StartDate: 2019-08-23 20:00:50+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: f82b7a745af0562958c234aa647964555df24d59 CommitTime: 2019-08-23 20:34:14 +0200 CommitAuthor: rybkinjr CommitSubject: copyright banner has been risen high Trying to pull image cp2k-toolchain-mpich... success :-) Trying to pull image cp2k-minimal... success :-) #################### Running Image cp2k-minimal #################### ========== Fetching Git Commit ========== From https://github.com/cp2k/cp2k * branch master -> FETCH_HEAD 5ffd82a..f82b7a7 master -> origin/master HEAD is now at f82b7a7 copyright banner has been risen high CommitSHA: f82b7a745af0562958c234aa647964555df24d59 CommitTime: 2019-08-23 20:34:14 +0200 CommitAuthor: rybkinjr CommitSubject: copyright banner has been risen high ========== Running Test ========== ========== 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 Fri Aug 23 20:02:20 UTC 2019 configuration: minimal-sdbg regtesting location summary file: /workspace/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2019-08-23_20-02-20/summary.txt regtesting location error_summary file: /workspace/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2019-08-23_20-02-20/error_summary regtesting location memory_summary file: /workspace/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2019-08-23_20-02-20/memory_summary regtesting location output dir: /workspace/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2019-08-23_20-02-20 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 noreset = reset shard = 1 / 1 skiptest = noskiptest do_unit_test = yes farming = no maxbuildtasks = 32 --------------------------- GIT ------------------------------------------ CommitSHA: f82b7a745af0562958c234aa647964555df24d59 Commmit SHA of submodule in exts/dbcsr: ca9ef40f17110ead1e1e886ae4cf634b42d85d11 Commmit SHA of submodule in exts/dbcsr/modules/tools/fprettify: 8f78aa8d3bcc2948f03bc3158ca8be7afe72f8f7 Commmit SHA of submodule in exts/dbcsr/modules/tools/build_utils/fypp: 679566c6a4b67d5484aafe2accd513b8bd9eacd8 CommitTime: 2019-08-23 20:34:14 +0200 CommitAuthor: rybkinjr CommitAuthorEmail: rybkinjr@gmail.com CommitSubject: copyright banner has been risen high --------------------------- 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 65536 65536 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 115641 115641 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++ CPP = cpp CPPFLAGS = -C -P -traditional -D__NO_IPI_DRIVER -nostdinc AR = ar -r FC = gfortran LD = gfortran CFLAGS = FCFLAGS = -ffree-form LDFLAGS = LIBS = -llapack -lblas -------------------------- Build-Tools ----------------------------------- =========== FC (sdbg) =========== gfortran --version GNU Fortran (GCC) 8.3.0 Copyright (C) 2018 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) 8.3.0 Copyright (C) 2018 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) 2.30 Copyright (C) 2018 Free Software Foundation, Inc. This program is free software; you may redistribute it under the terms of the GNU General Public License version 3 or (at your option) any later version. This program has absolutely no warranty. ========== Make (sdbg) ========== make --version GNU Make 4.1 Built for x86_64-pc-linux-gnu Copyright (C) 1988-2014 Free Software Foundation, Inc. License GPLv3+: GNU GPL version 3 or later This is free software: you are free to change and redistribute it. There is NO WARRANTY, to the extent permitted by law. ========= Python (sdbg) ========= /usr/bin/env python --version Python 2.7.15+ ----------------------- External Modules --------------------------------- DBCSR Version: 2.0.0-rc3 (2019-07-08) ---------------------------- 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-2019-08-23_20-02-20/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 (0x00007ffe9b781000) libgfortran.so.5 => /opt/cp2k-toolchain/install/gcc-8.3.0/lib64/libgfortran.so.5 (0x00007f5109b56000) libm.so.6 => /lib/x86_64-linux-gnu/libm.so.6 (0x00007f51097b8000) libgcc_s.so.1 => /opt/cp2k-toolchain/install/gcc-8.3.0/lib64/libgcc_s.so.1 (0x00007f51095a0000) libquadmath.so.0 => /opt/cp2k-toolchain/install/gcc-8.3.0/lib64/libquadmath.so.0 (0x00007f5109360000) libc.so.6 => /lib/x86_64-linux-gnu/libc.so.6 (0x00007f5108f6f000) libz.so.1 => /lib/x86_64-linux-gnu/libz.so.1 (0x00007f5108d52000) /lib64/ld-linux-x86-64.so.2 (0x00007f5109fc5000) -------------------------------------------------------------------------- Copying tests into working directory ... Inside Docker, using normal copy ... done! CP2K supports: cp2kflags: no_ipi_driver 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-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-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-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-libxc : missing required feature : libxc Skipping QS/regtest-libxc : missing required feature : libint Skipping QS/regtest-embed : 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-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-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-rpa-cubic-scaling : missing required feature : mpiranks==2||mpiranks==4||mpiranks==6||mpiranks==16||mpiranks==24 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-ri-laplace-mp2-cubic : missing required feature : mpiranks==2||mpiranks==4||mpiranks==6||mpiranks==16||mpiranks==24 Starting unit test in /workspace/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2019-08-23_20-02-20/test/UNIT/libcp2k_unittest (1 of 179) Starting regression tests in /workspace/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2019-08-23_20-02-20/tests/QS/regtest-negf (2 of 179) Starting regression tests in /workspace/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2019-08-23_20-02-20/tests/QS/regtest-cdft-hirshfeld (3 of 179) Starting regression tests in /workspace/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2019-08-23_20-02-20/tests/xTB/regtest-1 (4 of 179) Starting regression tests in /workspace/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2019-08-23_20-02-20/tests/xTB/regtest-3 (6 of 179) Starting regression tests in /workspace/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2019-08-23_20-02-20/tests/xTB/regtest-2 (5 of 179) Starting regression tests in /workspace/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2019-08-23_20-02-20/tests/xTB/regtest-4 (7 of 179) Starting regression tests in /workspace/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2019-08-23_20-02-20/tests/xTB/regtest-5 (8 of 179) >>> /workspace/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2019-08-23_20-02-20/UNIT/libcp2k_unittest libcp2k_unittest - OK ( 2.00 sec) <<< /workspace/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2019-08-23_20-02-20/tests/UNIT/libcp2k_unittest (1 of 179) done in 2.00 sec Starting regression tests in /workspace/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2019-08-23_20-02-20/tests/QS/regtest-almo-strong (9 of 179) Starting regression tests in /workspace/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2019-08-23_20-02-20/tests/QS/regtest-cdft-5 (10 of 179) Starting regression tests in /workspace/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2019-08-23_20-02-20/tests/QS/regtest-kp-2 (13 of 179) Starting regression tests in /workspace/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2019-08-23_20-02-20/tests/QS/regtest-pao-2 (14 of 179) Starting regression tests in /workspace/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2019-08-23_20-02-20/tests/Pimd/regtest-1 (11 of 179) Starting regression tests in /workspace/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2019-08-23_20-02-20/tests/Pimd/regtest-2 (12 of 179) Starting regression tests in /workspace/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2019-08-23_20-02-20/tests/QS/regtest-p-efield (15 of 179) Starting regression tests in /workspace/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2019-08-23_20-02-20/tests/QS/regtest-sccs-3 (19 of 179) Starting regression tests in /workspace/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2019-08-23_20-02-20/tests/QS/regtest-gpw-8 (17 of 179) Starting regression tests in /workspace/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2019-08-23_20-02-20/tests/Fist/regtest-7-1 (21 of 179) Starting regression tests in /workspace/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2019-08-23_20-02-20/tests/QS/regtest-rel (22 of 179) Starting regression tests in /workspace/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2019-08-23_20-02-20/tests/QS/regtest-sccs-1 (23 of 179) Starting regression tests in /workspace/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2019-08-23_20-02-20/tests/QS/regtest-kp-3 (25 of 179) Starting regression tests in /workspace/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2019-08-23_20-02-20/tests/QS/regtest-kp-1 (24 of 179) Starting regression tests in /workspace/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2019-08-23_20-02-20/tests/QS/regtest-gpw-2-3 (18 of 179) Starting regression tests in /workspace/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2019-08-23_20-02-20/tests/ATOM/regtest-pseudo (27 of 179) Starting regression tests in /workspace/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2019-08-23_20-02-20/tests/DFTB/regtest-scc-2 (29 of 179) Starting regression tests in /workspace/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2019-08-23_20-02-20/tests/QS/regtest-slab (26 of 179) Starting regression tests in /workspace/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2019-08-23_20-02-20/tests/QS/regtest-ps-implicit-2-1 (32 of 179) Starting regression tests in /workspace/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2019-08-23_20-02-20/tests/QS/regtest-rtp-3 (33 of 179) Starting regression tests in /workspace/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2019-08-23_20-02-20/tests/DFTB/regtest-scc (28 of 179) Starting regression tests in /workspace/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2019-08-23_20-02-20/tests/QS/regtest-gpw-5 (20 of 179) Starting regression tests in /workspace/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2019-08-23_20-02-20/tests/QS/regtest-gpw-4 (16 of 179) Starting regression tests in /workspace/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2019-08-23_20-02-20/tests/QS/regtest-gpw-3 (30 of 179) Starting regression tests in /workspace/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2019-08-23_20-02-20/tests/QS/regtest-ot (31 of 179) >>> /workspace/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2019-08-23_20-02-20/tests/QS/regtest-cdft-hirshfeld HeH-noconstraint.inp -3.01067446615058 OK ( 6.59 sec) He+-noconstraint.inp -2.05007934458371 OK ( 1.10 sec) H-noconstraint.inp -0.45734465780295 OK ( 1.22 sec) HeH-cdft-1.inp 1.135281644087 OK ( 1.18 sec) HeH-cdft-2.inp 1.681172869381 OK ( 1.17 sec) HeH-cdft-3.inp 1.197176154084 OK ( 1.32 sec) HeH-cdft-4.inp 1.567706385954 OK ( 1.30 sec) <<< /workspace/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2019-08-23_20-02-20/tests/QS/regtest-cdft-hirshfeld (3 of 179) done in 17.00 sec Starting regression tests in /workspace/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2019-08-23_20-02-20/tests/Fist/regtest-opt (34 of 179) >>> /workspace/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2019-08-23_20-02-20/tests/xTB/regtest-4 H2O-32-xtb-ls-1.inp -46.141216327563711 OK ( 3.13 sec) H2O-32-xtb-ls-2.inp -46.150675466684653 OK ( 0.92 sec) H2O-32-xtb-ls-3.inp -92.315985245115925 OK ( 1.06 sec) H2O-32-xtb-ls-4.inp -92.315984055511080 OK ( 1.84 sec) H2O-32-xtb-ls-5.inp -92.315984901303821 OK ( 1.78 sec) H2O-32-xtb-ls-6.inp -92.315984055511080 OK ( 1.84 sec) H2O-32-xtb-ls-7.inp -92.315984880742988 OK ( 1.81 sec) H2O-32-xtb-ls-8.inp -92.315984904027999 OK ( 1.82 sec) H2O-xtb-tc2-1.inp -92.315984177975622 OK ( 2.11 sec) H2O-xtb-tc2-2.inp -92.315984177974983 OK ( 1.69 sec) H2O-32-xtb-trs4.inp -46.150675498716275 OK ( 0.87 sec) H2O-32-xtb-trs4-dyn.inp -46.150675498716275 OK ( 0.90 sec) h2o_vib.inp 1465.675518 OK ( 3.79 sec) tmol.inp -41.908538858132452 OK ( 1.27 sec) <<< /workspace/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2019-08-23_20-02-20/tests/xTB/regtest-4 (7 of 179) done in 30.00 sec Starting regression tests in /workspace/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2019-08-23_20-02-20/tests/QS/regtest-ls-rtp (35 of 179) >>> /workspace/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2019-08-23_20-02-20/tests/QS/regtest-cdft-5 He2H-noconstraint.inp -5.88335521102482 OK ( 2.88 sec) He2H-cdft-state-1a.inp 1.594524947127 OK ( 8.20 sec) He2H-cdft-state-1b.inp 0.515235783263 OK ( 16.45 sec) He2H-cdft-state-2a.inp 1.994632273731 OK ( 15.47 sec) He2H-cdft-state-2b.inp 1.852668458837 OK ( 8.07 sec) He2H-mixed-cdft-1.inp -6.84813719620770 OK ( 4.91 sec) He2H-mixed-cdft-2.inp -7.90368524205867 OK ( 4.93 sec) He2H-mixed-cdft-3.inp -5.78009324696460 OK ( 3.72 sec) He2H-mixed-cdft-4.inp -6.73674734045827 OK ( 23.54 sec) <<< /workspace/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2019-08-23_20-02-20/tests/QS/regtest-cdft-5 (10 of 179) done in 92.00 sec Starting regression tests in /workspace/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2019-08-23_20-02-20/tests/QMMM/SE/regtest-force-mixing (36 of 179) >>> /workspace/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2019-08-23_20-02-20/tests/xTB/regtest-3 NdF3.inp -16.30904020314352 OK ( 0.17 sec) h2o_rtp.inp -5.76549019125161 OK ( 24.00 sec) h2o_emd.inp -5.76683221361977 OK ( 10.38 sec) si8_wan.inp -14.36403406798007 OK ( 7.96 sec) si_kp.inp -14.75266668089118 OK ( 11.70 sec) tmol.inp -41.90853885813247 OK ( 1.55 sec) ch2o.inp -7.84456570305607 OK ( 0.24 sec) ch2o_print.inp -7.84456570305607 OK ( 0.45 sec) ch2o_cube.inp -7.84456570305608 OK ( 7.22 sec) ch2o_dens.inp -7.84456570305607 OK ( 5.97 sec) ch2o_loc.inp -13.55045387785866 OK ( 2.53 sec) ch2o_mos.inp -7.84456570305608 OK ( 2.31 sec) si_print.inp -14.75266668088227 OK ( 7.00 sec) si_band.inp -14.75266668088227 OK ( 6.44 sec) H2O-geo-pdos.inp -5.76984102059289 OK ( 0.30 sec) graphite-stm.inp -7.91352193418511 OK ( 21.62 sec) <<< /workspace/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2019-08-23_20-02-20/tests/xTB/regtest-3 (6 of 179) done in 115.00 sec Starting regression tests in /workspace/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2019-08-23_20-02-20/tests/QS/regtest-xc (37 of 179) >>> /workspace/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2019-08-23_20-02-20/tests/xTB/regtest-2 H2O-field-gopt.inp -5.76900010512329 OK ( 0.77 sec) H2O-field-gopt-lsd.inp -5.76960970105321 OK ( 9.57 sec) H2O-field.inp - OK ( 12.65 sec) H2O-field-lsd.inp -5.76948986139990 OK ( 2.86 sec) HF-field.inp -5.62817044142932 OK ( 6.04 sec) HF-field-gopt.inp -5.66007154473196 OK ( 0.91 sec) HF-field-debug.inp - OK ( 41.10 sec) HF-dfilter-debug.inp - OK ( 20.57 sec) HF-dfield-gopt.inp -5.66113975858255 OK ( 9.22 sec) HF-dfield.inp -5.66099020967573 OK ( 3.08 sec) HF-dfield-debug.inp - OK ( 23.61 sec) HF-loc-field.inp -5.65286303322644 OK ( 0.19 sec) HF-loc-field-gopt.inp -5.66976248353082 OK ( 1.31 sec) HF-loc-field-debug.inp - OK ( 1.30 sec) <<< /workspace/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2019-08-23_20-02-20/tests/xTB/regtest-2 (5 of 179) done in 138.00 sec Starting regression tests in /workspace/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2019-08-23_20-02-20/tests/QS/regtest-tddfpt (38 of 179) >>> /workspace/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2019-08-23_20-02-20/tests/xTB/regtest-5 AdeThyvdW.inp -58.89501875071196 OK ( 59.72 sec) ice.inp -46.31849039679941 OK ( 22.58 sec) ice2.inp -46.30633640977950 OK ( 60.49 sec) <<< /workspace/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2019-08-23_20-02-20/tests/xTB/regtest-5 (8 of 179) done in 144.00 sec Starting regression tests in /workspace/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2019-08-23_20-02-20/tests/QS/regtest-ps-implicit-2-2 (39 of 179) >>> /workspace/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2019-08-23_20-02-20/tests/QS/regtest-sccs-3 H2O_sccs_td_cd5.inp -17.22665379895254 OK ( 69.55 sec) H2O_sccs_td_cd5_geo_opt.inp -17.22667238890008 OK ( 85.19 sec) <<< /workspace/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2019-08-23_20-02-20/tests/QS/regtest-sccs-3 (19 of 179) done in 156.00 sec Starting regression tests in /workspace/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2019-08-23_20-02-20/tests/QMMM/QS/regtest-1 (40 of 179) >>> /workspace/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2019-08-23_20-02-20/tests/QS/regtest-sccs-1 H2O_sccs_td_fft.inp -17.22606913258753 OK ( 77.20 sec) H2O_sccs_td_cd5_fg.inp -17.23638536454361 OK ( 88.50 sec) <<< /workspace/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2019-08-23_20-02-20/tests/QS/regtest-sccs-1 (23 of 179) done in 167.00 sec Starting regression tests in /workspace/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2019-08-23_20-02-20/tests/QS/regtest-gpw-6-2 (41 of 179) >>> /workspace/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2019-08-23_20-02-20/tests/xTB/regtest-1 ch2o.inp -7.84456570296343 OK ( 0.83 sec) ch2o_geo.inp -7.84652942485170 OK ( 0.29 sec) ch2o_lsd.inp -7.19650182424154 OK ( 1.73 sec) ch2o_smear.inp -7.19650182424155 OK ( 1.56 sec) tmol.inp -41.90853885813247 OK ( 1.13 sec) h2.inp -1.03458111733093 OK ( 0.40 sec) h2o-md.inp -185.14802701318186 OK ( 33.97 sec) h2o_str.inp -5.76547341028092 OK ( 18.95 sec) h2o-atprop.inp -185.16704903931227 OK ( 37.74 sec) h2o-atprop0.inp -187.45499307089057 OK ( 4.92 sec) si_geo.inp -14.55678348854958 OK ( 5.41 sec) si_kp.inp -14.75431646498811 OK ( 77.05 sec) h2o_dimer.inp -11.54506384130837 OK ( 1.06 sec) <<< /workspace/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2019-08-23_20-02-20/tests/xTB/regtest-1 (4 of 179) done in 190.00 sec Starting regression tests in /workspace/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2019-08-23_20-02-20/tests/Fist/regtest-12 (42 of 179) >>> /workspace/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2019-08-23_20-02-20/tests/Fist/regtest-opt geo_opt_bfgs.inp -35.282422070543653 OK ( 1.35 sec) geo_opt_cg_2pnt.inp -35.282422123859597 OK ( 1.56 sec) geo_opt_cg_fit.inp -35.282422125839958 OK ( 3.38 sec) geo_opt_cg_gold.inp -35.282422125930871 OK ( 3.10 sec) geo_opt_lbfgs.inp -35.282422125160934 OK ( 0.95 sec) cell_opt_direct_bfgs.inp -35.644084205321477 OK ( 2.19 sec) cell_opt_direct_cg_2pnt.inp -35.644084205340661 OK ( 3.11 sec) cell_opt_direct_cg_gold.inp -35.644084195146711 OK ( 9.30 sec) cell_opt_direct_lbfgs.inp -35.644084204216469 OK ( 2.18 sec) cell_opt_bfgs_geo_opt_bfgs.inp -35.644084174653713 OK ( 8.11 sec) cell_opt_bfgs_geo_opt_lbfgs.inp -35.644084151043160 OK ( 5.65 sec) cell_opt_cg_2pnt_geo_opt_cg_2pnt.inp -35.644084203938057 OK ( 13.65 sec) cell_opt_cg_2pnt_geo_opt_lbfgs.inp -35.644084196457996 OK ( 9.88 sec) cell_opt_lbfgs_geo_opt_lbfgs.inp -35.644084177575358 OK ( 4.15 sec) cs_geo_opt_bfgs.inp -34.165775691655021 OK ( 1.25 sec) cs_geo_opt_cg_2pnt.inp -34.165775860241979 OK ( 1.64 sec) cs_geo_opt_cg_fit.inp -34.165775838192317 OK ( 4.55 sec) cs_geo_opt_cg_gold.inp -34.165775835825684 OK ( 4.35 sec) cs_geo_opt_lbfgs.inp -34.165775670048305 OK ( 0.68 sec) cs_cell_opt_direct_bfgs.inp -34.187395867233434 OK ( 1.88 sec) cs_cell_opt_direct_cg_2pnt.inp -34.187395869049013 OK ( 2.20 sec) cs_cell_opt_direct_cg_gold.inp -34.187395868578889 OK ( 7.38 sec) cs_cell_opt_direct_lbfgs.inp -34.187395866212199 OK ( 1.05 sec) cs_cell_opt_bfgs_geo_opt_bfgs.inp -34.187394923767904 OK ( 3.92 sec) cs_cell_opt_bfgs_geo_opt_lbfgs.inp -34.187395713061328 OK ( 3.29 sec) cs_cell_opt_cg_2pnt_geo_opt_cg_2pnt.inp -34.187395859426566 OK ( 6.88 sec) cs_cell_opt_cg_2pnt_geo_opt_lbfgs.inp -34.187395864362209 OK ( 5.12 sec) cs_cell_opt_lbfgs_geo_opt_lbfgs.inp -34.187395833760796 OK ( 3.98 sec) mc_cs_geo_opt_lbfgs.inp -136.663104867265815 OK ( 0.96 sec) cell_sym_cubic.inp -129.122479141063707 OK ( 5.01 sec) cell_sym_hexagonal.inp -129.052065329129732 OK ( 5.79 sec) cell_sym_monoclinic.inp -129.286370274863316 OK ( 5.59 sec) cell_sym_monoclinic_gamma_ab.inp -129.236926702783052 OK ( 5.33 sec) cell_sym_none.inp -129.286370329830589 OK ( 5.80 sec) cell_sym_orthorhombic.inp -129.286369452896793 OK ( 5.12 sec) cell_sym_rhombohedral.inp -129.034371050820880 OK ( 4.38 sec) cell_sym_tetragonal_ab.inp -129.236924491121755 OK ( 4.83 sec) cell_sym_tetragonal_ac.inp -129.221951270370454 OK ( 4.58 sec) cell_sym_tetragonal_bc.inp -129.123186086827445 OK ( 4.40 sec) cell_sym_tetragonal.inp -129.236924491121755 OK ( 4.70 sec) cell_sym_triclinic.inp -129.286370329830589 OK ( 5.79 sec) cell_opt_constraint_none.inp -1210.562919202520334 OK ( 3.68 sec) cell_opt_constraint_xy.inp -1210.460826328279609 OK ( 4.63 sec) cell_opt_constraint_z.inp -1210.524637046746193 OK ( 3.42 sec) <<< /workspace/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2019-08-23_20-02-20/tests/Fist/regtest-opt (34 of 179) done in 205.00 sec Starting regression tests in /workspace/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2019-08-23_20-02-20/tests/QS/regtest-lvlshift (43 of 179) >>> /workspace/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2019-08-23_20-02-20/tests/QS/regtest-almo-strong atomic-water.inp -33.939454719891785 OK ( 68.68 sec) bn.inp -50.599959228858125 OK ( 121.85 sec) BNH2-sheet.inp -13.641848381243712 OK ( 34.81 sec) FH-chain.strong.inp -98.638850796080760 OK ( 15.31 sec) <<< /workspace/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2019-08-23_20-02-20/tests/QS/regtest-almo-strong (9 of 179) done in 243.00 sec Starting regression tests in /workspace/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2019-08-23_20-02-20/tests/QS/regtest-plus_u (44 of 179) >>> /workspace/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2019-08-23_20-02-20/tests/QS/regtest-kp-3 cc1.inp -45.38964266770495 OK ( 246.17 sec) <<< /workspace/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2019-08-23_20-02-20/tests/QS/regtest-kp-3 (25 of 179) done in 247.00 sec Starting regression tests in /workspace/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2019-08-23_20-02-20/tests/ATOM/regtest-1 (45 of 179) >>> /workspace/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2019-08-23_20-02-20/tests/DFTB/regtest-scc ch2o-1.inp -5.76250962732554 OK ( 0.25 sec) ch2o-2.inp -5.75087368892707 OK ( 0.16 sec) ch2o-3.inp -5.75463060809440 OK ( 0.72 sec) H+.inp 0.23499952945092 OK ( 2.65 sec) ch2o-4.inp -5.75087369849490 OK ( 0.36 sec) ch2o-5.inp -5.75463063389103 OK ( 1.18 sec) ch2o.inp -5.75087391751537 OK ( 0.12 sec) ch2o-r.inp -5.75087391754637 OK ( 0.09 sec) ch2o-p.inp -5.75087391754637 OK ( 0.11 sec) co.inp -5.04980895105760 OK ( 0.08 sec) h2o-1.inp -130.55701160134768 OK ( 5.19 sec) h2o-2.inp -130.54671457542997 OK ( 3.92 sec) h2o-3.inp -130.53135445145827 OK ( 5.26 sec) h2o-4.inp -130.55701202522684 OK ( 5.27 sec) h2o.inp -130.41378131485678 OK ( 2.14 sec) h2o_hb_corr.inp -12.22019537999129 OK ( 3.68 sec) ch2o-ot1.inp -5.75817760657272 OK ( 0.29 sec) ch2o-ot2.inp -5.60300975790434 OK ( 0.28 sec) ch2o-ot3.inp -5.74238713882779 OK ( 0.20 sec) ch2o-ot4.inp -5.71482283252281 OK ( 0.26 sec) ch2o-ot6.inp -5.72519022607778 OK ( 0.24 sec) h2o-5.inp -130.55701160134768 OK ( 6.96 sec) test-lsd.inp -5.75878702495213 OK ( 0.88 sec) fa_atprop.inp -5.75463073188988 OK ( 0.26 sec) fa2_atprop.inp -5.75087391754637 OK ( 0.10 sec) h2o_atprop.inp -130.55609411129308 OK ( 15.93 sec) h2o_md.inp -130.43511524968497 OK ( 9.40 sec) h2o_emd.inp -4.06522754234820 OK ( 3.69 sec) h2o_rtp.inp -4.06552855730937 OK ( 1.32 sec) c2h2_emd_mix.inp -3.91584441338064 OK ( 4.73 sec) h2o_hb_corr_1.inp -12.22019537999129 OK ( 3.34 sec) h2o_hb_corr_2.inp -12.22963138587384 OK ( 3.39 sec) h2o_disp1.inp -130.41378131485678 OK ( 2.42 sec) h2o_disp2.inp -130.75835613183952 OK ( 3.24 sec) h2o_disp3.inp -130.76542984866686 OK ( 15.70 sec) h2o-6.inp -131.25337252595793 OK ( 14.23 sec) h2o-7.inp -131.26536755467671 OK ( 21.48 sec) h2o-atprop1.inp -130.77763634728413 OK ( 29.12 sec) h2o-atprop2.inp -131.68099550861822 OK ( 29.71 sec) h2o-atprop3.inp -131.33465894123017 OK ( 13.98 sec) c_kp1.inp -13.76936383448729 OK ( 12.85 sec) c_kp2.inp -13.76786043591555 OK ( 12.61 sec) <<< /workspace/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2019-08-23_20-02-20/tests/DFTB/regtest-scc (28 of 179) done in 253.00 sec Starting regression tests in /workspace/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2019-08-23_20-02-20/tests/QS/regtest-gw-ic-model (46 of 179) >>> /workspace/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2019-08-23_20-02-20/tests/QS/regtest-negf li_chain.inp - OK ( 260.81 sec) <<< /workspace/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2019-08-23_20-02-20/tests/QS/regtest-negf (2 of 179) done in 262.00 sec Starting regression tests in /workspace/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2019-08-23_20-02-20/tests/QS/regtest-almo-md (47 of 179) >>> /workspace/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2019-08-23_20-02-20/tests/Pimd/regtest-2 water-micro-helium.inp 1.0713489620190562E-003 OK ( 46.06 sec) water-micro-helium-therminit.inp 1.0713749938279218E-003 OK ( 46.17 sec) w512_pint_nose.inp 9.5780711530210212 OK ( 3.49 sec) w512_pint_gle.inp -3.5646497002020916 OK ( 4.60 sec) w512_pint_pile.inp 3.1079980573539574 OK ( 8.20 sec) w512_pint_piglet.inp 218.99114652708755 OK ( 41.46 sec) w512_pint_qtb_fp0.inp 3.1097152626523497 OK ( 10.39 sec) w512_pint_qtb_fp1.inp 3.1102704018032412 OK ( 11.11 sec) w512_pint_qtb_fp1-1.restart 8.5170440538048879 OK ( 12.28 sec) centroid_velocity_init.inp 0.32999751991202325 OK ( 1.31 sec) he32_density.inp -6.8432379611996051E-005 OK ( 26.75 sec) he32_only_worm.inp -7.4218580526706133E-005 OK ( 28.90 sec) he32_only_worm_restart.inp -7.4132839644739642E-005 OK ( 10.97 sec) water-in-helium-worm.inp -4.2313594800864277E-004 OK ( 27.78 sec) <<< /workspace/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2019-08-23_20-02-20/tests/Pimd/regtest-2 (12 of 179) done in 301.00 sec Starting regression tests in /workspace/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2019-08-23_20-02-20/tests/QS/regtest-pao-1 (48 of 179) >>> /workspace/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2019-08-23_20-02-20/tests/QS/regtest-pao-2 H2O_ref.inp -17.202700812326299 OK ( 6.36 sec) H2O_pao_exp.inp -17.202700832965444 OK ( 13.81 sec) H2O_pao_fock.inp -17.202700809205780 OK ( 30.19 sec) H2O_pao_rotinv.inp -17.202692125280542 OK ( 52.45 sec) H2O_pao_eq_prim.inp -17.202700829851935 OK ( 2.69 sec) H2O_pao_gth.inp -17.202684748185519 OK ( 23.35 sec) H2O_pao_exp_cluster.inp -17.202700830164304 OK ( 2.77 sec) H2O_pao_exp_cluster_sp.inp -17.202702072959696 OK ( 2.77 sec) H2O_pao_exp_sp.inp -17.202700474023366 OK ( 2.57 sec) H2O_pao_exp_cluster_MD.inp -0.172025787384E+02 OK ( 38.69 sec) H2O_pao_exp_hybrid.inp -17.202700830084250 OK ( 6.56 sec) H2O_pao_fock_hybrid.inp -17.202700806798674 OK ( 8.91 sec) H2O_pao_rotinv_hybrid.inp -17.202694073825487 OK ( 19.18 sec) H2O_pao_gth_hybrid.inp -17.202681595944721 OK ( 5.36 sec) H2O_ref2.inp -17.202822380853689 OK ( 6.83 sec) H2O_pao_rotinv_restart.inp -17.202811345573547 OK ( 6.89 sec) H2O_pao_check_grad.inp - OK ( 14.44 sec) H2O_pao_mixing.inp -17.204697953022404 OK ( 56.02 sec) H2O_pao_minimal.inp -17.140031230468157 OK ( 8.62 sec) <<< /workspace/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2019-08-23_20-02-20/tests/QS/regtest-pao-2 (14 of 179) done in 315.00 sec Starting regression tests in /workspace/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2019-08-23_20-02-20/tests/QS/regtest-almo-2 (49 of 179) >>> /workspace/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2019-08-23_20-02-20/tests/QMMM/SE/regtest-force-mixing Lysozyme_small_NVT.inp -0.664207876421E+03 OK ( 184.96 sec) tyrosine_NVT.inp -0.481716059883E+03 OK ( 41.43 sec) <<< /workspace/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2019-08-23_20-02-20/tests/QMMM/SE/regtest-force-mixing (36 of 179) done in 228.00 sec Starting regression tests in /workspace/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2019-08-23_20-02-20/tests/QS/regtest-nonortho (50 of 179) >>> /workspace/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2019-08-23_20-02-20/tests/Fist/regtest-12 water_3_dist_2.inp -0.146090953012E-03 OK ( 5.07 sec) water_3_dist_3.inp 0.125671951245E-02 OK ( 4.65 sec) water32_hbonds_3.inp -0.153983716098E-01 OK ( 0.17 sec) water32_hbonds_4.inp -0.306067373566E-01 OK ( 0.18 sec) water_massive.inp -0.643671130135E+01 OK ( 1.49 sec) water_3_dist_startC.inp -0.145189973904E-03 OK ( 5.18 sec) acn-3.inp - OK ( 1.05 sec) H2O-fixd-rest.inp 0.270339895452E-02 OK ( 0.27 sec) H2O-fixd-rest-2.inp 0.113616767819E-02 OK ( 0.27 sec) H2O-restraint_1.inp 0.302410439733E-02 OK ( 0.27 sec) H2O-restraint_2.inp 0.549027732099E-02 OK ( 0.24 sec) ethene_colv3.inp 0.444220660597E-02 OK ( 1.19 sec) nh3_4x6_fixd.inp -0.614486476805E+00 OK ( 0.68 sec) water_3_g3x3_fxd.inp -0.151680542408E-03 OK ( 2.67 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 ( 1.87 sec) water_3_dist_inter.inp 0.313590831335E-02 OK ( 4.88 sec) water_3_dist_inter2.inp -0.150416431078E-03 OK ( 4.95 sec) water_3_dist_mix.inp 0.237036295788E-02 OK ( 4.67 sec) H2O-constr_1_ext.inp -0.215250233163E-04 OK ( 0.26 sec) H2O-restraint_1_ext.inp 0.302410439733E-02 OK ( 0.24 sec) nh3_4x6_ext.inp -0.448911308961E+00 OK ( 0.67 sec) nh3_r4x6_ext.inp -0.448319509376E+00 OK ( 0.71 sec) water_3_g3x3_ext.inp 0.385661810330E-02 OK ( 4.93 sec) water_3_rg3x3_ext.inp 0.113447756830E-02 OK ( 5.02 sec) H2OFe-5_75-3.inp -0.468442186412E+01 OK ( 3.23 sec) H2OFe-5_75-4.inp -0.463709905128E+01 OK ( 3.15 sec) H2OFe-5_75-5.inp -0.463709905128E+01 OK ( 3.08 sec) H2OFe-5_75-6.inp -0.484120270229E+01 OK ( 3.09 sec) H2OFe-5_75-7.inp -0.506501402353E+01 OK ( 3.13 sec) water_3_dist_2_restr.inp 0.705966204146E-03 OK ( 4.82 sec) interface.inp -0.582242994901E+00 OK ( 0.15 sec) interface-2.inp - OK ( 0.14 sec) mfi_geo.inp 0.1229559807 OK ( 1.41 sec) mfi_geo2.inp 0.0119785072 OK ( 2.73 sec) mfi_geo3.inp 0.0000039863 OK ( 3.59 sec) nh3_fixd_x.inp -0.551955955308E+00 OK ( 1.66 sec) nh3_fixd_xy.inp -0.558215902527E+00 OK ( 1.69 sec) nh3_fixd_y.inp -0.546765909699E+00 OK ( 1.64 sec) nh3_fixd_z.inp -0.558873806830E+00 OK ( 1.65 sec) argon_opt_cell.inp -0.1961398140 OK ( 14.74 sec) argon_opt_cell_ks.inp -0.1951725289 OK ( 11.22 sec) argon_opt_cell_md.inp 0.1617110873 OK ( 1.61 sec) Si_tersoff.inp -4.9278652447 OK ( 2.97 sec) nptf_ortho.inp -0.168009364820E+01 OK ( 1.36 sec) nptf_ortho_screen.inp -0.168087079778E+01 OK ( 1.42 sec) bonded-1.inp 0.163326996014E-02 OK ( 0.46 sec) bonded-2.inp -0.321706670827E+00 OK ( 0.45 sec) ch4legendre.inp 0.000337730329915 OK ( 0.01 sec) bonded-3.inp 0.168535489010E-02 OK ( 0.47 sec) <<< /workspace/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2019-08-23_20-02-20/tests/Fist/regtest-12 (42 of 179) done in 138.00 sec Starting regression tests in /workspace/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2019-08-23_20-02-20/tests/QMMM/SE/regtest (51 of 179) >>> /workspace/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2019-08-23_20-02-20/tests/QS/regtest-gpw-3 H+.inp 0.01842623370778 OK ( 2.45 sec) H+.TI.inp 0.01842623370778 OK ( 2.50 sec) He2H-.inp -0.64219584186817 OK ( 1.79 sec) H+-bloechl.inp 0.01842328533391 OK ( 1.61 sec) He2H-bloechl-md.inp -0.53855807719702 OK ( 3.80 sec) He2H-bloechl.inp -0.33998448719865 OK ( 1.60 sec) H2O-bloechl.inp -17.15579833538244 OK ( 13.60 sec) H2O-bloechl-Spl.inp -17.15578542659985 OK ( 15.60 sec) H2O-bloechl-restraint.inp -17.14839328274943 OK ( 16.46 sec) CN.inp 0.751382 OK ( 2.03 sec) rsgrid-dist-1.inp -1.71460240870923 OK ( 16.48 sec) 2H2O_bsse.inp -0.000221 OK ( 5.20 sec) 2H2O_bsse_r.inp -0.000221 OK ( 3.36 sec) 3H2O_bsse.inp -1.271091 OK ( 5.06 sec) 3H2O_bsse_multi_LIST.inp -1.271091 OK ( 4.89 sec) OH-H2O-bsse.inp -0.112213 OK ( 21.04 sec) H2O-langevin-1.inp -17.14549194477159 OK ( 4.23 sec) H2O-langevin-2.inp -17.14566019283183 OK ( 2.90 sec) H2O-ref-1.inp -17.14023455321826 OK ( 8.58 sec) H2O-ref-2.inp -17.14023455852141 OK ( 3.60 sec) H2O-ata.inp -17.14619644954590 OK ( 3.72 sec) CN-lowdin.inp 1.000000 OK ( 2.05 sec) H-ROKS.inp -0.47437344090953 OK ( 2.55 sec) N-ROKS.inp -9.72861898224371 OK ( 3.01 sec) O2-ROKS.inp -31.86289250210087 OK ( 12.53 sec) H+solv1.inp -0.10460403923647 OK ( 9.40 sec) H2O-solv.inp -14.76967241572261 OK ( 10.06 sec) H2O-solv2.inp -14.76967241572261 OK ( 10.05 sec) H2O-xc_none.inp -13.34544335665427 OK ( 8.02 sec) dynamics.inp -15.53408184174770 OK ( 1.20 sec) CH3OH.inp - OK ( 1.92 sec) rsgrid-dist-2.inp -17.15330028497962 OK ( 5.80 sec) rsgrid-dist-3.inp -16.47649111001194 OK ( 4.26 sec) dynamics-2.inp -17.19699427513456 OK ( 12.92 sec) ghost_overlap.inp -17.10554013166102 OK ( 7.36 sec) ghost_overlap_vdw.inp -17.10561530236832 OK ( 7.25 sec) NO2-mulliken.inp 1.000000 OK ( 14.72 sec) NO2-lowdin.inp 1.000000 OK ( 14.94 sec) O2-UKS-GPW-relax_multip.inp -31.86509210046757 OK ( 3.34 sec) H2O-UKS-GPW-relax_multip.inp -17.15478069235403 OK ( 26.64 sec) O2-UKS-OTdiag-relax_multip.inp -31.86509209571109 OK ( 20.37 sec) <<< /workspace/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2019-08-23_20-02-20/tests/QS/regtest-gpw-3 (30 of 179) done in 332.00 sec Starting regression tests in /workspace/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2019-08-23_20-02-20/tests/Fist/regtest-7-2 (52 of 179) >>> /workspace/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2019-08-23_20-02-20/tests/ATOM/regtest-1 Ac.inp -24338.791030114258 OK ( 0.19 sec) Ag.inp -5315.691187428919 OK ( 1.19 sec) Al.inp -242.815232497784 OK ( 0.66 sec) Am.inp -30427.792798442551 OK ( 1.49 sec) Ar.inp -526.694446799817 OK ( 0.60 sec) As.inp -2260.822276847683 OK ( 1.00 sec) At.inp -21838.167125322841 OK ( 0.13 sec) Au.inp -19017.203789898376 OK ( 0.40 sec) Ba.inp -8135.267022793151 OK ( 0.29 sec) Be.inp -12.028666750855 OK ( 0.08 sec) Bi.inp -21538.492056252831 OK ( 1.77 sec) B.inp -24.642996122822 OK ( 0.80 sec) Bk.inp -29092.102935137107 OK ( 0.70 sec) Br.inp -2573.230344502089 OK ( 0.09 sec) Ca.inp -36.624348718726 OK ( 0.10 sec) Cd.inp -4755.162250522526 OK ( 0.05 sec) Ce.inp -7580.953295739639 OK ( 0.45 sec) Cf.inp -32945.088998311294 OK ( 0.27 sec) C.inp -37.800453482379 OK ( 0.65 sec) Cl.inp -12.014421996940 OK ( 0.09 sec) Cm.inp -32145.587504855965 OK ( 0.25 sec) Co.inp -1380.064008932947 OK ( 0.54 sec) Cr.inp -1048.280115347607 OK ( 0.62 sec) Cs.inp -7783.852858867011 OK ( 1.07 sec) Cu.inp -1660.947580362264 OK ( 1.14 sec) Dy.inp -12424.359254432464 OK ( 0.86 sec) Er.inp -13365.376348109774 OK ( 0.65 sec) Es.inp -28975.418149043551 OK ( 0.04 sec) Eu.inp -11038.900942216269 OK ( 0.79 sec) Fe.inp -1269.185907354049 OK ( 0.07 sec) F.inp -24.155930244393 OK ( 0.07 sec) Fm.inp -31274.345815344703 OK ( 0.66 sec) Fr.inp -24256.533496930711 OK ( 0.73 sec) Ga.inp -141.305136524845 OK ( 0.20 sec) Gd.inp -10382.687670791605 OK ( 0.39 sec) Ge.inp -2076.605271023542 OK ( 1.17 sec) He.inp -2.855160426154 OK ( 0.04 sec) Hf.inp -14315.157855084744 OK ( 0.38 sec) Hg.inp -18489.969415112209 OK ( 1.69 sec) H.inp -0.457648648451 OK ( 0.04 sec) Ho.inp -12061.463640656382 OK ( 0.84 sec) I.inp -6277.337937891361 OK ( 0.05 sec) In.inp -5742.002592064511 OK ( 1.05 sec) Ir.inp -16809.392853649337 OK ( 1.16 sec) K.inp -599.894767798057 OK ( 0.04 sec) Kr.inp -1202.238539503365 OK ( 0.22 sec) La.inp -8907.178393448126 OK ( 0.23 sec) Li.inp -7.448964316275 OK ( 0.03 sec) Lr.inp -33560.761446558688 OK ( 0.48 sec) Lu.inp -13847.754838320001 OK ( 0.27 sec) Md.inp -32034.920390459083 OK ( 0.46 sec) Mg.inp -199.838235999814 OK ( 0.05 sec) Mn.inp -1148.426745992361 OK ( 0.51 sec) Mo.inp -7.280764062212 OK ( 0.13 sec) Na.inp -162.164361900050 OK ( 1.51 sec) Nb.inp -3788.706944734597 OK ( 0.39 sec) Nd.inp -9285.360557295471 OK ( 1.18 sec) Ne.inp -128.741292431383 OK ( 1.02 sec) Ni.inp -1507.584369129006 OK ( 0.98 sec) N.inp -54.324392743876 OK ( 0.22 sec) No.inp -32781.062987846904 OK ( 0.25 sec) Np.inp -26324.227023421863 OK ( 0.24 sec) O.inp -74.916452218172 OK ( 0.21 sec) Os.inp -16293.593739778888 OK ( 0.60 sec) Pa.inp -25009.637645804229 OK ( 0.61 sec) Pb.inp -19523.620036653592 OK ( 1.12 sec) Pd.inp -4937.941493761922 OK ( 1.18 sec) P.inp -341.025422074612 OK ( 1.72 sec) Pm.inp -9651.249736044920 OK ( 0.78 sec) Po.inp -20670.502303047480 OK ( 0.66 sec) Pr.inp -8895.969300207924 OK ( 0.40 sec) Pt.inp -16995.855824396447 OK ( 0.42 sec) Pu.inp -27028.459891878822 OK ( 1.36 sec) Ra.inp -14723.104398983747 OK ( 0.17 sec) Rb.inp -2936.319637163682 OK ( 0.68 sec) Re.inp -15779.783125021484 OK ( 0.28 sec) Rh.inp -4682.991529519675 OK ( 0.13 sec) Rn.inp -21819.776384259414 OK ( 1.11 sec) Ru.inp -4438.882360361489 OK ( 0.61 sec) Sb.inp -6310.230407621439 OK ( 0.51 sec) Sc.inp -758.665287388330 OK ( 0.45 sec) Se.inp -2401.120959563852 OK ( 0.88 sec) Si.inp -289.360567005379 OK ( 0.62 sec) S.inp -398.093297681922 OK ( 0.64 sec) Sm.inp -10038.122558654821 OK ( 1.22 sec) Sn.inp -6019.814831869669 OK ( 0.58 sec) Sr.inp -3129.388218546497 OK ( 0.49 sec) Ta.inp -14795.474901677373 OK ( 0.68 sec) Tb.inp -11229.649115708393 OK ( 0.40 sec) Tc.inp -4206.714144398894 OK ( 0.28 sec) Te.inp -6614.277191170427 OK ( 0.94 sec) Th.inp -24362.665311389967 OK ( 1.14 sec) Ti.inp -849.069869775765 OK ( 0.81 sec) Tl.inp -18964.980392422691 OK ( 0.35 sec) Tm.inp -12943.673231341249 OK ( 1.38 sec) U.inp -25598.130377186058 OK ( 1.64 sec) V.inp -941.660675122608 OK ( 0.15 sec) W.inp -15283.018032218421 OK ( 0.71 sec) Xe.inp -5307.534782330809 OK ( 0.36 sec) Yb.inp -13395.794054369162 OK ( 0.41 sec) Y.inp -3333.557345854187 OK ( 0.28 sec) Zn.inp -1699.535304184783 OK ( 0.14 sec) Zr.inp -3536.662607697577 OK ( 0.49 sec) <<< /workspace/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2019-08-23_20-02-20/tests/ATOM/regtest-1 (45 of 179) done in 93.00 sec Starting regression tests in /workspace/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2019-08-23_20-02-20/tests/QS/regtest-nmr-uks-1 (53 of 179) >>> /workspace/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2019-08-23_20-02-20/tests/QS/regtest-ot C2H4-init.inp -12.67942274233262 OK ( 1.79 sec) C2H4.inp -13.40449179372096 OK ( 9.71 sec) He2_ddapc_constraint.inp -5.12409717641063 OK ( 8.77 sec) He2_ddapc_constraint-2.inp -45.93910141063537 OK ( 9.41 sec) He2_ddapc_constraint-3.inp -6.83736408161389 OK ( 14.19 sec) He2_none.inp -5.14307655580282 OK ( 4.43 sec) He2_none_full_all.inp -5.14633419449012 OK ( 9.63 sec) He2_none_full_single.inp -5.14635296460515 OK ( 9.15 sec) He2_none_full_inverse.inp -5.14635321493515 OK ( 9.22 sec) He2_lumos.inp - OK ( 13.98 sec) H2O-geo-ot-evals.inp -16.79779859561363 OK ( 5.17 sec) H2O-geo-ot-mols.inp -33.56384349082008 OK ( 10.54 sec) H2O-geo-ot-pdos.inp -17.11010057083327 OK ( 19.30 sec) H2O-geo-pdos.inp -17.11090886162137 OK ( 18.42 sec) H2O-geo-pdos_comp.inp -17.11090886166301 OK ( 21.11 sec) H2O-geo-ot-pdos-lumo-comp.inp -17.11010057083329 OK ( 20.64 sec) H2O-geo-pdos_comp_list.inp -17.11090886166301 OK ( 20.36 sec) H2O-geo-ot-lumo-all.inp -17.08951226957505 OK ( 14.03 sec) sic_ddapc_rt.inp -13.49756230182262 OK ( 4.71 sec) He2_ddapc_constraint-4.inp -5.11306984458355 OK ( 8.68 sec) H2-BECKE-MD.inp -1.22343353229853 OK ( 65.88 sec) H2-diffBECKE-ET_coupling.inp -1.242579463115982 OK ( 30.59 sec) sic_energy.inp -16.68885651350375 OK ( 2.51 sec) C2H4-elf.inp -13.40989428665441 OK ( 7.53 sec) He_a_xyz.inp -2.79892971636464 OK ( 0.57 sec) He_a_xz.inp -2.79892418663783 OK ( 0.56 sec) He_a_yz.inp -2.79892418663783 OK ( 0.59 sec) He_a_xy.inp -2.79892418663783 OK ( 0.55 sec) He_a_x.inp -2.79893091482718 OK ( 0.60 sec) He_a_y.inp -2.79893091482718 OK ( 0.57 sec) He_a_z.inp -2.79893091482718 OK ( 0.58 sec) <<< /workspace/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2019-08-23_20-02-20/tests/QS/regtest-ot (31 of 179) done in 355.00 sec Starting regression tests in /workspace/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2019-08-23_20-02-20/tests/QS/regtest-gapw (54 of 179) >>> /workspace/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2019-08-23_20-02-20/tests/ATOM/regtest-pseudo C-HF-q4.inp 0.0493498912 OK ( 55.80 sec) H-B3LYP-q1.inp 2.5421525675 OK ( 43.73 sec) O-B97-q6.inp 0.0006817004 OK ( 41.69 sec) O-PBE0-q6.inp 2055.4451599167 OK ( 94.67 sec) O_KG.inp 0.9385716534E-01 OK ( 0.14 sec) C_nlcc_1.inp -6.841350380260 OK ( 0.17 sec) C_nlcc_2.inp -6.886838336582 OK ( 0.95 sec) C_nlcc_3.inp 21.5267289983 OK ( 19.68 sec) C_nlcc_4.inp 1226.0111584648 OK ( 111.04 sec) upf1.inp -5.352864657647 OK ( 0.92 sec) upf2.inp -5.363886120382 OK ( 0.66 sec) ecp1.inp -5.362932801635 OK ( 0.15 sec) ecp2.inp -5.362932801635 OK ( 0.15 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 ( 0.44 sec) C_grb.inp -5.360945665362 OK ( 1.36 sec) Li_NLCC.inp 0.5527955347 OK ( 4.79 sec) <<< /workspace/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2019-08-23_20-02-20/tests/ATOM/regtest-pseudo (27 of 179) done in 384.00 sec Starting regression tests in /workspace/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2019-08-23_20-02-20/tests/QS/regtest-nmr-6 (55 of 179) >>> /workspace/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2019-08-23_20-02-20/tests/QS/regtest-tddfpt H2O_tddfpt-s-1.inp 0.604250E+00 OK ( 9.02 sec) H2O_tddfpt-t-1.inp 0.304926E+00 OK ( 11.97 sec) NO_tddfpt-s-1.inp 0.403576E+00 OK ( 44.26 sec) NO_tddfpt-t-1.inp 0.370439E+00 OK ( 45.11 sec) H2O_tddfpt-s-2.inp 0.547986E+00 OK ( 7.64 sec) H2O_tddfpt-t-2.inp 0.548674E+00 OK ( 10.19 sec) NO_tddfpt-t-2.inp 0.409701E+00 OK ( 40.56 sec) H2O_tddfpt-s-3.inp 0.549866E+00 OK ( 6.61 sec) H2O_tddfpt-t-3.inp 0.588369E+00 OK ( 8.97 sec) NO_tddfpt-s-3.inp 0.504784E+00 OK ( 26.71 sec) NO_tddfpt-t-3.inp 0.443382E+00 OK ( 39.69 sec) <<< /workspace/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2019-08-23_20-02-20/tests/QS/regtest-tddfpt (38 of 179) done in 255.00 sec Starting regression tests in /workspace/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2019-08-23_20-02-20/tests/QS/regtest-ot-1 (56 of 179) >>> /workspace/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2019-08-23_20-02-20/tests/QS/regtest-gw-ic-model IC_no_wf_update.inp 2.40 OK ( 96.19 sec) IC_wavefunction_update.inp -2.50 OK ( 77.61 sec) <<< /workspace/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2019-08-23_20-02-20/tests/QS/regtest-gw-ic-model (46 of 179) done in 175.00 sec Starting regression tests in /workspace/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2019-08-23_20-02-20/tests/SE/regtest-2-2 (57 of 179) >>> /workspace/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2019-08-23_20-02-20/tests/QS/regtest-ls-rtp H2O-ls-emd.inp -17.08906866055445 OK ( 15.42 sec) H2O-ls-emd-ewindow.inp 0.05293807927656 OK ( 10.68 sec) H2O-ls-emd-ngs.inp -17.02550719537104 OK ( 5.42 sec) H2O-ls-rtp-bch.inp -17.08907706661389 OK ( 6.21 sec) H2O-ls-rtp.inp -17.08907732640686 OK ( 9.98 sec) H2O-ls-rtp-scf-restart.inp -17.08907732640686 OK ( 2.98 sec) H2O-ls-emd-scf-restart.inp -17.08906866055445 OK ( 3.82 sec) H2O-ls-emd-mcweeny.inp -17.08906866055446 OK ( 12.20 sec) H2O-ls-emd-mcweeny-rt-restart.inp -17.08905987336006 OK ( 4.09 sec) emd-KG.inp -18.11820168793887 OK ( 8.54 sec) H2plus-ls-rtp.inp -0.52809706445746 OK ( 6.06 sec) H2plus-ls-rtp2.inp -0.53624161700164 OK ( 6.32 sec) H2O-ls-emd-mixing.inp -17.08894042535790 OK ( 24.22 sec) Ar_mixed_aa_planar-rtp-osc-field.inp -21.07372556817139 OK ( 290.35 sec) <<< /workspace/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2019-08-23_20-02-20/tests/QS/regtest-ls-rtp (35 of 179) done in 412.00 sec Starting regression tests in /workspace/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2019-08-23_20-02-20/tests/QS/regtest-gapw-1 (58 of 179) >>> /workspace/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2019-08-23_20-02-20/tests/Fist/regtest-7-1 uo2_shell_nve.inp -0.118520798627E+03 OK ( 7.53 sec) uo2_shell_nve_r.inp -0.118527186788E+03 OK ( 7.87 sec) uo2_shell_nvt.inp -0.118491617892E+03 OK ( 7.93 sec) uo2_shell_nvt_res.inp -0.118452233677E+03 OK ( 11.78 sec) uo2_shell_nvt_res_2.inp -0.118456366184E+03 OK ( 13.77 sec) uo2_shell_npti_b.inp -0.118474601750E+03 OK ( 8.41 sec) uo2_shell_npti.inp -0.118479980258E+03 OK ( 8.46 sec) uo2_shell_npt300.inp -0.118480543474E+03 OK ( 8.44 sec) uo2_shell_npt_msd.inp -0.118500766505E+03 OK ( 0.20 sec) uo2_nvt-1.inp -0.148187064345E+02 OK ( 0.77 sec) uo2_nvt.inp -0.148123953364E+02 OK ( 0.76 sec) uo2_nvt_0.inp -0.400382176035E+00 OK ( 3.84 sec) uo2_nvt_1.inp -0.709095213213E+01 OK ( 0.42 sec) uo2_nvt_2.inp -0.708697516574E+01 OK ( 3.79 sec) uo2_nvt_3.inp -0.707933127356E+01 OK ( 3.95 sec) uo2_nvt_4.inp -0.708325654905E+01 OK ( 3.98 sec) uo2_shell_nvt_shnose.inp -0.118490839488E+03 OK ( 7.97 sec) uo2_shell_nvt_shnose_r.inp -0.118456979583E+03 OK ( 8.23 sec) uo2_shell_nvt_shnose_b.inp -0.118480159371E+03 OK ( 8.10 sec) uo2_shell_nvt_shnose_c.inp -0.118482609833E+03 OK ( 7.96 sec) uo2_shell_nvt_shnosemass.inp -0.118480159371E+03 OK ( 8.23 sec) uo2_shell_nvt_shnosemass_r.inp -0.118439337147E+03 OK ( 8.13 sec) uo2_shell_nve_shnose.inp -0.118486599707E+03 OK ( 13.67 sec) uo2_shell_nvt_tkind.inp -0.118491617892E+03 OK ( 7.89 sec) uo2_shell_nvt_tkind_1.inp -0.118491617892E+03 OK ( 7.71 sec) uo2_shell_nvt_shCSVR.inp -0.118475372005E+03 OK ( 7.77 sec) uo2_shell_nvt_shCSVR_NOSE.inp -0.118490839488E+03 OK ( 7.99 sec) uo2_shell_nvt_shCSVR_R.inp -0.118434129293E+03 OK ( 7.85 sec) uo2_shell_npe_1.inp -0.118520483143E+03 OK ( 8.29 sec) uo2_shell_npe_2.inp -0.118483192177E+03 OK ( 8.56 sec) uo2_shell_npe_2res.inp -0.118447611436E+03 OK ( 8.56 sec) uo2_shell_npe_3.inp -0.118512674801E+03 OK ( 8.67 sec) uo2_shell_npe_4.inp -0.118512945670E+03 OK ( 8.72 sec) uo2_shell_npe_5.inp -0.118481755547E+03 OK ( 8.64 sec) uo2_shell_npe_6.inp -0.118483273824E+03 OK ( 8.58 sec) uo2_shell_nve_vdt.inp -0.118528714746E+03 OK ( 18.34 sec) uo2_shell_nve_vdt_r.inp -0.118525319398E+03 OK ( 18.50 sec) uo2_shell_npt_vdt.inp -0.118264970082E+03 OK ( 19.88 sec) uo2_shell_npt_vdt_2.inp -0.117998080269E+03 OK ( 19.92 sec) uo2_shell_nve_dsc.inp -0.117674397581E+03 OK ( 15.88 sec) uo2_shell_npt_dsc.inp -0.118068236454E+03 OK ( 36.23 sec) uo2_shell_nve_zbl.inp -0.118482304333E+03 OK ( 14.41 sec) uo2_shell_nve_cascade.inp -0.118497693908E+03 OK ( 13.97 sec) UO2-4x4x4-core-forces.inp 0.000000 OK ( 2.58 sec) UO2-4x4x4-core-shell-debug.inp 0.0000137132 OK ( 5.61 sec) UO2-4x4x4-shell-forces.inp 0.000000 OK ( 2.72 sec) UO2-4x4x4-autofit.inp -948.240950200039151 OK ( 2.88 sec) UO2-2x2x2-conn_user.inp 1 OK ( 0.63 sec) UO2-2x2x2-conn_user_nvt.inp -0.774510363915E+02 OK ( 0.96 sec) UO2-2x2x2-coord-0.inp -77.461096471996385 OK ( 0.65 sec) UO2-2x2x2-coord-1.inp -77.461096471996385 OK ( 0.63 sec) UO2-2x2x2-coord-2.inp -77.461096471996385 OK ( 0.65 sec) UO2-2x2x2-coord-3.inp -77.461096471996385 OK ( 0.62 sec) UO2-2x2x2-coord-scaled-1.inp -77.461096482420359 OK ( 0.65 sec) <<< /workspace/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2019-08-23_20-02-20/tests/Fist/regtest-7-1 (21 of 179) done in 447.00 sec Starting regression tests in /workspace/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2019-08-23_20-02-20/tests/QS/regtest-pao-4 (59 of 179) >>> /workspace/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2019-08-23_20-02-20/tests/Fist/regtest-7-2 UO2-2x2x2-coord-scaled-2.inp -77.461096482420359 OK ( 0.65 sec) UO2-2x2x2-coord-scaled-3.inp -77.461096482420359 OK ( 0.68 sec) UO2-2x2x2-binary_restart-1.inp -77.451036391549238 OK ( 0.93 sec) UO2-2x2x2-binary_restart-2.inp -77.426819124310654 OK ( 0.97 sec) UO2-2x2x2-binary_restart-3.inp -77.401272663672458 OK ( 1.00 sec) UO2-2x2x2-binary_restart-4.inp -77.384190547742051 OK ( 0.99 sec) UO2-2x2x2-binary_restart-cs-1.inp -118.496049328333470 OK ( 1.28 sec) UO2-2x2x2-binary_restart-cs-2.inp -118.466826928839652 OK ( 1.30 sec) UO2-2x2x2-binary_restart-cs-3.inp -118.436664461699365 OK ( 1.39 sec) UO2-2x2x2-binary_restart-cs-4.inp -118.419916184934863 