OK ( 12.15 sec) H2O-geo-ot-pdos.inp -17.11010057083352 OK ( 22.09 sec) H2O-geo-pdos.inp -17.11090886162143 OK ( 22.28 sec) H2O-geo-pdos_comp.inp -17.11090886166296 OK ( 25.62 sec) H2O-geo-ot-pdos-lumo-comp.inp -17.11010057083342 OK ( 25.14 sec) H2O-geo-pdos_comp_list.inp -17.11090886166296 OK ( 25.21 sec) H2O-geo-ot-lumo-all.inp -17.08951226957493 OK ( 15.95 sec) sic_ddapc_rt.inp -13.49756236388793 OK ( 7.90 sec) He2_ddapc_constraint-4.inp -5.11306984458346 OK ( 11.88 sec) H2-BECKE-MD.inp -1.22343353229860 OK ( 101.90 sec) H2-diffBECKE-ET_coupling.inp -1.242579463115973 OK ( 47.26 sec) sic_energy.inp -16.68885651353139 OK ( 3.20 sec) C2H4-elf.inp -13.40989428421631 OK ( 9.89 sec) He_a_xyz.inp -2.79892971636483 OK ( 0.63 sec) He_a_xz.inp -2.79892418663801 OK ( 0.60 sec) He_a_yz.inp -2.79892418663801 OK ( 0.60 sec) He_a_xy.inp -2.79892418663802 OK ( 0.62 sec) He_a_x.inp -2.79892988624923 OK ( 0.63 sec) He_a_y.inp -2.79892988624923 OK ( 0.64 sec) He_a_z.inp -2.79892988624923 OK ( 0.63 sec) H2O-geo-dos-1.inp -17.11090886164510 OK ( 21.70 sec) H2O-geo-dos-2.inp -17.11090886164510 OK ( 21.72 sec) <<< /workspace/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2020-12-05_12-33-03/tests/QS/regtest-ot (40 of 189) done in 518.00 sec Starting regression tests in /workspace/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2020-12-05_12-33-03/tests/QS/regtest-ot-2 (72 of 189) >>> /workspace/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2020-12-05_12-33-03/tests/QS/regtest-debug-1 h2o_dipole.inp 0.908927636671E+00 OK ( 53.06 sec) h2o_polar.inp 0.164538039002E+02 OK ( 70.76 sec) h2o_pdip.inp 0.961018561811E+00 OK ( 37.93 sec) h2o_periodic.inp 0.139741440658E+02 OK ( 47.96 sec) h2o_gga.inp 0.163373158129E+02 OK ( 192.78 sec) h2o_gapw.inp 0.163123128994E+02 OK ( 227.23 sec) <<< /workspace/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2020-12-05_12-33-03/tests/QS/regtest-debug-1 (9 of 189) done in 633.00 sec Starting regression tests in /workspace/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2020-12-05_12-33-03/tests/QS/regtest-almo-1 (73 of 189) >>> /workspace/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2020-12-05_12-33-03/tests/QS/regtest-xc 1He_PBE.inp -2.892132544940 OK ( 0.02 sec) 1He_PBEsol.inp -2.857059742372 OK ( 0.03 sec) 1He_PBE0.inp -2.894541926125 OK ( 0.03 sec) 1He_PBEsol0.inp -2.870771313275 OK ( 0.03 sec) 3He_PBE.inp -1.898978064584 OK ( 0.03 sec) 3He_PBEsol.inp -1.865368393941 OK ( 0.03 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 ( 0.03 sec) 1Ne_PBEsol.inp -128.492082107564 OK ( 0.03 sec) 1Ne_PBE0.inp -128.836041444428 OK ( 0.04 sec) 1Ne_PBEsol0.inp -128.596981446281 OK ( 0.03 sec) 1H2_PBE.inp -1.15888443195051 OK ( 81.11 sec) 3H2_PBE.inp -0.79527067237614 OK ( 135.65 sec) 1H2_PBEsol.inp -1.14060061541948 OK ( 81.03 sec) 3H2_PBEsol.inp -0.77570074529871 OK ( 139.26 sec) <<< /workspace/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2020-12-05_12-33-03/tests/QS/regtest-xc (46 of 189) done in 445.00 sec Starting regression tests in /workspace/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2020-12-05_12-33-03/tests/Fist/regtest-1-4 (74 of 189) >>> /workspace/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2020-12-05_12-33-03/tests/QS/regtest-nmr-uks-1 O2-UKS-NMR-1.inp 0.681317E+03 OK ( 18.11 sec) O2-UKS-NMR-2.inp 0.681804E+03 OK ( 18.20 sec) O2-UKS-NMR-3.inp 0.681173E+03 OK ( 18.27 sec) O2-UKS-NMR-4.inp 0.714205E+03 OK ( 12.68 sec) O2-UKS-NMR-5.inp 0.681804E+03 OK ( 18.48 sec) O2-UKS-NMR-6.inp 0.681804E+03 OK ( 18.51 sec) O2-UKS-NMR-7.inp 0.681071E+03 OK ( 18.26 sec) O2-UKS-NMR-8.inp 0.681804E+03 OK ( 18.59 sec) O2-UKS-NMR-9.inp 0.681173E+03 OK ( 18.16 sec) O2-UKS-NMR-10.inp 0.681071E+03 OK ( 18.14 sec) O2-UKS-NMR-11.inp 0.681804E+03 OK ( 18.49 sec) O2-UKS-NMR-12.inp 0.679905E+03 OK ( 18.46 sec) <<< /workspace/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2020-12-05_12-33-03/tests/QS/regtest-nmr-uks-1 (61 of 189) done in 219.00 sec Starting regression tests in /workspace/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2020-12-05_12-33-03/tests/SE/regtest-3-4 (75 of 189) >>> /workspace/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2020-12-05_12-33-03/tests/QS/regtest-rel h2o-1.inp -75.93975427734439 OK ( 30.52 sec) h2o-2.inp -75.93978939364688 OK ( 30.99 sec) h2o-3.inp -75.94409355474724 OK ( 114.04 sec) h2o-4.inp -75.95928403931488 OK ( 119.52 sec) h2o-5.inp -75.51398967172179 OK ( 102.23 sec) Hg_rel.inp -19596.66535597291295 OK ( 280.75 sec) <<< /workspace/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2020-12-05_12-33-03/tests/QS/regtest-rel (31 of 189) done in 681.00 sec Starting regression tests in /workspace/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2020-12-05_12-33-03/tests/QS/regtest-sccs-2 (76 of 189) >>> /workspace/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2020-12-05_12-33-03/tests/QS/regtest-nmr-6 ch4-gapw-1.inp 0.332896E+03 OK ( 7.64 sec) ch4-gapw-2.inp 0.333015E+03 OK ( 5.83 sec) ch4-gapw-3.inp 0.333051E+03 OK ( 7.17 sec) ch4-gapw-4.inp 0.333493E+03 OK ( 7.06 sec) ch4-gapw-5.inp 0.290901E+03 OK ( 8.22 sec) no-gapw-1.inp 0.239535E+04 OK ( 12.79 sec) no-gapw-2.inp 0.134947E+05 OK ( 9.61 sec) no-gapw-3.inp 0.135134E+05 OK ( 10.36 sec) no-gapw-4.inp 0.329466E+03 OK ( 12.46 sec) no-gapw-5.inp 0.163574E+05 OK ( 6.22 sec) ch4-gapw-1-distributed.inp 0.332896E+03 OK ( 7.24 sec) ch4-gapw-1-replicated.inp 0.332896E+03 OK ( 7.28 sec) no-gapw-1-distributed.inp 0.239542E+04 OK ( 13.78 sec) no-gapw-1-replicated.inp 0.239542E+04 OK ( 13.53 sec) w2_qmmm-1.inp 0.229358E+03 OK ( 6.33 sec) w2_qmmm-2.inp 0.230058E+03 OK ( 5.97 sec) w2_qmmm-3.inp 0.230140E+03 OK ( 5.38 sec) ch4-gapw-gpw-1.inp 0.163314E+03 OK ( 4.30 sec) no-gapw-gpw-1.inp 0.162122E+04 OK ( 4.49 sec) h2-gapw-1.inp 0.236339E+02 OK ( 1.36 sec) ch3m-gapw-1.inp 0.424976E+03 OK ( 18.78 sec) ch3p-gapw-1.inp 0.692084E+03 OK ( 18.48 sec) <<< /workspace/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2020-12-05_12-33-03/tests/QS/regtest-nmr-6 (63 of 189) done in 203.00 sec Starting regression tests in /workspace/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2020-12-05_12-33-03/tests/QS/regtest-dm-ls-scf-3 (77 of 189) >>> /workspace/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2020-12-05_12-33-03/tests/QMMM/QS/regtest-1 Ar-qmmm.inp -5.23877205314863 OK ( 1.12 sec) H2O-qmmm-gauss-1.inp -16.70851092184274 OK ( 24.31 sec) H2O-qmmm-gauss-2.inp -16.86188849951846 OK ( 3.32 sec) H2O-qmmm-gauss-3.inp -16.83342020737278 OK ( 4.18 sec) H2O-qmmm-gauss-4.inp -16.8201504947 OK ( 8.96 sec) H2O-qmmm-gauss-5.inp -16.86188849951846 OK ( 3.31 sec) H2O-qmmm-gauss-6.inp -16.78375982393609 OK ( 3.31 sec) H2O-qmmm-gauss-7.inp -16.89896479548684 OK ( 3.17 sec) H2O-qmmm-gauss-8.inp -16.87501328403015 OK ( 3.21 sec) H2O-qmmm-gauss-9.inp -16.69361998788434 OK ( 2.67 sec) H2O-qmmm-gauss-10.inp -16.76034008277713 OK ( 2.36 sec) H2O-qmmm-gauss-11.inp -16.5977721447 OK ( 5.04 sec) H2O-qmmm-gauss-12.inp -16.85836829399473 OK ( 3.33 sec) H2O-qmmm-gauss-13.inp -16.67363982385215 OK ( 7.81 sec) H2O-qmmm-none-1.inp -16.8984814276 OK ( 5.96 sec) H2O-qmmm-gauss-14.inp -17.1808434448 OK ( 17.04 sec) H2O-qmmm-gauss-15.inp -17.1591059586 OK ( 3.46 sec) H2O-qmmm-gauss-16.inp -17.1808130385 OK ( 7.09 sec) H2O-qmmm-gauss-17.inp -17.1808263887 OK ( 7.28 sec) H2O-qmmm-gauss-18.inp -17.4328106396 OK ( 11.73 sec) H2O-qmmm-gauss-19.inp -17.4328106396 OK ( 11.80 sec) H2O-qmmm-none-force-mixing-1.inp -33.47241414136429 OK ( 104.60 sec) H2O-qmmm-gauss-force-mixing-1.inp -50.19552620357938 OK ( 152.86 sec) <<< /workspace/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2020-12-05_12-33-03/tests/QMMM/QS/regtest-1 (49 of 189) done in 407.00 sec Starting regression tests in /workspace/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2020-12-05_12-33-03/tests/QS/regtest-hole-funct (78 of 189) >>> /workspace/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2020-12-05_12-33-03/tests/QS/regtest-ps-implicit-2-2 H2O_mixed_periodic_aa_planar.inp -17.23324626887047 OK ( 192.44 sec) H2O_mixed_periodic_planar.inp -17.23057683721701 OK ( 199.33 sec) H2O_spatial_rho_dep_dielec.inp -17.22446450192009 OK ( 110.02 sec) <<< /workspace/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2020-12-05_12-33-03/tests/QS/regtest-ps-implicit-2-2 (48 of 189) done in 504.00 sec Starting regression tests in /workspace/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2020-12-05_12-33-03/tests/MC/regtest (79 of 189) >>> /workspace/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2020-12-05_12-33-03/tests/QS/regtest-ps-implicit-2-1 H2O_periodic.inp -17.23756105672481 OK ( 237.59 sec) H2plus2_implicit_md.inp -0.480570779548553 OK ( 157.65 sec) Hplus_dbl_cstr_md.inp -0.240556884153678 OK ( 84.05 sec) H2O_dbl_cstr_otcg.inp -17.21985837788871 OK ( 92.61 sec) <<< /workspace/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2020-12-05_12-33-03/tests/QS/regtest-ps-implicit-2-1 (41 of 189) done in 575.00 sec Starting regression tests in /workspace/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2020-12-05_12-33-03/tests/SE/regtest-3-2 (80 of 189) >>> /workspace/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2020-12-05_12-33-03/tests/QS/regtest-plus_u H2O-rks-diag.inp 0.00810388142586 OK ( 12.90 sec) H2O-rks-otcg.inp 0.00810424621499 OK ( 14.68 sec) H2O-uks-diag.inp 0.00708260976912 OK ( 13.79 sec) H2O-uks-otcg.inp 0.00708256745396 OK ( 19.48 sec) H2O-rks-diag-mulliken.inp 0.04016461164772 OK ( 12.98 sec) H2O-rks-otcg-mulliken.inp 0.04016161479511 OK ( 16.50 sec) H2O-uks-diag-mulliken.inp 0.04340477282839 OK ( 14.51 sec) H2O-uks-otcg-mulliken.inp 0.04340807277408 OK ( 17.52 sec) H2O-rks-diag-lowdin.inp 0.03063888608614 OK ( 4.94 sec) H2O-rks-otcg-lowdin.inp 0.03063889566775 OK ( 0.87 sec) H2O-uks-diag-lowdin.inp 0.03279091877857 OK ( 7.35 sec) H2O-uks-otcg-lowdin.inp 0.03279099851053 OK ( 7.27 sec) H2O-rks-u_ramping.inp 0.04016157903814 OK ( 34.40 sec) H2O-uks-u_ramping.inp 0.04016672562641 OK ( 58.01 sec) H2O-rks-u_ramping_reset.inp 0.04016030367085 OK ( 45.79 sec) H2O-uks-u_ramping_reset.inp 0.04016518519490 OK ( 78.39 sec) <<< /workspace/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2020-12-05_12-33-03/tests/QS/regtest-plus_u (53 of 189) done in 366.00 sec Starting regression tests in /workspace/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2020-12-05_12-33-03/tests/QS/regtest-bs (81 of 189) >>> /workspace/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2020-12-05_12-33-03/tests/QS/regtest-pod hellium-pbe-3A.inp -5.07324596212946 OK ( 83.11 sec) hellium-pbe-4A.inp -4.96152027219926 OK ( 165.09 sec) hellium-pbe-5A.inp -4.96149931118207 OK ( 130.64 sec) ethylene-pbe-4A.inp -26.56120428945649 OK ( 101.88 sec) furane-pbe-4A.inp -80.83277823390672 OK ( 279.24 sec) <<< /workspace/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2020-12-05_12-33-03/tests/QS/regtest-pod (8 of 189) done in 763.00 sec Starting regression tests in /workspace/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2020-12-05_12-33-03/tests/QS/regtest-dft-filtermat (82 of 189) >>> /workspace/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2020-12-05_12-33-03/tests/QS/regtest-sccs-2 H2O_sccs_otdiis_cd5.inp -17.22654049703094 OK ( 80.23 sec) <<< /workspace/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2020-12-05_12-33-03/tests/QS/regtest-sccs-2 (76 of 189) done in 82.00 sec Starting regression tests in /workspace/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2020-12-05_12-33-03/tests/QS/regtest-nmr-4 (83 of 189) >>> /workspace/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2020-12-05_12-33-03/tests/Fist/regtest-5 JAC.inp -0.123353543684E+03 OK ( 43.13 sec) JAC_us.inp -0.123302841454E+03 OK ( 43.34 sec) JAC_gen.inp -0.125331681881E+03 OK ( 44.43 sec) arginine.inp 0.109450724370E+00 OK ( 0.60 sec) arginine0.inp 0.115267385339E+00 OK ( 0.44 sec) arginine_crossC.inp 0.115267385339E+00 OK ( 0.44 sec) water_reord.inp 0.183700943310E-02 OK ( 4.94 sec) phenobenz.inp 0.218738848255E+00 OK ( 0.66 sec) liquid.inp -0.857747949868E+02 OK ( 3.35 sec) wat125.inp -0.201482786158E+01 OK ( 1.32 sec) wat125_Tanneal.inp 125.766658 OK ( 1.26 sec) wat125_Tanneal_restart.inp 443.013117 OK ( 1.25 sec) argon_GENPOT.inp -0.211229954170E+00 OK ( 1.17 sec) H2O-1-GENPOT.inp -0.170754712778E-03 OK ( 0.13 sec) H2O-1-GENPOT-2.inp -0.170754712778E-03 OK ( 0.13 sec) argon_GENPOT_fcc-ql.inp 0.737253314905E+00 OK ( 0.54 sec) H2OFe-5_75.inp -0.464085736111E+01 OK ( 3.03 sec) acn-2.inp - OK ( 1.19 sec) H2OFe-5_75-2.inp - OK ( 1.44 sec) I3.inp 0.130398739829E+02 OK ( 0.35 sec) water_tip4p.inp -0.111390529409E-01 OK ( 1.61 sec) <<< /workspace/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2020-12-05_12-33-03/tests/Fist/regtest-5 (70 of 189) done in 163.00 sec Starting regression tests in /workspace/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2020-12-05_12-33-03/tests/QS/regtest-gpw-7 (84 of 189) >>> /workspace/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2020-12-05_12-33-03/tests/QS/regtest-rtp-3 wfn_mix_0.inp -17.19408422718474 OK ( 20.42 sec) wfn_mix_1.inp -16.04727317021758 OK ( 4.95 sec) wfn_mix_2.inp -17.19408422718476 OK ( 38.84 sec) wfn_mix_loc-0.inp -17.18852591875700 OK ( 20.87 sec) wfn_mix_loc-1.inp -16.86459883778900 OK ( 22.38 sec) wfn_mix_loc_mark-0.inp -17.18852591875700 OK ( 21.11 sec) wfn_mix_loc_mark-1.inp -16.75084004876663 OK ( 15.13 sec) H2O_excit_emd.inp -0.166780672968E+02 OK ( 38.24 sec) H2O-delta-01.inp -16.81088193411482 OK ( 130.08 sec) H2O-delta-02.inp -17.17819891050897 OK ( 62.08 sec) H2O-delta-03.inp -16.81088185881682 OK ( 125.41 sec) H2O-delta-04.inp -17.17819854564583 OK ( 61.22 sec) H2O_rtp_dbcsr_gemm.inp -0.171661642587E+02 OK ( 37.28 sec) H2O_added_mos_emd.inp -17.16616425765393 OK ( 33.01 sec) <<< /workspace/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2020-12-05_12-33-03/tests/QS/regtest-rtp-3 (42 of 189) done in 637.00 sec Starting regression tests in /workspace/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2020-12-05_12-33-03/tests/Fist/regtest-pol (85 of 189) >>> /workspace/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2020-12-05_12-33-03/tests/QS/regtest-pao-4 H2_dist_0.7_pao.inp -1.162990066005919 OK ( 18.69 sec) H2_dist_0.9_pao.inp -1.153696829899793 OK ( 20.45 sec) H2_dist_1.2_pao.inp -1.105593015895769 OK ( 16.86 sec) H2_dist_0.9_GP.inp -1.153605590904973 OK ( 3.39 sec) H2_dist_0.9_NN.inp -1.153602373735607 OK ( 8.14 sec) H2_dist_0.9_LAZY.inp -1.153510619360500 OK ( 3.36 sec) H2_GP_pot_checkforces.inp - OK ( 27.18 sec) H2_GP_overlap_checkforces.inp - OK ( 25.01 sec) H2_GP_r12_checkforces.inp - OK ( 28.25 sec) H2_LAZY_checkforces.inp - OK ( 28.16 sec) H2_NN_r12_checkforces.inp - OK ( 29.60 sec) <<< /workspace/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2020-12-05_12-33-03/tests/QS/regtest-pao-4 (67 of 189) done in 214.00 sec Starting regression tests in /workspace/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2020-12-05_12-33-03/tests/Fist/regtest-6 (86 of 189) >>> /workspace/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2020-12-05_12-33-03/tests/QS/regtest-slab hbn3_1h2o_ff.inp 7.74956799 OK ( 154.66 sec) hbn3_1h2o_ff_pyz.inp 29.86872919 OK ( 156.31 sec) hbn3_1h2o_dipcor_ff.inp 13.98684707 OK ( 160.35 sec) hbn3_1h2o_dipcor_ff_pyz.inp 31.32520255 OK ( 161.94 sec) hbn3_1h2o_ff_pyz_2dps.inp 30.03289242 OK ( 146.54 sec) <<< /workspace/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2020-12-05_12-33-03/tests/QS/regtest-slab (34 of 189) done in 783.00 sec Starting regression tests in /workspace/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2020-12-05_12-33-03/tests/SE/regtest-2-1 (87 of 189) >>> /workspace/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2020-12-05_12-33-03/tests/QS/regtest-lvlshift c2h2-gpw-inverse.inp -12.47387109223785 OK ( 55.66 sec) c2h2-gpw-inverse.inp 0.261219 OK ( 55.38 sec) c2h2-gpw-off.inp -12.47387109223785 OK ( 55.20 sec) c2h2-gpw-off.inp 0.261219 OK ( 55.08 sec) c2h2-gpw-reduce.inp -12.47387109223786 OK ( 54.62 sec) c2h2-gpw-reduce.inp 0.261219 OK ( 54.88 sec) c2h2-gpw-restore.inp -12.47387109223785 OK ( 54.56 sec) c2h2-gpw-restore.inp 0.261219 OK ( 54.67 sec) <<< /workspace/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2020-12-05_12-33-03/tests/QS/regtest-lvlshift (52 of 189) done in 444.00 sec Starting regression tests in /workspace/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2020-12-05_12-33-03/tests/SE/regtest (88 of 189) >>> /workspace/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2020-12-05_12-33-03/tests/QS/regtest-gpw-4 H2O-5.inp -17.14546535886802 OK ( 5.14 sec) H2O-6.inp -17.14603641519601 OK ( 1.85 sec) H2-geo-1.inp -0.58531808518477 OK ( 5.32 sec) H2-geo-2.inp -1.12365243716354 OK ( 18.54 sec) H2-geo-3.inp -1.12364549811055 OK ( 15.03 sec) H2-geo-4.inp -1.09108573600830 OK ( 44.32 sec) H2-geo-5.inp -1.15154865139810 OK ( 96.34 sec) Cu.inp -64.51883502594866 OK ( 10.22 sec) H2O-debug-1.inp -8.12084591824403 OK ( 17.80 sec) H2O-debug-2.inp -16.00183627257294 OK ( 6.62 sec) H2O-debug-3.inp -15.74262975093200 OK ( 3.63 sec) H2O-debug-4.inp -15.74262975093200 OK ( 3.78 sec) H2O-debug-5.inp -0.535129866071E+00 OK ( 29.65 sec) H2O-debug-6.inp -0.535125994126E+00 OK ( 57.67 sec) H2O-debug-7.inp -34.01122049555211 OK ( 47.67 sec) C2H4-meta.inp -14.34735860769572 OK ( 5.18 sec) test-pdb.inp -115.77996962551708 OK ( 22.33 sec) H2O+SC.inp - OK ( 9.26 sec) spin_restraint.inp -4.63868802467532 OK ( 10.02 sec) H2O-meta_g.inp -17.16168353866060 OK ( 29.46 sec) H2O-meta_hydro.inp -77.65379785769042 OK ( 35.31 sec) H2O-7.inp -17.14737299451026 OK ( 7.92 sec) H2O_wavelet_free.inp -16.59417144640766 OK ( 7.51 sec) H2O_wavelet_free2.inp -16.58217277110832 OK ( 7.41 sec) H2O_wavelet_XZ.inp -16.58705134722992 OK ( 5.97 sec) NO2-EFG-1.inp 0.2895206349740977E+00 OK ( 5.21 sec) H2O-8.inp -16.99998002341153 OK ( 4.14 sec) H2O-9.inp -17.16151288984322 OK ( 28.08 sec) H.inp -0.40345508311902 OK ( 6.01 sec) basis_none_1.inp -17.10569678759854 OK ( 51.36 sec) basis_none_2.inp -17.11076726695839 OK ( 37.27 sec) cell-1.inp -21.0495583581 OK ( 3.44 sec) cell-2.inp -21.0496558677 OK ( 3.12 sec) He3_multi_ddapc.inp -7.33496693734753 OK ( 5.39 sec) N.inp -9.66927782045864 OK ( 3.62 sec) N_notfixedMM.inp -9.66080047890016 OK ( 3.48 sec) h2o-otdiag.inp -17.09951347030606 OK ( 4.30 sec) h2o-diag.inp -16.10105776251673 OK ( 1.95 sec) h2o-diag-sub.inp -17.10796281427757 OK ( 5.11 sec) h2o-otdiag-lsd.inp -12.43939517338359 OK ( 4.86 sec) H2O-extpot.inp -17.140002715568421 OK ( 19.49 sec) H-extpot.inp 0.367583149161672 OK ( 4.85 sec) H2O-analytic_vee.inp -17.165089831920834 OK ( 22.70 sec) H2O-read_cube.inp -17.165069594404031 OK ( 16.04 sec) 2H2O_meta_welltemp.inp -34.16302155139733 OK ( 21.65 sec) ND3_meta_welltemp.inp -11.80921591725149 OK ( 8.67 sec) H2O-gapw.inp -17.13880431623722 OK ( 10.01 sec) <<< /workspace/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2020-12-05_12-33-03/tests/QS/regtest-gpw-4 (25 of 189) done in 793.00 sec Starting regression tests in /workspace/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2020-12-05_12-33-03/tests/QS/regtest-dm-ls-scf-1 (89 of 189) >>> /workspace/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2020-12-05_12-33-03/tests/QS/regtest-nonortho graphite.inp -0.195249325151E+02 OK ( 5.88 sec) graphite2.inp -0.197272966932E+02 OK ( 6.02 sec) graphite3.inp -0.195249325151E+02 OK ( 5.99 sec) graphite-stm.inp - OK ( 64.85 sec) graphite-lumo.inp -15.517030 OK ( 12.01 sec) graph_b111.inp 2.15956187930E+01 OK ( 113.43 sec) graph_b111_gapw.inp 1.70660769658E+01 OK ( 176.72 sec) <<< /workspace/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2020-12-05_12-33-03/tests/QS/regtest-nonortho (58 of 189) done in 389.00 sec Starting regression tests in /workspace/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2020-12-05_12-33-03/tests/QS/regtest-md-extrap (90 of 189) >>> /workspace/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2020-12-05_12-33-03/tests/QS/regtest-ot-1 H2O.inp -17.13993294347307 OK ( 8.69 sec) H2O-print.inp -17.13993294347307 OK ( 16.75 sec) H2O-OT-1.inp -17.13993288711847 OK ( 8.65 sec) H2O-OT-2.inp -17.13993271169246 