OK ( 1.47 sec) UO2-2x2x2-binary_restart-scaled-1.inp -77.451036422535893 OK ( 0.93 sec) UO2-2x2x2-binary_restart-scaled-2.inp -77.426818554410247 OK ( 0.96 sec) UO2-2x2x2-binary_restart-scaled-3.inp -77.401271299843870 OK ( 0.97 sec) UO2-2x2x2-binary_restart-scaled-4.inp -77.384189078997892 OK ( 1.00 sec) UO2-2x2x2-binary_restart-cs-scaled-1.inp -118.496049653055621 OK ( 1.33 sec) UO2-2x2x2-binary_restart-cs-scaled-2.inp -118.466826735735395 OK ( 1.29 sec) UO2-2x2x2-binary_restart-cs-scaled-3.inp -118.436663515106204 OK ( 1.36 sec) UO2-2x2x2-binary_restart-cs-scaled-4.inp -118.419914424522744 OK ( 1.36 sec) UO2-switch2binary_restart-1.inp -77.426302152735076 OK ( 1.19 sec) UO2-switch2binary_restart-2.inp -77.379440574248093 OK ( 1.26 sec) UO2-switch2binary_restart-3.inp -77.372160495540015 OK ( 1.22 sec) UO2-2x2x2-binary_restart-cs-5.inp -118.421184095763408 OK ( 1.44 sec) UO2-2x2x2-binary_restart-cs-6.inp -118.437600911559485 OK ( 1.29 sec) UO2-2x2x2-binary_restart-cs-7.inp -118.436969662520966 OK ( 2.20 sec) UO2-2x2x2-binary_restart-cs-8.inp -118.440297889293475 OK ( 2.35 sec) UO2-2x2x2-non-harm-cs.inp -118.471207246617155 OK ( 3.07 sec) UO2-2x2x2-genpot_units.inp -77.461096432231230 OK ( 1.60 sec) UO2-2x2x2-binary_restart-npt-nve-1.inp -77.447361627232709 OK ( 0.95 sec) UO2-2x2x2-binary_restart-npt-nve-2.inp -77.423550550309741 OK ( 1.59 sec) UO2-2x2x2-binary_restart-npt-nve-cs-1.inp -118.496676418722501 OK ( 1.29 sec) UO2-2x2x2-binary_restart-npt-nve-cs-2.inp -118.468200950219398 OK ( 2.04 sec) UO2-2x2x2-binary_restart-nve-npt-1.inp -77.451043466455232 OK ( 0.92 sec) UO2-2x2x2-binary_restart-nve-npt-2.inp -77.422933585101376 OK ( 1.66 sec) UO2-2x2x2-binary_restart-nve-npt-cs-1.inp -118.508379553618170 OK ( 1.27 sec) UO2-2x2x2-binary_restart-nve-npt-cs-2.inp -118.506726020460349 OK ( 2.12 sec) UO2-2x2x2-cascade-1.inp -77.223324647986942 OK ( 6.40 sec) UO2-2x2x2-nocs2cs-nve-1.inp -77.451043466455232 OK ( 0.90 sec) UO2-2x2x2-nocs2cs-nve-2.inp -118.461799043115150 OK ( 1.23 sec) UO2-2x2x2-nocs2cs-nve-3.inp -77.400354384089724 OK ( 0.91 sec) UO2-2x2x2-nocs2cs-nvt-1.inp -77.451036391549238 OK ( 0.98 sec) UO2-2x2x2-nocs2cs-nvt-2.inp -118.463066793266449 OK ( 1.37 sec) UO2-2x2x2-nocs2cs-nvt-3.inp -77.402157165972994 OK ( 0.98 sec) UO2-2x2x2-nocs2cs-npt-1.inp -77.447361627232709 OK ( 0.95 sec) UO2-2x2x2-nocs2cs-npt-2.inp -118.468476040377340 OK ( 1.35 sec) UO2-2x2x2-nocs2cs-npt-3.inp -77.400614122543786 OK ( 0.98 sec) UO2-2x2x2-nocs2cs-nvt2nve-1.inp -77.451036391549238 OK ( 0.99 sec) UO2-2x2x2-nocs2cs-nvt2nve-2.inp -118.463067373915095 OK ( 1.27 sec) UO2-2x2x2-nocs2cs-nvt2nve-3.inp -77.402162598499274 OK ( 0.93 sec) UO2-2x2x2-geo_opt-bfgs.inp -77.448416774070452 OK ( 1.30 sec) UO2-2x2x2-geo_opt-cg.inp -77.448416774067383 OK ( 0.91 sec) UO2-2x2x2-geo_opt-lbfgs.inp -77.448416774070907 OK ( 0.84 sec) UO2-2x2x2-cs-geo_opt-bfgs.inp -118.530158827844758 OK ( 2.99 sec) UO2-2x2x2-cs-geo_opt-cg.inp -118.530158827851466 OK ( 0.63 sec) UO2-2x2x2-cs-geo_opt-lbfgs.inp -118.530158827855189 OK ( 0.67 sec) UO2-4x4x4-fixd.inp -619.588154772225380 OK ( 2.05 sec) UO2-4x4x4-cs-fixd.inp 0.008410 OK ( 3.07 sec) UO2-4x4x4-cs-fixd-restart.inp 0.017655 OK ( 3.04 sec) UO2-4x4x4-cs-fixd-nvt.inp 0.041076 OK ( 4.13 sec) UO2-4x4x4-cs-fixd-npt.inp 0.045987 OK ( 2.37 sec) <<< /workspace/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2019-08-23_20-02-20/tests/Fist/regtest-7-2 (52 of 179) done in 109.00 sec Starting regression tests in /workspace/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2019-08-23_20-02-20/tests/QS/regtest-pod (60 of 179) >>> /workspace/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2019-08-23_20-02-20/tests/DFTB/regtest-scc-2 base1.inp -4.08611632954555 OK ( 1.66 sec) base2.inp -4.08611630192434 OK ( 8.62 sec) base3.inp -4.08519715577319 OK ( 12.55 sec) str1.inp -4.08612900850098 OK ( 40.07 sec) str2.inp -32.67544573650541 OK ( 198.12 sec) str3.inp -4.08521550626912 OK ( 191.18 sec) <<< /workspace/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2019-08-23_20-02-20/tests/DFTB/regtest-scc-2 (29 of 179) done in 455.00 sec Starting regression tests in /workspace/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2019-08-23_20-02-20/tests/Fist/regtest-5 (61 of 179) >>> /workspace/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2019-08-23_20-02-20/tests/QS/regtest-rtp-3 wfn_mix_0.inp -17.19408422718460 OK ( 17.08 sec) wfn_mix_1.inp -16.04727317022832 OK ( 4.10 sec) wfn_mix_2.inp -17.19408422718461 OK ( 32.84 sec) wfn_mix_loc-0.inp -17.18852591875699 OK ( 16.37 sec) wfn_mix_loc-1.inp -16.86459883778814 OK ( 17.26 sec) wfn_mix_loc_mark-0.inp -17.18852591875699 OK ( 16.39 sec) wfn_mix_loc_mark-1.inp -16.75084004876510 OK ( 11.78 sec) H2O_excit_emd.inp -0.166780672968E+02 OK ( 23.91 sec) H2O-delta-01.inp -16.81088193410584 OK ( 94.67 sec) H2O-delta-02.inp -17.17819891050733 OK ( 45.87 sec) H2O-delta-03.inp -16.81088185881392 OK ( 93.13 sec) H2O-delta-04.inp -17.17819854564468 OK ( 44.61 sec) H2O_rtp_dbcsr_gemm.inp -0.171661642587E+02 OK ( 23.43 sec) H2O_added_mos_emd.inp -17.16616425765394 OK ( 20.41 sec) <<< /workspace/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2019-08-23_20-02-20/tests/QS/regtest-rtp-3 (33 of 179) done in 467.00 sec >>> /workspace/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2019-08-23_20-02-20/tests/QMMM/SE/regtest water_3.inp -0.127773471727E+02 OK ( 0.79 sec) mol.inp -0.713831957463E+02 OK ( 41.07 sec) h2_dbg_0.inp -0.752127006152E-02 OK ( 0.45 sec) h2_dbg_1.inp 0.744910443617E-01 OK ( 0.42 sec) h2_dbg_-2_2.inp -316.51427641772011 OK ( 0.07 sec) h2_dbg_-2.inp -14.74473538369448 OK ( 0.08 sec) water_3_fdbg.inp -348.94150458005100 OK ( 1.79 sec) water_3_fdbg_inv.inp -352.12828908277049 OK ( 1.96 sec) water_3_full.inp -12.8190719912 OK ( 1.07 sec) water_3_full_num.inp -12.8190719693 OK ( 1.13 sec) water_3_NOwalls.inp -0.127907027267E+02 OK ( 5.51 sec) water_3_walls.inp -0.127764135533E+02 OK ( 5.58 sec) water_3_walls_q.inp -0.127866977452E+02 OK ( 5.57 sec) zwitt.inp -0.336338875788E+02 OK ( 5.54 sec) mol_CSVR_gen1.inp -0.376904929147E+02 OK ( 15.26 sec) mol_CSVR_gen2.inp -0.376750907406E+02 OK ( 15.05 sec) mol_CSVR_gen3.inp -0.377007451987E+02 OK ( 14.55 sec) mol_sph_cut.inp -0.707096968263E+02 OK ( 18.91 sec) <<< /workspace/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2019-08-23_20-02-20/tests/QMMM/SE/regtest (51 of 179) done in 142.00 sec >>> /workspace/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2019-08-23_20-02-20/tests/QS/regtest-pao-1 H2_ref.inp -1.160920966911983 OK ( 5.00 sec) H2_pao_exp.inp -1.160920889690757 OK ( 22.83 sec) H2_pao_fock.inp -1.160920879097957 OK ( 20.88 sec) H2_pao_rotinv.inp -1.160920882471515 OK ( 11.58 sec) H2_pao_gth.inp -1.160920853949140 OK ( 16.33 sec) H2_pao_MD.inp -0.116085622093E+01 OK ( 19.70 sec) H2_pao_exp_checkgrad.inp - OK ( 4.47 sec) H2_pao_fock_checkgrad.inp - OK ( 5.92 sec) H2_pao_rotinv_checkgrad.inp - OK ( 4.81 sec) H2_pao_gth_checkgrad.inp - OK ( 8.99 sec) H2_pao_fock_checkforces.inp - OK ( 19.87 sec) H2_pao_rotinv_checkforces.inp - OK ( 18.77 sec) H2O_hybrid_ML.inp -17.187378917500485 OK ( 7.31 sec) <<< /workspace/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2019-08-23_20-02-20/tests/QS/regtest-pao-1 (48 of 179) done in 171.00 sec Starting regression tests in /workspace/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2019-08-23_20-02-20/tests/QS/regtest-almo-1 (64 of 179) Starting regression tests in /workspace/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2019-08-23_20-02-20/tests/QS/regtest-nmr-1 (62 of 179) >>> /workspace/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2019-08-23_20-02-20/tests/QS/regtest-slab hbn3_1h2o_ff.inp 7.74956799 OK ( 96.03 sec) hbn3_1h2o_ff_pyz.inp 29.86872919 OK ( 93.84 sec) hbn3_1h2o_dipcor_ff.inp 13.98723226 OK ( 98.03 sec) hbn3_1h2o_dipcor_ff_pyz.inp 31.32531993 OK ( 97.30 sec) hbn3_1h2o_ff_pyz_2dps.inp 30.03289242 OK ( 87.43 sec) <<< /workspace/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2019-08-23_20-02-20/tests/QS/regtest-slab (26 of 179) done in 476.00 sec Starting regression tests in /workspace/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2019-08-23_20-02-20/tests/Fist/regtest-1-4 (65 of 179) >>> /workspace/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2019-08-23_20-02-20/tests/QMMM/QS/regtest-1 Ar-qmmm.inp -5.23877205270772 OK ( 1.05 sec) H2O-qmmm-gauss-1.inp -16.70851092183909 OK ( 18.92 sec) H2O-qmmm-gauss-2.inp -16.86188849951898 OK ( 2.67 sec) H2O-qmmm-gauss-3.inp -16.83342020737358 OK ( 3.49 sec) H2O-qmmm-gauss-4.inp -16.8201504947 OK ( 7.39 sec) H2O-qmmm-gauss-5.inp -16.86188849951898 OK ( 2.57 sec) H2O-qmmm-gauss-6.inp -16.78375982392697 OK ( 2.51 sec) H2O-qmmm-gauss-7.inp -16.89896479547880 OK ( 2.55 sec) H2O-qmmm-gauss-8.inp -16.87501328402681 OK ( 2.53 sec) H2O-qmmm-gauss-9.inp -16.69361998788066 OK ( 2.02 sec) H2O-qmmm-gauss-10.inp -16.76034008277381 OK ( 1.85 sec) H2O-qmmm-gauss-11.inp -16.5977721447 OK ( 3.89 sec) H2O-qmmm-gauss-12.inp -16.85836829399453 OK ( 2.63 sec) H2O-qmmm-gauss-13.inp -16.67363982385438 OK ( 7.31 sec) H2O-qmmm-none-1.inp -16.8984814277 OK ( 5.08 sec) H2O-qmmm-gauss-14.inp -17.1808434448 OK ( 12.94 sec) H2O-qmmm-gauss-15.inp -17.1591059585 OK ( 2.81 sec) H2O-qmmm-gauss-16.inp -17.1808130385 OK ( 5.68 sec) H2O-qmmm-gauss-17.inp -17.1808263887 OK ( 5.61 sec) H2O-qmmm-gauss-18.inp -17.4328106395 OK ( 9.29 sec) H2O-qmmm-gauss-19.inp -17.4328106395 OK ( 9.48 sec) H2O-qmmm-none-force-mixing-1.inp -33.47241414134167 OK ( 81.56 sec) H2O-qmmm-gauss-force-mixing-1.inp -50.19552620359777 OK ( 117.10 sec) <<< /workspace/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2019-08-23_20-02-20/tests/QMMM/QS/regtest-1 (40 of 179) done in 319.00 sec Starting regression tests in /workspace/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2019-08-23_20-02-20/tests/SE/regtest-3-4 (66 of 179) Starting regression tests in /workspace/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2019-08-23_20-02-20/tests/QS/regtest-ot-2 (63 of 179) >>> /workspace/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2019-08-23_20-02-20/tests/SE/regtest-2-2 Pt-cis-2xpet3Cl2.inp -3116.62376488247082 OK ( 5.30 sec) ZrF2-PM6.inp -986.05934590950505 OK ( 0.70 sec) Hg_cat.inp -17.60873200000000 OK ( 0.12 sec) Hg_dicat.inp 679.86329923655944 OK ( 0.05 sec) Hg_dicat2.inp 679.86329923655944 OK ( 0.04 sec) Hg_dicat3.inp 679.86329923655944 OK ( 0.04 sec) Fe2.inp -841.18110698087844 OK ( 0.22 sec) FeC.inp -545.05816363206441 OK ( 0.16 sec) FeH_1cat.inp -427.83088810217504 OK ( 0.19 sec) FeH_7cat.inp -144.32569270051397 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 -3116.33141968348491 OK ( 5.05 sec) Pt-cis-2xpet3Cl2-si-noc.inp -3116.62376488247082 OK ( 5.33 sec) CH3Cl2.inp -675.24590158166961 OK ( 1.59 sec) c2h5cl.inp -567.95662868872796 OK ( 12.63 sec) sio2.inp -655.26147156431944 OK ( 4.05 sec) stp1.inp -1789.84713338782331 OK ( 0.24 sec) stp2.inp -1866.80999960499321 OK ( 0.32 sec) stp3.inp -1830.57737362865578 OK ( 0.33 sec) stp4.inp -1855.59205973407825 OK ( 0.28 sec) stp6.inp -1789.84713338782331 OK ( 0.24 sec) scan_zn_1w_cp2k.inp -282.31129947389513 OK ( 2.42 sec) zn_1w_debug.inp -329.29454943709692 OK ( 12.00 sec) H2O-32.inp -10178.11028409481332 OK ( 14.70 sec) O2-UKS-MNDO-relax_multip.inp -641.59778113983691 OK ( 0.29 sec) 2h2o_disp1.inp -649.05174548613786 OK ( 0.19 sec) 2h2o_disp2.inp -649.05174548613786 OK ( 0.20 sec) 2h2o_disp3.inp -649.14047694571320 OK ( 0.43 sec) <<< /workspace/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2019-08-23_20-02-20/tests/SE/regtest-2-2 (57 of 179) done in 77.00 sec Starting regression tests in /workspace/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2019-08-23_20-02-20/tests/QS/regtest-sccs-2 (67 of 179) >>> /workspace/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2019-08-23_20-02-20/tests/Pimd/regtest-1 h2o_pint_fist_nose.inp 1.0721132870718056E-002 OK ( 0.25 sec) h2o_pint_fist_nose_restart.inp 1.0723685835629521E-002 OK ( 0.45 