OK ( 7.51 sec) H2O-OT-3.inp -17.14010565296121 OK ( 24.78 sec) H2O-OT-4.inp -17.13983663796180 OK ( 4.26 sec) H2O-OT-5.inp -17.14028120016565 OK ( 2.09 sec) H2O-OT-6.inp -17.14023441038928 OK ( 12.51 sec) H2-1.inp -0.81434928939898 OK ( 18.06 sec) H2-2.inp -0.80551808334131 OK ( 15.40 sec) H2-3.inp -0.81893458480549 OK ( 18.76 sec) Ar-14.inp -20.95260103651521 OK ( 1.28 sec) Ar-15.inp -20.94915328744419 OK ( 1.83 sec) Ar-16.inp -20.95260103651521 OK ( 1.24 sec) Ar-17.inp -20.94915310647787 OK ( 1.29 sec) Ar-18.inp -20.95260103651521 OK ( 1.24 sec) Ar-19.inp -20.94915329488904 OK ( 1.63 sec) Ar-20.inp -20.95260103651521 OK ( 1.19 sec) Ar-21.inp -20.94915329581136 OK ( 1.47 sec) H2O-7.inp -16.61131960956055 OK ( 1.83 sec) H2O-8.inp -16.81098263922691 OK ( 5.21 sec) H2O-9.inp -16.81101028393628 OK ( 3.16 sec) H2O-10.inp -16.81101154661029 OK ( 3.59 sec) H2O-OT-ASPC-1.inp -17.13993294752104 OK ( 12.57 sec) H2O-OT-ASPC-2.inp -17.13994191008369 OK ( 13.13 sec) H2O-OT-ASPC-3.inp -17.13994199189050 OK ( 18.49 sec) H2O-OT-ASPC-4.inp -17.13994198373833 OK ( 17.30 sec) H2O-OT-ASPC-5.inp -17.13993068768175 OK ( 7.35 sec) H2O-OT-ASPC-6.inp -17.13941008478000 OK ( 8.97 sec) H2O-bs_input.inp -17.13993294347307 OK ( 8.63 sec) H2O-broyden-1.inp -17.16150836032278 OK ( 12.35 sec) H2O-broyden-2.inp -17.16049547875383 OK ( 12.89 sec) H2O-inverse_up.inp -17.14017488222622 OK ( 10.66 sec) H2O-magnetic.inp 0.00000000 OK ( 4.69 sec) <<< /workspace/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2020-12-05_12-33-03/tests/QS/regtest-ot-1 (64 of 189) done in 303.00 sec Starting regression tests in /workspace/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2020-12-05_12-33-03/tests/QS/regtest-ps-implicit-2-3 (91 of 189) >>> /workspace/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2020-12-05_12-33-03/tests/QS/regtest-nmr-1 H2O-NMR-1.inp 0.605916E+02 OK ( 10.90 sec) H2O-NMR-1_rst.inp 0.605916E+02 OK ( 10.96 sec) H2O-NMR-2.inp 0.605387E+02 OK ( 11.17 sec) H2O-NMR-3.inp 0.604205E+02 OK ( 11.30 sec) H2O-NMR-4.inp 0.751661E+02 OK ( 14.07 sec) H2O-NMR-5.inp 0.605387E+02 OK ( 11.57 sec) H2O-NMR-6.inp 0.605387E+02 OK ( 11.71 sec) H2O-NMR-7.inp 0.605916E+02 OK ( 11.16 sec) H2O-NMR-8.inp 0.605387E+02 OK ( 11.69 sec) H2O-NMR-9.inp 0.604205E+02 OK ( 11.04 sec) H2O-NMR-10.inp 0.605916E+02 OK ( 11.28 sec) H2O-NMR-11.inp 0.605387E+02 OK ( 11.95 sec) H2O-NMR-12.inp 0.606583E+02 OK ( 11.34 sec) H2O-NMR-1-postene.inp 0.605916E+02 OK ( 11.14 sec) H2O-NMR-1-postgeo.inp 0.641761E+02 OK ( 42.01 sec) <<< /workspace/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2020-12-05_12-33-03/tests/QS/regtest-nmr-1 (71 of 189) done in 210.00 sec Starting regression tests in /workspace/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2020-12-05_12-33-03/tests/QS/regtest-gpw-2-2 (92 of 189) >>> /workspace/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2020-12-05_12-33-03/tests/Fist/regtest-1-4 multipole_dip_qu.dbg_f.inp 0.045112539846754 OK ( 4.67 sec) multipole_dip_qu.dbg_f_real.inp 0.045112873818486 OK ( 25.14 sec) multipole_dip_qu.dbg_f_rec.inp -2.068221929106016 OK ( 10.33 sec) multipole_dipole.dbg_f.inp -0.386352316921446 OK ( 4.46 sec) multipole_dipole.dbg_f_real.inp -0.386351982869721 OK ( 2.52 sec) multipole_dipole.dbg_f_rec.inp -0.387546869345734 OK ( 8.42 sec) multipole_quadrupole.dbg_f.inp -0.964925621204285 OK ( 9.14 sec) multipole_quadrupole.dbg_f_real.inp -0.964925621217121 OK ( 25.85 sec) multipole_quadrupole.dbg_f_rec.inp -1.026475285621473 OK ( 16.92 sec) deca_ala_avg2.inp -0.104640393141E+01 OK ( 1.58 sec) deca_ala_noavg.inp -0.103615090453E+01 OK ( 0.82 sec) multipole_ch_dip.dbg_st.inp 0.000000013961 OK ( 5.81 sec) multipole_ch_dip_qu.dbg_st.inp 0.000000036251 OK ( 6.02 sec) multipole_ch_qu.dbg_st.inp 0.000000051383 OK ( 5.26 sec) multipole_charge.dbg_st.inp 0.000000001737 OK ( 0.73 sec) multipole_dip_qu.dbg_st.inp 0.000000032574 OK ( 5.69 sec) multipole_dipole.dbg_st.inp 0.000000010655 OK ( 5.63 sec) multipole_quadrupole.dbg_st.inp 0.000000057912 OK ( 10.61 sec) water_charge_no_array.inp -0.396436748361E-03 OK ( 2.19 sec) water_charge_array.inp -0.396436748361E-03 OK ( 2.13 sec) water_charge_no_array_ewald.inp -0.396497432807E-03 OK ( 1.20 sec) water_charge_array_ewald.inp -0.396497432807E-03 OK ( 1.20 sec) water_charge_no_array_pme.inp -0.396436685102E-03 OK ( 3.98 sec) water_charge_array_pme.inp -0.396436685102E-03 OK ( 3.94 sec) argon_atprop.inp -0.211229963864E+00 OK ( 1.59 sec) water_atprop_spme.inp 0.374760458659E-02 OK ( 4.12 sec) water_atprop_pme.inp 0.375555760821E-02 OK ( 18.49 sec) water_atprop_ewald.inp 0.375664704477E-02 OK ( 1.84 sec) <<< /workspace/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2020-12-05_12-33-03/tests/Fist/regtest-1-4 (74 of 189) done in 201.00 sec Starting regression tests in /workspace/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2020-12-05_12-33-03/tests/QS/regtest-epr-1 (93 of 189) >>> /workspace/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2020-12-05_12-33-03/tests/SE/regtest-3-4 SiO2_lr_quad.inp -80.527386668875351 OK ( 19.78 sec) Al2O3.inp -202.455703790514008 OK ( 16.46 sec) gly_noangvel.inp -0.496541901720E+02 OK ( 4.97 sec) Co_complex.inp -134.129933981323120 OK ( 4.03 sec) N3_rp_md.inp -270.165560049588635 OK ( 36.52 sec) N3_dp_md.inp -270.165693708851677 OK ( 36.95 sec) N3_rp_dp_md.inp -270.165612978409911 OK ( 36.44 sec) <<< /workspace/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2020-12-05_12-33-03/tests/SE/regtest-3-4 (75 of 189) done in 159.00 sec Starting regression tests in /workspace/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2020-12-05_12-33-03/tests/Fist/regtest-4 (94 of 189) >>> /workspace/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2020-12-05_12-33-03/tests/SE/regtest-2-1 H2O-MNDO.inp -351.41062851273387 OK ( 0.05 sec) c2h4.inp -311.78373390456750 OK ( 0.06 sec) ch2o.inp -475.58698781898659 OK ( 0.11 sec) ch4.inp -180.05471494670991 OK ( 0.06 sec) ch4-restart.inp -180.05471494670991 OK ( 0.03 sec) h2o.inp -348.56201315271994 OK ( 0.23 sec) h2o_lsd.inp -348.56201315083575 OK ( 0.38 sec) h2op.inp -325.35457974557693 OK ( 0.10 sec) hcn.inp -346.49686119222815 OK ( 0.06 sec) hf.inp -499.98506659307861 OK ( 0.24 sec) nh4.inp -256.98965446201584 OK ( 0.13 sec) st.inp -2068.33296097919037 OK ( 1.18 sec) ch4-ot.inp -180.05385433112983 OK ( 0.34 sec) h2o_lsd-ot.inp -348.56201309940332 OK ( 6.77 sec) O-ROKS.inp -316.09951999999998 OK ( 0.03 sec) O2-ROKS.inp -641.56947944509795 OK ( 0.38 sec) NO2-ROKS.inp -746.41195758854099 OK ( 0.36 sec) hf_z.inp -499.28113628477752 OK ( 0.30 sec) h2o_meta.inp -0.127588615393E+02 OK ( 3.15 sec) H2O-PDDG.inp -327.87747718063764 OK ( 0.06 sec) b2h6_pm6.inp -191.26932146375435 OK ( 0.27 sec) ch2o_pm6.inp -440.23051289700720 OK ( 0.22 sec) hcn_pm6.inp -314.52868313880822 OK ( 0.21 sec) md.inp -233.396761017508197 OK ( 9.51 sec) O2-ROKS-PM6.inp -580.14588779285600 OK ( 0.46 sec) hcl.inp -279.22122951626676 OK ( 3.76 sec) hcl_ot.inp -279.22471953347133 OK ( 12.56 sec) hcl_z.inp -279.21403016786417 OK ( 3.52 sec) <<< /workspace/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2020-12-05_12-33-03/tests/SE/regtest-2-1 (87 of 189) done in 55.00 sec Starting regression tests in /workspace/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2020-12-05_12-33-03/tests/Fist/regtest-3 (95 of 189) >>> /workspace/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2020-12-05_12-33-03/tests/SE/regtest-3-2 H2_check.inp -0.037115662799135 OK ( 0.02 sec) O2.inp -23.350344185743445 OK ( 5.68 sec) H2O-3.inp -23.374149178307960 OK ( 11.25 sec) N3-rp_colvar.inp -270.215634431172816 OK ( 31.61 sec) Periclase.inp -44.998481897020611 OK ( 4.72 sec) Periclase_2.inp -42.823082247765797 OK ( 11.61 sec) H2O-MNDO-KDSOd.inp -351.37908064005399 OK ( 3.35 sec) LM-KSDO.inp -5270.28169316243839 OK ( 13.62 sec) LM-KSDO-D.inp -5270.37710158080608 OK ( 20.55 sec) SiO2.inp -2190.75485622811902 OK ( 28.59 sec) <<< /workspace/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2020-12-05_12-33-03/tests/SE/regtest-3-2 (80 of 189) done in 135.00 sec Starting regression tests in /workspace/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2020-12-05_12-33-03/tests/Fist/regtest-excl-R (96 of 189) >>> /workspace/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2020-12-05_12-33-03/tests/SE/regtest H2O-MNDO.inp -351.41062851273387 OK ( 0.06 sec) c2h4.inp -311.78373390456750 OK ( 0.07 sec) ch2o.inp -475.58698781898693 OK ( 0.11 sec) ch4.inp -180.05471494670991 OK ( 0.07 sec) ch4-restart.inp -180.05471494670991 OK ( 0.03 sec) h2o.inp -348.56201315272006 OK ( 0.22 sec) h2o_lsd.inp -348.56201315083575 OK ( 0.37 sec) h2op.inp -325.35457974557693 OK ( 0.11 sec) hcn.inp -346.49686119222815 OK ( 0.06 sec) hf.inp -499.98506659307861 OK ( 0.24 sec) nh4.inp -256.98965446201601 OK ( 0.13 sec) st.inp -2068.33296098040682 OK ( 1.29 sec) ch4-ot.inp -180.05385433112983 OK ( 0.34 sec) h2o_lsd-ot.inp -348.56201309940298 OK ( 6.84 sec) O-ROKS.inp -316.09951999999998 OK ( 0.03 sec) O2-ROKS.inp -641.56947944509750 OK ( 0.38 sec) NO2-ROKS.inp -746.41195754911564 OK ( 0.36 sec) c2h4_rm1.inp -306.76506723639005 OK ( 0.07 sec) h2op_2.inp -329.25843417745318 OK ( 1.05 sec) h2po4.inp -2630.34613336735583 OK ( 5.28 sec) geom.inp -5484.98115383716959 OK ( 11.32 sec) b2h6_pm6.inp -191.26932146375438 OK ( 0.28 sec) ch2o_pm6.inp -440.23051289700976 OK ( 0.22 sec) hcn_pm6.inp -314.52868313880765 OK ( 0.21 sec) H2O-MNDOD.inp -351.41062850631846 OK ( 0.39 sec) hcl.inp -277.98253318495534 OK ( 0.08 sec) brcl.inp -421.70439235613435 OK ( 0.10 sec) sih_x.inp -96.26092844300443 OK ( 0.08 sec) sih_y.inp -96.26092844300443 OK ( 0.08 sec) tio.inp -349.24954119989440 OK ( 0.09 sec) tio_noheader.inp -349.24954119989440 OK ( 0.09 sec) H2O-MNDO-si.inp -351.41062850810084 OK ( 0.07 sec) H2O-MNDO-si-nc.inp -351.41062851273387 OK ( 0.05 sec) h2o_gks.inp -312.50238362395930 OK ( 0.07 sec) h2o_gks_p.inp -312.50255232277453 OK ( 2.06 sec) h2o_gks_e.inp -312.28506268669389 OK ( 2.73 sec) ice-ewald-mol.inp -2502.02061965270150 OK ( 2.45 sec) ice-ewald-nomol.inp -2502.02061965270150 OK ( 2.38 sec) ice-ewald-r_cut.inp -2502.01852258319104 OK ( 2.28 sec) dimer_atprop.inp -697.08211512090838 OK ( 1.39 sec) h2o_vib.inp 1922.908930 OK ( 5.10 sec) <<< /workspace/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2020-12-05_12-33-03/tests/SE/regtest (88 of 189) done in 64.00 sec Starting regression tests in /workspace/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2020-12-05_12-33-03/tests/QMMM/QS/regtest-3 (97 of 189) >>> /workspace/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2020-12-05_12-33-03/tests/QS/regtest-kind ch2o_1.inp -22.56644338703115 OK ( 4.19 sec) ch2o_2.inp -22.56644338703115 OK ( 4.05 sec) ch2o_3.inp -59.93603129436934 OK ( 4.17 sec) ch2o_4.inp -59.93603129436934 OK ( 4.08 sec) ch2o_5.inp -22.56644338703115 OK ( 4.17 sec) ch2o_6.inp -59.93603129436934 OK ( 4.11 sec) ch2o_7.inp -22.56644338703115 OK ( 4.14 sec) ch2o_8.inp -22.56644338703115 OK ( 4.04 sec) ch2o_9.inp -22.56644338703115 OK ( 4.09 sec) H2_upf.inp -1.13501867061727 OK ( 44.59 sec) H2O_upf.inp -17.11482869862516 OK ( 80.09 sec) CH2O_upf.inp -22.74201145775044 OK ( 121.86 sec) <<< /workspace/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2020-12-05_12-33-03/tests/QS/regtest-kind (68 of 189) done in 289.00 sec Starting regression tests in /workspace/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2020-12-05_12-33-03/tests/Fist/regtest-excl-G (98 of 189) >>> /workspace/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2020-12-05_12-33-03/tests/QS/regtest-ot-2 N3-1.inp -29.59821176167741 OK ( 2.36 sec) N3-2.inp -29.65932125324327 OK ( 10.50 sec) N3-3.inp -29.49104040711388 OK ( 11.60 sec) N3-4.inp -29.21393266871689 OK ( 11.54 sec) N3-5.inp -29.50636857458627 OK ( 26.52 sec) N3-6.inp -29.47155900800231 OK ( 11.30 sec) N3-7.inp -29.34245996470641 OK ( 17.96 sec) N3-8.inp -27.49588880551229 OK ( 12.21 sec) N3-9.inp -29.51855180667584 OK ( 11.13 sec) N3-10.inp -29.76885496566278 OK ( 7.55 sec) H2O-sic-ad-1.inp -16.09479367271418 OK ( 3.10 sec) H2O-sic-ad-2.inp -16.19211475613394 OK ( 3.60 sec) H-1.inp -0.48747822927139 OK ( 1.21 sec) H-2.inp -0.48747588716603 OK ( 1.24 sec) H2O-1.inp -15.42239209735923 OK ( 1.14 sec) H2O.inp -17.16150637179310 OK ( 6.57 sec) H2O-dist-1.inp -34.28553811389401 OK ( 4.55 sec) H2O-dist-2.inp -34.28553811389401 OK ( 4.68 sec) H2O-dist-3.inp -34.28553811389401 OK ( 4.57 sec) H2O-dist-4.inp -34.28553811389401 OK ( 4.43 sec) H2O-dist-8.inp -33.47012389901271 OK ( 1.00 sec) H2_trip.inp -0.71619563505474 OK ( 2.81 sec) C-sic-1.inp -5.25260234791284 OK ( 5.60 sec) C-sic-2.inp -5.28420620593522 OK ( 3.68 sec) C_ot.inp -5.33746454516260 OK ( 2.21 sec) C_fermi.inp -5.34109284627950 OK ( 1.86 sec) Al_fermi.inp -8.17296838739046 OK ( 32.23 sec) H2O-plan-2.inp - OK ( 6.55 sec) H2O-plan-3.inp - OK ( 6.60 sec) H2O-broy.inp -15.92280592863555 OK ( 2.61 sec) H2O-dist-17.inp -33.47012389901271 OK ( 1.00 sec) <<< /workspace/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2020-12-05_12-33-03/tests/QS/regtest-ot-2 (72 of 189) done in 236.00 sec Starting regression tests in /workspace/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2020-12-05_12-33-03/tests/ATOM/regtest-2 (99 of 189) >>> /workspace/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2020-12-05_12-33-03/tests/QS/regtest-polar h2o_LRraman.inp 0.006125121412 OK ( 2.73 sec) h2o_LRraman_loc.inp 0.009153812508 OK ( 75.01 sec) h2o_LRraman_noort.inp 0.023303680948 OK ( 14.56 sec) H2O_md_polar.inp 0.635494006655 OK ( 194.59 sec) xTB_LRraman.inp 0.804852847403 OK ( 0.24 sec) xTB_LRraman_loc.inp 0.804852847403 OK ( 0.23 sec) h2o_LRraman_LRI.inp 0.004262547687 OK ( 6.84 sec) <<< /workspace/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2020-12-05_12-33-03/tests/QS/regtest-polar (69 of 189) done in 298.00 sec Starting regression tests in /workspace/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2020-12-05_12-33-03/tests/QS/regtest-lrigpw (100 of 189) >>> /workspace/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2020-12-05_12-33-03/tests/QS/regtest-almo-md almo-md-full-scf.inp -136.705845207361278 OK ( 105.47 sec) almo-md-full-x-then-scf.inp -136.986095054989562 OK ( 148.23 sec) almo-md-no-aspc.inp -136.473484272127877 OK ( 54.25 sec) xalmo-scf-md.inp -136.705599283542398 OK ( 108.16 sec) almo-md.inp -136.622582484208067 OK ( 59.80 sec) almo-md-wannier.inp -136.473478973445566 OK ( 39.89 sec) <<< /workspace/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2020-12-05_12-33-03/tests/QS/regtest-almo-md (55 of 189) done in 519.00 sec Starting regression tests in /workspace/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2020-12-05_12-33-03/tests/QS/regtest-lrigpw-2 (101 of 189) >>> /workspace/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2020-12-05_12-33-03/tests/QS/regtest-gpw-2-3 hcn_ts.inp -0.5846764183 OK ( 18.07 sec) hcn_ts_r.inp 0.0841824084 OK ( 18.60 sec) hcn_ts_kdimer.inp -0.0006648450 OK ( 16.32 sec) hcn_ts_fix_e.inp -0.0641024050 OK ( 38.41 sec) hcn_ts_fix_x.inp 1.2200000000 OK ( 38.22 sec) hcn_ts_fix_y.inp -0.0003000000 OK ( 38.80 sec) hcn_ts_fix_z.inp 0.0000000000 OK ( 38.35 sec) hcn_md.inp -16.50121471895433 OK ( 20.70 sec) hcn_meta_coord.inp -16.65113632013778 OK ( 23.51 sec) hcn_meta_chaincoord.inp -16.64019903493656 OK ( 22.88 sec) hcn_meta_chaincoord_kind.inp -16.64019903493656 OK ( 23.66 sec) H2O_meta_pop.inp -17.15519751385337 OK ( 29.11 sec) H2O_meta_langevin.inp -17.16840580593373 OK ( 38.23 sec) Au13ico_mtd.inp -433.32355790140423 OK ( 220.42 sec) Au12_rmsd_AB_mtd.inp -397.79481882170171 OK ( 144.22 sec) Au12_rmsd_A_mtd.inp -397.77606915972297 OK ( 143.98 sec) <<< /workspace/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2020-12-05_12-33-03/tests/QS/regtest-gpw-2-3 (27 of 189) done in 881.00 sec Starting regression tests in /workspace/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2020-12-05_12-33-03/tests/QS/regtest-sym-3 (102 of 189) >>> /workspace/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2020-12-05_12-33-03/tests/Fist/regtest-excl-R ethanol_both_rcut10.0_e1-1_v1-1___R.inp -0.067825285296427 OK ( 0.37 sec) ethanol_both_rcut10.0_e1-1_v1-1_R_R.inp -0.051399456590101 OK ( 0.38 sec) ethanol_both_rcut10.0_e1-1_v1-1_RSR.inp -0.041787424987134 OK ( 0.38 sec) ethanol_both_rcut10.0_e1-1_v1-1__SR.inp -0.058213303930123 OK ( 0.38 sec) ethanol_both_rcut10.0_e1-1_v1-2___R.inp -0.052519373486897 OK ( 0.37 sec) ethanol_both_rcut10.0_e1-1_v1-2_R_R.inp -0.036093544780570 OK ( 0.36 sec) ethanol_both_rcut10.0_e1-1_v1-2_RSR.inp -0.026486128601906 OK ( 0.36 sec) ethanol_both_rcut10.0_e1-1_v1-2__SR.inp -0.042912007544895 OK ( 0.38 sec) ethanol_both_rcut10.0_e1-1_v1-3___R.inp -0.049870722395851 OK ( 0.38 sec) ethanol_both_rcut10.0_e1-1_v1-3_R_R.inp -0.033444893689524 OK ( 0.38 sec) ethanol_both_rcut10.0_e1-1_v1-3_RSR.inp -0.023840809773987 OK ( 0.39 sec) ethanol_both_rcut10.0_e1-1_v1-3__SR.inp -0.040266688716976 OK ( 0.38 sec) ethanol_both_rcut10.0_e1-1_v1-4___R.inp -0.049784586698598 OK ( 0.39 sec) ethanol_both_rcut10.0_e1-1_v1-4_R_R.inp -0.033358757992271 OK ( 0.37 sec) ethanol_both_rcut10.0_e1-1_v1-4_RSR.inp -0.023754819592293 OK ( 0.41 sec) ethanol_both_rcut10.0_e1-1_v1-4__SR.inp -0.040180698535282 OK ( 0.38 sec) ethanol_both_rcut10.0_e1-2_v1-1___R.inp -0.039767406255664 OK ( 0.35 sec) ethanol_both_rcut10.0_e1-2_v1-1_R_R.inp -0.035534664456785 OK ( 0.38 sec) ethanol_both_rcut10.0_e1-2_v1-1_RSR.inp -0.028039341778118 OK ( 0.38 sec) ethanol_both_rcut10.0_e1-2_v1-1__SR.inp -0.032272133723720 OK ( 0.40 sec) ethanol_both_rcut10.0_e1-2_v1-2___R.inp -0.024461494446134 OK ( 0.38 sec) ethanol_both_rcut10.0_e1-2_v1-2_R_R.inp -0.020228752647254 OK ( 0.39 sec) ethanol_both_rcut10.0_e1-2_v1-2_RSR.inp -0.012738045392889 OK ( 0.37 sec) ethanol_both_rcut10.0_e1-2_v1-2__SR.inp -0.016970837338492 OK ( 0.36 sec) ethanol_both_rcut10.0_e1-2_v1-3___R.inp -0.021812843355088 OK ( 0.37 sec) ethanol_both_rcut10.0_e1-2_v1-3_R_R.inp -0.017580101556208 OK ( 0.36 sec) ethanol_both_rcut10.0_e1-2_v1-3_RSR.inp -0.010092726564970 OK ( 0.36 sec) ethanol_both_rcut10.0_e1-2_v1-3__SR.inp -0.014325518510573 OK ( 0.37 sec) ethanol_both_rcut10.0_e1-2_v1-4___R.inp -0.021726707657834 OK ( 0.40 sec) ethanol_both_rcut10.0_e1-2_v1-4_R_R.inp -0.017493965858955 OK ( 0.39 sec) ethanol_both_rcut10.0_e1-2_v1-4_RSR.inp -0.010006736383276 OK ( 0.37 sec) ethanol_both_rcut10.0_e1-2_v1-4__SR.inp -0.014239528328878 OK ( 0.38 sec) ethanol_both_rcut10.0_e1-3_v1-1___R.inp -0.025238485847246 OK ( 0.40 sec) ethanol_both_rcut10.0_e1-3_v1-1_R_R.inp -0.023779619348268 OK ( 0.39 sec) ethanol_both_rcut10.0_e1-3_v1-1_RSR.inp -0.019459360010946 OK ( 0.39 sec) ethanol_both_rcut10.0_e1-3_v1-1__SR.inp -0.020918276566842 OK ( 0.36 sec) ethanol_both_rcut10.0_e1-3_v1-2___R.inp -0.009932574037716 OK ( 0.38 sec) ethanol_both_rcut10.0_e1-3_v1-2_R_R.inp -0.008473707538738 OK ( 0.37 sec) ethanol_both_rcut10.0_e1-3_v1-2_RSR.inp -0.004158063625718 OK ( 0.38 sec) ethanol_both_rcut10.0_e1-3_v1-2__SR.inp -0.005616980181613 OK ( 0.38 sec) ethanol_both_rcut10.0_e1-3_v1-3___R.inp -0.007283922946670 OK ( 0.38 sec) ethanol_both_rcut10.0_e1-3_v1-3_R_R.inp -0.005825056447692 OK ( 0.37 sec) ethanol_both_rcut10.0_e1-3_v1-3_RSR.inp -0.001512744797799 OK ( 0.38 sec) ethanol_both_rcut10.0_e1-3_v1-3__SR.inp -0.002971661353694 OK ( 0.39 sec) ethanol_both_rcut10.0_e1-3_v1-4___R.inp -0.007197787249416 OK ( 0.39 sec) ethanol_both_rcut10.0_e1-3_v1-4_R_R.inp -0.005738920750438 OK ( 0.39 sec) ethanol_both_rcut10.0_e1-3_v1-4_RSR.inp -0.001426754616104 OK ( 0.37 sec) ethanol_both_rcut10.0_e1-3_v1-4__SR.inp -0.002885671172000 OK ( 0.39 sec) ethanol_both_rcut10.0_e1-4_v1-1___R.inp -0.017731465537833 OK ( 0.39 sec) ethanol_both_rcut10.0_e1-4_v1-1_R_R.inp -0.017738173247161 OK ( 0.36 sec) ethanol_both_rcut10.0_e1-4_v1-1_RSR.inp -0.016063799952427 OK ( 0.39 sec) ethanol_both_rcut10.0_e1-4_v1-1__SR.inp -0.016057142300378 OK ( 0.39 sec) ethanol_both_rcut10.0_e1-4_v1-2___R.inp -0.002425553728303 OK ( 0.37 sec) ethanol_both_rcut10.0_e1-4_v1-2_R_R.inp -0.002432261437631 OK ( 0.39 sec) ethanol_both_rcut10.0_e1-4_v1-2_RSR.inp -0.000762503567198 OK ( 0.38 sec) ethanol_both_rcut10.0_e1-4_v1-2__SR.inp -0.000755845915150 OK ( 0.36 sec) ethanol_both_rcut10.0_e1-4_v1-3___R.inp 0.000223097362743 OK ( 0.38 sec) ethanol_both_rcut10.0_e1-4_v1-3_R_R.inp 0.000216389653415 OK ( 0.39 sec) ethanol_both_rcut10.0_e1-4_v1-3_RSR.inp 0.001882815260721 OK ( 0.39 sec) ethanol_both_rcut10.0_e1-4_v1-3__SR.inp 0.001889472912769 OK ( 0.37 sec) ethanol_both_rcut10.0_e1-4_v1-4___R.inp 0.000309233059997 OK ( 0.38 sec) ethanol_both_rcut10.0_e1-4_v1-4_R_R.inp 0.000302525350669 OK ( 0.39 sec) ethanol_both_rcut10.0_e1-4_v1-4_RSR.inp 0.001968805442415 OK ( 0.39 sec) ethanol_both_rcut10.0_e1-4_v1-4__SR.inp 0.001975463094463 OK ( 0.36 sec) <<< /workspace/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2020-12-05_12-33-03/tests/Fist/regtest-excl-R (96 of 189) done in 48.00 sec Starting regression tests in /workspace/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2020-12-05_12-33-03/tests/QS/regtest-gpw-6-4 (103 of 189) >>> /workspace/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2020-12-05_12-33-03/tests/Fist/regtest-4 acn.inp -0.188181595734E+00 OK ( 1.76 sec) nh3-meta-1.inp 0.110355972496E+00 OK ( 1.72 sec) nh3-meta-ref.inp - OK ( 0.45 sec) nh3-meta-ref2.inp - OK ( 0.15 sec) nh3-meta-2.inp 0.103662033913E+00 OK ( 1.67 sec) ethene_colv0.inp 0.646389310857E-02 OK ( 1.27 sec) ethene_colv1.inp 0.646562668092E-02 OK ( 1.28 sec) ethene_colv1_npt.inp 0.171895688846E-02 OK ( 1.31 sec) ethene_colv2.inp 0.176743868470E-01 OK ( 1.31 sec) ethene_colv2_npt.inp 0.392783972534E-02 OK ( 1.33 sec) H2O-32_SPME_fp.inp -0.573500908078E+00 OK ( 2.49 sec) H2O-restraint.inp 0.160734238008E-02 OK ( 0.11 sec) ethene-restraint.inp 0.813931133124E-03 OK ( 0.34 sec) ethene-restraint2.inp 0.813931133125E-03 OK ( 0.33 sec) ethene-no-restraint.inp 0.800426170864E-03 OK ( 0.32 sec) ethene-ck-restraint.inp 0.800426170864E-03 OK ( 0.33 sec) H2O-restraint_3x3.inp 0.769155421056E-03 OK ( 0.12 sec) nh3-restraint4x6.inp 0.503664372190E-02 OK ( 0.31 sec) nh3-restraint-fixd.inp 0.276479131856E-02 OK ( 0.33 sec) loop.inp -0.110975214201E+01 OK ( 1.01 sec) pentadiene.inp 0.347129306924E-01 OK ( 0.24 sec) cyhex.inp 0.334467445119E-01 OK ( 0.28 sec) cycbut.inp 0.146699955633E+00 OK ( 0.30 sec) H2O-1.inp -0.170754712777E-03 OK ( 0.12 sec) H2O-2-mul0.inp -0.170754712777E-03 OK ( 0.13 sec) H2O-2-ovwr.inp -0.170754712777E-03 OK ( 0.13 sec) H2O-2-multi.inp -0.170754712777E-03 OK ( 0.12 sec) H2O-2-multi-pw.inp -0.170754712777E-03 OK ( 0.12 sec) h2o2_amber.inp 0.379102174525E-01 OK ( 0.15 sec) gly_amber.inp -0.734794690516E-02 OK ( 0.26 sec) mol_amber.inp -0.785339124023E-02 OK ( 0.17 sec) acn_respa.inp -0.161228239673E+00 OK ( 2.40 sec) nh3-restraint-fixd-2.inp 0.0010863072 OK ( 0.26 sec) nh3_wat-restraint-fixd-3.inp -0.0061030813 OK ( 0.51 sec) nh3_wat-restraint-fixd-4.inp -0.0061030820 OK ( 0.28 sec) nh3_bfgs.inp -0.0000637288 OK ( 0.26 sec) nh3_bfgs_r.inp -0.0000637306 OK ( 0.26 sec) ethene_colv1_growth.inp 0.124972876295E-01 OK ( 1.26 sec) ethene_colv1_growth_lim.inp 0.877162065278E-02 OK ( 1.24 sec) H2O-restraint_2.inp 0.200251478411E-03 OK ( 0.28 sec) H2O-restraint_2r.inp 0.232271778520E-03 OK ( 0.24 sec) nh3-meta-walks_1.inp 0.709668226001E-03 OK ( 1.70 sec) nh3-meta-walks_2.inp 0.116427166940E-01 OK ( 1.80 sec) nh3-meta-walks_1r.inp 0.955868401522E-02 OK ( 1.85 sec) nh3-meta-walks_2r.inp 0.146633526513E-01 OK ( 1.72 sec) H2O-meta-combine.inp 0.104348759338E-02 OK ( 0.26 sec) lewis.inp -25.423499443424976 OK ( 1.35 sec) <<< /workspace/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2020-12-05_12-33-03/tests/Fist/regtest-4 (94 of 189) done in 53.00 sec Starting regression tests in /workspace/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2020-12-05_12-33-03/tests/LIBTEST (104 of 189) >>> /workspace/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2020-12-05_12-33-03/tests/QS/regtest-hole-funct CH_BeckeRoussel_R_0.0.inp -5.83598205931276 OK ( 33.42 sec) CH_BeckeRoussel_R_1.0.inp -5.19566047832589 OK ( 33.23 sec) H2O_BeckeRoussel_R_0.0.inp -16.82229710763003 OK ( 6.66 sec) H2O_BeckeRoussel_R_1.0.inp -13.79372850057257 OK ( 5.92 sec) H2O_LDA_HOLE_T_C_LR_1.0.inp -13.38058290241294 OK ( 1.52 sec) CH_LDA_HOLE_T_C_LR_1.0.inp -4.41421605730190 OK ( 8.98 sec) H2O_PBE_HOLE_T_C_LR_1.0.inp -13.36240854822991 OK ( 3.77 sec) CH_PBE_HOLE_T_C_LR_1.0.inp -4.53250307835309 OK ( 23.21 sec) CH_GV09_1.0.inp -4.43307760727080 OK ( 44.27 sec) H2O_GV09_1.0.inp -13.36025091212549 OK ( 44.86 sec) <<< /workspace/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2020-12-05_12-33-03/tests/QS/regtest-hole-funct (78 of 189) done in 211.00 sec Starting regression tests in /workspace/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2020-12-05_12-33-03/tests/Fist/regtest-5-vib (105 of 189) >>> /workspace/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2020-12-05_12-33-03/tests/Fist/regtest-excl-G ethanol_both_rcut10.0_e1-1_v1-1___G.inp -0.063879789065085 OK ( 0.36 sec) ethanol_both_rcut10.0_e1-1_v1-1_R_G.inp -0.047447252649433 OK ( 0.36 sec) ethanol_both_rcut10.0_e1-1_v1-1_RSG.inp -0.041088956064663 OK ( 0.36 sec) ethanol_both_rcut10.0_e1-1_v1-1__SG.inp -0.057521492659697 OK ( 0.38 sec) ethanol_both_rcut10.0_e1-1_v1-2___G.inp -0.048573877255555 OK ( 0.35 sec) ethanol_both_rcut10.0_e1-1_v1-2_R_G.inp -0.032141340839903 OK ( 0.37 sec) ethanol_both_rcut10.0_e1-1_v1-2_RSG.inp -0.025787659679435 OK ( 0.36 sec) ethanol_both_rcut10.0_e1-1_v1-2__SG.inp -0.042220196274469 OK ( 0.36 sec) ethanol_both_rcut10.0_e1-1_v1-3___G.inp -0.045925226164509 OK ( 0.37 sec) ethanol_both_rcut10.0_e1-1_v1-3_R_G.inp -0.029492689748857 OK ( 0.39 sec) ethanol_both_rcut10.0_e1-1_v1-3_RSG.inp -0.023142340851516 OK ( 0.39 sec) ethanol_both_rcut10.0_e1-1_v1-3__SG.inp -0.039574877446549 OK ( 0.36 sec) ethanol_both_rcut10.0_e1-1_v1-4___G.inp -0.045839090467255 OK ( 0.36 sec) ethanol_both_rcut10.0_e1-1_v1-4_R_G.inp -0.029406554051603 OK ( 0.37 sec) ethanol_both_rcut10.0_e1-1_v1-4_RSG.inp -0.023056350669822 OK ( 0.38 sec) ethanol_both_rcut10.0_e1-1_v1-4__SG.inp -0.039488887264855 OK ( 0.38 sec) ethanol_both_rcut10.0_e1-2_v1-1___G.inp -0.035821910024322 OK ( 0.39 sec) ethanol_both_rcut10.0_e1-2_v1-1_R_G.inp -0.031582460516117 OK ( 0.39 sec) ethanol_both_rcut10.0_e1-2_v1-1_RSG.inp -0.027340872855647 OK ( 0.34 sec) ethanol_both_rcut10.0_e1-2_v1-1__SG.inp -0.031580322453294 OK ( 0.35 sec) ethanol_both_rcut10.0_e1-2_v1-2___G.inp -0.020515998214792 OK ( 0.37 sec) ethanol_both_rcut10.0_e1-2_v1-2_R_G.inp -0.016276548706587 OK ( 0.39 sec) ethanol_both_rcut10.0_e1-2_v1-2_RSG.inp -0.012039576470418 OK ( 0.37 sec) ethanol_both_rcut10.0_e1-2_v1-2__SG.inp -0.016279026068066 OK ( 0.37 sec) ethanol_both_rcut10.0_e1-2_v1-3___G.inp -0.017867347123746 OK ( 0.35 sec) ethanol_both_rcut10.0_e1-2_v1-3_R_G.inp -0.013627897615541 OK ( 0.35 sec) ethanol_both_rcut10.0_e1-2_v1-3_RSG.inp -0.009394257642499 OK ( 0.38 sec) ethanol_both_rcut10.0_e1-2_v1-3__SG.inp -0.013633707240146 OK ( 0.38 sec) ethanol_both_rcut10.0_e1-2_v1-4___G.inp -0.017781211426492 OK ( 0.39 sec) ethanol_both_rcut10.0_e1-2_v1-4_R_G.inp -0.013541761918287 OK ( 0.36 sec) ethanol_both_rcut10.0_e1-2_v1-4_RSG.inp -0.009308267460805 OK ( 0.37 sec) ethanol_both_rcut10.0_e1-2_v1-4__SG.inp -0.013547717058452 OK ( 0.36 sec) ethanol_both_rcut10.0_e1-3_v1-1___G.inp -0.021292989615903 OK ( 0.37 sec) ethanol_both_rcut10.0_e1-3_v1-1_R_G.inp -0.019827415407600 OK ( 0.35 sec) ethanol_both_rcut10.0_e1-3_v1-1_RSG.inp -0.018760891088475 OK ( 0.38 sec) ethanol_both_rcut10.0_e1-3_v1-1__SG.inp -0.020226465296415 OK ( 0.38 sec) ethanol_both_rcut10.0_e1-3_v1-2___G.inp -0.005987077806373 OK ( 0.36 sec) ethanol_both_rcut10.0_e1-3_v1-2_R_G.inp -0.004521503598070 OK ( 0.37 sec) ethanol_both_rcut10.0_e1-3_v1-2_RSG.inp -0.003459594703247 OK ( 0.36 sec) ethanol_both_rcut10.0_e1-3_v1-2__SG.inp -0.004925168911187 OK ( 0.38 sec) ethanol_both_rcut10.0_e1-3_v1-3___G.inp -0.003338426715327 OK ( 0.37 sec) ethanol_both_rcut10.0_e1-3_v1-3_R_G.inp -0.001872852507024 OK ( 0.36 sec) ethanol_both_rcut10.0_e1-3_v1-3_RSG.inp -0.000814275875328 OK ( 0.37 sec) ethanol_both_rcut10.0_e1-3_v1-3__SG.inp -0.002279850083268 OK ( 0.38 sec) ethanol_both_rcut10.0_e1-3_v1-4___G.inp -0.003252291018073 OK ( 0.35 sec) ethanol_both_rcut10.0_e1-3_v1-4_R_G.inp -0.001786716809771 OK ( 0.36 sec) ethanol_both_rcut10.0_e1-3_v1-4_RSG.inp -0.000728285693633 OK ( 0.36 sec) ethanol_both_rcut10.0_e1-3_v1-4__SG.inp -0.002193859901574 OK ( 0.34 sec) ethanol_both_rcut10.0_e1-4_v1-1___G.inp -0.013785969306490 OK ( 0.34 sec) ethanol_both_rcut10.0_e1-4_v1-1_R_G.inp -0.013785969306494 OK ( 0.36 sec) ethanol_both_rcut10.0_e1-4_v1-1_RSG.inp -0.015365331029956 OK ( 0.34 sec) ethanol_both_rcut10.0_e1-4_v1-1__SG.inp -0.015365331029952 OK ( 0.37 sec) ethanol_both_rcut10.0_e1-4_v1-2___G.inp 0.001519942503040 OK ( 0.38 sec) ethanol_both_rcut10.0_e1-4_v1-2_R_G.inp 0.001519942503036 OK ( 0.37 sec) ethanol_both_rcut10.0_e1-4_v1-2_RSG.inp -0.000064034644727 OK ( 0.35 sec) ethanol_both_rcut10.0_e1-4_v1-2__SG.inp -0.000064034644724 OK ( 0.37 sec) ethanol_both_rcut10.0_e1-4_v1-3___G.inp 0.004168593594086 OK ( 0.36 sec) ethanol_both_rcut10.0_e1-4_v1-3_R_G.inp 0.004168593594083 OK ( 0.37 sec) ethanol_both_rcut10.0_e1-4_v1-3_RSG.inp 0.002581284183192 OK ( 0.37 sec) ethanol_both_rcut10.0_e1-4_v1-3__SG.inp 0.002581284183195 OK ( 0.38 sec) ethanol_both_rcut10.0_e1-4_v1-4___G.inp 0.004254729291340 OK ( 0.38 sec) ethanol_both_rcut10.0_e1-4_v1-4_R_G.inp 0.004254729291336 OK ( 0.36 sec) ethanol_both_rcut10.0_e1-4_v1-4_RSG.inp 0.002667274364886 OK ( 0.35 sec) ethanol_both_rcut10.0_e1-4_v1-4__SG.inp 0.002667274364889 OK ( 0.37 sec) <<< /workspace/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2020-12-05_12-33-03/tests/Fist/regtest-excl-G (98 of 189) done in 47.00 sec Starting regression tests in /workspace/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2020-12-05_12-33-03/tests/QS/regtest-sym-4 (106 of 189) >>> /workspace/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2020-12-05_12-33-03/tests/QS/regtest-gpw-6-2 si8_noort_broy_wc_jacobi_all.inp 121.0552249669 OK ( 91.66 sec) si8_noort_broy_wc_jacobi_ene2.inp 46.9885698960 OK ( 93.61 sec) si8_noort_broy_wc_jacobi_ene1.inp 153.0248272433 OK ( 92.01 sec) si8_noort_broy_wc_direct_ene.inp 555.1771782300 OK ( 94.06 sec) si8_lsd_broy_stm.inp -30.92831595126390 OK ( 73.34 sec) si8_lsd_broy_wc_ene.inp 1440.4655686552 OK ( 59.63 sec) si8_lsd_broy_wc.inp 2032.3788477755 OK ( 59.13 sec) <<< /workspace/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2020-12-05_12-33-03/tests/QS/regtest-gpw-6-2 (50 of 189) done in 567.00 sec Starting regression tests in /workspace/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2020-12-05_12-33-03/tests/QS/regtest-sym-2 (107 of 189) >>> /workspace/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2020-12-05_12-33-03/tests/QS/regtest-sym-3 c_27_CdPt3.inp - OK ( 0.04 sec) c_27_CdSb.inp - OK ( 0.06 sec) c_27_Cementite.inp - OK ( 0.13 sec) c_27_CNCl.inp - OK ( 0.04 sec) c_27_Co2Si.inp - OK ( 0.12 sec) c_27_CrB.inp - OK ( 0.05 sec) c_27_Cu3Sb.inp - OK ( 0.05 sec) c_27_CuSbS2.inp - OK ( 0.08 sec) c_27_CuTe.inp - OK ( 0.03 sec) c_27_Fe2C.inp - OK ( 0.06 sec) c_27_FeB.inp - OK ( 0.07 sec) c_27_FeS2.inp - OK ( 0.04 sec) c_27_Ga3Pt5.inp - OK ( 0.06 sec) c_27_GeS.inp - OK ( 0.04 sec) c_27_gPu.inp - OK ( 0.02 sec) c_27_HgCl2.inp - OK ( 0.06 sec) c_27_I2.inp - OK ( 0.02 sec) c_27_KCNS.inp - OK ( 0.07 sec) c_27_MgB2C2.inp - OK ( 0.28 sec) c_27_MgB4.inp - OK ( 0.15 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 ( 0.04 sec) c_27_ReSi2.inp - OK ( 0.04 sec) c_27_Sb2O3.inp - OK ( 0.10 sec) c_27_Sb2S3.inp - OK ( 0.10 sec) c_27_sGa.inp - OK ( 0.03 sec) c_27_SnS.inp - OK ( 0.04 sec) c_27_SSi2.inp - OK ( 0.04 sec) c_27_TiO2.inp - OK ( 0.16 sec) c_27_TiS2.inp - OK ( 0.05 sec) c_27_TlF.inp - OK ( 0.02 sec) c_28_aHg.inp - OK ( 0.02 sec) c_28_arsenic.inp - OK ( 0.02 sec) c_28_bPo.inp - OK ( 0.02 sec) c_28_CO.inp - OK ( 0.04 sec) c_28_corundum.inp - OK ( 0.10 sec) c_28_CoU.inp - OK ( 0.05 sec) c_28_CuPt.inp - OK ( 0.03 sec) c_28_Ga4Ni.inp - OK ( 0.11 sec) c_28_NH3.inp - OK ( 0.12 sec) c_28_NiSSb.inp - OK ( 0.07 sec) c_29_Al12W.inp - OK ( 0.09 sec) c_29_aN2.inp - OK ( 0.04 sec) c_29_BC8.inp - OK ( 0.05 sec) c_29_bixbyite.inp - OK ( 0.32 sec) c_29_SC16.inp - OK ( 0.08 sec) c_29_skutterudite.inp - OK ( 0.10 sec) c_2_aPu.inp - OK ( 0.12 sec) c_2_Cf.inp - OK ( 0.03 sec) c_2_P2I4.inp - OK ( 0.03 sec) c_31_aMn.inp - OK ( 0.25 sec) c_31_AsCu3S4.inp - OK ( 0.05 sec) c_31_C3Pu2.inp - OK ( 0.13 sec) c_31_cl16.inp - OK ( 0.07 sec) c_31_Cu5Zn8.inp - OK ( 0.17 sec) c_31_Fe4C.inp - OK ( 0.04 sec) c_31_MgAgAs.inp - OK ( 0.03 sec) c_31_MgSnCu4.inp - OK ( 0.04 sec) c_31_SiF4.inp - OK ( 0.03 sec) c_31_sulvanite.inp - OK ( 0.05 sec) c_31_zincblende.inp - OK ( 0.02 sec) c_32_Ag2O.inp - OK ( 0.05 sec) c_32_aPo.inp - OK ( 0.02 sec) c_32_aReO3.inp - OK ( 0.04 sec) <<< /workspace/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2020-12-05_12-33-03/tests/QS/regtest-sym-3 (102 of 189) done in 26.00 sec Starting regression tests in /workspace/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2020-12-05_12-33-03/tests/QS/regtest-gapw-3 (108 of 189) >>> /workspace/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2020-12-05_12-33-03/tests/Fist/regtest-6 NaCl_fe.inp 0.127003379061E+01 OK ( 2.98 sec) water_3_ddist.inp 0.124331490580E-01 OK ( 4.91 sec) JAC_distr.inp -0.123353543684E+03 OK ( 44.66 sec) H2O-32_PME_distr.inp -0.611544181350E+00 OK ( 1.23 sec) cf_genpot.inp -0.437747928494E+00 OK ( 0.40 sec) Si_tersoff_rcut.inp -0.441068723056E+01 OK ( 3.44 sec) Si_tersoff.inp -0.441068723056E+01 OK ( 0.85 sec) Si_tersoff_2.inp -0.168775130786E+01 OK ( 4.34 sec) Si_tersoff_3.inp -0.759727944846E+01 OK ( 1.87 sec) C_tersoff.inp -0.971545611681E+02 OK ( 0.35 sec) SiH_tersoff.inp -0.343343965527E+01 OK ( 0.21 sec) ethene_colv1_g.inp 0.646562668092E-02 OK ( 1.28 sec) ethene_colv2_g.inp 0.176743868470E-01 OK ( 1.27 sec) nh3-meta-1_g.inp 0.110355972496E+00 OK ( 1.77 sec) water_3_ddist_g.inp 0.124331490580E-01 OK ( 4.84 sec) water_3_dist_g.inp -0.146090953012E-03 OK ( 5.00 sec) water_3_dist_centers.inp 0.123695356882E-03 OK ( 4.90 sec) water_3_dist_centers2.inp 0.111776817045E-02 OK ( 4.88 sec) water_3_dist_centers3.inp 0.396688628991E-02 OK ( 4.83 sec) cubane_15.inp 0.1143720633 OK ( 2.13 sec) cubane_0.inp 0.1143720633 OK ( 2.14 sec) cf_genpot_debug.inp - OK ( 0.67 sec) uo2_buckmorse_nve.inp -0.507683890563E+02 OK ( 7.49 sec) water_3_dist_xyz.inp 0.367836190353E-03 OK ( 4.86 sec) argon_ext.inp 0.184419373617E-01 OK ( 0.82 sec) extern_pot-test-01.inp -0.237349831229E+01 OK ( 0.11 sec) extern_pot-test-02.inp -0.237349831229E+01 OK ( 0.11 sec) extern_pot-test-03.inp -0.237349831229E+01 OK ( 0.10 sec) siepmann_sprik_top.inp -0.138487875314E-01 OK ( 1.18 sec) siepmann_sprik_fcc.inp -0.561022623398E-02 OK ( 1.21 sec) siepmann_sprik_OH.inp -0.757395723666E-01 OK ( 1.20 sec) siepmann_sprik_H3O.inp -0.559829150856E-01 OK ( 1.18 sec) siepmann_sprik_O.inp -0.576203680700E-01 OK ( 1.15 sec) <<< /workspace/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2020-12-05_12-33-03/tests/Fist/regtest-6 (86 of 189) done in 131.00 sec Starting regression tests in /workspace/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2020-12-05_12-33-03/tests/QS/regtest-sym-5 (109 of 189) >>> /workspace/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2020-12-05_12-33-03/tests/ATOM/regtest-2 H.inp -0.499999999830 OK ( 0.63 sec) He_1.inp -1.399307796698 OK ( 0.04 sec) He_2.inp -1.336212351224 OK ( 0.04 sec) He_3.inp -1.416270865184 OK ( 0.04 sec) He_5.inp -1.408879880907 OK ( 0.04 sec) F_1.inp -24.171954774816 OK ( 0.12 sec) F_2.inp -24.171954774816 OK ( 0.12 sec) F_3.inp -24.171954774816 OK ( 0.13 sec) F_4.inp -23.517790822115 OK ( 0.09 sec) F_5.inp -23.437623684262 OK ( 0.08 sec) U.inp -25598.253318868865 OK ( 13.75 sec) Ru.inp -15.9518066199 OK ( 6.13 sec) Ru_basis.inp -15.951806619855 OK ( 0.13 sec) Ru_conf.inp -15.9897774741 OK ( 12.06 sec) atom_1.inp -0.462506882641 OK ( 0.10 sec) atom_2.inp -0.356859139125 OK ( 0.10 sec) atom_3.inp -0.462506882641 OK ( 0.10 sec) atom_4.inp -0.146531730136 OK ( 0.12 sec) atom_5.inp -0.462506882641 OK ( 0.11 sec) atom_c1.inp -0.460470116001 OK ( 0.04 sec) atom_c2.inp -0.348633649362 OK ( 0.04 sec) atom_c3.inp -0.460470116001 OK ( 0.04 sec) atom_c4.inp -0.038182392054 OK ( 0.04 sec) atom_c5.inp -0.460470116001 OK ( 0.04 sec) slater_0.inp -2.847630187388 OK ( 0.01 sec) slater_1.inp -526.292493965898 OK ( 0.02 sec) slater_2.inp -24.243036046114 OK ( 0.77 sec) slater_3.inp -2.838751324071 OK ( 0.01 sec) slater_4.inp 8.063992740899 OK ( 0.05 sec) slater_5.inp 109583.1142107928 OK ( 0.05 sec) slater_6.inp 3762956.0625573313 OK ( 0.36 sec) slater_7.inp -2.8616551247 OK ( 1.78 sec) slater_8.inp -0.1875976021 OK ( 0.07 sec) slater_9.inp -525.7615443522 OK ( 0.48 sec) slater_10.inp -2.841058209720 OK ( 0.01 sec) Hg.inp -19601.624766751011 OK ( 7.66 sec) C.inp -37.799871796427 OK ( 0.64 sec) C_ADMM.inp -37.758721798836 OK ( 0.28 sec) C_tpss.inp -37.801438870459 OK ( 0.86 sec) <<< /workspace/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2020-12-05_12-33-03/tests/ATOM/regtest-2 (99 of 189) done in 62.00 sec Starting regression tests in /workspace/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2020-12-05_12-33-03/tests/QS/regtest-sym-1 (110 of 189) >>> /workspace/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2020-12-05_12-33-03/tests/QS/regtest-nmr-4 he-gapw-1.inp 0.100307E+03 OK ( 3.28 sec) h2o-gapw-1.inp 0.458213E+03 OK ( 10.12 sec) ch4-gapw-1.inp 0.332896E+03 OK ( 7.18 sec) o2-gapw-uks-1.inp 0.754484E+03 OK ( 22.14 sec) he-gapw-no-soft-1.inp 0.807283E-06 OK ( 3.05 sec) c2h2_list-1.inp 0.287924E+03 OK ( 14.28 sec) no_list-1.inp 0.105739E+04 OK ( 13.39 sec) h2o-no2-selected-states-1.inp 0.459281E+03 OK ( 16.52 sec) h2o-no2-selected-states-2.inp 0.312521E+03 OK ( 19.12 sec) w2_3-selected-states-1.inp 0.364094E+03 OK ( 10.13 sec) w2_3-selected-states-2.inp 0.169809E+04 OK ( 8.46 sec) ch4-gapw-restart-1.inp 0.332896E+03 OK ( 7.28 sec) o2-gapw-uks-restart-1.inp 0.754484E+03 OK ( 21.93 sec) <<< /workspace/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2020-12-05_12-33-03/tests/QS/regtest-nmr-4 (83 of 189) done in 162.00 sec Starting regression tests in /workspace/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2020-12-05_12-33-03/tests/QS/regtest-cdft-4-3 (111 of 189) >>> /workspace/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2020-12-05_12-33-03/tests/QS/regtest-sym-2 c_17_PtS.inp - OK ( 0.03 sec) c_17_rutile.inp - OK ( 0.05 sec) c_17_sCrFe.inp - OK ( 0.28 sec) c_17_SeTl.inp - OK ( 0.04 sec) c_17_Si2U3.inp - OK ( 0.06 sec) c_17_SiU3.inp - OK ( 0.04 sec) c_17_TCC.inp - OK ( 0.08 sec) c_17_ThH2.inp - OK ( 0.03 sec) c_17_V4Zn5.inp - OK ( 0.13 sec) c_17_zircon.inp - OK ( 0.11 sec) c_1_AsKSe2.inp - OK ( 0.06 sec) c_1_FeS2.inp - OK ( 0.08 sec) c_21_bainite.inp - OK ( 0.09 sec) c_21_bquartz.inp - OK ( 0.06 sec) c_21_CrSi2.inp - OK ( 0.05 sec) c_21_Mg2Ni.inp - OK ( 0.09 sec) c_22_Al5C3N.inp - OK ( 0.13 sec) c_22_bgraphite.inp - OK ( 0.04 sec) c_22_BN.inp - OK ( 0.04 sec) c_22_moissanite4.inp - OK ( 0.07 sec) c_22_moissanite6.inp - OK ( 0.10 sec) c_22_wurzite.inp - OK ( 0.03 sec) c_23_calcite.inp - OK ( 0.07 sec) c_23_Fe2P.inp - OK ( 0.07 sec) c_23_KAgCN2.inp - OK ( 0.14 sec) c_24_aLa.inp - OK ( 0.02 sec) c_24_AlB4Mg.inp - OK ( 0.06 sec) c_24_AlCCr2.inp - OK ( 0.07 sec) c_24_AlN3Ti4.inp - OK ( 0.12 sec) c_24_AsTi.inp - OK ( 0.05 sec) c_24_BNk.inp - OK ( 0.04 sec) c_24_CaCu5.inp - OK ( 0.04 sec) c_24_CaIn2.inp - OK ( 0.03 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 ( 0.07 sec) c_24_graphite.inp - OK ( 0.04 sec) c_24_hcpA3.inp - OK ( 0.02 sec) c_24_idealo.inp - OK ( 0.04 sec) c_24_InNi2.inp - OK ( 0.05 sec) c_24_lavesC14.inp - OK ( 0.06 sec) c_24_lavesC36.inp - OK ( 0.15 sec) c_24_Li3N.inp - OK ( 0.04 sec) c_24_LiBC.inp - OK ( 0.07 sec) c_24_londsalite.inp - OK ( 0.06 sec) c_24_MoS2.inp - OK ( 0.04 sec) c_24_Na3As.inp - OK ( 0.04 sec) c_24_Ni3Sn.inp - OK ( 0.05 sec) c_24_NiAs.inp - OK ( 0.04 sec) c_24_sHex.inp - OK ( 0.02 sec) c_24_tridymite.inp - OK ( 0.07 sec) c_24_W2B5.inp - OK ( 0.13 sec) c_25_AgAuSe.inp - OK ( 0.07 sec) c_25_AlPS4.inp - OK ( 0.06 sec) c_25_BaS3.inp - OK ( 0.07 sec) c_27_aIrV.inp - OK ( 0.04 sec) c_27_aNp.inp - OK ( 0.04 sec) c_27_aS.inp - OK ( 0.16 sec) c_27_aU.inp - OK ( 0.02 sec) c_27_bP.inp - OK ( 0.03 sec) c_27_C3Cr7.inp - OK ( 0.38 sec) c_27_CaCl2.inp - OK ( 0.03 sec) c_27_CaTiO3.inp - OK ( 0.13 sec) <<< /workspace/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2020-12-05_12-33-03/tests/QS/regtest-sym-2 (107 of 189) done in 27.00 sec Starting regression tests in /workspace/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2020-12-05_12-33-03/tests/Fist/regtest-1-2 (112 of 189) >>> /workspace/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2020-12-05_12-33-03/tests/QS/regtest-sym-4 c_32_austerite.inp - OK ( 0.34 sec) c_32_B6Cu.inp - OK ( 0.06 sec) c_32_BaHg11.inp - OK ( 0.14 sec) c_32_bcc.inp - OK ( 0.02 sec) c_32_bcristobalite.inp - OK ( 0.04 sec) c_32_Ca33Ge.inp - OK ( 0.09 sec) c_32_Ca7Ge.inp - OK ( 0.04 sec) c_32_causterite.inp - OK ( 0.26 sec) c_32_cferrite.inp - OK ( 0.28 sec) c_32_Cr23C6.inp - OK ( 0.27 sec) c_32_Cr3Si.inp - OK ( 0.06 sec) c_32_CsCl.inp - OK ( 0.02 sec) c_32_Cu2Mg.inp - OK ( 0.04 sec) c_32_Cu3Au.inp - OK ( 0.04 sec) c_32_diamond.inp - OK ( 0.04 sec) c_32_F3W3C.inp - OK ( 0.24 sec) c_32_fcc.inp - OK ( 0.02 sec) c_32_ferrite.inp - OK ( 0.12 sec) c_32_fluorite.inp - OK ( 0.03 sec) c_32_Ga4Ni3.inp - OK ( 0.40 sec) c_32_hausterite.inp - OK ( 0.15 sec) c_32_Heusler.inp - OK ( 0.04 sec) c_32_hferrite16.inp - OK ( 0.07 sec) c_32_hferrite54.inp - OK ( 0.24 sec) c_32_La2O3.inp - OK ( 0.04 sec) c_32_NaCl.inp - OK ( 0.03 sec) c_32_NbO.inp - OK ( 0.05 sec) c_32_NiTi2.inp - OK ( 0.18 sec) c_32_Pt3O4.inp - OK ( 0.04 sec) c_32_Sb2Tl7.inp - OK ( 0.11 sec) c_32_Si34.inp - OK ( 0.22 sec) c_32_Si46.inp - OK ( 0.31 sec) c_32_spinel.inp - OK ( 0.12 sec) c_32_UB12.inp - OK ( 0.12 sec) c_3_Te.inp - OK ( 0.02 sec) c_4_PbZrO3.inp - OK ( 0.04 sec) c_5_AgAuTe4.inp - OK ( 0.06 sec) c_5_AlCl3.inp - OK ( 0.05 sec) c_5_AsCu3S4.inp - OK ( 0.09 sec) c_5_aSe.inp - OK ( 0.22 sec) c_5_AsGa.inp - OK ( 0.04 sec) c_5_AsK3S4.inp - OK ( 0.15 sec) c_5_Au5Mn2.inp - OK ( 0.05 sec) c_5_AuTe2.inp - OK ( 0.09 sec) c_5_B2Pd5.inp - OK ( 0.10 sec) c_5_bSe.inp - OK ( 0.10 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 ( 0.13 sec) c_5_GeS2.inp - OK ( 0.09 sec) c_5_HgBr2.inp - OK ( 0.03 sec) c_5_KClO3.inp - OK ( 0.06 sec) c_5_NiTi.inp - OK ( 0.04 sec) c_5_O2.inp - OK ( 0.02 sec) c_5_P84.inp - OK ( 0.78 sec) c_5_PdSn2.inp - OK ( 0.06 sec) c_5_Pu.inp - OK ( 0.07 sec) c_5_ZrO2.inp - OK ( 0.08 sec) c_7_AgZn.inp - OK ( 0.06 sec) c_7_BiI3.inp - OK ( 0.03 sec) c_7_cubane.inp - OK ( 0.14 sec) c_7_FeTiO3.inp - OK ( 0.08 sec) c_7_PdAl.inp - OK ( 0.25 sec) c_8_AlF3.inp - OK ( 0.06 sec) <<< /workspace/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2020-12-05_12-33-03/tests/QS/regtest-sym-4 (106 of 189) done in 29.00 sec Starting regression tests in /workspace/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2020-12-05_12-33-03/tests/Fist/regtest-1-3 (113 of 189) >>> /workspace/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2020-12-05_12-33-03/tests/QS/regtest-sym-5 c_8_aquartz.inp - OK ( 0.06 sec) c_8_Fe2P.inp - OK ( 0.07 sec) c_8_gSe.inp - OK ( 0.02 sec) c_8_Ni3S2.inp - OK ( 0.04 sec) c_9_LiNbO3.inp - OK ( 0.08 sec) c_9_moissanite.inp - OK ( 0.07 sec) c_9_NiS.inp - OK ( 0.06 sec) c_s24_CrCl3.inp - OK ( 0.13 sec) G_C1.inp - OK ( 0.02 sec) G_C2h.inp - OK ( 0.02 sec) G_C2.inp - OK ( 0.02 sec) G_C2v.inp - OK ( 0.02 sec) G_C3h.inp - OK ( 0.03 sec) G_C3.inp - OK ( 0.02 sec) G_C3v.inp - OK ( 0.02 sec) G_C4h.inp - OK ( 0.02 sec) G_C4.inp - OK ( 0.02 sec) G_C4v.inp - OK ( 0.02 sec) G_C5h.inp - OK ( 0.02 sec) G_C5.inp - OK ( 0.02 sec) G_C5v.inp - OK ( 0.02 sec) G_C6h.inp - OK ( 0.02 sec) G_C6.inp - OK ( 0.02 sec) G_C6v.inp - OK ( 0.02 sec) G_C7h.inp - OK ( 0.02 sec) G_C7.inp - OK ( 0.03 sec) G_C7v.inp - OK ( 0.02 sec) G_C8h.inp - OK ( 0.03 sec) G_C8.inp - OK ( 0.03 sec) G_C8v.inp - OK ( 0.02 sec) G_Ci.inp - OK ( 0.02 sec) G_Cinfv.inp - OK ( 0.02 sec) G_Cs.inp - OK ( 0.02 sec) G_D2d.inp - OK ( 0.02 sec) G_D2h.inp - OK ( 0.02 sec) G_D2.inp - OK ( 0.02 sec) G_D3d.inp - OK ( 0.02 sec) G_D3h.inp - OK ( 0.02 sec) G_D3.inp - OK ( 0.02 sec) G_D4d.inp - OK ( 0.02 sec) G_D4h.inp - OK ( 0.02 sec) G_D4.inp - OK ( 0.02 sec) G_D5d.inp - OK ( 0.02 sec) G_D5h.inp - OK ( 0.02 sec) G_D5.inp - OK ( 0.02 sec) G_D6d.inp - OK ( 0.02 sec) G_D6h.inp - OK ( 0.02 sec) G_D6.inp - OK ( 0.02 sec) G_D7d.inp - OK ( 0.02 sec) G_D7h.inp - OK ( 0.02 sec) G_D7.inp - OK ( 0.02 sec) G_D8d.inp - OK ( 0.02 sec) G_D8h.inp - OK ( 0.03 sec) G_D8.inp - OK ( 0.02 sec) G_Dinfh.inp - OK ( 0.02 sec) G_Ih.inp - OK ( 0.03 sec) G_I.inp - OK ( 0.12 sec) G_Kh.inp - OK ( 0.02 sec) G_Oh.inp - OK ( 0.02 sec) G_O.inp - OK ( 0.03 sec) G_S4.inp - OK ( 0.02 sec) G_S6.inp - OK ( 0.03 sec) G_S8.inp - OK ( 0.02 sec) G_Td.inp - OK ( 0.02 sec) G_Th.inp - OK ( 0.03 sec) G_T.inp - OK ( 0.02 sec) <<< /workspace/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2020-12-05_12-33-03/tests/QS/regtest-sym-5 (109 of 189) done in 24.00 sec Starting regression tests in /workspace/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2020-12-05_12-33-03/tests/QS/regtest-rtp-2 (114 of 189) >>> /workspace/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2020-12-05_12-33-03/tests/Fist/regtest-3 silicon_cluster.inp -14.0002460043 OK ( 0.31 sec) silicon_cluster_2.inp -0.141634971034E+02 OK ( 0.62 sec) silicon_cluster_3.inp -14.5034022524 OK ( 0.39 sec) silicon_cluster_4.inp -14.5520435455 OK ( 1.23 sec) silicon_cluster_5.inp -14.5662767168 OK ( 0.40 sec) silicon_cluster_6.inp -0.145636857875E+02 OK ( 0.62 sec) al2o3.inp -0.281494799779E+03 OK ( 1.87 sec) al2o3-res.inp -0.281518554272E+03 OK ( 5.99 sec) nh3_4x6.inp -0.609069034682E+00 OK ( 0.73 sec) nh3_4x6_npt.inp -0.612567635316E+00 OK ( 0.76 sec) nh3_dist.inp -0.609068776607E+00 OK ( 0.95 sec) nh3_dist_npt.inp -0.612567549412E+00 OK ( 1.10 sec) cu_eam_0.inp 0.165412608009751 OK ( 0.28 sec) cu_eam_1.inp -0.409714991820E+01 OK ( 0.33 sec) cu_eam_2.inp -0.409677836585E+01 OK ( 0.33 sec) cu_eam_3.inp -0.089118611086518 OK ( 3.22 sec) NaCl.inp -0.754271873807E+02 OK ( 1.42 sec) NaCl-H2O.inp -0.848001875280E+01 OK ( 1.80 sec) water_2_TS.inp -0.0007023080 OK ( 18.10 sec) water_2_TS_CG.inp -0.0034700359 OK ( 40.60 sec) argon.inp -0.0001787063 OK ( 2.51 sec) 2d_pot.inp -0.3565466437 OK ( 0.06 sec) ace_ala_nme.inp -0.1185300854 OK ( 0.84 sec) ace_ala_nme-ambconn.inp -0.1185300850 OK ( 0.84 sec) ace_ala_nme-amber.inp -0.1090707150 OK ( 0.11 sec) agpt.inp -0.292077327941E+01 OK ( 1.03 sec) flibe_nopol.inp 0.112600280917E-01 OK ( 0.22 sec) fli_nopol_small1.inp 2.935980450547099 OK ( 0.09 sec) fli_nopol_small2.inp 0.008731955712438 OK ( 0.09 sec) fli_nopol_small3.inp 0.000003641354401 OK ( 0.09 sec) <<< /workspace/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2020-12-05_12-33-03/tests/Fist/regtest-3 (95 of 189) done in 99.00 sec Starting regression tests in /workspace/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2020-12-05_12-33-03/tests/QS/regtest-gpw-6-3 (115 of 189) >>> /workspace/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2020-12-05_12-33-03/tests/QS/regtest-sym-1 c_10_aB.inp - OK ( 0.11 sec) c_10_Al3Ni2.inp - OK ( 0.04 sec) c_10_aSm.inp - OK ( 0.02 sec) c_10_BaPtSb.inp - OK ( 0.03 sec) c_10_bB.inp - OK ( 1.16 sec) c_10_Bi2Te3.inp - OK ( 0.03 sec) c_10_bO2.inp - OK ( 0.02 sec) c_10_CaC6.inp - OK ( 0.06 sec) c_10_caswellsiverite.inp - OK ( 0.04 sec) c_10_Fe7W6.inp - OK ( 0.11 sec) c_10_H3Ho.inp - OK ( 0.18 sec) c_10_hgraphite.inp - OK ( 0.03 sec) c_10_LiNbO3.inp - OK ( 0.08 sec) c_10_Mo2B5.inp - OK ( 0.09 sec) c_10_omega.inp - OK ( 0.03 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 ( 0.06 sec) c_13_PdS.inp - OK ( 0.09 sec) c_13_Te4Ti5.inp - OK ( 0.05 sec) c_14_cristaobalite.inp - OK ( 0.07 sec) c_14_keatite.inp - OK ( 0.22 sec) c_14_ST12.inp - OK ( 0.07 sec) c_15_BaS3.inp - OK ( 0.04 sec) c_15_chalcopyrite.inp - OK ( 0.06 sec) c_15_PZT.inp - OK ( 0.04 sec) c_15_stannite.inp - OK ( 0.06 sec) c_17_Al2Cu.inp - OK ( 0.06 sec) c_17_Al3Ti.inp - OK ( 0.04 sec) c_17_Al3Zr.inp - OK ( 0.05 sec) c_17_Al4Ba.inp - OK ( 0.03 sec) c_17_anatase.inp - OK ( 0.05 sec) c_17_aPa.inp - OK ( 0.02 sec) c_17_AsCuSiZr.inp - OK ( 0.06 sec) c_17_AuCu.inp - OK ( 0.03 sec) c_17_B50.inp - OK ( 0.47 sec) c_17_bBeO.inp - OK ( 0.07 sec) c_17_BCT5Si.inp - OK ( 0.02 sec) c_17_bNp.inp - OK ( 0.03 sec) c_17_bSn.inp - OK ( 0.02 sec) c_17_bU.inp - OK ( 0.10 sec) c_17_Cu2Sb.inp - OK ( 0.05 sec) c_17_CuTi3.inp - OK ( 0.03 sec) c_17_Ga2Hf.inp - OK ( 0.06 sec) c_17_gCuTi.inp - OK ( 0.04 sec) c_17_HoCoGa5.inp - OK ( 0.04 sec) c_17_In2S3.inp - OK ( 0.19 sec) c_17_In.inp - OK ( 0.02 sec) c_17_Ir3Si.inp - OK ( 0.06 sec) c_17_Mn12Th.inp - OK ( 0.11 sec) c_17_Mn3O4.inp - OK ( 0.10 sec) c_17_MoB.inp - OK ( 0.07 sec) c_17_MoSi2.inp - OK ( 0.03 sec) c_17_N2.inp - OK ( 0.02 sec) c_17_NbNi8.inp - OK ( 0.09 sec) c_17_NbP.inp - OK ( 0.03 sec) c_17_PbO.inp - OK ( 0.03 sec) c_17_PPr4.inp - OK ( 0.29 sec) <<< /workspace/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2020-12-05_12-33-03/tests/QS/regtest-sym-1 (110 of 189) done in 25.00 sec Starting regression tests in /workspace/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2020-12-05_12-33-03/tests/Fist/regtest-15 (116 of 189) >>> /workspace/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2020-12-05_12-33-03/tests/QS/regtest-dm-ls-scf-3 H2O-32-dftb-ls-7.inp -65.156508767453715 OK ( 1.10 sec) H2O-32-dftb-ls-8.inp -65.156509052448342 OK ( 1.11 sec) H2O-32-dftb-trs4-dyn.inp -32.574186126112366 OK ( 0.84 sec) H2_curvy-1.inp -27.808687287776714 OK ( 17.61 sec) H2_curvy-2.inp -27.808687287776721 OK ( 52.46 sec) H2_curvy-3.inp -27.808687287776714 OK ( 17.54 sec) H2O-chebyshev-01.inp -32.574187281046825 OK ( 2.22 sec) H2O-ewindow-01.inp -17.178459065026118 OK ( 31.96 sec) H2O-dft-ecube.inp -51.496123149380807 OK ( 22.50 sec) H2O-dipole.inp 0.48621123 OK ( 19.34 sec) H2O-restart-write.inp -51.496123149380807 OK ( 18.07 sec) H2O-restart-read.inp -51.496123418413504 OK ( 7.37 sec) H2O-restart-read-curvy.inp -51.496124073690211 OK ( 10.80 sec) H2O-curvy-prop.inp -17.163926787928450 OK ( 19.93 sec) H2O-dftb-tc2-1.inp -65.156509348969848 OK ( 1.02 sec) H2O-dftb-tc2-2.inp -65.156509348964960 OK ( 0.99 sec) ch4_DIIS-TRS4.inp -7.995026750654177 OK ( 5.60 sec) cho_DIIS-TRS4.inp -22.137028020221500 OK ( 7.91 sec) C_TRS4.inp -5.308494628043849 OK ( 19.62 sec) <<< /workspace/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2020-12-05_12-33-03/tests/QS/regtest-dm-ls-scf-3 (77 of 189) done in 266.00 sec Starting regression tests in /workspace/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2020-12-05_12-33-03/tests/QS/regtest-dm-ls-scf-2 (117 of 189) >>> /workspace/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2020-12-05_12-33-03/tests/Fist/regtest-pol H2O-dimer-dangchang.inp -0.707149464407E-02 OK ( 0.28 sec) H2OandI-dangchang.inp -0.264972264737E+01 OK ( 84.40 sec) deca_cg.inp -0.710872118265616 OK ( 1.78 sec) deca_sc.inp -0.252779471272459 OK ( 3.66 sec) ethanol_cg.inp -0.092377428773621 OK ( 0.14 sec) ethanol_sc.inp -0.092377428770884 OK ( 0.38 sec) nacl_cg.inp -160.303854183949824 OK ( 9.72 sec) nacl_sc.inp -160.303854183861290 OK ( 22.12 sec) quartz_cg.inp 0.110910625643E+02 OK ( 34.10 sec) quartz_sc.inp 0.110910625668E+02 OK ( 32.80 sec) flibe.inp -0.117512040363E+01 OK ( 0.37 sec) fli_small1.inp 1.310083443876858 OK ( 0.10 sec) fli_small2.inp -0.280532103030175 OK ( 0.09 sec) fli_small3.inp -0.204261021617205 OK ( 0.09 sec) <<< /workspace/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2020-12-05_12-33-03/tests/Fist/regtest-pol (85 of 189) done in 197.00 sec Starting regression tests in /workspace/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2020-12-05_12-33-03/tests/QS/regtest-cdft-4-2 (118 of 189) >>> /workspace/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2020-12-05_12-33-03/tests/QS/regtest-md-extrap extrap-1.inp -34.29743922021468 OK ( 7.98 sec) extrap-2.inp -34.29743946995791 OK ( 9.19 sec) extrap-3.inp -34.29743946992285 OK ( 8.28 sec) extrap-4.inp -23.96820620699479 OK ( 9.29 sec) extrap-5.inp -34.29743946992285 OK ( 8.41 sec) extrap-6.inp -34.29743970376084 OK ( 8.02 sec) extrap-7.inp -24.76638357918127 OK ( 9.78 sec) extrap-8.inp -34.29743792263042 OK ( 7.13 sec) extrap-9.inp -34.29743942804843 OK ( 10.05 sec) extrap-10.inp -34.29743946992285 OK ( 8.41 sec) extrap-1-far.inp -34.03789069166159 OK ( 7.83 sec) extrap-2-far.inp -34.03789067208680 OK ( 7.34 sec) extrap-3-far.inp -34.03789067213848 OK ( 7.63 sec) extrap-4-far.inp -34.03789067210327 OK ( 7.23 sec) extrap-5-far.inp -34.03789067213848 OK ( 7.66 sec) extrap-6-far.inp -34.03789055570329 OK ( 8.03 sec) extrap-7-far.inp -34.03789064672598 OK ( 9.09 sec) extrap-8-far.inp -34.03789067213762 OK ( 7.40 sec) extrap-9-far.inp -34.03789088339540 OK ( 10.07 sec) extrap-10-far.inp -34.03789067213848 OK ( 7.40 sec) <<< /workspace/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2020-12-05_12-33-03/tests/QS/regtest-md-extrap (90 of 189) done in 174.00 sec Starting regression tests in /workspace/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2020-12-05_12-33-03/tests/DFTB/regtest-nonscc (119 of 189) >>> /workspace/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2020-12-05_12-33-03/tests/LIBTEST test_01.inp - OK ( 9.90 sec) test_02.inp - OK ( 5.29 sec) test_pw.inp - OK ( 0.86 sec) test_pw_02.inp - OK ( 0.01 sec) test_pw_03.inp - OK ( 0.01 sec) test_pw_04.inp - OK ( 0.01 sec) test_pw_05.inp - OK ( 0.03 sec) test_cp_fm_gemm_01.inp - OK ( 1.53 sec) test_cp_fm_gemm_02.inp - OK ( 1.27 sec) eig.inp - OK ( 0.01 sec) dbcsr_mm_blas.inp - OK ( 0.12 sec) dbcsr_multistack.inp - OK ( 0.51 sec) dbcsr_types.inp - OK ( 0.46 sec) dbcsr_blocks_01.inp 20978908949.261906 OK ( 1.71 sec) dbcsr_blocks_02.inp 21229174127.238159 OK ( 1.82 sec) dbcsr_blocks_03.inp 21561533688.640671 OK ( 1.66 sec) dbcsr_blocks_04.inp 21304439095.777740 OK ( 1.54 sec) dbcsr_blocks_05.inp 21455488291.450737 OK ( 1.65 sec) dbcsr_types_01.inp 272584373.29241341 OK ( 0.42 sec) dbcsr_types_02.inp 272584373.29241341 OK ( 0.46 sec) dbcsr_types_03.inp 272584373.29241341 OK ( 0.45 sec) dbcsr_types_04.inp 272584373.29241341 OK ( 0.42 sec) dbcsr_types_05.inp 272584373.29241341 OK ( 0.39 sec) dbcsr_io_1.inp - OK ( 0.13 sec) dbcsr_order_N.inp 1910924.8949438259 OK ( 9.88 sec) test_eri_mme_accuracy.inp - OK ( 4.80 sec) test_eri_mme_accuracy_longrange.inp - OK ( 4.91 sec) test_eri_mme_accuracy_yukawa.inp - OK ( 4.77 sec) test_eri_mme_performance.inp - OK ( 5.23 sec) test_minimax.inp - OK ( 0.74 sec) test_shg_integrals_01.inp - OK ( 5.64 sec) test_shg_integrals_02.inp - OK ( 1.78 sec) grid_ref_backend_ortho.inp -21.04944231395035 OK ( 3.45 sec) grid_validate_ortho.inp -21.04944231395035 OK ( 3.69 sec) grid_ref_backend_nonortho.inp -18.04976254477478 OK ( 1.45 sec) grid_validate_nonortho.inp -18.04976254477478 OK ( 2.07 sec) <<< /workspace/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2020-12-05_12-33-03/tests/LIBTEST (104 of 189) done in 92.00 sec Starting regression tests in /workspace/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2020-12-05_12-33-03/tests/Fist/regtest-2 (120 of 189) >>> /workspace/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2020-12-05_12-33-03/tests/MC/regtest MC_QS.inp -51.34794469 OK ( 23.10 sec) MC_QS_restart.inp -51.34909000 OK ( 28.19 sec) GEMC_NpT_box1.inp 0.49826574 OK ( 2.78 sec) GEMC_NVT_box1.inp 0.49803069 OK ( 2.54 sec) GEMC_swap_box1.inp 0.55872200 OK ( 4.54 sec) canonical.inp 0.55333815 OK ( 0.24 sec) canonical_bias.inp 0.38566238 OK ( 0.84 sec) virial.inp -.723498E+03 OK ( 0.90 sec) hmc.inp -2.49775342 OK ( 43.62 sec) MC_QS_cluster.inp -123.50714373283122 OK ( 173.42 sec) <<< /workspace/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2020-12-05_12-33-03/tests/MC/regtest (79 of 189) done in 285.00 sec Starting regression tests in /workspace/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2020-12-05_12-33-03/tests/SE/regtest-4 (121 of 189) >>> /workspace/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2020-12-05_12-33-03/tests/Fist/regtest-1-2 water_3.inp 0.247694666375E-02 OK ( 4.99 sec) water_3_g3x3.inp -0.146091283588E-03 OK ( 4.83 sec) water_3_dist.inp -0.146090953012E-03 OK ( 4.81 sec) water32_hbonds_2.inp -0.110790662421E+01 OK ( 0.60 sec) water_hbonds_dist.inp 0.757996144599E-04 OK ( 4.83 sec) ethene.inp 0.300193181240E-02 OK ( 0.46 sec) butane.inp 0.465913117368E-01 OK ( 2.12 sec) deca_ala.inp -0.103615090453E+01 OK ( 2.86 sec) deca_ala2.inp -0.103614456435E+01 OK ( 0.81 sec) deca_ala2_xyz.inp -0.101138910187E+01 OK ( 0.99 sec) deca_ala2_xyz_pdb.inp -0.102638371880E+01 OK ( 0.81 sec) deca_ala3.inp -0.103615090453E+01 OK ( 0.82 sec) deca_ala_reftraj.inp -0.103615090453E+01 OK ( 0.83 sec) deca_ala4.inp -0.104188113936E+01 OK ( 0.85 sec) deca_ala_reftraj2.inp -0.104188113933E+01 OK ( 0.71 sec) deca_ala_reftraj3.inp -0.104151553855E+01 OK ( 0.30 sec) deca_ala5.inp -0.962646116367E+00 OK ( 0.87 sec) h2po4.inp -0.793833783008E+01 OK ( 1.55 sec) multi_psf.inp -0.379512460146E+01 OK ( 3.68 sec) multi_frag.inp -0.417322869047E+01 OK ( 7.72 sec) multi_frag_check.inp -0.417322869047E+01 OK ( 6.83 sec) deca_ala_intern.inp 0.152799142866E+00 OK ( 0.16 sec) water_intern.inp 0.326709021725E-02 OK ( 0.08 sec) argon_msst.inp 0.400621469682E+03 OK ( 0.22 sec) argon_msst_damped.inp 0.393987889380E+03 OK ( 0.22 sec) h2.inp 0.0031286159 OK ( 0.01 sec) h2_parse.inp 0.0031286159 OK ( 0.01 sec) <<< /workspace/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2020-12-05_12-33-03/tests/Fist/regtest-1-2 (112 of 189) done in 63.00 sec Starting regression tests in /workspace/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2020-12-05_12-33-03/tests/QS/regtest-nmr-5 (122 of 189) >>> /workspace/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2020-12-05_12-33-03/tests/QS/regtest-gapw H2O-gapw-gth.inp -17.16034506414024 OK ( 5.57 sec) H2O-gapw-all.inp -75.88129901177508 OK ( 6.51 sec) H2O-gapw-all_localize.inp 7.0288209649 OK ( 1.90 sec) H2O-gapw-all_localize_crazy.inp 7.0288209644 OK ( 1.95 sec) H2O-gapw-all_loc_list.inp 6.9876037457 OK ( 1.86 sec) H2O-gapwxc-gth.inp -17.16421780562360 OK ( 17.33 sec) H2S-gapw.inp -11.26886317831730 OK ( 5.41 sec) HF_gapw_all_LB.inp -98.78814781393942 OK ( 5.91 sec) OF_gapw_all_lsd_LB.inp -174.10093735008556 OK ( 14.18 sec) H-gapw-all.inp -0.49303180665609 OK ( 2.71 sec) He2-all.inp -5.00398521082511 OK ( 2.98 sec) He2-all-md.inp -5.02915069972223 OK ( 21.31 sec) H2O-gapw-gth-pvh.inp -17.16034506414024 OK ( 5.57 sec) H2O-gapw-all_noortho.inp -75.88145710711737 OK ( 8.24 sec) H2O-gapw-all_localize_noortho.inp 7.0317611594 OK ( 2.34 sec) H2O-gapw-all_localize_crazy_noortho.inp 7.0317611684 OK ( 2.36 sec) Be_GAPW.inp -14.78558413889586 OK ( 2.30 sec) Na_atom.inp -154.80563563673672 OK ( 23.97 sec) h2o_dist.inp -17.10541211309397 OK ( 9.71 sec) H2S-gapw-gop.inp -11.25667348799460 OK ( 15.55 sec) H2S-gapw-ot.inp -11.03318649928833 OK ( 5.57 sec) H2S-gapw-gop-ot.inp -11.25777225805300 OK ( 15.81 sec) xrd.inp - OK ( 5.08 sec) HF_gapw_TPSS.inp -100.48684877592153 OK ( 339.49 sec) <<< /workspace/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2020-12-05_12-33-03/tests/QS/regtest-gapw (62 of 189) done in 533.00 sec Starting regression tests in /workspace/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2020-12-05_12-33-03/tests/QMMM/QS/regtest-shell-pol (123 of 189) >>> /workspace/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2020-12-05_12-33-03/tests/QS/regtest-epr-1 NO2-EPR-1.inp -0.133929E-02 OK ( 25.39 sec) NO2-EPR-2.inp -0.173885E-02 OK ( 40.67 sec) NO2-EPR-3.inp -0.140565E-02 OK ( 29.59 sec) NO2-EPR-keys-1.inp -0.137159E-02 OK ( 19.67 sec) H2Om.inp -75.90112324269101 OK ( 48.36 sec) <<< /workspace/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2020-12-05_12-33-03/tests/QS/regtest-epr-1 (93 of 189) done in 166.00 sec Starting regression tests in /workspace/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2020-12-05_12-33-03/tests/QS/regtest-stress (124 of 189) >>> /workspace/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2020-12-05_12-33-03/tests/QS/regtest-dm-ls-scf-2 H2O-32-dftb-ls-4.inp -65.156509160977805 OK ( 1.15 