sec) h2o_pint_qs_nve.inp -17.137404051108657 OK ( 52.15 sec) h2o_pint_qs_nose.inp -17.129537082523921 OK ( 50.23 sec) h2o_pint_qs_nose_restart.inp -17.129536882869235 OK ( 46.52 sec) h2o_pint_exact_harm.inp 2.8542777100474888E-003 OK ( 0.32 sec) h2o_pint_rpmd.inp 1.1503487725277883E-002 OK ( 0.33 sec) h2o_pint_constraints_nose.inp 9.7527488124538198E-003 OK ( 0.35 sec) h2o_pint_constraints_exact.inp 2.8127812079331727E-003 OK ( 0.32 sec) he32_only.inp -6.8432379611996051E-005 OK ( 69.10 sec) he32_only_restart.inp -6.9355037438371308E-005 OK ( 64.81 sec) water-in-helium.inp 1.0717546824070656E-003 OK ( 64.95 sec) water-in-helium-restart.inp 1.0716120146125484E-003 OK ( 61.50 sec) water-in-helium-lastforce.inp 1.0708166830830854E-003 OK ( 60.79 sec) <<< /workspace/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2019-08-23_20-02-20/tests/Pimd/regtest-1 (11 of 179) done in 508.00 sec Starting regression tests in /workspace/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2019-08-23_20-02-20/tests/QS/regtest-dm-ls-scf-3 (68 of 179) >>> /workspace/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2019-08-23_20-02-20/tests/QS/regtest-nmr-uks-1 O2-UKS-NMR-1.inp 0.681255E+03 OK ( 14.43 sec) O2-UKS-NMR-2.inp 0.681851E+03 OK ( 14.85 sec) O2-UKS-NMR-3.inp 0.681219E+03 OK ( 14.32 sec) O2-UKS-NMR-4.inp 0.714205E+03 OK ( 9.10 sec) O2-UKS-NMR-5.inp 0.681851E+03 OK ( 14.95 sec) O2-UKS-NMR-6.inp 0.681851E+03 OK ( 14.88 sec) O2-UKS-NMR-7.inp 0.681338E+03 OK ( 14.78 sec) O2-UKS-NMR-8.inp 0.681851E+03 OK ( 14.77 sec) O2-UKS-NMR-9.inp 0.681219E+03 OK ( 14.11 sec) O2-UKS-NMR-10.inp 0.681338E+03 OK ( 15.36 sec) O2-UKS-NMR-11.inp 0.681851E+03 OK ( 14.88 sec) O2-UKS-NMR-12.inp 0.681010E+03 OK ( 15.09 sec) <<< /workspace/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2019-08-23_20-02-20/tests/QS/regtest-nmr-uks-1 (53 of 179) done in 176.00 sec >>> /workspace/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2019-08-23_20-02-20/tests/QS/regtest-xc 1He_PBE.inp -2.892132544940 OK ( 0.03 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 ( 0.02 sec) 3He_PBEsol.inp -1.865368393941 OK ( 0.02 sec) 3He_PBE0.inp -1.898189558770 OK ( 0.02 sec) 3He_PBEsol0.inp -1.874085008704 OK ( 0.03 sec) 1Ne_PBE.inp -128.831202892088 OK ( 0.03 sec) 1Ne_PBEsol.inp -128.492082107564 OK ( 0.04 sec) 1Ne_PBE0.inp -128.836041444428 OK ( 0.04 sec) 1Ne_PBEsol0.inp -128.596981446281 OK ( 0.04 sec) 1H2_PBE.inp -1.15888443194966 OK ( 76.98 sec) 3H2_PBE.inp -0.79527067237464 OK ( 127.60 sec) 1H2_PBEsol.inp -1.14060061541862 OK ( 75.69 sec) 3H2_PBEsol.inp -0.77570074529717 OK ( 127.71 sec) <<< /workspace/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2019-08-23_20-02-20/tests/QS/regtest-xc (37 of 179) done in 414.00 sec Starting regression tests in /workspace/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2019-08-23_20-02-20/tests/QS/regtest-hole-funct (69 of 179) Starting regression tests in /workspace/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2019-08-23_20-02-20/tests/MC/regtest (70 of 179) >>> /workspace/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2019-08-23_20-02-20/tests/QS/regtest-gpw-2-3 hcn_ts.inp -0.5846764182 OK ( 16.69 sec) hcn_ts_r.inp 0.0841824074 OK ( 16.77 sec) hcn_ts_kdimer.inp -0.0006648450 OK ( 16.96 sec) hcn_ts_fix_e.inp -0.0641025071 OK ( 34.45 sec) hcn_ts_fix_x.inp 1.2200000000 OK ( 34.15 sec) hcn_ts_fix_y.inp -0.0003000000 OK ( 33.06 sec) hcn_ts_fix_z.inp 0.0000000000 OK ( 33.87 sec) hcn_md.inp -16.50121471893119 OK ( 17.64 sec) hcn_meta_coord.inp -16.65113632018286 OK ( 20.21 sec) hcn_meta_chaincoord.inp -16.64019903523831 OK ( 20.07 sec) hcn_meta_chaincoord_kind.inp -16.64019903523831 OK ( 19.86 sec) H2O_meta_pop.inp -17.15519741253327 OK ( 22.53 sec) H2O_meta_langevin.inp -17.16840561125554 OK ( 27.34 sec) Au13ico_mtd.inp -433.32355790138735 OK ( 71.46 sec) Au12_rmsd_AB_mtd.inp -397.79481882162122 OK ( 50.95 sec) Au12_rmsd_A_mtd.inp -397.77606915976401 OK ( 51.76 sec) H2O-tpss_lsd.inp -34.34058398102033 OK ( 40.62 sec) <<< /workspace/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2019-08-23_20-02-20/tests/QS/regtest-gpw-2-3 (18 of 179) done in 535.00 sec Starting regression tests in /workspace/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2019-08-23_20-02-20/tests/SE/regtest-3-2 (71 of 179) >>> /workspace/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2019-08-23_20-02-20/tests/QS/regtest-plus_u H2O-rks-diag.inp 0.00810388133888 OK ( 10.13 sec) H2O-rks-otcg.inp 0.00810424612683 OK ( 11.58 sec) H2O-uks-diag.inp 0.00708260994890 OK ( 10.03 sec) H2O-uks-otcg.inp 0.00708256763041 OK ( 15.62 sec) H2O-rks-diag-mulliken.inp 0.04016461184287 OK ( 10.73 sec) H2O-rks-otcg-mulliken.inp 0.04016161501548 OK ( 13.56 sec) H2O-uks-diag-mulliken.inp 0.04340477284229 OK ( 10.78 sec) H2O-uks-otcg-mulliken.inp 0.04340807277922 OK ( 12.66 sec) H2O-rks-diag-lowdin.inp 0.03063888608549 OK ( 4.03 sec) H2O-rks-otcg-lowdin.inp 0.03063889566710 OK ( 0.71 sec) H2O-uks-diag-lowdin.inp 0.03279091877786 OK ( 5.57 sec) H2O-uks-otcg-lowdin.inp 0.03279099850779 OK ( 5.81 sec) H2O-rks-u_ramping.inp 0.04016157925657 OK ( 27.88 sec) H2O-uks-u_ramping.inp 0.04016672581251 OK ( 48.24 sec) H2O-rks-u_ramping_reset.inp 0.04016030388804 OK ( 38.10 sec) H2O-uks-u_ramping_reset.inp 0.04016518529604 OK ( 62.20 sec) <<< /workspace/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2019-08-23_20-02-20/tests/QS/regtest-plus_u (44 of 179) done in 293.00 sec Starting regression tests in /workspace/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2019-08-23_20-02-20/tests/QS/regtest-bs (72 of 179) >>> /workspace/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2019-08-23_20-02-20/tests/QS/regtest-gpw-6-2 si8_noort_broy_wc_jacobi_all.inp 121.0552249491 OK ( 58.63 sec) si8_noort_broy_wc_jacobi_ene2.inp 46.9885698964 OK ( 59.38 sec) si8_noort_broy_wc_jacobi_ene1.inp 153.0248272539 OK ( 59.12 sec) si8_noort_broy_wc_direct_ene.inp 555.1772188686 OK ( 58.27 sec) si8_lsd_broy_stm.inp -30.92831595105471 OK ( 52.55 sec) si8_lsd_broy_wc_ene.inp 1440.4657848817 OK ( 42.64 sec) si8_lsd_broy_wc.inp 2032.3804946652 OK ( 42.72 sec) <<< /workspace/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2019-08-23_20-02-20/tests/QS/regtest-gpw-6-2 (41 of 179) done in 376.00 sec Starting regression tests in /workspace/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2019-08-23_20-02-20/tests/QS/regtest-dft-filtermat (73 of 179) >>> /workspace/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2019-08-23_20-02-20/tests/QS/regtest-gpw-4 H2O-5.inp -17.14546535885577 OK ( 4.29 sec) H2O-6.inp -17.14603641576939 OK ( 1.55 sec) H2-geo-1.inp -0.58531808517416 OK ( 3.45 sec) H2-geo-2.inp -1.12365243716354 OK ( 11.77 sec) H2-geo-3.inp -1.12364549811055 OK ( 10.66 sec) H2-geo-4.inp -1.09108573590440 OK ( 29.05 sec) H2-geo-5.inp -1.15154865140787 OK ( 85.25 sec) Cu.inp -64.51883502592328 OK ( 5.33 sec) H2O-debug-1.inp -8.12084591824418 OK ( 11.80 sec) H2O-debug-2.inp -16.00183627256370 OK ( 4.23 sec) H2O-debug-3.inp -15.74262975087414 OK ( 2.62 sec) H2O-debug-4.inp -15.74262975087414 OK ( 2.56 sec) C2H4-meta.inp -14.34735860769278 OK ( 3.37 sec) test-pdb.inp -115.77996962493064 OK ( 17.11 sec) H2O+SC.inp - OK ( 7.56 sec) spin_restraint.inp -4.63868802467607 OK ( 9.06 sec) H2O-meta_g.inp -17.16168353864565 OK ( 23.20 sec) H2O-meta_hydro.inp -77.65379785725673 OK ( 23.60 sec) H2O-7.inp -17.14737299477587 OK ( 6.42 sec) H2O_wavelet_free.inp -16.59417144697732 OK ( 7.25 sec) H2O_wavelet_free2.inp -16.58217277102576 OK ( 7.29 sec) H2O_wavelet_XZ.inp -16.58705134777257 OK ( 5.62 sec) NO2-EFG-1.inp 0.2895206349771922E+00 OK ( 4.60 sec) H2O-8.inp -16.99998002341022 OK ( 3.96 sec) H2O-9.inp -17.16151288983609 OK ( 26.69 sec) H.inp -0.40345508311902 OK ( 4.73 sec) basis_none_1.inp -17.10569678703753 OK ( 44.73 sec) basis_none_2.inp -17.11076726662866 OK ( 32.04 sec) cell-1.inp -21.0495583581 OK ( 2.98 sec) cell-2.inp -21.0496558677 OK ( 2.68 sec) He3_multi_ddapc.inp -7.33496693741117 OK ( 4.94 sec) N.inp -9.66927782045851 OK ( 2.77 sec) N_notfixedMM.inp -9.66080047890003 OK ( 2.85 sec) h2o-otdiag.inp -17.09951347001401 OK ( 3.71 sec) h2o-diag.inp -16.10105776220370 OK ( 1.67 sec) h2o-diag-sub.inp -17.10796281400148 OK ( 4.55 sec) h2o-otdiag-lsd.inp -12.43939517292131 OK ( 4.10 sec) H2O-extpot.inp -17.140002715561568 OK ( 15.63 sec) H-extpot.inp 0.367583149161545 OK ( 4.51 sec) H2O-analytic_vee.inp -17.165089831978854 OK ( 20.14 sec) H2O-read_cube.inp -17.165069594465500 OK ( 14.86 sec) 2H2O_meta_welltemp.inp -34.16302155141426 OK ( 17.84 sec) ND3_meta_welltemp.inp -11.80921591725915 OK ( 7.37 sec) H2O-gapw.inp -17.13880431623739 OK ( 8.81 sec) <<< /workspace/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2019-08-23_20-02-20/tests/QS/regtest-gpw-4 (16 of 179) done in 533.00 sec >>> /workspace/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2019-08-23_20-02-20/tests/QS/regtest-ps-implicit-2-1 H2O_periodic.inp -17.23756105673131 OK ( 230.05 sec) H2plus2_implicit_md.inp -0.480570779543834 OK ( 147.43 sec) Hplus_dbl_cstr_md.inp -0.240556884150052 OK ( 78.46 sec) H2O_dbl_cstr_otcg.inp -17.21985837788912 OK ( 86.87 sec) <<< /workspace/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2019-08-23_20-02-20/tests/QS/regtest-ps-implicit-2-1 (32 of 179) done in 545.00 sec Starting regression tests in /workspace/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2019-08-23_20-02-20/tests/QS/regtest-gpw-7 (75 of 179) Starting regression tests in /workspace/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2019-08-23_20-02-20/tests/QS/regtest-nmr-4 (74 of 179) >>> /workspace/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2019-08-23_20-02-20/tests/QS/regtest-nmr-6 ch4-gapw-1.inp 0.332896E+03 OK ( 5.73 sec) ch4-gapw-2.inp 0.333015E+03 OK ( 4.62 sec) ch4-gapw-3.inp 0.333051E+03 OK ( 5.91 sec) ch4-gapw-4.inp 0.333493E+03 OK ( 5.77 sec) ch4-gapw-5.inp 0.290901E+03 OK ( 6.26 sec) no-gapw-1.inp 0.243661E+04 OK ( 11.95 sec) no-gapw-2.inp 0.134947E+05 OK ( 8.71 sec) no-gapw-3.inp 0.135135E+05 OK ( 9.66 sec) no-gapw-4.inp 0.380131E+03 OK ( 11.20 sec) no-gapw-5.inp 0.163575E+05 OK ( 5.79 sec) ch4-gapw-1-distributed.inp 0.332896E+03 OK ( 5.71 sec) ch4-gapw-1-replicated.inp 0.332896E+03 OK ( 5.66 sec) no-gapw-1-distributed.inp 0.243668E+04 OK ( 12.44 sec) no-gapw-1-replicated.inp 0.243668E+04 OK ( 12.05 sec) w2_qmmm-1.inp 0.229358E+03 OK ( 5.61 sec) w2_qmmm-2.inp 0.230058E+03 OK ( 5.43 sec) w2_qmmm-3.inp 0.230140E+03 OK ( 4.71 sec) ch4-gapw-gpw-1.inp 0.163314E+03 OK ( 3.28 sec) no-gapw-gpw-1.inp 0.162122E+04 OK ( 3.68 sec) h2-gapw-1.inp 0.236339E+02 OK ( 1.20 sec) ch3m-gapw-1.inp 0.424976E+03 OK ( 13.85 sec) ch3p-gapw-1.inp 0.692084E+03 OK ( 13.54 sec) <<< /workspace/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2019-08-23_20-02-20/tests/QS/regtest-nmr-6 (55 of 179) done in 170.00 sec Starting regression tests in /workspace/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2019-08-23_20-02-20/tests/Fist/regtest-pol (76 of 179) >>> /workspace/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2019-08-23_20-02-20/tests/QS/regtest-sccs-2 H2O_sccs_otdiis_cd5.inp -17.22654049549432 OK ( 70.30 sec) <<< /workspace/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2019-08-23_20-02-20/tests/QS/regtest-sccs-2 (67 of 179) done in 71.00 sec Starting regression tests in /workspace/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2019-08-23_20-02-20/tests/Fist/regtest-6 (77 of 179) >>> /workspace/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2019-08-23_20-02-20/tests/QS/regtest-nonortho graphite.inp -0.192814784437E+02 OK ( 3.30 sec) graphite2.inp -0.192700098746E+02 OK ( 4.11 sec) graphite3.inp -0.192814784437E+02 OK ( 3.38 sec) graphite-stm.inp - OK ( 44.25 sec) graphite-lumo.inp -15.517030 OK ( 8.46 sec) graph_b111.inp 2.15955388E+01 OK ( 74.91 sec) graph_b111_gapw.inp 1.70661153E+01 OK ( 141.08 sec) <<< /workspace/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2019-08-23_20-02-20/tests/QS/regtest-nonortho (50 of 179) done