sec) ace_ala_nme_pm6_01.inp -67.527159993648183 OK ( 4.50 sec) ace_ala_nme_pm6_02.inp -67.527159993648183 OK ( 4.77 sec) ace_ala_nme_pm6_03.inp -67.527159993648183 OK ( 4.66 sec) ace_ala_nme_pm6_04.inp -67.527160019355051 OK ( 1.70 sec) ace_ala_nme_pm6_05.inp -67.527160019355051 OK ( 1.68 sec) ace_ala_nme_pm6_06.inp -67.527160019355051 OK ( 1.77 sec) ace_ala_nme_pm6_07.inp -67.527158934419731 OK ( 4.51 sec) ace_ala_nme_pm6_08.inp -67.527158510791878 OK ( 4.74 sec) ace_ala_nme_pm6_09.inp -67.527158510791878 OK ( 4.71 sec) ace_ala_nme_pm6_10.inp -67.527164714463197 OK ( 1.75 sec) ace_ala_nme_pm6_11.inp -67.527159837474528 OK ( 1.75 sec) ace_ala_nme_pm6_12.inp -67.527159837474528 OK ( 1.80 sec) H2O-32-dftb-trs4.inp -32.574186126112366 OK ( 0.79 sec) H2O-32-dftb-ls-5.inp -65.156508922082040 OK ( 1.14 sec) H2O-32-dftb-ls-6.inp -65.156509160977805 OK ( 1.19 sec) <<< /workspace/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2020-12-05_12-33-03/tests/QS/regtest-dm-ls-scf-2 (117 of 189) done in 50.00 sec Starting regression tests in /workspace/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2020-12-05_12-33-03/tests/QS/regtest-hirshfeld (125 of 189) >>> /workspace/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2020-12-05_12-33-03/tests/Fist/regtest-15 metadyn1.inp -0.465672945738E-02 OK ( 0.50 sec) metadyn2.inp -0.146726946152E-02 OK ( 0.48 sec) metadyn3.inp -0.465541396806E-02 OK ( 0.48 sec) metadyn4.inp -0.466434098306E-02 OK ( 0.45 sec) metadyn5.inp 0.260815657919E-02 OK ( 0.47 sec) metadyn6.inp -0.190599068491E-03 OK ( 0.50 sec) metadyn7.inp -0.339349055640E-03 OK ( 0.49 sec) metadyn8.inp 0.980940093151E-02 OK ( 0.48 sec) fixed_points.inp 17.200199874623511 OK ( 0.02 sec) mtd_test0.inp -0.752844452933E-02 OK ( 9.02 sec) mtd_test0_hill.inp -0.827793953455E-02 OK ( 9.27 sec) mtd_test0_cuthill.inp -0.876148634759E-02 OK ( 9.08 sec) mtd_test0_hillslow.inp -0.975271933340E-02 OK ( 9.10 sec) mtd_test0_cuthillslow.inp -0.980794744894E-02 OK ( 9.74 sec) <<< /workspace/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2020-12-05_12-33-03/tests/Fist/regtest-15 (116 of 189) done in 56.00 sec Starting regression tests in /workspace/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2020-12-05_12-33-03/tests/QMMM/QS/regtest-image (126 of 189) >>> /workspace/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2020-12-05_12-33-03/tests/QS/regtest-almo-1 almo-x.inp -137.653122943844011 OK ( 26.11 sec) almo-guess.inp -137.653042892982512 OK ( 71.35 sec) almo-scf.inp -137.652214083391272 OK ( 75.28 sec) almo-d.inp -85.963944793072287 OK ( 89.94 sec) almo-fullx.inp -137.653899517152865 OK ( 32.31 sec) almo-fullx-then-scf.inp -137.653043387272248 OK ( 52.66 sec) almo-then-wannier.inp -137.653091045559250 OK ( 33.06 sec) <<< /workspace/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2020-12-05_12-33-03/tests/QS/regtest-almo-1 (73 of 189) done in 385.00 sec Starting regression tests in /workspace/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2020-12-05_12-33-03/tests/NEB/regtest-4 (127 of 189) >>> /workspace/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2020-12-05_12-33-03/tests/DFTB/regtest-nonscc ch2o-1.inp -5.82072731467941 OK ( 0.09 sec) ch2o-2.inp -5.82159061359820 OK ( 0.13 sec) ch2o-3.inp -5.81373413468792 OK ( 0.14 sec) ch2o-r.inp -5.81373413468792 OK ( 0.14 sec) h2-1.inp -0.70875565358819 OK ( 0.03 sec) h2-2.inp -0.70875565358819 OK ( 0.04 sec) h2-3.inp -0.70875565358819 OK ( 0.04 sec) h2-4.inp -0.71042952969307 OK ( 0.14 sec) h2o-32_1.inp -131.08636939008761 OK ( 1.66 sec) h2o-32_2.inp -131.07999691054357 OK ( 1.63 sec) h2o-32_3.inp -131.07520911566399 OK ( 1.08 sec) h2o-32_4.inp -131.07520911521169 OK ( 8.39 sec) MoS.inp -2.99616182900092 OK ( 1.12 sec) n2.inp -4.86560729572791 OK ( 0.85 sec) s2.inp -4.83731808711857 OK ( 0.16 sec) ch2o_atprop.inp -5.81281420275334 OK ( 0.10 sec) MoS_atprop.inp -2.99616182900092 OK ( 1.14 sec) h2o-32_atprop.inp -131.08636939008761 OK ( 1.80 sec) co2_1.inp -8.55586246566686 OK ( 0.06 sec) co2_2.inp -8.55586246566685 OK ( 0.06 sec) co2_3.inp -8.55586246566685 OK ( 0.06 sec) si_kp1.inp -10.06358203475393 OK ( 1.27 sec) si_kp2.inp - OK ( 13.89 sec) <<< /workspace/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2020-12-05_12-33-03/tests/DFTB/regtest-nonscc (119 of 189) done in 44.00 sec Starting regression tests in /workspace/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2020-12-05_12-33-03/tests/QS/regtest-meta (128 of 189) >>> /workspace/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2020-12-05_12-33-03/tests/Fist/regtest-1-3 TNF2.inp -0.0277253995 OK ( 0.68 sec) TNF2_OPLS.inp -0.0322667243 OK ( 1.08 sec) H+.inp 0.016349647995117 OK ( 1.84 sec) ef.inp 0.000237442973528 OK ( 0.04 sec) h2o-32-g3x3-mult.inp -0.610881161775E+00 OK ( 0.54 sec) 1atom_multipole.inp 0.000000342644949 OK ( 0.19 sec) multipole_charge.inp -15.287642442896619 OK ( 0.12 sec) multipole_charge_check.inp -15.287641646632435 OK ( 0.10 sec) multipole_charge2.inp 6.596674009793626 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 ( 0.02 sec) multipole_dipole.inp -0.010818588952921 OK ( 0.01 sec) multipole_dipole_quadrupole.inp -0.002019442612467 OK ( 0.02 sec) multipole_quadrupole.inp -0.001005395772078 OK ( 0.03 sec) multipole_zero.inp 0.113890035603409 OK ( 0.04 sec) deca_ala_include.inp -0.103615090453E+01 OK ( 3.00 sec) multipole_ch_dip.dbg_f.inp -1.244734914782993 OK ( 4.61 sec) multipole_ch_dip.dbg_f_real.inp -1.244734653855536 OK ( 3.30 sec) multipole_ch_dip.dbg_f_rec.inp -1.245929487717433 OK ( 8.43 sec) multipole_ch_dip_qu.dbg_f.inp -0.425959838400947 OK ( 5.01 sec) multipole_ch_qu.dbg_f.inp -1.023163612537030 OK ( 4.24 sec) multipole_ch_qu.dbg_f_real.inp -1.023163702783034 OK ( 25.85 sec) multipole_ch_qu.dbg_f_rec.inp -1.084720514104788 OK ( 16.68 sec) multipole_charge.dbg_f.inp -0.448601140084368 OK ( 0.54 sec) multipole_charge.dbg_f_real.inp -0.445548301020534 OK ( 1.90 sec) multipole_charge.dbg_f_rec.inp -0.448621623307337 OK ( 0.54 sec) <<< /workspace/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2020-12-05_12-33-03/tests/Fist/regtest-1-3 (113 of 189) done in 90.00 sec Starting regression tests in /workspace/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2020-12-05_12-33-03/tests/QS/regtest-ot-refine-2 (129 of 189) >>> /workspace/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2020-12-05_12-33-03/tests/SE/regtest-4 4ring1.inp -596.99320480878248 OK ( 2.98 sec) 4ring2.inp -596.99253716692203 OK ( 3.16 sec) 5ring1.inp -747.21035426296555 OK ( 3.05 sec) 5ring2.inp -747.21035426296578 OK ( 3.08 sec) 5ring3.inp -747.20965558445766 OK ( 3.00 sec) 6ring1.inp -896.90110401254856 OK ( 2.92 sec) 6ring2.inp -896.90118006227090 OK ( 2.91 sec) 6ring3.inp -896.90058084917962 OK ( 2.90 sec) 6ring4.inp -896.90057395775602 OK ( 2.89 sec) 6ring5.inp -896.90289382793799 OK ( 2.87 sec) <<< /workspace/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2020-12-05_12-33-03/tests/SE/regtest-4 (121 of 189) done in 34.00 sec Starting regression tests in /workspace/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2020-12-05_12-33-03/tests/QS/regtest-gpw-2-1 (130 of 189) >>> /workspace/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2020-12-05_12-33-03/tests/QS/regtest-rtp-2 H2-emd_CN.inp -0.902239685594E+00 OK ( 4.00 sec) H2-emd_EM.inp -0.902240019370E+00 OK ( 6.13 sec) H2-emd_ETRS_PADE.inp -0.902240019418E+00 OK ( 4.38 sec) H2-rtp_CN.inp -0.90223968344468 OK ( 3.99 sec) H2-rtp_ETRS_PADE.inp -0.90223968349592 OK ( 3.84 sec) H2-emd_restart.inp -0.902240019418E+00 OK ( 4.33 sec) H2-emd_restart-1.inp -0.902241027707E+00 OK ( 2.38 sec) H2-rtp_restart.inp -0.90223968349592 OK ( 3.98 sec) H2-rtp_restart-1.inp -0.90223968361438 OK ( 1.90 sec) H2-rtp-efield.inp -0.82968796540246 OK ( 6.75 sec) H2-emd-efield.inp -0.894866854824E+00 OK ( 9.29 sec) H2-emd-efield-ramp.inp -0.886674608727E+00 OK ( 9.32 sec) H2-emd-efield-custom.inp -0.902238072012E+00 OK ( 9.02 sec) H2-rtp_ETRS_ARNOLDI.inp -0.90223968349551 OK ( 3.97 sec) H2-emd_ETRS_ARNOLDI.inp -17.08542701469671 OK ( 17.63 sec) <<< /workspace/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2020-12-05_12-33-03/tests/QS/regtest-rtp-2 (114 of 189) done in 98.00 sec Starting regression tests in /workspace/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2020-12-05_12-33-03/tests/QS/regtest-dft-vdw-corr-1 (131 of 189) >>> /workspace/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2020-12-05_12-33-03/tests/Fist/regtest-5-vib wat_freq.inp 1736.710173 OK ( 0.30 sec) wat_freq_norot.inp 1736.710173 OK ( 0.30 sec) wat_freq_freeze.inp -37.593284 OK ( 0.16 sec) wat_mode_sel.inp - OK ( 0.22 sec) wat_mode_sel_range.inp - OK ( 0.15 sec) wat_md_vib_init.inp 167.335749 OK ( 0.11 sec) ethene-vib-mode-sel-int.inp 0.005710 OK ( 0.55 sec) N3dye_geoopt.inp 0.5616272352 OK ( 81.70 sec) N3dye_vib_bfgs.inp 1503.827969 OK ( 19.76 sec) N3dye_vib_bfgs2.inp 1721.151830 OK ( 6.65 sec) N3dye_vib_inv_atoms.inp 1434.154489 OK ( 7.16 sec) N3dye_vib_restart_vec3.inp 1720.504985 OK ( 6.46 sec) N3dye_vib_restart_vec2.inp 1434.156631 OK ( 0.96 sec) N3dye_vib_restart_vec.inp 1720.504999 OK ( 6.65 sec) N3dye_vib_restart_vec4.inp 1720.506967 OK ( 0.93 sec) <<< /workspace/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2020-12-05_12-33-03/tests/Fist/regtest-5-vib (105 of 189) done in 138.00 sec Starting regression tests in /workspace/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2020-12-05_12-33-03/tests/QMMM/DFTB/regtest (132 of 189) >>> /workspace/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2020-12-05_12-33-03/tests/QMMM/DFTB/regtest wdim_scc.inp -4.07355023693330 OK ( 0.13 sec) wdim_nonscc.inp -4.10498450145550 OK ( 0.13 sec) wdimmc_scc.inp -4.07060757309577 OK ( 0.13 sec) wdimmc_nonscc.inp -4.10169797261566 OK ( 0.12 sec) epc_1.inp -4.07357205844602 OK ( 0.21 sec) epc_2.inp -4.07355023693330 OK ( 0.09 sec) epc_3.inp -4.10500910796088 OK ( 0.21 sec) epc_4.inp -4.07358020377115 OK ( 0.33 sec) fdeb_1.inp - OK ( 1.64 sec) fdeb_2.inp - OK ( 1.66 sec) fdeb_3.inp - OK ( 1.02 sec) fdeb_4.inp - OK ( 2.46 sec) fdeb_5.inp - OK ( 1.07 sec) fdeb_6.inp - OK ( 2.48 sec) fdeb_7.inp - OK ( 4.05 sec) <<< /workspace/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2020-12-05_12-33-03/tests/QMMM/DFTB/regtest (132 of 189) done in 22.00 sec Starting regression tests in /workspace/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2020-12-05_12-33-03/tests/QMMM/xTB/regtest (133 of 189) >>> /workspace/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2020-12-05_12-33-03/tests/QS/regtest-ot-refine-2 h2o_ot_chol_1.inp -17.09532117669218 OK ( 1.54 sec) h2o_ot_chol_diis_1.inp -17.13847256795216 OK ( 1.94 sec) h2o_ot_lwdn_1.inp -17.09607220197874 OK ( 1.53 sec) h2o_ot_lwdn_diis_1.inp -17.13832134601363 OK ( 1.89 sec) o2_ot_chol_1.inp -31.70785812512632 OK ( 1.96 sec) o2_ot_chol_diis_1.inp -31.82229826058808 OK ( 2.43 sec) o2_ot_lwdn_1.inp -31.70373819277470 OK ( 1.96 sec) o2_ot_lwdn_diis_1.inp -31.81621403029273 OK ( 2.37 sec) h2o_ot_precond_2.inp -15.99989407904095 OK ( 0.48 sec) h2o_ot_precond_3.inp -15.99989407904095 OK ( 0.50 sec) h2o_ot_precond_5.inp -15.99918948167226 OK ( 0.56 sec) h2o_ot_precond_6.inp -15.99918948167226 OK ( 0.56 sec) h2o_ot_precond_7.inp -15.97103079420196 OK ( 0.56 sec) h2o_ot_precond_8.inp -15.97103079420196 OK ( 0.57 sec) h2o_ot_precond_10.inp -16.03148125390915 OK ( 0.53 sec) h2o_ot_precond_11.inp -16.03148125390915 OK ( 0.56 sec) no_ot_precond_2.inp -24.42342773822942 OK ( 0.81 sec) no_ot_precond_3.inp -24.42342773822942 OK ( 0.80 sec) no_ot_precond_5.inp -24.52785846600652 OK ( 0.93 sec) no_ot_precond_6.inp -24.52785846600652 OK ( 0.96 sec) no_ot_precond_7.inp -24.50843741735983 OK ( 0.98 sec) no_ot_precond_8.inp -24.50843741735983 OK ( 0.96 sec) no_ot_precond_10.inp -24.51330398781546 OK ( 0.91 sec) no_ot_precond_11.inp -24.51330398781546 OK ( 0.90 sec) <<< /workspace/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2020-12-05_12-33-03/tests/QS/regtest-ot-refine-2 (129 of 189) done in 36.00 sec Starting regression tests in /workspace/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2020-12-05_12-33-03/tests/QS/regtest-cdft-4-1 (134 of 189) >>> /workspace/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2020-12-05_12-33-03/tests/QS/regtest-p-efield H2O-field-gopt.inp -16.82099420860842 OK ( 12.08 sec) H2O-field-gopt-lsd.inp -16.84348812829898 OK ( 20.71 sec) H2O-field.inp -15.90320150373311 OK ( 2.91 sec) H2O-field-lsd.inp -15.92914916395206 OK ( 5.26 sec) HF-field.inp -24.70767796237153 OK ( 42.54 sec) HF-field-gopt.inp -24.70292863028919 OK ( 119.80 sec) HF-field-debug.inp - OK ( 220.64 sec) HF-dfilter-debug.inp - OK ( 79.45 sec) HF-dfield-gopt.inp -24.70417205608787 OK ( 87.06 sec) HF-dfield.inp -24.70404339826452 OK ( 42.70 sec) HF-dfield-debug.inp - OK ( 128.99 sec) HF-loc-field.inp -24.70412191165784 OK ( 47.27 sec) HF-loc-field-gopt.inp -24.72100063320948 OK ( 139.17 sec) HF-loc-field-debug.inp - OK ( 107.42 sec) <<< /workspace/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2020-12-05_12-33-03/tests/QS/regtest-p-efield (24 of 189) done in 1062.00 sec Starting regression tests in /workspace/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2020-12-05_12-33-03/tests/QMMM/QS/regtest-4 (135 of 189) >>> /workspace/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2020-12-05_12-33-03/tests/QS/regtest-hirshfeld htest_1.inp -17.14603641519601 OK ( 1.82 sec) htest_2.inp -17.14603641519601 OK ( 1.81 sec) htest_3.inp -17.14603641519601 OK ( 1.91 sec) htest_4.inp -17.14603641519601 OK ( 1.76 sec) htest_5.inp -17.14603641519601 OK ( 1.71 sec) htest_6.inp -17.14603641519601 OK ( 2.35 sec) htest_7.inp -17.13771713041176 OK ( 2.37 sec) htest_8.inp -17.13771713041176 OK ( 2.39 sec) htest_9.inp -17.13771713041176 OK ( 3.06 sec) hlsd_1.inp -16.81101156813313 OK ( 3.48 sec) hlsd_2.inp -16.81101156813313 OK ( 4.58 sec) hlsd_3.inp -16.81101156813313 OK ( 3.35 sec) hlsd_4.inp -16.81101156813313 OK ( 3.43 sec) hlsd_5.inp -16.81101156813313 OK ( 4.11 sec) hlsd_6.inp -16.80070757658131 OK ( 4.80 sec) hlsd_7.inp -16.80070757658131 OK ( 4.75 sec) hlsd_8.inp -16.80070757658131 OK ( 5.76 sec) hlsd_9.inp -16.80070757658131 OK ( 5.69 sec) <<< /workspace/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2020-12-05_12-33-03/tests/QS/regtest-hirshfeld (125 of 189) done in 66.00 sec Starting regression tests in /workspace/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2020-12-05_12-33-03/tests/Fist/regtest-1-1 (136 of 189) >>> /workspace/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2020-12-05_12-33-03/tests/QMMM/QS/regtest-3 C4H10-qmmm-gauss-0.inp -27.99541166137156 OK ( 8.88 sec) C4H10-qmmm-gauss-1.inp -27.99615935897855 OK ( 4.43 sec) C4H10-qmmm-gauss-2.inp -14.5644203760 OK ( 4.22 sec) C4H10-qmmm-gauss-3.inp -16.28646466174818 OK ( 8.42 sec) C4H10-qmmm-gauss-4.inp -14.20640099563009 OK ( 8.53 sec) C4H10-qmmm-gauss-5.inp -14.20640099563045 OK ( 8.45 sec) C4H10-qmmm-gauss-6.inp -14.20640099562998 OK ( 8.44 sec) C4H10-qmmm-gauss-7.inp -14.93841856837074 OK ( 8.19 sec) C4H10-qmmm-gauss-9.inp -14.5593809076 OK ( 4.29 sec) C4H10-qmmm-gauss-10.inp -58.7819435511 OK ( 5.24 sec) C4H10-qmmm-gauss-11.inp -69.4186451942 OK ( 12.40 sec) C11H24-qmmm-gauss-0.inp -27.4305594836 OK ( 13.76 sec) sio2-qmmm-gauss-1.inp -487.25602648636425 OK ( 12.43 sec) sio2-qmmm-gauss-2.inp -487.31898448595410 OK ( 12.16 sec) sio2-qmmm-gauss-3.inp -488.02714102071297 OK ( 5.96 sec) constr.inp -28.2314151411 OK ( 27.28 sec) C4H10-qmmm-gauss-12.inp -14.20640099562998 OK ( 8.26 sec) constr_hb_mm.inp -30.72831524249861 OK ( 19.05 sec) constr_hb_qm.inp -30.55019251858446 OK ( 19.32 sec) water_3_dist.inp -0.171314409828E+02 OK ( 4.86 sec) <<< /workspace/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2020-12-05_12-33-03/tests/QMMM/QS/regtest-3 (97 of 189) done in 213.00 sec Starting regression tests in /workspace/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2020-12-05_12-33-03/tests/QS/regtest-chi-1 (137 of 189) >>> /workspace/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2020-12-05_12-33-03/tests/Fist/regtest-2 H2O-32_ewald.inp -0.611543935804E+00 OK ( 0.65 sec) H2O-32_PME.inp -0.611544181350E+00 OK ( 1.20 sec) H2O-32_SPME.inp -0.611545021294E+00 OK ( 0.60 sec) H2O-32_SPME_avg2.inp -0.605273198468E+00 OK ( 0.19 sec) H2O-32_SPME_res_1.inp -0.600749554011E+00 OK ( 0.20 sec) H2O-32_SPME_res_2.inp -0.589934803324E+00 OK ( 0.20 sec) H2O-32_SPME_res_3.inp -0.595881653299E+00 OK ( 0.21 sec) H2O-32_SPME_res_4.inp -0.608953026888E+00 OK ( 0.19 sec) H2O-32_NPT.inp -0.614523994245E+00 OK ( 0.63 sec) H2O-32_NPT_res_1.inp -0.597314905695E+00 OK ( 0.21 sec) H2O-32_NPT_res_2.inp -0.588376552563E+00 OK ( 0.64 sec) H2O-32_NPT_res_3.inp -0.601709162862E+00 OK ( 0.22 sec) H2O-32_NPT_res_4.inp -0.617383381810E+00 OK ( 0.20 sec) H2O-32_NPT_res_5.inp -0.614523994245E+00 OK ( 0.64 sec) water_IPBV.inp -0.774426618559E+01 OK ( 1.57 sec) water_IPBV_flex.inp -0.642809999235E+01 OK ( 1.34 sec) sod.inp 0.119421504330E+02 OK ( 0.31 sec) sod2.inp 0.119421504330E+02 OK ( 0.32 sec) H2O-32_SPME_fixed.inp -0.624623885392E+00 OK ( 2.11 sec) H2O-32_SPME_fixed_mol.inp -0.629346529701E+00 OK ( 2.17 sec) nacl_wat.inp -0.911029622425E+01 OK ( 6.72 sec) H2O-ST_debug.inp 0.000001981839 OK ( 15.02 sec) H2O-32_SPME_fixed_clv.inp -0.802202744326E-04 OK ( 0.83 sec) H2O-32_SPME_fixed_cross_clv.inp -0.452324222648E-02 OK ( 0.82 sec) H2O_cs_intra_debug.inp 0.00000000 OK ( 19.42 sec) H2O_cs_intra_debug.inp 0.00000157 OK ( 19.14 sec) H2O_cs_intra_geo_opt.inp -0.917699614533378 OK ( 3.38 sec) <<< /workspace/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2020-12-05_12-33-03/tests/Fist/regtest-2 (120 of 189) done in 90.00 sec Starting regression tests in /workspace/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2020-12-05_12-33-03/tests/Fist/regtest-14 (138 of 189) >>> /workspace/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2020-12-05_12-33-03/tests/QS/regtest-gpw-2-2 H2O-meta_kinds.inp -17.16166674842983 OK ( 30.31 sec) H2O-meta.inp -17.16168353866060 OK ( 30.00 sec) H2O-meta_res0.inp -17.16173774136894 OK ( 12.58 sec) H2O-meta_res1.inp -17.16200759021128 OK ( 6.99 sec) H2O-meta_res2.inp -17.16019189141377 OK ( 18.44 sec) H2O-meta_res3.inp -17.16211383662710 OK ( 18.12 sec) H2O-tpss.inp -34.47564039700799 OK ( 21.07 sec) H2O-tpss_new.inp -34.47564039700799 OK ( 17.77 sec) farming.inp - OK ( 18.36 sec) H2O-meta_coord.inp -0.171568202245E+02 OK ( 31.82 sec) H2O-meta_coord_1.inp -0.171612333222E+02 OK ( 17.31 sec) H2O-meta_coord_2.inp -0.171568200698E+02 OK ( 18.34 sec) <<< /workspace/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2020-12-05_12-33-03/tests/QS/regtest-gpw-2-2 (92 of 189) done in 247.00 sec Starting regression tests in /workspace/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2020-12-05_12-33-03/tests/Fist/regtest-10 (139 of 189) >>> /workspace/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2020-12-05_12-33-03/tests/QS/regtest-cdft-4-3 HeH-noconstraint.inp -3.01067446615106 OK ( 9.34 sec) HeH-cdft-newton-fd1.inp -2.432124886161986 OK ( 34.91 sec) HeH-cdft-md-newton-1-1.inp -2.438122049317777 OK ( 20.19 sec) HeH-cdft-md-broyden-5-1.inp -2.438121661479611 OK ( 27.23 sec) HeH-cdft-md-broyden-5-5.inp -2.438121661479611 OK ( 25.68 sec) HeH-mixed-cdft-md-newton-1-1.inp -2.435138966302556 OK ( 26.96 sec) <<< /workspace/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2020-12-05_12-33-03/tests/QS/regtest-cdft-4-3 (111 of 189) done in 147.00 sec Starting regression tests in /workspace/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2020-12-05_12-33-03/tests/QS/regtest-ot-refine (140 of 189) >>> /workspace/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2020-12-05_12-33-03/tests/QS/regtest-nmr-5 h2o-gapw-1.inp 0.458213E+03 OK ( 10.13 sec) h2o-gapw-3.inp 0.688564E+02 OK ( 9.59 sec) h2o-gapw-4.inp 0.427748E+03 OK ( 3.91 sec) o2-gapw-uks-1.inp 0.754484E+03 OK ( 22.29 sec) o2-gapw-uks-3.inp 0.106838E+04 OK ( 22.29 sec) o2-gapw-uks-4.inp 0.766170E+03 OK ( 8.56 sec) <<< /workspace/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2020-12-05_12-33-03/tests/QS/regtest-nmr-5 (122 of 189) done in 80.00 sec Starting regression tests in /workspace/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2020-12-05_12-33-03/tests/QS/regtest-cdft-1 (141 of 189) >>> /workspace/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2020-12-05_12-33-03/tests/NEB/regtest-4 NEB-MIXED.inp -25.75721892260920 OK ( 7.13 sec) 2gly_IT-NEB-CV.inp -1.78745287532426 OK ( 9.51 sec) 2gly_IT-NEB-CV-res.inp -1.79824935523049 OK ( 4.35 sec) UO2-2x2x2-CI-NEB-core-shell.inp -462.84379294831325 OK ( 20.36 sec) UO2-2x2x2-CI-NEB-core-shell-res.inp -462.84444346893628 OK ( 18.27 sec) <<< /workspace/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2020-12-05_12-33-03/tests/NEB/regtest-4 (127 of 189) done in 62.00 sec Starting regression tests in /workspace/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2020-12-05_12-33-03/tests/QMMM/SE/regtest_2 (142 of 189) >>> /workspace/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2020-12-05_12-33-03/tests/QS/regtest-ps-implicit-2-3 H2O_mixed_periodic_cuboidal.inp -17.23631232134919 OK ( 191.45 sec) H2O_mixed_periodic_cylindrical.inp -17.32193400042436 OK ( 79.92 sec) <<< /workspace/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2020-12-05_12-33-03/tests/QS/regtest-ps-implicit-2-3 (91 of 189) done in 273.00 sec Starting regression tests in /workspace/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2020-12-05_12-33-03/tests/QS/regtest-gapw-2 (143 of 189) >>> /workspace/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2020-12-05_12-33-03/tests/QMMM/xTB/regtest wdim_scc.inp -5.77017237051011 OK ( 0.24 sec) wdim_nonscc.inp -5.77017237051011 OK ( 0.23 sec) wdimmc_scc.inp -5.76659939309740 OK ( 0.23 sec) wdimmc_nonscc.inp -5.76659939309740 OK ( 0.24 sec) epc_1.inp -5.77019903377017 OK ( 0.30 sec) epc_2.inp -5.77017237051011 OK ( 0.19 sec) epc_3.inp -5.77019903377017 OK ( 0.32 sec) epc_4.inp -5.77021119370205 OK ( 0.49 sec) fdeb_1.inp - OK ( 1.95 sec) fdeb_2.inp - OK ( 1.95 sec) fdeb_3.inp - OK ( 1.27 sec) fdeb_4.inp - OK ( 2.60 sec) fdeb_5.inp - OK ( 1.21 sec) fdeb_6.inp - OK ( 2.66 sec) fdeb_7.inp - OK ( 4.23 sec) <<< /workspace/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2020-12-05_12-33-03/tests/QMMM/xTB/regtest (133 of 189) done in 25.00 sec Starting regression tests in /workspace/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2020-12-05_12-33-03/tests/QMMM/QS/regtest-2-erf (144 of 189) >>> /workspace/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2020-12-05_12-33-03/tests/Fist/regtest-1-1 Si_1000.inp -0.170183162315E+03 OK ( 0.34 sec) pot_input.inp 0.427871243040E-01 OK ( 0.07 sec) pot_bond.inp 0.183201063777E-01 OK ( 0.09 sec) pot_bend.inp 0.639901811696E-02 OK ( 0.09 sec) pot_ub.inp 0.295925973407E-02 OK ( 0.09 sec) pot_tor.inp 0.118778830725E-01 OK ( 0.09 sec) pot_onfo.inp -0.135101556757E-04 OK ( 0.10 sec) pot_onfo_elec.inp -0.135101556757E-04 OK ( 0.09 sec) gmax.inp -0.108299222629E+01 OK ( 0.21 sec) argon_wildcard.inp -0.209634929499E+00 OK ( 0.15 sec) argon_muc.inp -0.417066334171E+00 OK ( 1.49 sec) argon_muc-r.inp -0.419092358902E+00 OK ( 1.50 sec) argon.inp -0.211229963864E+00 OK ( 1.13 sec) argon_npt.inp -0.205974024480E+00 OK ( 1.17 sec) water_1.inp 0.374760458659E-02 OK ( 2.19 sec) water_1_res_1.inp 0.280676726224E-02 OK ( 0.26 sec) water_1_res_2.inp 0.906352439916E-02 OK ( 0.26 sec) water_1_res_3.inp 0.801094550498E-02 OK ( 0.25 sec) water_2.inp 0.268336530288E-02 OK ( 1.90 sec) water_2_rescaleF.inp 0.938701018854E+00 OK ( 2.09 sec) <<< /workspace/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2020-12-05_12-33-03/tests/Fist/regtest-1-1 (136 of 189) done in 22.00 sec Starting regression tests in /workspace/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2020-12-05_12-33-03/tests/QS/regtest-md-lgvregion (145 of 189) >>> /workspace/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2020-12-05_12-33-03/tests/Fist/regtest-14 argon-nve.inp -0.174623742212E+00 OK ( 1.19 sec) argon-nose.inp -0.169562375558E+00 OK ( 1.57 sec) argon-csvr.inp -0.170032262039E+00 OK ( 1.25 sec) argon-gle.inp -0.178882251343E+00 OK ( 1.44 sec) argon-gle_r.inp -0.170320310332E+00 OK ( 1.39 sec) water_mm3.inp 0.003534941656640 OK ( 0.01 sec) lamol.inp 0.808816509404E+00 OK ( 7.66 sec) imp_test_11.inp 0.804574647188983 OK ( 0.02 sec) imp_test_12.inp 0.804574647188983 OK ( 0.03 sec) imp_test_21.inp 0.804574647188983 OK ( 0.02 sec) imp_test_22.inp 0.804574647188983 OK ( 0.02 sec) opbend_test.inp 3.691532536434223 OK ( 0.03 sec) 11_exvdw_12_exei.inp 1.750198649929873 OK ( 0.04 sec) 11_exvdw_11_exei.inp -3.230293212724743 OK ( 0.04 sec) 12_exvdw_12_exei.inp 1.313453412771051 OK ( 0.04 sec) 12_exvdw_12_exei_list_1.inp -3.667038449883563 OK ( 0.04 sec) 12_exvdw_12_exei_list_1_check.inp -3.667038449883563 OK ( 0.04 sec) 12_exvdw_12_exei_list_2.inp 1.750198649929873 OK ( 0.04 sec) 12_exvdw_12_exei_list_2_c.inp 1.750198649929873 OK ( 0.04 sec) 12_exvdw_12_exei_list_empty.inp -3.230293212724743 OK ( 0.04 sec) H2O-1-fues.inp 0.015367750775911 OK ( 0.01 sec) ignore.inp -0.911636536623E-06 OK ( 0.10 sec) <<< /workspace/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2020-12-05_12-33-03/tests/Fist/regtest-14 (138 of 189) done in 24.00 sec Starting regression tests in /workspace/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2020-12-05_12-33-03/tests/QMMM/QS/regtest-2-swave (146 of 189) >>> /workspace/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2020-12-05_12-33-03/tests/QS/regtest-cdft-4-2 HeH-noconstraint.inp -3.01067446615106 OK ( 9.29 sec) HeH-cdft-newton-fd1backward.inp -2.80098785346895 OK ( 8.77 sec) HeH-cdft-newton-fd2.inp -2.71319787866124 OK ( 11.35 sec) HeH-cdft-newton-fd1central.inp -2.76357315490216 OK ( 11.16 sec) HeH-cdft-newton-ls-fd2backward.inp -2.44852045229337 OK ( 32.37 sec) HeH-cdft-newton-fd1backward-restjacobian.inp -2.80098856516549 OK ( 6.51 sec) HeH-cdft-newton-contls-fd2backward.inp -2.43211811931566 OK ( 40.69 sec) <<< /workspace/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2020-12-05_12-33-03/tests/QS/regtest-cdft-4-2 (118 of 189) done in 123.00 sec Starting regression tests in /workspace/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2020-12-05_12-33-03/tests/Fist/regtest-8 (147 of 189) >>> /workspace/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2020-12-05_12-33-03/tests/Fist/regtest-10 ar3_angvel_zero_000.inp -0.189300330270E-03 OK ( 0.17 sec) ar3_angvel_zero_001.inp -0.281894421237E-03 OK ( 0.21 sec) ar3_angvel_zero_002.inp -0.187969911467E-03 OK ( 0.17 sec) water_2_angvel_zero_000.inp 0.419276310080E-02 OK ( 0.20 sec) water_2_angvel_zero_001.inp 0.434526284501E-02 OK ( 0.23 sec) water_2_angvel_zero_002.inp 0.654998307196E-03 OK ( 0.19 sec) nh3-meta-0.inp 0.110355972496E+00 OK ( 1.70 sec) nh3-meta-1.inp 0.239548069118E-01 OK ( 1.75 sec) nh3-meta-2.inp 0.646119453300E-02 OK ( 1.75 sec) nh3-meta-3.inp 0.256487807803E-02 OK ( 1.73 sec) nh3-meta-4.inp 0.152944525815E-01 OK ( 3.33 sec) c60_pl_pl_angl1_restr.inp -0.148068455776E+02 OK ( 2.22 sec) c60_pl_pl_angl2_restr.inp -0.147676373113E+02 OK ( 2.21 sec) c60_meta_lagr.inp -0.146982914564E+02 OK ( 0.43 sec) 2gly_mtd_rp_dp_rmsd.inp -0.286918916536E+00 OK ( 2.37 sec) 2gly_mtd_rprmsd.inp -0.283975150003E+00 OK ( 2.30 sec) 2gly_mtd_dprmsd.inp -0.287254064957E+00 OK ( 2.28 sec) <<< /workspace/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2020-12-05_12-33-03/tests/Fist/regtest-10 (139 of 189) done in 30.00 sec Starting regression tests in /workspace/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2020-12-05_12-33-03/tests/QS/regtest-cdft-2 (148 of 189) >>> /workspace/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2020-12-05_12-33-03/tests/QS/regtest-dm-ls-scf-1 H2-big-1.inp -27.808422055039291 OK ( 11.41 sec) H2-big-2.inp -27.808422055526414 OK ( 11.29 sec) H2-big-3.inp -27.808586398678514 OK ( 11.22 sec) H2-big-4.inp -27.808505168773511 OK ( 10.94 sec) H2-big-5.inp -18.233645147453284 OK ( 4.09 sec) H2-big-6.inp -18.233645147453284 OK ( 3.76 sec) H2-big-7.inp -27.808422055039284 OK ( 21.25 sec) H2-big-8.inp -27.808422055039291 OK ( 15.06 sec) H2-big-9.inp -27.808395635729635 OK ( 10.59 sec) H2-big-10.inp -27.861569111487018 OK ( 56.96 sec) H2-big-11.inp -27.861590423253549 OK ( 112.81 sec) H2-big-12.inp -27.808422055039291 OK ( 11.23 sec) H2O-32-se-ls-2.inp -91.844809918019422 OK ( 4.57 sec) H2-big-nimages.inp -27.808422055039291 OK ( 11.14 sec) H2O-32-dftb-ls-2.inp -32.574187281046825 OK ( 0.81 sec) H2O-32-dftb-ls-2-2.inp -32.566467816537362 OK ( 3.37 sec) H2O-32-dftb-ls-3.inp -65.156508566365318 OK ( 0.81 sec) <<< /workspace/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2020-12-05_12-33-03/tests/QS/regtest-dm-ls-scf-1 (89 of 189) done in 308.00 sec Starting regression tests in /workspace/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2020-12-05_12-33-03/tests/QS/regtest-almo-eda (149 of 189) >>> /workspace/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2020-12-05_12-33-03/tests/QMMM/SE/regtest_2 nh3_g4x6_excl_mm.inp -0.913069017786E+01 OK ( 1.26 sec) nh3_g4x6_excl_qm.inp -0.913127863162E+01 OK ( 1.37 sec) water_colv_excl_mm.inp -0.128071776255E+02 OK ( 1.33 sec) water_colv_excl_qm.inp -0.128078086386E+02 OK ( 1.25 sec) water_fixd_excl_mm.inp -0.128094856912E+02 OK ( 1.02 sec) water_fixd_excl_qm.inp -0.128087667071E+02 OK ( 1.28 sec) water_g3x3_excl_mm.inp -0.128057061878E+02 OK ( 1.14 sec) water_g3x3_excl_qm.inp -0.128090813557E+02 OK ( 1.25 sec) Si_tersoff_qmmm.inp -3418.06809308958782 OK ( 13.66 sec) <<< /workspace/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2020-12-05_12-33-03/tests/QMMM/SE/regtest_2 (142 of 189) done in 28.00 sec Starting regression tests in /workspace/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2020-12-05_12-33-03/tests/Fist/regtest-gauss (150 of 189) >>> /workspace/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2020-12-05_12-33-03/tests/Fist/regtest-gauss gsscs-gsscs.inp -0.157193249321371 OK ( 0.01 sec) gss-gsscs.inp -0.178953914220066 OK ( 0.01 sec) gss-gss.inp -0.141427140569007 OK ( 0.01 sec) gss-pntcs.inp -0.166636417376163 OK ( 0.01 sec) pntcs-gsscs.inp -0.206348926910702 OK ( 0.01 sec) pntcs-pntcs.inp -0.202570939121215 OK ( 0.01 sec) pnt-gsscs.inp -0.213789292944910 OK ( 0.01 sec) pnt-gss.inp -0.191065289715061 OK ( 0.01 sec) pnt-pntcs.inp -0.206857725628395 OK ( 0.01 sec) pnt-pnt.inp -0.205901899421172 OK ( 0.01 sec) gcd.gcd.inp -0.237489897094127 OK ( 0.01 sec) gcd.pcd.inp -0.210803365501400 OK ( 0.01 sec) gc_.gcd.inp -0.195304427242750 OK ( 0.01 sec) gc_.gq_.inp -0.240496263356152 OK ( 0.01 sec) gc_.pcd.inp -0.186788602367862 OK ( 0.01 sec) g_d.g_d.inp 0.002890736790409 OK ( 0.01 sec) g_d.p_d.inp 0.001676117356686 OK ( 0.01 sec) pcd.gcd.inp -0.210803365501400 OK ( 0.01 sec) pcd.pcd.inp -0.247802765044786 OK ( 0.01 sec) pc_.gcd.inp -0.186788602367862 OK ( 0.01 sec) pc_.gq_.inp -0.212546527552354 OK ( 0.01 sec) pc_.pcd.inp -0.190337985083343 OK ( 0.01 sec) pc_.pq_.inp -0.251871329336476 OK ( 0.01 sec) p_d.g_d.inp 0.001676117356686 OK ( 0.01 sec) p_d.p_d.inp 0.003912081049702 OK ( 0.01 sec) <<< /workspace/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2020-12-05_12-33-03/tests/Fist/regtest-gauss (150 of 189) done in 10.00 sec Starting regression tests in /workspace/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2020-12-05_12-33-03/tests/SE/regtest-3-3 (151 of 189) >>> /workspace/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2020-12-05_12-33-03/tests/QMMM/QS/regtest-2-erf H2O-qmmm-gauss-14-geep-2.inp -12.90417644796132 OK ( 0.99 sec) H2O-qmmm-gauss-14-geep-3.inp -12.90712061195513 OK ( 1.01 sec) H2O-qmmm-gauss-14-geep-4.inp -12.90733560861445 OK ( 0.98 sec) H2O-qmmm-gauss-14-geep-5.inp -12.92642686633616 OK ( 0.99 sec) H2O-qmmm-gauss-14-geep-6.inp -12.92230602229929 OK ( 1.06 sec) H2O-qmmm-gauss-14-geep-7.inp -12.91849696653133 OK ( 1.04 sec) H2O-qmmm-gauss-14-geep-8.inp -12.91621682584141 OK ( 1.03 sec) H2O-qmmm-gauss-14-geep-9.inp -12.91437166178052 OK ( 1.05 sec) H2O-qmmm-gauss-14-geep-10.inp -12.91328069125532 OK ( 1.06 sec) H2O-qmmm-gauss-14-geep-11.inp -12.91297474164520 OK ( 1.06 sec) H2O-qmmm-gauss-14-geep-12.inp -12.91332340554817 OK ( 1.17 sec) H2O-qmmm-gauss-14-geep-13.inp -12.91325023093019 OK ( 1.21 sec) H2O-qmmm-gauss-14-geep-14.inp -12.91299456138502 OK ( 1.52 sec) H2O-qmmm-gauss-14-geep-15.inp -12.91325018773295 OK ( 4.61 sec) H2O-qmmm-gauss-14-geep-16.inp -12.91325925146000 OK ( 4.60 sec) H2O-qmmm-gauss-14-geep-17.inp -12.91336718381622 OK ( 4.88 sec) H2O-qmmm-gauss-14-geep-18.inp -12.91336753630966 OK ( 6.40 sec) <<< /workspace/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2020-12-05_12-33-03/tests/QMMM/QS/regtest-2-erf (144 of 189) done in 42.00 sec Starting regression tests in /workspace/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2020-12-05_12-33-03/tests/QS/regtest-epr-2 (152 of 189) >>> /workspace/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2020-12-05_12-33-03/tests/QMMM/QS/regtest-image Cu-H2-qmmm-image-1.inp -1.11673069976304 OK ( 22.85 sec) Cu-H2-qmmm-image-1-gpw.inp -1.11673069976293 OK ( 24.50 sec) Cu-H2-qmmm-image-2.inp -1.15440438005045 OK ( 23.32 sec) Cu-H2-qmmm-image-3.inp -1.11673069976311 OK ( 38.12 sec) Cu-H2-qmmm-image-4.inp -1.11520145054565 OK ( 7.70 sec) <<< /workspace/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2020-12-05_12-33-03/tests/QMMM/QS/regtest-image (126 of 189) done in 120.00 sec Starting regression tests in /workspace/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2020-12-05_12-33-03/tests/QS/regtest-ot-1-vib (153 of 189) >>> /workspace/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2020-12-05_12-33-03/tests/QS/regtest-lrigpw H2He_tz2p_lri.inp -3.85505731283976 OK ( 42.44 sec) H2_tz2p_lri_diag.inp -1.05776908391227 OK ( 13.95 sec) H2_tz2p_lri_ot.inp -1.10263848158133 OK ( 13.20 sec) O2_opt_lribas.inp 0.0001055025 OK ( 16.60 sec) O2_opt_lribas_contract.inp 0.0107132670 OK ( 16.16 sec) O2_debug_ints.inp - OK ( 13.75 sec) H2O_lri_stress.inp -17.14960221355942 OK ( 9.91 sec) H2O_lri_inv_autoselect.inp -17.14529622380676 OK ( 4.67 sec) H2O_lri_shg.inp -10.25090613732713 OK ( 6.60 sec) H2O_lri_molopt.inp -17.16068977820845 OK ( 51.93 sec) H2O_lri_ppl.inp 0.00096169 OK ( 50.51 sec) <<< /workspace/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2020-12-05_12-33-03/tests/QS/regtest-lrigpw (100 of 189) done in 245.00 sec Starting regression tests in /workspace/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2020-12-05_12-33-03/tests/QS/regtest-all-electron (154 of 189) >>> /workspace/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2020-12-05_12-33-03/tests/QMMM/QS/regtest-4 crys_per_qmmm.inp -0.08375440741138 OK ( 9.07 sec) crys_per_qmmm_anal.inp -0.03306937253926 OK ( 8.26 sec) crys_per_qmmm_spln.inp -0.03306936689191 OK ( 8.60 sec) crys_per_qmmm_none.inp -0.08375440741158 OK ( 5.31 sec) acn-qmmm-re.inp -14.78512402427827 OK ( 3.43 sec) acn-conn-1.inp -291.98859227596500 OK ( 12.47 sec) wat_nacl.inp -16.691503876245207 OK ( 12.05 sec) <<< /workspace/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2020-12-05_12-33-03/tests/QMMM/QS/regtest-4 (135 of 189) done in 63.00 sec Starting regression tests in /workspace/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2020-12-05_12-33-03/tests/FARMING/regtest-1 (155 of 189) >>> /workspace/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2020-12-05_12-33-03/tests/QS/regtest-chi-1 H2O-chi-gpw-1.inp 0.212696E+03 OK ( 11.24 sec) H2O-chi-gpw-2.inp 0.212696E+03 OK ( 11.11 sec) O2-uks-chi-gpw-1.inp 0.102373E+03 OK ( 18.03 sec) O2-uks-chi-gpw-2.inp 0.102373E+03 OK ( 18.66 sec) <<< /workspace/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2020-12-05_12-33-03/tests/QS/regtest-chi-1 (137 of 189) done in 61.00 sec Starting regression tests in /workspace/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2020-12-05_12-33-03/tests/FE/regtest-1 (156 of 189) >>> /workspace/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2020-12-05_12-33-03/tests/QMMM/QS/regtest-2-swave H2O-qmmm-gauss-14-geep-2.inp -12.90734521130154 OK ( 1.02 sec) H2O-qmmm-gauss-14-geep-3.inp -12.91283408329367 OK ( 1.03 sec) H2O-qmmm-gauss-14-geep-4.inp -12.91058208429831 OK ( 0.99 sec) H2O-qmmm-gauss-14-geep-5.inp -12.94682754744067 OK ( 1.03 sec) H2O-qmmm-gauss-14-geep-6.inp -12.92452860733210 OK ( 1.01 sec) H2O-qmmm-gauss-14-geep-7.inp -12.92123918723888 OK ( 1.04 sec) H2O-qmmm-gauss-14-geep-8.inp -12.91960951301398 OK ( 1.06 sec) H2O-qmmm-gauss-14-geep-9.inp -12.91867786990624 OK ( 1.03 sec) H2O-qmmm-gauss-14-geep-10.inp -12.91834967974049 OK ( 1.07 sec) H2O-qmmm-gauss-14-geep-11.inp -12.91820135888066 OK ( 1.12 sec) H2O-qmmm-gauss-14-geep-12.inp -12.91847144760113 OK ( 1.08 sec) H2O-qmmm-gauss-14-geep-13.inp -12.91841635716511 OK ( 1.11 sec) H2O-qmmm-gauss-14-geep-14.inp -12.91812153531944 OK ( 1.18 sec) H2O-qmmm-gauss-14-geep-15.inp -12.91839103491299 OK ( 1.30 sec) H2O-qmmm-gauss-14-geep-16.inp -12.91855954616842 OK ( 1.60 sec) H2O-qmmm-gauss-14-geep-17.inp -12.91861259601989 OK ( 2.08 sec) H2O-qmmm-gauss-14-geep-18.inp -12.91839462799045 OK ( 12.51 sec) <<< /workspace/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2020-12-05_12-33-03/tests/QMMM/QS/regtest-2-swave (146 of 189) done in 39.00 sec Starting regression tests in /workspace/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2020-12-05_12-33-03/tests/Fist/regtest-9 (157 of 189) >>> /workspace/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2020-12-05_12-33-03/tests/QS/regtest-ot-refine h2o_ot_refine_1.inp -17.15555830623750 OK ( 3.82 sec) h2o_ot_refine_2.inp -17.09533893327908 OK ( 3.81 sec) h2o_ot_refine_diis_1.inp -17.16034285286432 OK ( 4.49 sec) h2o_ot_refine_diis_2.inp -17.13286784415032 OK ( 4.41 sec) o2_ot_refine_1.inp -31.50322326962601 OK ( 6.34 sec) o2_ot_refine_2.inp -31.29867256671336 OK ( 6.28 sec) o2_ot_refine_diis_1.inp -31.68975974949759 OK ( 7.39 sec) o2_ot_refine_diis_2.inp -31.26277230138913 OK ( 7.46 sec) ethylene_l1_loc.inp 0.4063601640E+02 OK ( 8.49 sec) o2_ot_refine_roks.inp -31.23722653728792 OK ( 6.17 sec) <<< /workspace/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2020-12-05_12-33-03/tests/QS/regtest-ot-refine (140 of 189) done in 63.00 sec Starting regression tests in /workspace/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2020-12-05_12-33-03/tests/QS/regtest-ot-refine-3 (158 of 189) >>> /workspace/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2020-12-05_12-33-03/tests/Fist/regtest-8 G87.inp -0.145433971013E+01 OK ( 6.83 sec) G87_2.inp -0.145433971013E+01 OK ( 6.81 sec) G96.inp -0.136974966200E+01 OK ( 6.92 sec) G96_ei_scale.inp -0.145768067252E+01 OK ( 6.88 sec) water.inp -0.217671791224E-04 OK ( 2.97 sec) water_vel.inp 0.326955141887E-03 OK ( 3.02 sec) water_2.inp 0.210987116850E-02 OK ( 3.01 sec) <<< /workspace/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2020-12-05_12-33-03/tests/Fist/regtest-8 (147 of 189) done in 40.00 sec Starting regression tests in /workspace/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2020-12-05_12-33-03/tests/Fist/regtest-11 (159 of 189) >>> /workspace/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2020-12-05_12-33-03/tests/SE/regtest-3-3 wfn_ex1.inp -636.12635377880895 OK ( 2.92 sec) wfn_ex2.inp -636.12635360967897 OK ( 2.72 sec) wfn_ex3.inp -636.12635356503904 OK ( 3.10 sec) wfn_ex4.inp -636.12635359101091 OK ( 3.38 sec) H2O-4.inp -636.04298707893395 OK ( 4.74 sec) LiH.inp 1.04528094398E+01 OK ( 3.34 sec) <<< /workspace/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2020-12-05_12-33-03/tests/SE/regtest-3-3 (151 of 189) done in 23.00 sec Starting regression tests in /workspace/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2020-12-05_12-33-03/tests/QS/regtest-rtp-1 (160 of 189) >>> /workspace/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2020-12-05_12-33-03/tests/FARMING/regtest-1 farming-1.inp - OK ( 1.70 sec) farming-2.inp - OK ( 1.67 sec) farming-3.inp - OK ( 1.64 sec) farming-4.inp - OK ( 1.66 sec) farming-5.inp - OK ( 1.75 sec) farming-6.inp - OK ( 1.40 sec) farming-7.inp - OK ( 1.59 sec) farming-8.inp - OK ( 1.62 sec) farming-9.inp - OK ( 0.38 sec) <<< /workspace/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2020-12-05_12-33-03/tests/FARMING/regtest-1 (155 of 189) done in 17.00 sec Starting regression tests in /workspace/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2020-12-05_12-33-03/tests/Fist/regtest-13 (161 of 189) >>> /workspace/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2020-12-05_12-33-03/tests/QS/regtest-cdft-2 HeH-noconstraint.inp -3.01067446615106 OK ( 9.32 sec) He+-noconstraint.inp -2.05007934458407 OK ( 1.26 sec) H-noconstraint.inp -0.45734465780303 OK ( 1.39 sec) HeH-cdft-1.inp 1.200733561962 OK ( 1.37 sec) HeH-cdft-2.inp 1.599542796625 OK ( 1.54 sec) HeH-cdft-3.inp 1.415849431284 OK ( 1.40 sec) HeH-cdft-4.inp 1.707100731286 OK ( 1.49 sec) HeH-cdft-9.inp 0.000000000000 OK ( 1.60 sec) HeH-cdft-5.inp 0.1451730892930 OK ( 4.68 sec) HeH-cdft-6.inp 0.1451730892930 OK ( 4.58 sec) HeH-cdft-7.inp 0.1451730892930 OK ( 4.48 sec) HeH-cdft-8.inp 1.415849431284 OK ( 1.34 sec) HeH-cdft-10.inp 0.000000000000 OK ( 1.61 sec) <<< /workspace/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2020-12-05_12-33-03/tests/QS/regtest-cdft-2 (148 of 189) done in 42.00 sec Starting regression tests in /workspace/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2020-12-05_12-33-03/tests/QS/regtest-nmr-3 (162 of 189) >>> /workspace/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2020-12-05_12-33-03/tests/Fist/regtest-9 H2O-32_NVT_CSVR_globF.inp -0.594494369558E+00 OK ( 0.99 sec) H2O-32_NVT_CSVR_glob.inp -0.606158760439E+00 OK ( 0.57 sec) H2O-32_NVT_CSVR_globR.inp -0.594494370364E+00 OK ( 0.53 sec) H2O-32_NVT_CSVR_massF.inp -0.403115665698E+00 OK ( 1.09 sec) H2O-32_NVT_CSVR_mass.inp -0.441280362084E+00 OK ( 0.74 sec) H2O-32_NVT_CSVR_massR.inp -0.403115665698E+00 OK ( 0.60 sec) H2O-32_NVT_CSVR_molF.inp -0.606477300601E+00 OK ( 1.03 sec) H2O-32_NVT_CSVR_mol.inp -0.608903932690E+00 OK ( 0.58 sec) H2O-32_NVT_CSVR_molR.inp -0.606477301121E+00 OK ( 0.54 sec) H2O-32_NPT_CVSR.inp -0.599486060226E+00 OK ( 0.66 sec) H2O-32_NPT_CVSR_R.inp -0.603458129778E+00 OK ( 0.60 sec) H2O-32_NPT_CVSR_NOSE.inp -0.598703932963E+00 OK ( 0.68 sec) H2O-32_NPT_CVSR_NOSE_R.inp -0.609158139561E+00 OK ( 0.61 sec) <<< /workspace/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2020-12-05_12-33-03/tests/Fist/regtest-9 (157 of 189) done in 15.00 sec Starting regression tests in /workspace/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2020-12-05_12-33-03/tests/NEB/regtest-2 (163 of 189) >>> /workspace/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2020-12-05_12-33-03/tests/QS/regtest-cdft-4-1 HeH-noconstraint.inp -3.01067446615106 OK ( 9.58 sec) HeH-cdft-secant.inp -2.43380161367021 OK ( 13.72 sec) HeH-cdft-broyden-bt1.inp -2.43247404298201 OK ( 23.14 sec) HeH-cdft-broyden-bt2.inp -2.43226496743143 OK ( 22.60 sec) HeH-cdft-broyden-bt1explicit.inp -2.43270790311536 OK ( 15.94 sec) <<< /workspace/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2020-12-05_12-33-03/tests/QS/regtest-cdft-4-1 (134 of 189) done in 87.00 sec Starting regression tests in /workspace/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2020-12-05_12-33-03/tests/QS/regtest-cdft-3-1 (164 of 189) >>> /workspace/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2020-12-05_12-33-03/tests/QS/regtest-cdft-1 water-noconstraint.inp -17.09249024668601 OK ( 14.02 sec) water-cdft-1.inp 7.980507208154 OK ( 1.94 sec) water-cdft-2.inp 7.980507208154 OK ( 1.96 sec) water-cdft-3.inp 7.980507208154 OK ( 2.05 sec) water-cdft-4.inp 7.980507208154 OK ( 2.01 sec) water-cdft-5.inp 7.980507208154 OK ( 2.00 sec) water-cdft-6.inp 7.980507208154 OK ( 1.92 sec) water-cdft-9.inp 9.993315307080 OK ( 39.53 sec) water-cdft-7.inp 7.895327942825 OK ( 2.00 sec) water-cdft-8.inp 7.980463707323 OK ( 2.09 sec) <<< /workspace/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2020-12-05_12-33-03/tests/QS/regtest-cdft-1 (141 of 189) done in 75.00 sec Starting regression tests in /workspace/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2020-12-05_12-33-03/tests/QS/regtest-mom-1 (165 of 189) >>> /workspace/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2020-12-05_12-33-03/tests/QS/regtest-gapw-3 CO.inp -113.27555193628869 OK ( 28.08 sec) CO_xastpxhh.inp -103.60211898340869 OK ( 79.53 sec) CO_xastpval.inp -113.27555193676110 OK ( 3.97 sec) CO_xastpxhh_loclist.inp -89.94440214360128 OK ( 14.70 sec) CO_xes_core1homo0.inp -112.77416154443689 OK ( 37.72 sec) CO_xes_core0.5.inp -103.51266887220287 OK ( 73.08 sec) <<< /workspace/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2020-12-05_12-33-03/tests/QS/regtest-gapw-3 (108 of 189) done in 240.00 sec Starting regression tests in /workspace/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2020-12-05_12-33-03/tests/NEB/regtest-1 (166 of 189) >>> /workspace/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2020-12-05_12-33-03/tests/Fist/regtest-11 H2O-32_NVT_CSVR_gen1.inp -0.609208076083E+00 OK ( 0.56 sec) H2O-32_NVT_CSVR_gen2.inp -0.532133592588E+00 OK ( 0.56 sec) H2O-32_NVT_CSVR_gen3.inp -0.500113893497E+00 OK ( 0.54 sec) H2O-32_NVT_NOSE_gen_noCNS0.inp -0.492823650978E+00 OK ( 0.53 sec) H2O-32_NVT_CSVR_gen_noCNS1.inp -0.509272888286E+00 OK ( 0.57 sec) H2O-32_NVT_CSVR_gen_noCNS1_R.inp -0.458244617541E+00 OK ( 0.53 sec) H2O-32_NVT_CSVR_gen_noCNS2.inp -0.505086327342E+00 OK ( 0.62 sec) H2O-32_NVT_CSVR_gen_noCNS2_R.inp -0.448996689945E+00 OK ( 0.54 sec) H2O-32_NVT_NOSE_gen_noCNS1.inp -0.495791635301E+00 OK ( 0.58 sec) H2O-32_NVT_NOSE_gen_noCNS1_R.inp -0.494111874054E+00 OK ( 0.54 sec) H2O-32_NVT_NOSE_gen_noCNS2.inp -0.484511068410E+00 OK ( 0.60 sec) H2O-32_NVT_NOSE_gen_noCNS2_R.inp -0.470407397710E+00 OK ( 0.60 sec) H2O-32_NVT_CSVR_gen_noCNS3.inp -0.505086327342E+00 OK ( 0.53 sec) <<< /workspace/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2020-12-05_12-33-03/tests/Fist/regtest-11 (159 of 189) done in 13.00 sec Starting regression tests in /workspace/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2020-12-05_12-33-03/tests/QS/regtest-pao-3 (167 of 189) >>> /workspace/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2020-12-05_12-33-03/tests/QS/regtest-dft-vdw-corr-1 ch4-ch4-gpw-vdw.inp -16.132333052113626 OK ( 22.23 sec) dftd2_t1.inp -0.00291071418172 OK ( 1.62 sec) dftd2_t2.inp -0.00000858060151 OK ( 0.09 sec) dftd2_t3.inp -0.00013165830869 OK ( 0.10 sec) dftd2_t4.inp -0.02785607360072 OK ( 14.64 sec) dftd3_t1.inp -0.00147685198763 OK ( 1.73 sec) dftd3_t2.inp -0.00006284604445 OK ( 0.22 sec) dftd3_t3.inp -0.00021588485204 OK ( 1.14 sec) dftd3src1.inp -0.02610167828267 OK ( 21.33 sec) dftd3src2.inp -0.01190472610032 OK ( 52.02 sec) <<< /workspace/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2020-12-05_12-33-03/tests/QS/regtest-dft-vdw-corr-1 (131 of 189) done in 119.00 sec Starting regression tests in /workspace/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2020-12-05_12-33-03/tests/optimize_input/regtest-1 (168 of 189) >>> /workspace/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2020-12-05_12-33-03/tests/QS/regtest-md-lgvregion langevin_regions-1.inp -34.28350497030367 OK ( 8.50 sec) langevin_regions-2.inp -34.29678091855070 OK ( 8.25 sec) langevin_regions-3.inp -34.28350497030367 OK ( 8.44 sec) langevin_regions-4.inp -34.28727330165425 OK ( 8.64 sec) langevin_regions-5.inp -34.36743843099454 OK ( 9.65 sec) langevin_regions-6.inp -34.36335813031148 OK ( 9.61 sec) langevin_regions-7.inp -34.37404120268289 OK ( 9.70 sec) <<< /workspace/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2020-12-05_12-33-03/tests/QS/regtest-md-lgvregion (145 of 189) done in 66.00 sec Starting regression tests in /workspace/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2020-12-05_12-33-03/tests/QS/regtest-spin-spin-1 (169 of 189) >>> /workspace/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2020-12-05_12-33-03/tests/optimize_input/regtest-1 argon-ref.inp - OK ( 0.12 sec) driver.inp 0.1072347063760515E+03 OK ( 0.44 sec) driver-restart.inp 0.1076965059321589E+03 OK ( 0.81 sec) driver-stride.inp 0.1072343388958499E+03 OK ( 0.24 sec) <<< /workspace/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2020-12-05_12-33-03/tests/optimize_input/regtest-1 (168 of 189) done in 4.00 sec Starting regression tests in /workspace/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2020-12-05_12-33-03/tests/QS/regtest-properties/resp (170 of 189) >>> /workspace/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2020-12-05_12-33-03/tests/QS/regtest-gapw-2 Li-ROKS.inp -7.33891040994158 OK ( 6.22 sec) NO2-ROKS.inp -203.77833570926848 OK ( 18.69 sec) C-levelshift.inp -37.44694658477965 OK ( 7.04 sec) H2-pbe-restart-run.inp -0.60698327541572 OK ( 34.20 sec) H2-pbe-restart-rerun.inp -0.60698327541578 OK ( 6.59 sec) <<< /workspace/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2020-12-05_12-33-03/tests/QS/regtest-gapw-2 (143 of 189) done in 76.00 sec Starting regression tests in /workspace/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2020-12-05_12-33-03/tests/QS/regtest-nmr-2 (171 of 189) >>> /workspace/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2020-12-05_12-33-03/tests/QS/regtest-ot-refine-3 h2o_ot_lwdn_on_the_fly_l1.inp -17.13045715683766 OK ( 2.67 sec) h2o_ot_poly_on_the_fly_l1.inp -17.13045715683765 OK ( 2.81 sec) o2_ot_lwdn_on_the_fly_l1.inp -31.70815200232902 OK ( 3.66 sec) o2_ot_poly_on_the_fly_l1.inp -31.70815200232902 OK ( 3.67 sec) h2o_ot_refine_3.inp -17.08884672065215 OK ( 1.60 sec) h2o_ot_refine_4.inp -17.11857283464191 OK ( 1.56 sec) o2_ot_refine_3.inp -31.60858514413053 OK ( 2.05 sec) o2_ot_refine_4.inp -31.58768162895353 OK ( 2.01 sec) h2o_ot_precond_1.inp -16.05766867329450 OK ( 0.68 sec) h2o_ot_precond_2.inp -16.06790080254981 OK ( 0.56 sec) h2o_ot_precond_3.inp -16.02559849783377 OK ( 0.68 sec) h2o_ot_precond_4.inp -15.85782186391540 OK ( 0.56 sec) <<< /workspace/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2020-12-05_12-33-03/tests/QS/regtest-ot-refine-3 (158 of 189) done in 28.00 sec Starting regression tests in /workspace/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2020-12-05_12-33-03/tests/SE/regtest-3-1 (172 of 189) >>> /workspace/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2020-12-05_12-33-03/tests/QS/regtest-epr-2 NO2-EPR-1.inp -0.344563E-02 OK ( 16.44 sec) NO2-EPR-2.inp -0.252817E-02 OK ( 10.72 sec) NO2-EPR-3.inp -0.358602E-02 OK ( 11.83 sec) <<< /workspace/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2020-12-05_12-33-03/tests/QS/regtest-epr-2 (152 of 189) done in 41.00 sec Starting regression tests in /workspace/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2020-12-05_12-33-03/tests/Fist/regtest-field (173 of 189) >>> /workspace/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2020-12-05_12-33-03/tests/Fist/regtest-13 pc-222.inp -0.176219641248E+02 OK ( 17.70 sec) check_ex_14.inp 0.005020140884419 OK ( 0.10 sec) test_ex_14.inp 0.005020140884419 OK ( 0.10 sec) si_muc_cell_opt.inp -2.7222286209 OK ( 0.12 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/minimal/sdbg/TEST-minimal-sdbg-2020-12-05_12-33-03/tests/Fist/regtest-13 (161 of 189) done in 22.00 sec Starting regression tests in /workspace/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2020-12-05_12-33-03/tests/FE/regtest-3 (174 of 189) >>> /workspace/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2020-12-05_12-33-03/tests/QS/regtest-pao-3 He_ref.inp -2.889334869153416 OK ( 4.48 sec) He_pao_initguess_exp.inp -2.888972913350858 OK ( 2.34 sec) He_pao_initguess_fock.inp -2.888972913350858 OK ( 2.26 sec) He_pao_initguess_rotinv.inp -2.888972913350858 OK ( 2.27 sec) He_pao_initguess_gth.inp -2.888972913350858 OK ( 2.25 sec) <<< /workspace/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2020-12-05_12-33-03/tests/QS/regtest-pao-3 (167 of 189) done in 17.00 sec Starting regression tests in /workspace/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2020-12-05_12-33-03/tests/QS/regtest-optbas (175 of 189) >>> /workspace/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2020-12-05_12-33-03/tests/NEB/regtest-1 2gly_B-NEB.inp -0.25722568775253 OK ( 4.17 sec) 2gly_CI-NEB.inp -0.18925537289846 OK ( 4.00 sec) 2gly_EB-NEB.inp 49.32408422891447 OK ( 4.03 sec) 2gly_IT-NEB.inp 0.38518828458658 OK ( 3.39 sec) <<< /workspace/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2020-12-05_12-33-03/tests/NEB/regtest-1 (166 of 189) done in 18.00 sec Starting regression tests in /workspace/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2020-12-05_12-33-03/tests/QS/regtest-linearscaling (176 of 189) >>> /workspace/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2020-12-05_12-33-03/tests/Fist/regtest-field efield.inp - OK ( 0.52 sec) dfield.inp - OK ( 0.26 sec) efield_md.inp 0.374760458659E-02 OK ( 1.98 sec) <<< /workspace/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2020-12-05_12-33-03/tests/Fist/regtest-field (173 of 189) done in 5.00 sec Starting regression tests in /workspace/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2020-12-05_12-33-03/tests/SWARM/regtest-glbopt-1 (177 of 189) >>> /workspace/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2020-12-05_12-33-03/tests/QS/regtest-gpw-2-1 H2-vib.inp 3855.524137 OK ( 54.72 sec) H2-vib_tc.inp -5.75148845 OK ( 54.20 sec) H2O-2.inp -17.14619644944920 OK ( 4.72 sec) H2O-3.inp -17.14553123442889 OK ( 4.99 sec) H2O-4.inp -17.14677584577016 OK ( 5.17 sec) ZrO.inp -62.20520122490159 OK ( 4.11 sec) Ar-12.inp -21.04251999575884 OK ( 5.45 sec) Ar-13.inp -21.12624107439687 OK ( 4.84 sec) <<< /workspace/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2020-12-05_12-33-03/tests/QS/regtest-gpw-2-1 (130 of 189) done in 142.00 sec Starting regression tests in /workspace/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2020-12-05_12-33-03/tests/TAMC/regtest (178 of 189) >>> /workspace/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2020-12-05_12-33-03/tests/SE/regtest-3-1 H2O-MNDO-2.inp -351.42145109555838 OK ( 1.03 sec) H-0.inp -0.319258384771667 OK ( 0.08 sec) H2-0.inp -0.993280881213762 OK ( 0.23 sec) H2.inp -0.037305167769230 OK ( 0.26 sec) H2O-MNDO.inp -12.913048351744974 OK ( 1.36 sec) <<< /workspace/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2020-12-05_12-33-03/tests/SE/regtest-3-1 (172 of 189) done in 6.00 sec Starting regression tests in /workspace/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2020-12-05_12-33-03/tests/QS (179 of 189) >>> /workspace/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2020-12-05_12-33-03/tests/NEB/regtest-2 2gly_DIIS-OEP-NEB.inp -1.27851383604437 OK ( 4.43 sec) 2gly_DIIS-NEB.inp -2.62726002520182 OK ( 3.24 sec) 2gly_DIIS-SD-NEB.inp -0.92697352460276 OK ( 2.32 sec) 2gly_DIIS-SD-2.inp -1.06490775790882 OK ( 3.30 sec) 2gly_DIIS-DNEB.inp -1.91989337360982 OK ( 3.23 sec) 2gly_DIIS-SM.inp 1.75820641299369 OK ( 3.17 sec) <<< /workspace/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2020-12-05_12-33-03/tests/NEB/regtest-2 (163 of 189) done in 23.00 sec Starting regression tests in /workspace/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2020-12-05_12-33-03/tests/NEB/regtest-3 (180 of 189) >>> /workspace/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2020-12-05_12-33-03/tests/QS/regtest-rtp-1 H2plus-rtp.inp -0.52809706564927 OK ( 6.36 sec) H2plus-rtp-1.inp -0.52809706564927 OK ( 3.08 sec) H2-rtp.inp -0.90223968349592 OK ( 3.97 sec) H2-emd.inp -0.902240019418E+00 OK ( 5.55 sec) H2plus-emd-1.inp -0.650541653984E+00 OK ( 4.54 sec) H2plus-emd.inp -0.640455127882E+00 OK ( 6.95 sec) <<< /workspace/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2020-12-05_12-33-03/tests/QS/regtest-rtp-1 (160 of 189) done in 33.00 sec Starting regression tests in /workspace/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2020-12-05_12-33-03/tests/QS/regtest-lsroks (181 of 189) >>> /workspace/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2020-12-05_12-33-03/tests/SWARM/regtest-glbopt-1 LJ10_minhop_1.inp -0.26595092E-01 OK ( 0.39 sec) LJ10_minhop_2.inp -0.28421848E-01 OK ( 0.25 sec) LJ10_mincrawl_1.inp -0.28422127E-01 OK ( 1.21 sec) <<< /workspace/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2020-12-05_12-33-03/tests/SWARM/regtest-glbopt-1 (177 of 189) done in 3.00 sec Starting regression tests in /workspace/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2020-12-05_12-33-03/tests/QMMM/QS/regtest-lrigpw (182 of 189) >>> /workspace/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2020-12-05_12-33-03/tests/QS/regtest-meta H2O-IP-meta.inp -0.171588390001E+02 OK ( 112.98 sec) acid_water_meta.inp -79.84585655596811 OK ( 35.70 sec) <<< /workspace/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2020-12-05_12-33-03/tests/QS/regtest-meta (128 of 189) done in 150.00 sec Starting regression tests in /workspace/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2020-12-05_12-33-03/tests/FE/regtest-2 (183 of 189) >>> /workspace/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2020-12-05_12-33-03/tests/FE/regtest-1 Solv_alch_chng.inp -0.736767743388E+01 OK ( 13.87 sec) Solv_alch_chng_dist.inp -0.736767743388E+01 OK ( 13.74 sec) Solv_alch_chng_simpl.inp -0.736767743388E+01 OK ( 13.76 sec) <<< /workspace/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2020-12-05_12-33-03/tests/FE/regtest-1 (156 of 189) done in 43.00 sec Starting regression tests in /workspace/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2020-12-05_12-33-03/tests/QS/regtest-sto (184 of 189) >>> /workspace/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2020-12-05_12-33-03/tests/QS/regtest-spin-spin-1 ch4-gapw-issc-1.inp - OK ( 3.13 sec) ch4-gapw-issc-2.inp 0.1124123675279300E+01 OK ( 3.41 sec) no-gapw-issc-1.inp 0.2411285288562637E+03 OK ( 4.83 sec) nh3-issc-op-1.inp 0.1840828423510557E+02 OK ( 2.21 sec) ch4-gapw-issc-pso-1.inp 0.386542E+01 OK ( 3.26 sec) he-polar-1.inp 0.136258E+02 OK ( 0.96 sec) <<< /workspace/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2020-12-05_12-33-03/tests/QS/regtest-spin-spin-1 (169 of 189) done in 21.00 sec Starting regression tests in /workspace/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2020-12-05_12-33-03/tests/QS/regtest-dm-ls-scf-4 (185 of 189) >>> /workspace/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2020-12-05_12-33-03/tests/NEB/regtest-3 2gly_IT-NEB.inp -0.25218198664306 OK ( 3.10 sec) 2gly_IT-NEB-res.inp 0.38518828458658 OK ( 3.28 sec) <<< /workspace/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2020-12-05_12-33-03/tests/NEB/regtest-3 (180 of 189) done in 8.00 sec Starting regression tests in /workspace/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2020-12-05_12-33-03/tests/QS/regtest-almo-trustr (186 of 189) >>> /workspace/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2020-12-05_12-33-03/tests/QMMM/QS/regtest-lrigpw C11H24-qmmm-gauss-0-lrigpw.inp -28.00745026097464 OK ( 7.90 sec) <<< /workspace/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2020-12-05_12-33-03/tests/QMMM/QS/regtest-lrigpw (182 of 189) done in 10.00 sec Starting regression tests in /workspace/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2020-12-05_12-33-03/tests/QS/regtest-nlmo (187 of 189) >>> /workspace/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2020-12-05_12-33-03/tests/QS/regtest-linearscaling test-shrt.inp - OK ( 3.09 sec) w3-filter.inp -51.14051793253600 OK ( 7.27 sec) w3-filter-2.inp -78.30555080313479 OK ( 2.60 sec) <<< /workspace/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2020-12-05_12-33-03/tests/QS/regtest-linearscaling (176 of 189) done in 15.00 sec Starting regression tests in /workspace/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2020-12-05_12-33-03/tests/Fist/regtest-gal19 (188 of 189) >>> /workspace/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2020-12-05_12-33-03/tests/QS/regtest-almo-eda almo-eda-x.inp -85.963743073053308 OK ( 76.25 sec) <<< /workspace/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2020-12-05_12-33-03/tests/QS/regtest-almo-eda (149 of 189) done in 77.00 sec Starting regression tests in /workspace/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2020-12-05_12-33-03/tests/NNP/regtest-1 (189 of 189) >>> /workspace/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2020-12-05_12-33-03/tests/FE/regtest-3 Solv_alch_chng.inp -0.729721409708E+01 OK ( 9.49 sec) Solv_alch_chng_res.inp -0.714137181196E+01 OK ( 6.10 sec) <<< /workspace/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2020-12-05_12-33-03/tests/FE/regtest-3 (174 of 189) done in 17.00 sec >>> /workspace/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2020-12-05_12-33-03/tests/FE/regtest-2 Solv_alch_chng.inp -0.732003926645E+01 OK ( 9.30 sec) <<< /workspace/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2020-12-05_12-33-03/tests/FE/regtest-2 (183 of 189) done in 11.00 sec >>> /workspace/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2020-12-05_12-33-03/tests/QS/regtest-gapw-1 CO.inp -110.24233125201289 OK ( 1.96 sec) CO_xastphh.inp -100.25171072116409 OK ( 4.20 sec) CO_xastphh_r.inp -90.51322995242276 OK ( 8.88 sec) CO_xastpfh.inp -79.09997117400121 OK ( 12.08 sec) CH3SH_xastpfh_overlap.inp -430.51912534155099 OK ( 130.12 sec) CH3SH_xastpfh_list.inp -430.51907934798220 OK ( 36.31 sec) c8_pmix_gapw_all.inp -302.63376739633344 OK ( 91.02 sec) c8_pmix_gapw_all_xashh.inp -297.77088288772040 OK ( 67.33 sec) c8_broy_gapw_all.inp -303.76231051467403 OK ( 18.62 sec) c8_broy_gapw_all_xashh.inp -296.95066303779356 OK ( 175.11 sec) CO_xastpfh_gsot.inp -79.09997113686435 OK ( 13.06 sec) CO_xastpflex.inp -104.77564814878409 OK ( 54.51 sec) CO_xastpflex_c0.3l0.7.inp -96.35058048008297 OK ( 7.55 sec) CO_xastpflex_c0.3.inp -96.24333752598196 OK ( 7.66 sec) <<< /workspace/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2020-12-05_12-33-03/tests/QS/regtest-gapw-1 (66 of 189) done in 635.00 sec >>> /workspace/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2020-12-05_12-33-03/tests/QS/regtest-lsroks O2.inp -31.43642997434298 OK ( 12.65 sec) <<< /workspace/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2020-12-05_12-33-03/tests/QS/regtest-lsroks (181 of 189) done in 14.00 sec >>> /workspace/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2020-12-05_12-33-03/tests/Fist/regtest-gal19 test_gal.inp -2.717713309171474 OK ( 3.68 sec) <<< /workspace/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2020-12-05_12-33-03/tests/Fist/regtest-gal19 (188 of 189) done in 5.00 sec >>> /workspace/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2020-12-05_12-33-03/tests/QS/regtest-nmr-2 He_nmr_full.inp 0.198893E+03 OK ( 21.67 sec) he2_bug_disp.inp 0.144732E+03 OK ( 5.10 sec) <<< /workspace/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2020-12-05_12-33-03/tests/QS/regtest-nmr-2 (171 of 189) done in 28.00 sec >>> /workspace/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2020-12-05_12-33-03/tests/QS/regtest-nmr-3 ch2o-nmr-nics-1.inp 0.189644E+04 OK ( 23.78 sec) h2o-nmr-nics-1.inp 0.624978E+02 OK ( 11.52 sec) no-gapw-nics.inp 0.165144E+05 OK ( 6.19 sec) <<< /workspace/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2020-12-05_12-33-03/tests/QS/regtest-nmr-3 (162 of 189) done in 43.00 sec >>> /workspace/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2020-12-05_12-33-03/tests/QS/regtest-cdft-3-1 HeH-noconstraint.inp -3.01067446615106 OK ( 9.58 sec) HeH-cdft-state-1.inp 0.048406444572 OK ( 12.89 sec) HeH-cdft-state-2-reversed.inp -1.819391902440 OK ( 14.00 sec) HeH-mixed-cdft-reversed-1.inp 616.641603574489 OK ( 2.85 sec) <<< /workspace/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2020-12-05_12-33-03/tests/QS/regtest-cdft-3-1 (164 of 189) done in 41.00 sec >>> /workspace/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2020-12-05_12-33-03/tests/QS/regtest-properties/resp CH3OH_nonperiodic.inp 4.418290 OK ( 2.07 sec) CH3OH_periodic.inp 2.456029 OK ( 2.06 sec) graphite.inp -1.073313 OK ( 13.11 sec) CH3OH_periodic_repeat.inp -4.871712 OK ( 2.09 sec) graphite_REPEAT.inp 0.006058 OK ( 11.17 sec) <<< /workspace/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2020-12-05_12-33-03/tests/QS/regtest-properties/resp (170 of 189) done in 34.00 sec >>> /workspace/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2020-12-05_12-33-03/tests/QS/regtest-optbas H2O-ref.inp -17.02896604845292 OK ( 11.77 sec) opt-1.inp -.46916008E+03 OK ( 13.20 sec) <<< /workspace/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2020-12-05_12-33-03/tests/QS/regtest-optbas (175 of 189) done in 27.00 sec >>> /workspace/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2020-12-05_12-33-03/tests/QS/regtest-gpw-6-4 c8_kerker_gapw.inp -42.05131513664186 OK ( 19.58 sec) c8_broy.inp -43.77621008751562 OK ( 24.09 sec) c8_broy_gop.inp -44.22132785400939 OK ( 49.65 sec) c8_broy_gapw.inp -41.31719460954751 OK ( 37.99 sec) c8_broy_gapw_gop.inp -41.82739236900845 OK ( 76.26 sec) Ne_nlcc_md.inp -70.15254024270406 OK ( 34.46 sec) c8_broy_elpa.inp -43.77621008751562 OK ( 24.05 sec) Ne_GAPW_nlcc_md.inp -70.17028025545694 OK ( 31.87 sec) <<< /workspace/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2020-12-05_12-33-03/tests/QS/regtest-gpw-6-4 (103 of 189) done in 302.00 sec >>> /workspace/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2020-12-05_12-33-03/tests/QS/regtest-mom-1 h2o_pbe_gs.inp -17.22362524418282 OK ( 6.06 sec) h2o_pbe_mom_s1.inp -16.95846444426306 OK ( 5.67 sec) h2o_pbe_mom_s2.inp -16.85959056543659 OK ( 6.14 sec) h2o_pbe_mom_s3.inp -16.81975343065713 OK ( 5.53 sec) h2o_pbe_t1.inp -16.96729857610821 OK ( 7.47 sec) h2o_pbe_mom_t2.inp -16.87080862224992 OK ( 5.57 sec) h2o_pbe_mom_t3.inp -16.82720533371030 OK ( 5.42 sec) <<< /workspace/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2020-12-05_12-33-03/tests/QS/regtest-mom-1 (165 of 189) done in 45.00 sec >>> /workspace/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2020-12-05_12-33-03/tests/QS C.inp -5.33863059845552 OK ( 25.42 sec) <<< /workspace/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2020-12-05_12-33-03/tests/QS (179 of 189) done in 27.00 sec >>> /workspace/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2020-12-05_12-33-03/tests/TAMC/regtest dimer.inp -31.336010781952179 OK ( 26.30 sec) <<< /workspace/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2020-12-05_12-33-03/tests/TAMC/regtest (178 of 189) done in 27.00 sec >>> /workspace/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2020-12-05_12-33-03/tests/QS/regtest-all-electron H2O-xrd.inp -9.9999991403 OK ( 13.34 sec) H2O-rhotot-cube.inp -9.9999990366 OK ( 17.33 sec) NO2-rhotot-cube.inp -1.0000002244 OK ( 39.44 sec) <<< /workspace/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2020-12-05_12-33-03/tests/QS/regtest-all-electron (154 of 189) done in 72.00 sec >>> /workspace/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2020-12-05_12-33-03/tests/QS/regtest-sto H2O_t1.inp -75.65968909945597 OK ( 25.27 sec) <<< /workspace/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2020-12-05_12-33-03/tests/QS/regtest-sto (184 of 189) done in 27.00 sec >>> /workspace/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2020-12-05_12-33-03/tests/QS/regtest-gpw-6-3 si8_lsd_broy_wc_rst.inp 2111.2137086752 OK ( 60.09 sec) si8_lsd_broy_wc_list.inp 992.1693045202 OK ( 59.62 sec) si8_lsd_broy_wc_list_rst.inp 991.9475823242 OK ( 59.40 sec) si8_lsd_broy_fm0.2.inp -0.049499 OK ( 59.35 sec) c8_kerker.inp -44.11857062837730 OK ( 11.02 sec) c8_pmix.inp -43.56688833744248 OK ( 10.45 sec) c8_pmix_gapw.inp -41.11266625407773 OK ( 13.92 sec) <<< /workspace/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2020-12-05_12-33-03/tests/QS/regtest-gpw-6-3 (115 of 189) done in 277.00 sec >>> /workspace/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2020-12-05_12-33-03/tests/QS/regtest-lrigpw-2 2H2O_dpa_1.inp -34.38599876582384 OK ( 46.82 sec) 2H2O_dpa_2.inp -34.38594995130558 OK ( 46.84 sec) 2H2O_dpa_3.inp -34.38555813235819 OK ( 50.83 sec) 2H2O_dpa_4.inp -34.32111683331993 OK ( 41.96 sec) 2H2O_dpa_5.inp -34.38555817090027 OK ( 81.10 sec) 2H2O_dpa_6.inp -34.32111635985099 OK ( 63.51 sec) <<< /workspace/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2020-12-05_12-33-03/tests/QS/regtest-lrigpw-2 (101 of 189) done in 335.00 sec >>> /workspace/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2020-12-05_12-33-03/tests/QS/regtest-bs cu2cl6_m1_std.inp -183.77482833953462 OK ( 104.73 sec) cu2cl6_m3_std.inp -169.43148332361145 OK ( 105.33 sec) cu2cl6_m1_clp6cud9.inp -183.98920658859052 OK ( 106.29 sec) cu2cl6_m3_clp6cud9.inp -183.76051965978445 OK ( 105.39 sec) o2.inp -31.67129696552740 OK ( 71.98 sec) <<< /workspace/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2020-12-05_12-33-03/tests/QS/regtest-bs (81 of 189) done in 497.00 sec >>> /workspace/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2020-12-05_12-33-03/tests/QS/regtest-dm-ls-scf-4 H2O-dft-ls-DEFAULTS.inp -17.031737705910466 OK ( 3.44 sec) H2O-dft-ls-NEWTONSCHULZ.inp -17.031737705910466 OK ( 3.57 sec) H2O-dft-ls-PROOT3.inp -17.031737715858100 OK ( 3.56 sec) H2O-dft-ls-PROOT4.inp -17.031737702676043 OK ( 3.55 sec) H2O-dft-ls-PROOT5.inp -17.031737600350326 OK ( 2.66 sec) H2O-dft-ls-NEWTONSCHULZ3.inp -17.031737706154338 OK ( 2.56 sec) H2O-dft-ls-NEWTONSCHULZ4.inp -17.031737706154338 OK ( 2.57 sec) H2O-dft-ls-NEWTONSCHULZ5.inp -17.031737706154345 OK ( 2.54 sec) H2O-dft-ls-NEWTONSCHULZ6.inp -17.031737706154271 OK ( 2.59 sec) H2O-dft-ls-NEWTONSCHULZ7.inp -17.031737706160786 OK ( 2.56 sec) H2O-dft-ls-NEWTONSCHULZ-SYMMETRIC.inp -17.031737705910466 OK ( 2.57 sec) H2O-dft-ls-SUBMATRIX-NS.inp -17.031737705910466 OK ( 2.53 sec) H2O-dft-ls-SUBMATRIX-NS3.inp -17.031737706154338 OK ( 2.55 sec) H2O-dft-ls-SUBMATRIX-DIRECT.inp -17.031737706154338 OK ( 2.54 sec) H2O-dft-ls-SUBMATRIX-DIRECT-MUADJ.inp -17.031737706154345 OK ( 2.53 sec) H2O-dft-ls-SUBMATRIX-DIRECT-MUADJ-LOWMEM.inp -17.031737706154345 OK ( 2.52 sec) <<< /workspace/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2020-12-05_12-33-03/tests/QS/regtest-dm-ls-scf-4 (185 of 189) done in 51.00 sec >>> /workspace/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2020-12-05_12-33-03/tests/QS/regtest-ot-1-vib H2O-VIB-MS-INT-1.inp 0.010078 OK ( 9.65 sec) H2O-VIB-MS-INT-2.inp 0.010078 OK ( 9.63 sec) vib-mixed.inp 2160.693948 OK ( 21.98 sec) dip-mixed.inp -17.248506334912932 OK ( 4.98 sec) vib-int-mixed.inp 2284.489403 OK ( 69.41 sec) <<< /workspace/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2020-12-05_12-33-03/tests/QS/regtest-ot-1-vib (153 of 189) done in 118.00 sec >>> /workspace/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2020-12-05_12-33-03/tests/NNP/regtest-1 H2O-64_NNP_MD.inp 0.375124218267E+04 OK ( 17.53 sec) H2O_C-NNP_MD.inp 0.586488095231E+02 OK ( 0.30 sec) H2O-64_C-NNP_MD.inp 0.375124235844E+04 OK ( 18.52 sec) H2O-64_C-NNP_biased_MD.inp 0.375124232248E+04 OK ( 18.40 sec) H2O-64_C-NNP_biased_MD_restart.inp 0.375124124406E+04 OK ( 18.37 sec) <<< /workspace/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2020-12-05_12-33-03/tests/NNP/regtest-1 (189 of 189) done in 76.00 sec >>> /workspace/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2020-12-05_12-33-03/tests/QS/regtest-gpw-7 si8_pmix_otdiag.inp -30.94979216400340 OK ( 53.78 sec) si8_broy_kry.inp -31.06534449829257 OK ( 82.59 sec) si8_broy_kry_r.inp -31.06537126808784 OK ( 166.65 sec) H2O-meta-mindisp.inp -0.171442928645E+02 OK ( 30.74 sec) H2O-meta-mindisp2.inp -0.171500041401E+02 OK ( 33.75 sec) si8_broy_lsd.inp -31.14863007679912 OK ( 95.34 sec) md-01.inp -0.116386167908E+01 OK ( 23.66 sec) <<< /workspace/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2020-12-05_12-33-03/tests/QS/regtest-gpw-7 (84 of 189) done in 490.00 sec >>> /workspace/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2020-12-05_12-33-03/tests/QMMM/QS/regtest-shell-pol input_rigid.inp -178.836492428928295 OK ( 148.25 sec) input_shell.inp -178.836492432489592 OK ( 124.93 sec) <<< /workspace/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2020-12-05_12-33-03/tests/QMMM/QS/regtest-shell-pol (123 of 189) done in 274.00 sec >>> /workspace/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2020-12-05_12-33-03/tests/QS/regtest-nlmo pipek_C6H6.inp 177.2020586603 OK ( 65.78 sec) Si-nlmos.inp 118.5296581662 OK ( 79.21 sec) <<< /workspace/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2020-12-05_12-33-03/tests/QS/regtest-nlmo (187 of 189) done in 146.00 sec >>> /workspace/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2020-12-05_12-33-03/tests/QS/regtest-gpw-8 bug_ai_moments.inp 0.28412117 OK ( 2.33 sec) si8_broy_stm.inp -30.92831595126382 OK ( 43.46 sec) si8_broy_wc.inp 1902.3466705157 OK ( 30.29 sec) si8_broy_wc_crazy.inp 149.4750128550 OK ( 30.41 sec) si8_broy_wc_crazy_ene.inp 154.1072048799 OK ( 31.17 sec) si8_broy_dav_t300.inp -30.97124289408280 OK ( 53.80 sec) si8_broy_dav_t300_r.inp -31.06536104796868 OK ( 83.75 sec) si8_broy_dav_t5000_r.inp -31.15851463981173 OK ( 53.05 sec) si8_broy_dav_t300_lsd.inp -30.97300207097222 OK ( 106.99 sec) si8_broy_std_md.inp -31.06548770703434 OK ( 140.34 sec) si8_broy_dav_md.inp -31.07283550686654 OK ( 141.29 sec) si8_broy_davsparse_md.inp -31.06607603274045 OK ( 131.25 sec) si8_broy_ch.inp -30.95911274385506 OK ( 110.16 sec) mao_1.inp -34.30168601758648 OK ( 54.95 sec) mao_2.inp -34.30168601758648 OK ( 55.03 sec) mao_3.inp -34.30168601758648 OK ( 55.04 sec) mao_4.inp -16.76483187199728 OK ( 53.42 sec) mao_5.inp -17.15424637321081 OK ( 11.89 sec) local_energy.inp -34.30165995965525 OK ( 14.92 sec) local_stress.inp -31.06560242697210 OK ( 128.46 sec) <<< /workspace/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2020-12-05_12-33-03/tests/QS/regtest-gpw-8 (26 of 189) done in 1340.00 sec >>> /workspace/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2020-12-05_12-33-03/tests/QS/regtest-almo-2 almo-fullx.inp -137.653869649560505 OK ( 32.63 sec) almo-no-deloc.inp -137.557304847837116 OK ( 30.73 sec) s-almo-no-deloc.inp -376.101195108667184 OK ( 46.23 sec) s-almo-no-deloc-odd-ne.inp -115.255611340437653 OK ( 49.65 sec) FH-chain.inp -98.108319996507475 OK ( 28.25 sec) ion-pair.inp -115.006279639492291 OK ( 297.98 sec) LiF.inp -127.539319485674298 OK ( 191.97 sec) zero-electron-frag.inp -98.728605260075213 OK ( 49.57 sec) matrix-iterate.inp -127.379124535160557 OK ( 218.73 sec) <<< /workspace/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2020-12-05_12-33-03/tests/QS/regtest-almo-2 (57 of 189) done in 950.00 sec >>> /workspace/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2020-12-05_12-33-03/tests/QS/regtest-dft-filtermat Si_bulk8.inp -31.297821641276304 OK ( 130.34 sec) Si_bulk8-2.inp -31.297821641276304 OK ( 130.66 sec) Si_bulk8-3.inp -31.297821641295290 OK ( 129.98 sec) Si_bulk8-4.inp -31.297821641270250 OK ( 110.01 sec) Si_bulk8-5.inp -31.297821641379446 OK ( 103.63 sec) <<< /workspace/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2020-12-05_12-33-03/tests/QS/regtest-dft-filtermat (82 of 189) done in 607.00 sec >>> /workspace/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2020-12-05_12-33-03/tests/QS/regtest-gpw-5 si8_pmix.inp -31.29234300650710 OK ( 52.91 sec) si8_kerker.inp -31.15224294859111 OK ( 53.09 sec) si8_pulay.inp -31.16058546019672 OK ( 53.24 sec) si8_broy.inp -31.14863007620930 OK ( 53.91 sec) si8_pulay_md.inp -31.16148751713602 OK ( 210.60 sec) si8_pulay_skip.inp -31.16145405092682 OK ( 99.80 sec) si8_pulay_reduce.inp -31.16058546019621 OK ( 53.78 sec) si8_pulay_restore.inp -31.16058546019672 OK ( 53.41 sec) si8_pulay_inverse.inp -31.16058546019675 OK ( 53.67 sec) si8_pulay_inv_dbcsr.inp -31.16058546019470 OK ( 52.43 sec) si8_pulay_off.inp -33.01431207828088 OK ( 53.47 sec) si8_pmix_nosmear_mocubes.inp -31.18760296986715 OK ( 53.42 sec) si8_pulay_mocubes.inp -31.16058546019672 OK ( 53.40 sec) si7c_kerker_test4.inp -32.89092890929134 OK ( 57.03 sec) si7c_kerker_test4_nopmix.inp -32.96309487122826 OK ( 57.03 sec) si7c_pulay_gapw.inp -32.83710556026507 OK ( 77.75 sec) si7c_broy_gapw.inp -32.76991775845805 OK ( 88.27 sec) si7c_broy_gapw_a04_atomic.inp -32.83664474208413 OK ( 88.84 sec) si7c_broy_gapw_a04_restart.inp -32.70494373738997 OK ( 12.83 sec) si7c_broy_gapw_a04_nopmix.inp -32.84202168873954 OK ( 87.22 sec) <<< /workspace/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2020-12-05_12-33-03/tests/QS/regtest-gpw-5 (29 of 189) done in 1374.00 sec >>> /workspace/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2020-12-05_12-33-03/tests/QS/regtest-stress LiH-stress-lda-rks.inp 1.43216316903E-02 OK ( 27.06 sec) LiH-stress-lda-uks.inp -5.41331233598E-02 OK ( 34.16 sec) LiH-stress-pbe-rks.inp 3.10592428843E-01 OK ( 36.16 sec) LiH-stress-pbe-uks.inp 1.15090744258E-01 OK ( 56.59 sec) SiC-stress-pbe-nlcc.inp -1.84632367133E+01 OK ( 34.18 sec) SiC-stress-tpss.inp 1.33145056115E+00 OK ( 202.42 sec) LiH-stress-pbe-uks-vdW.inp -2.66523490021E-01 OK ( 40.46 sec) <<< /workspace/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2020-12-05_12-33-03/tests/QS/regtest-stress (124 of 189) done in 435.00 sec >>> /workspace/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2020-12-05_12-33-03/tests/QS/regtest-almo-trustr BN-cg.inp -101.701385725782856 OK ( 110.47 sec) FHchain-dogleg.inp -99.282984855903948 OK ( 155.86 sec) water-ionic-md-cauchy.inp -33.942337065603510 OK ( 29.48 sec) ice-block-diag-trustr.inp -137.557304501038232 OK ( 121.27 sec) <<< /workspace/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2020-12-05_12-33-03/tests/QS/regtest-almo-trustr (186 of 189) done in 419.00 sec >>> /workspace/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2020-12-05_12-33-03/tests/QS/regtest-kp-2 Ar_1.inp - OK ( 179.60 sec) Ar_2.inp -1055.79170847234172 OK ( 19.92 sec) Ar_3.inp -1055.30526447111356 OK ( 19.96 sec) Al_1_4.inp -8.27931596226242 OK ( 233.17 sec) H_sym.inp - OK ( 4.45 sec) cc1.inp -45.64761389790346 OK ( 271.23 sec) cc2.inp -46.03625569798398 OK ( 277.12 sec) C_bs.inp -11.26359819446581 OK ( 16.63 sec) C_band1.inp -45.08915810850814 OK ( 104.11 sec) C_band2.inp -45.08915810850814 OK ( 93.83 sec) C_band3.inp -45.08903830921278 OK ( 130.96 sec) ccn1.inp 12.8456 OK ( 67.56 sec) ccn2.inp 12.8456 OK ( 75.33 sec) ccn3.inp 3.7586 OK ( 43.20 sec) ccn4.inp 3.7586 OK ( 47.34 sec) cc2_lri.inp -55.63725190621021 OK ( 63.75 sec) <<< /workspace/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2020-12-05_12-33-03/tests/QS/regtest-kp-2 (21 of 189) done in 1654.00 sec -------------------------------------------------------------------------- -------------------------------------------------------------------------- regtesting location summary file: /workspace/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2020-12-05_12-33-03/summary.txt regtesting location error_summary file: /workspace/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2020-12-05_12-33-03/error_summary regtesting location memory_summary file: /workspace/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2020-12-05_12-33-03/memory_summary regtesting location output dir: /workspace/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2020-12-05_12-33-03 regtesting location last dir: /workspace/cp2k/regtesting/minimal/sdbg/LAST-minimal-sdbg --------------------------------- Timings -------------------------------- Plot: name="timings", title="Timing Distribution", ylabel="time [s]" PlotPoint: name="100th_percentile", plot="timings", label="100th %ile", y=359.83, yerr=0.0 PlotPoint: name="99th_percentile", plot="timings", label="99th %ile", y=176.28530000000003, yerr=0.0 PlotPoint: name="98th_percentile", plot="timings", label="98th %ile", y=130.026, yerr=0.0 PlotPoint: name="95th_percentile", plot="timings", label="95th %ile", y=74.42550000000016, yerr=0.0 PlotPoint: name="90th_percentile", plot="timings", label="90th %ile", y=37.78300000000004, yerr=0.0 PlotPoint: name="80th_percentile", plot="timings", label="80th %ile", y=14.387999999999998, yerr=0.0 --------------------------------- Summary -------------------------------- Number of FAILED tests 0 Number of WRONG tests 0 Number of CORRECT tests 2828 Total number of tests 2828 GREPME 0 0 2828 0 2828 X Summary: correct: 2828 / 2828; 28min Status: OK -------------------------------------------------------------------------- Regtest took 1665.00 seconds. -------------------------------------------------------------------------- Sat Dec 5 13:00:47 UTC 2020 *************************** testing ended ******************************** EndDate: 2020-12-05 13:00:48+00:00