in 282.00 sec >>> /workspace/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2019-08-23_20-02-20/tests/Fist/regtest-5 JAC.inp -0.123353543684E+03 OK ( 39.55 sec) JAC_us.inp -0.123302841454E+03 OK ( 39.62 sec) JAC_gen.inp -0.125331681881E+03 OK ( 40.64 sec) arginine.inp 0.109450724370E+00 OK ( 0.56 sec) arginine0.inp 0.115267385339E+00 OK ( 0.44 sec) arginine_crossC.inp 0.115267385339E+00 OK ( 0.50 sec) water_reord.inp 0.183700943310E-02 OK ( 5.02 sec) phenobenz.inp 0.218738848255E+00 OK ( 0.63 sec) liquid.inp -0.857747949868E+02 OK ( 3.52 sec) wat125.inp -0.201482786158E+01 OK ( 1.31 sec) wat125_Tanneal.inp 125.767 OK ( 1.25 sec) wat125_Tanneal_restart.inp 443.013 OK ( 1.21 sec) argon_GENPOT.inp -0.211229954170E+00 OK ( 1.16 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 ( 0.59 sec) H2OFe-5_75.inp -0.464085736111E+01 OK ( 2.81 sec) acn-2.inp - OK ( 1.10 sec) H2OFe-5_75-2.inp - OK ( 1.35 sec) I3.inp 0.130398739829E+02 OK ( 0.32 sec) water_tip4p.inp -0.111390529409E-01 OK ( 1.45 sec) <<< /workspace/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2019-08-23_20-02-20/tests/Fist/regtest-5 (61 of 179) done in 151.00 sec Starting regression tests in /workspace/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2019-08-23_20-02-20/tests/SE/regtest-2-1 (78 of 179) >>> /workspace/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2019-08-23_20-02-20/tests/QS/regtest-ot-1 H2O.inp -17.13993164015302 OK ( 4.45 sec) H2O-print.inp -17.13993164015302 OK ( 8.99 sec) H2O-OT-1.inp -17.13993288492848 OK ( 6.37 sec) H2O-OT-2.inp -17.13993271168260 OK ( 5.10 sec) H2O-OT-3.inp -17.14010565282612 OK ( 19.64 sec) H2O-OT-4.inp -17.13983663781184 OK ( 2.87 sec) H2O-OT-5.inp -17.14028119979585 OK ( 1.53 sec) H2O-OT-6.inp -17.14023441029535 OK ( 9.56 sec) H2-1.inp -0.81434928939886 OK ( 12.38 sec) H2-2.inp -0.80551808334119 OK ( 9.73 sec) H2-3.inp -0.81893458480537 OK ( 12.35 sec) Ar-14.inp -20.95260103651540 OK ( 1.14 sec) Ar-15.inp -20.94915328744439 OK ( 1.57 sec) Ar-16.inp -20.95260103651540 OK ( 1.12 sec) Ar-17.inp -20.94915310647808 OK ( 1.15 sec) Ar-18.inp -20.95260103651540 OK ( 1.08 sec) Ar-19.inp -20.94915329488924 OK ( 1.40 sec) Ar-20.inp -20.95260103651540 OK ( 1.13 sec) Ar-21.inp -20.94915329581156 OK ( 1.27 sec) H2O-7.inp -16.61131961071498 OK ( 1.47 sec) H2O-8.inp -16.81098264028682 OK ( 4.59 sec) H2O-9.inp -16.81101028499616 OK ( 2.81 sec) H2O-10.inp -16.81101154767016 OK ( 3.06 sec) H2O-OT-ASPC-1.inp -17.13993294716181 OK ( 9.09 sec) H2O-OT-ASPC-2.inp -17.13994191007622 OK ( 8.35 sec) H2O-OT-ASPC-3.inp -17.13994199188304 OK ( 11.73 sec) H2O-OT-ASPC-4.inp -17.13994198373085 OK ( 11.70 sec) H2O-OT-ASPC-5.inp -17.13993068757215 OK ( 5.22 sec) H2O-OT-ASPC-6.inp -17.13941008471565 OK ( 5.61 sec) H2O-bs_input.inp -17.13993294311397 OK ( 6.00 sec) H2O-broyden-1.inp -17.16150836007280 OK ( 10.77 sec) H2O-broyden-2.inp -17.16049548007648 OK ( 11.30 sec) H2O-inverse_up.inp -17.14017488226970 OK ( 7.82 sec) H2O-magnetic.inp 0.00000000 OK ( 3.44 sec) <<< /workspace/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2019-08-23_20-02-20/tests/QS/regtest-ot-1 (56 of 179) done in 217.00 sec Starting regression tests in /workspace/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2019-08-23_20-02-20/tests/QS/regtest-dm-ls-scf-1 (80 of 179) >>> /workspace/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2019-08-23_20-02-20/tests/QS/regtest-ps-implicit-2-2 H2O_mixed_periodic_aa_planar.inp -17.23324626886943 OK ( 179.40 sec) H2O_mixed_periodic_planar.inp -17.23057683721552 OK ( 186.50 sec) H2O_spatial_rho_dep_dielec.inp -17.22446450192664 OK ( 104.24 sec) <<< /workspace/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2019-08-23_20-02-20/tests/QS/regtest-ps-implicit-2-2 (39 of 179) done in 472.00 sec >>> /workspace/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2019-08-23_20-02-20/tests/SE/regtest-3-4 SiO2_lr_quad.inp -80.527386668949475 OK ( 19.12 sec) Al2O3.inp -202.455703790511279 OK ( 14.88 sec) gly_noangvel.inp -0.496541901720E+02 OK ( 4.49 sec) Co_complex.inp -134.129933980968417 OK ( 4.00 sec) N3_rp_md.inp -270.165560049588180 OK ( 30.93 sec) N3_dp_md.inp -270.165693708852359 OK ( 30.51 sec) N3_rp_dp_md.inp -270.165612978410138 OK ( 30.28 sec) <<< /workspace/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2019-08-23_20-02-20/tests/SE/regtest-3-4 (66 of 179) done in 138.00 sec Starting regression tests in /workspace/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2019-08-23_20-02-20/tests/QS/regtest-ps-implicit-2-3 (82 of 179) Starting regression tests in /workspace/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2019-08-23_20-02-20/tests/SE/regtest (79 of 179) Starting regression tests in /workspace/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2019-08-23_20-02-20/tests/QS/regtest-md-extrap (81 of 179) >>> /workspace/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2019-08-23_20-02-20/tests/QS/regtest-lvlshift c2h2-gpw-inverse.inp -12.47387109222236 OK ( 50.76 sec) c2h2-gpw-inverse.inp 0.261219 OK ( 49.80 sec) c2h2-gpw-off.inp -12.47387109222237 OK ( 51.55 sec) c2h2-gpw-off.inp 0.261219 OK ( 49.98 sec) c2h2-gpw-reduce.inp -12.47387109222236 OK ( 49.50 sec) c2h2-gpw-reduce.inp 0.261219 OK ( 50.74 sec) c2h2-gpw-restore.inp -12.47387109222236 OK ( 51.03 sec) c2h2-gpw-restore.inp 0.261219 OK ( 50.47 sec) <<< /workspace/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2019-08-23_20-02-20/tests/QS/regtest-lvlshift (43 of 179) done in 407.00 sec Starting regression tests in /workspace/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2019-08-23_20-02-20/tests/QS/regtest-gpw-2-2 (83 of 179) >>> /workspace/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2019-08-23_20-02-20/tests/QS/regtest-pao-4 H2_dist_0.7_pao.inp -1.162990066005038 OK ( 16.44 sec) H2_dist_0.9_pao.inp -1.153696829898626 OK ( 17.79 sec) H2_dist_1.2_pao.inp -1.105593015894113 OK ( 14.79 sec) H2_dist_0.9_GP.inp -1.153605590904988 OK ( 3.04 sec) H2_dist_0.9_NN.inp -1.153602373736510 OK ( 7.68 sec) H2_dist_0.9_LAZY.inp -1.153510619359831 OK ( 3.08 sec) H2_GP_pot_checkforces.inp - OK ( 25.41 sec) H2_GP_overlap_checkforces.inp - OK ( 21.68 sec) H2_GP_r12_checkforces.inp - OK ( 25.31 sec) H2_LAZY_checkforces.inp - OK ( 25.31 sec) H2_NN_r12_checkforces.inp - OK ( 26.70 sec) <<< /workspace/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2019-08-23_20-02-20/tests/QS/regtest-pao-4 (59 of 179) done in 192.00 sec >>> /workspace/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2019-08-23_20-02-20/tests/QS/regtest-nmr-1 H2O-NMR-1.inp 0.605916E+02 OK ( 8.71 sec) H2O-NMR-1_rst.inp 0.605916E+02 OK ( 8.55 sec) H2O-NMR-2.inp 0.605387E+02 OK ( 9.99 sec) H2O-NMR-3.inp 0.604205E+02 OK ( 9.07 sec) H2O-NMR-4.inp 0.751661E+02 OK ( 9.27 sec) H2O-NMR-5.inp 0.605387E+02 OK ( 9.09 sec) H2O-NMR-6.inp 0.605387E+02 OK ( 9.05 sec) H2O-NMR-7.inp 0.605916E+02 OK ( 8.82 sec) H2O-NMR-8.inp 0.605387E+02 OK ( 9.16 sec) H2O-NMR-9.inp 0.604205E+02 OK ( 9.13 sec) H2O-NMR-10.inp 0.605916E+02 OK ( 9.07 sec) H2O-NMR-11.inp 0.605387E+02 OK ( 9.29 sec) H2O-NMR-12.inp 0.606583E+02 OK ( 9.10 sec) H2O-NMR-1-postene.inp 0.605916E+02 OK ( 9.02 sec) H2O-NMR-1-postgeo.inp 0.641761E+02 OK ( 32.65 sec) <<< /workspace/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2019-08-23_20-02-20/tests/QS/regtest-nmr-1 (62 of 179) done in 166.00 sec Starting regression tests in /workspace/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2019-08-23_20-02-20/tests/QS/regtest-epr-1 (84 of 179) Starting regression tests in /workspace/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2019-08-23_20-02-20/tests/Fist/regtest-4 (85 of 179) >>> /workspace/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2019-08-23_20-02-20/tests/QS/regtest-almo-md almo-md-full-scf.inp -136.705845206653805 OK ( 79.75 sec) almo-md-full-x-then-scf.inp -136.986095053499326 OK ( 111.15 sec) almo-md-no-aspc.inp -136.473484271103160 OK ( 40.56 sec) xalmo-scf-md.inp -136.705599282831827 OK ( 82.23 sec) almo-md.inp -136.622582483465891 OK ( 44.88 sec) almo-md-wannier.inp -136.473478972490256 OK ( 28.63 sec) <<< /workspace/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2019-08-23_20-02-20/tests/QS/regtest-almo-md (47 of 179) done in 390.00 sec Starting regression tests in /workspace/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2019-08-23_20-02-20/tests/Fist/regtest-3 (86 of 179) >>> /workspace/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2019-08-23_20-02-20/tests/SE/regtest-3-2 H2_check.inp -0.037115662799135 OK ( 0.03 sec) O2.inp -23.350344185743445 OK ( 5.36 sec) H2O-3.inp -23.374149178307938 OK ( 9.74 sec) N3-rp_colvar.inp -270.215634431171679 OK ( 26.31 sec) Periclase.inp -44.998481897025840 OK ( 4.38 sec) Periclase_2.inp -42.823082217830915 OK ( 10.98 sec) H2O-MNDO-KDSOd.inp -351.37908064005404 OK ( 2.84 sec) LM-KSDO.inp -5270.28169316246294 OK ( 11.39 sec) LM-KSDO-D.inp -5270.37710158078062 OK ( 17.38 sec) SiO2.inp -2190.75485605383938 OK ( 27.72 sec) <<< /workspace/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2019-08-23_20-02-20/tests/SE/regtest-3-2 (71 of 179) done in 120.00 sec Starting regression tests in /workspace/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2019-08-23_20-02-20/tests/Fist/regtest-excl-R (87 of 179) >>> /workspace/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2019-08-23_20-02-20/tests/SE/regtest-2-1 H2O-MNDO.inp -351.41062851273369 OK ( 0.06 sec) c2h4.inp -311.78373390456784 OK ( 0.07 sec) ch2o.inp -475.58698781898647 OK ( 0.12 sec) ch4.inp -180.05471494670988 OK ( 0.06 sec) ch4-restart.inp -180.05471494670994 OK ( 0.04 sec) h2o.inp -348.56201315271994 OK ( 0.20 sec) h2o_lsd.inp -348.56201315083587 OK ( 0.33 sec) h2op.inp -325.35457974557710 OK ( 0.10 sec) hcn.inp -346.49686119222855 OK ( 0.07 sec) hf.inp -499.98506659307844 OK ( 0.22 sec) nh4.inp -256.98965446201566 OK ( 0.12 sec) st.inp -2068.33296097919447 OK ( 1.11 sec) ch4-ot.inp -180.05385433112946 OK ( 0.30 sec) h2o_lsd-ot.inp -348.56201309940320 OK ( 5.70 sec) O-ROKS.inp -316.09951999999998 OK ( 0.03 sec) O2-ROKS.inp -641.56947944509807 OK ( 0.35 sec) NO2-ROKS.inp -746.41195758854064 OK ( 0.31 sec) hf_z.inp -499.28113628477763 OK ( 0.25 sec) h2o_meta.inp -0.127588615393E+02 OK ( 2.85 sec) H2O-PDDG.inp -327.87747718063764 OK ( 0.06 sec) b2h6_pm6.inp -191.26932146375466 OK ( 0.26 sec) ch2o_pm6.inp -440.23051289700732 OK ( 0.24 sec) hcn_pm6.inp -314.52868313880816 OK ( 0.20 sec) md.inp -233.396761017507515 OK ( 8.88 sec) O2-ROKS-PM6.inp -580.14588779285612 OK ( 0.45 sec) hcl.inp -279.22122951626687 OK ( 3.42 sec) hcl_ot.inp -279.22471953336526 OK ( 11.14 sec) hcl_z.inp -279.21403016786428 OK ( 3.38 sec) <<< /workspace/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2019-08-23_20-02-20/tests/SE/regtest-2-1 (78 of 179) done in 50.00 sec Starting regression tests in /workspace/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2019-08-23_20-02-20/tests/QMMM/QS/regtest-3 (88 of 179) >>> /workspace/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2019-08-23_20-02-20/tests/SE/regtest H2O-MNDO.inp -351.41062851273369 OK ( 0.07 sec) c2h4.inp -311.78373390456784 OK ( 0.07 sec) ch2o.inp -475.58698781898664 OK ( 0.12 sec) ch4.inp -180.05471494670988 OK ( 0.07 sec) ch4-restart.inp -180.05471494670994 OK ( 0.04 sec) h2o.inp -348.56201315272017 OK ( 0.22 sec) h2o_lsd.inp -348.56201315083575 OK ( 0.32 sec) h2op.inp -325.35457974557710 OK ( 0.11 sec) hcn.inp -346.49686119222855 OK ( 0.08 sec) hf.inp -499.98506659307861 OK ( 0.23 sec) nh4.inp -256.98965446201544 OK ( 0.15 sec) st.inp -2068.33296095671858 OK ( 1.25 sec) ch4-ot.inp -180.05385433112946 OK ( 0.29 sec) h2o_lsd-ot.inp -348.56201309940286 OK ( 5.71 sec) O-ROKS.inp -316.09951999999998 OK ( 0.03 sec) O2-ROKS.inp -641.56947944509886 OK ( 0.34 sec) NO2-ROKS.inp -746.41195754911394 OK ( 0.36 sec) c2h4_rm1.inp -306.76506723638988 OK ( 0.07 sec) h2op_2.inp -329.25843416066346 OK ( 0.91 sec) h2po4.inp -2630.34613336944085 OK ( 4.89 sec) geom.inp -5484.98115383717959 OK ( 10.12 sec) b2h6_pm6.inp -191.26932146375583 OK ( 0.24 sec) ch2o_pm6.inp -440.23051289700715 OK ( 0.23 sec) hcn_pm6.inp -314.52868313880816 OK ( 0.20 sec) H2O-MNDOD.inp -351.41062850631891 OK ( 0.34 sec) hcl.inp -277.98253318495546 OK ( 0.09 sec) brcl.inp -421.70439235613469 OK ( 0.12 sec) sih_x.inp -96.26092844300445 OK ( 0.08 sec) sih_y.inp -96.26092844300445 OK ( 0.08 sec) tio.inp -349.24954119989434 OK ( 0.10 sec) tio_noheader.inp -349.24954119989434 OK ( 0.09 sec) H2O-MNDO-si.inp -351.41062850810079 OK ( 0.07 sec) H2O-MNDO-si-nc.inp -351.41062851273369 OK ( 0.06 sec) h2o_gks.inp -312.50238362395936 OK ( 0.07 sec) h2o_gks_p.inp -312.50255232278619 OK ( 1.90 sec) h2o_gks_e.inp -312.28506268668229 OK ( 2.60 sec) ice-ewald-mol.inp -2502.02061965270150 OK ( 2.32 sec) ice-ewald-nomol.inp -2502.02061965270150 OK ( 2.35 sec) ice-ewald-r_cut.inp -2502.01852258319195 OK ( 2.24 sec) dimer_atprop.inp -697.08211512087894 OK ( 1.25 sec) <<< /workspace/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2019-08-23_20-02-20/tests/SE/regtest (79 of 179) done in 53.00 sec Starting regression tests in /workspace/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2019-08-23_20-02-20/tests/Fist/regtest-excl-G (89 of 179) >>> /workspace/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2019-08-23_20-02-20/tests/QS/regtest-ot-2 N3-1.inp -29.59821176173585 OK ( 1.66 sec) N3-2.inp -29.65932125330383 OK ( 7.62 sec) N3-3.inp -29.49104040646289 OK ( 9.13 sec) N3-4.inp -29.21393266863869 OK ( 9.11 sec) N3-5.inp -29.50636857438794 OK ( 21.94 sec) N3-6.inp -29.47155900753669 OK ( 9.12 sec) N3-7.inp -29.34245996486442 OK ( 15.16 sec) N3-8.inp -27.49588880555991 OK ( 10.27 sec) N3-9.inp -29.51855412301470 OK ( 9.18 sec) N3-10.inp -29.76885496572855 OK ( 6.32 sec) H2O-sic-ad-1.inp -16.09479367270068 OK ( 2.41 sec) H2O-sic-ad-2.inp -16.19211475612121 OK ( 3.03 sec) H-1.inp -0.48747822927140 OK ( 1.03 sec) H-2.inp -0.48747588716604 OK ( 1.07 sec) H2O-1.inp -15.42239209734335 OK ( 0.91 sec) H2O.inp -17.16150637178080 OK ( 5.51 sec) H2O-dist-1.inp -34.28553811387583 OK ( 3.39 sec) H2O-dist-2.inp -34.28553811387583 OK ( 3.37 sec) H2O-dist-3.inp -34.28553811387583 OK ( 3.30 sec) H2O-dist-4.inp -34.28553811387583 OK ( 3.39 sec) H2O-dist-8.inp -33.47012389900128 OK ( 0.89 sec) H2_trip.inp -0.71619563505472 OK ( 2.66 sec) C-sic-1.inp -5.25260234791276 OK ( 5.01 sec) C-sic-2.inp -5.28420620593517 OK ( 3.36 sec) C_ot.inp -5.33746454516253 OK ( 1.87 sec) C_fermi.inp -5.34109284627946 OK ( 1.64 sec) Al_fermi.inp -8.17296838750618 OK ( 21.50 sec) H2O-plan-2.inp - OK ( 5.69 sec) H2O-plan-3.inp - OK ( 5.55 sec) H2O-broy.inp -15.92280592861543 OK ( 2.08 sec) H2O-dist-17.inp -33.47012389900128 OK ( 0.93 sec) <<< /workspace/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2019-08-23_20-02-20/tests/QS/regtest-ot-2 (63 of 179) done in 188.00 sec >>> /workspace/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2019-08-23_20-02-20/tests/Fist/regtest-1-4 multipole_dip_qu.dbg_f.inp 0.045112539846754 OK ( 4.87 sec) multipole_dip_qu.dbg_f_real.inp 0.045112873818486 OK ( 24.02 sec) multipole_dip_qu.dbg_f_rec.inp -2.068221929106016 OK ( 9.57 sec) multipole_dipole.dbg_f.inp -0.386352316921446 OK ( 3.92 sec) multipole_dipole.dbg_f_real.inp -0.386351982869721 OK ( 2.00 sec) multipole_dipole.dbg_f_rec.inp -0.387546869345734 OK ( 7.72 sec) multipole_quadrupole.dbg_f.inp -0.964925621204285 OK ( 8.81 sec) multipole_quadrupole.dbg_f_real.inp -0.964925621217121 OK ( 23.42 sec) multipole_quadrupole.dbg_f_rec.inp -1.026475285621473 OK ( 15.62 sec) deca_ala_avg2.inp -0.104640393141E+01 OK ( 1.54 sec) deca_ala_noavg.inp -0.103615090453E+01 OK ( 0.80 sec) multipole_ch_dip.dbg_st.inp 0.0000000140 OK ( 6.01 sec) multipole_ch_dip_qu.dbg_st.inp 0.0000000363 OK ( 6.29 sec) multipole_ch_qu.dbg_st.inp 0.0000000514 OK ( 5.29 sec) multipole_charge.dbg_st.inp 0.0000000017 OK ( 0.82 sec) multipole_dip_qu.dbg_st.inp 0.0000000326 OK ( 5.62 sec) multipole_dipole.dbg_st.inp 0.0000000107 OK ( 5.45 sec) multipole_quadrupole.dbg_st.inp 0.0000000579 OK ( 10.20 sec) water_charge_no_array.inp -0.396436748361E-03 OK ( 2.24 sec) water_charge_array.inp -0.396436748361E-03 OK ( 2.08 sec) water_charge_no_array_ewald.inp -0.396497432807E-03 OK ( 1.18 sec) water_charge_array_ewald.inp -0.396497432807E-03 OK ( 1.18 sec) water_charge_no_array_pme.inp -0.396436685102E-03 OK ( 3.83 sec) water_charge_array_pme.inp -0.396436685102E-03 OK ( 3.87 sec) argon_atprop.inp -0.211229963864E+00 OK ( 1.64 sec) water_atprop_spme.inp 0.374760458659E-02 OK ( 4.10 sec) water_atprop_pme.inp 0.375555760821E-02 OK ( 18.85 sec) water_atprop_ewald.inp 0.375664704477E-02 OK ( 1.85 sec) <<< /workspace/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2019-08-23_20-02-20/tests/Fist/regtest-1-4 (65 of 179) done in 192.00 sec Starting regression tests in /workspace/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2019-08-23_20-02-20/tests/QS/regtest-lrigpw (91 of 179) Starting regression tests in /workspace/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2019-08-23_20-02-20/tests/ATOM/regtest-2 (90 of 179) >>> /workspace/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2019-08-23_20-02-20/tests/QS/regtest-kp-1 c_1.inp -45.10384660417799 OK ( 69.46 sec) c_2.inp -45.68042106170809 OK ( 88.56 sec) c_3.inp -45.66762356228017 OK ( 73.95 sec) c_4.inp -45.66762356228017 OK ( 73.67 sec) c_5.inp -46.02680478900363 OK ( 41.92 sec) c_6.inp -45.65758013574603 OK ( 41.87 sec) c_gapw.inp -302.06260708401391 OK ( 81.72 sec) c_gapwxc.inp -45.66746891705004 OK ( 76.85 sec) cn_1.inp -49.27303752712753 OK ( 117.86 sec) <<< /workspace/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2019-08-23_20-02-20/tests/QS/regtest-kp-1 (24 of 179) done in 669.00 sec Starting regression tests in /workspace/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2019-08-23_20-02-20/tests/QS/regtest-lrigpw-2 (92 of 179) >>> /workspace/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2019-08-23_20-02-20/tests/QS/regtest-nmr-4 he-gapw-1.inp 0.100307E+03 OK ( 2.91 sec) h2o-gapw-1.inp 0.458213E+03 OK ( 8.61 sec) ch4-gapw-1.inp 0.332896E+03 OK ( 5.89 sec) o2-gapw-uks-1.inp 0.754427E+03 OK ( 19.89 sec) he-gapw-no-soft-1.inp 0.807283E-06 OK ( 2.75 sec) c2h2_list-1.inp 0.287950E+03 OK ( 12.36 sec) no_list-1.inp 0.111932E+04 OK ( 12.04 sec) h2o-no2-selected-states-1.inp 0.459281E+03 OK ( 12.90 sec) h2o-no2-selected-states-2.inp 0.312521E+03 OK ( 16.01 sec) w2_3-selected-states-1.inp 0.364094E+03 OK ( 7.58 sec) w2_3-selected-states-2.inp 0.169809E+04 OK ( 6.01 sec) ch4-gapw-restart-1.inp 0.332896E+03 OK ( 5.77 sec) o2-gapw-uks-restart-1.inp 0.754427E+03 OK ( 19.56 sec) <<< /workspace/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2019-08-23_20-02-20/tests/QS/regtest-nmr-4 (74 of 179) done in 137.00 sec Starting regression tests in /workspace/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2019-08-23_20-02-20/tests/QS/regtest-sym-3 (93 of 179) >>> /workspace/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2019-08-23_20-02-20/tests/Fist/regtest-4 acn.inp -0.188181595734E+00 OK ( 1.57 sec) nh3-meta-1.inp 0.110355972496E+00 OK ( 1.68 sec) nh3-meta-ref.inp - OK ( 0.40 sec) nh3-meta-ref2.inp - OK ( 0.13 sec) nh3-meta-2.inp 0.103662033913E+00 OK ( 1.57 sec) ethene_colv0.inp 0.646389310857E-02 OK ( 1.16 sec) ethene_colv1.inp 0.646562668092E-02 OK ( 1.20 sec) ethene_colv1_npt.inp 0.171895688846E-02 OK ( 1.19 sec) ethene_colv2.inp 0.176743868470E-01 OK ( 1.17 sec) ethene_colv2_npt.inp 0.392783972534E-02 OK ( 1.27 sec) H2O-32_SPME_fp.inp -0.573500908078E+00 OK ( 2.22 sec) H2O-restraint.inp 0.160734238008E-02 OK ( 0.10 sec) ethene-restraint.inp 0.813931133124E-03 OK ( 0.30 sec) ethene-restraint2.inp 0.813931133125E-03 OK ( 0.29 sec) ethene-no-restraint.inp 0.800426170864E-03 OK ( 0.28 sec) ethene-ck-restraint.inp 0.800426170864E-03 OK ( 0.30 sec) H2O-restraint_3x3.inp 0.769155421056E-03 OK ( 0.10 sec) nh3-restraint4x6.inp 0.503664372190E-02 OK ( 0.29 sec) nh3-restraint-fixd.inp 0.276479131856E-02 OK ( 0.31 sec) loop.inp -0.110975214201E+01 OK ( 0.96 sec) pentadiene.inp 0.347129306924E-01 OK ( 0.25 sec) cyhex.inp 0.334467445119E-01 OK ( 0.30 sec) cycbut.inp 0.146699955633E+00 OK ( 0.31 sec) H2O-1.inp -0.170754712777E-03 OK ( 0.12 sec) H2O-2-mul0.inp -0.170754712777E-03 OK ( 0.12 sec) H2O-2-ovwr.inp -0.170754712777E-03 OK ( 0.12 sec) H2O-2-multi.inp -0.170754712777E-03 OK ( 0.12 sec) H2O-2-multi-pw.inp -0.170754712777E-03 OK ( 0.13 sec) h2o2_amber.inp 0.379102174525E-01 OK ( 0.14 sec) gly_amber.inp -0.734794690516E-02 OK ( 0.25 sec) mol_amber.inp -0.785339124023E-02 OK ( 0.17 sec) acn_respa.inp -0.161228239673E+00 OK ( 2.15 sec) nh3-restraint-fixd-2.inp 0.0010863072 OK ( 0.25 sec) nh3_wat-restraint-fixd-3.inp -0.0061030813 OK ( 0.46 sec) nh3_wat-restraint-fixd-4.inp -0.0061030820 OK ( 0.25 sec) nh3_bfgs.inp -0.0000637288 OK ( 0.24 sec) nh3_bfgs_r.inp -0.0000637306 OK ( 0.23 sec) ethene_colv1_growth.inp 0.124972876295E-01 OK ( 1.22 sec) ethene_colv1_growth_lim.inp 0.877162065278E-02 OK ( 1.20 sec) H2O-restraint_2.inp 0.200251478411E-03 OK ( 0.27 sec) H2O-restraint_2r.inp 0.232271778520E-03 OK ( 0.23 sec) nh3-meta-walks_1.inp 0.709668226001E-03 OK ( 1.46 sec) nh3-meta-walks_2.inp 0.116427166940E-01 OK ( 1.68 sec) nh3-meta-walks_1r.inp 0.955868401522E-02 OK ( 1.71 sec) nh3-meta-walks_2r.inp 0.146633526513E-01 OK ( 1.57 sec) H2O-meta-combine.inp 0.104348759338E-02 OK ( 0.27 sec) lewis.inp -25.423499443424976 OK ( 1.44 sec) <<< /workspace/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2019-08-23_20-02-20/tests/Fist/regtest-4 (85 of 179) done in 48.00 sec Starting regression tests in /workspace/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2019-08-23_20-02-20/tests/QS/regtest-gpw-6-4 (94 of 179) >>> /workspace/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2019-08-23_20-02-20/tests/QS/regtest-gapw H2O-gapw-gth.inp -17.16034506414224 OK ( 4.28 sec) H2O-gapw-all.inp -75.88129901176875 OK ( 5.48 sec) H2O-gapw-all_localize.inp 7.0288209649 OK ( 1.66 sec) H2O-gapw-all_localize_crazy.inp 7.0288209644 OK ( 1.60 sec) H2O-gapw-all_loc_list.inp 6.9876037457 OK ( 1.68 sec) H2O-gapwxc-gth.inp -17.16421780562203 OK ( 12.77 sec) H2S-gapw.inp -11.26886317833791 OK ( 3.77 sec) HF_gapw_all_LB.inp -98.78814781394108 OK ( 5.43 sec) OF_gapw_all_lsd_LB.inp -174.10093735008522 OK ( 13.68 sec) H-gapw-all.inp -0.49303180665610 OK ( 2.38 sec) He2-all.inp -5.00398521082517 OK ( 2.97 sec) He2-all-md.inp -5.02915069972330 OK ( 16.16 sec) H2O-gapw-gth-pvh.inp -17.16034506414224 OK ( 4.89 sec) H2O-gapw-all_noortho.inp -75.88145710711667 OK ( 6.39 sec) H2O-gapw-all_localize_noortho.inp 7.0317611595 OK ( 1.83 sec) H2O-gapw-all_localize_crazy_noortho.inp 7.0317611684 OK ( 2.02 sec) Be_GAPW.inp -14.78558413889669 OK ( 2.01 sec) Na_atom.inp -154.80563563672044 OK ( 17.27 sec) h2o_dist.inp -17.10541211310303 OK ( 9.22 sec) H2S-gapw-gop.inp -11.25667348915544 OK ( 10.48 sec) H2S-gapw-ot.inp -11.03318649902912 OK ( 3.69 sec) H2S-gapw-gop-ot.inp -11.25777225793756 OK ( 10.68 sec) xrd.inp - OK ( 4.96 sec) HF_gapw_TPSS.inp -100.48458714812384 OK ( 176.90 sec) <<< /workspace/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2019-08-23_20-02-20/tests/QS/regtest-gapw (54 of 179) done in 331.00 sec Starting regression tests in /workspace/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2019-08-23_20-02-20/tests/LIBTEST (95 of 179) >>> /workspace/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2019-08-23_20-02-20/tests/Fist/regtest-excl-R ethanol_both_rcut10.0_e1-1_v1-1___R.inp -0.067825285296427 OK ( 0.39 sec) ethanol_both_rcut10.0_e1-1_v1-1_R_R.inp -0.051399456590101 OK ( 0.39 sec) ethanol_both_rcut10.0_e1-1_v1-1_RSR.inp -0.041787424987134 OK ( 0.40 sec) ethanol_both_rcut10.0_e1-1_v1-1__SR.inp -0.058213303930123 OK ( 0.39 sec) ethanol_both_rcut10.0_e1-1_v1-2___R.inp -0.052519373486897 OK ( 0.42 sec) ethanol_both_rcut10.0_e1-1_v1-2_R_R.inp -0.036093544780570 OK ( 0.41 sec) ethanol_both_rcut10.0_e1-1_v1-2_RSR.inp -0.026486128601906 OK ( 0.40 sec) ethanol_both_rcut10.0_e1-1_v1-2__SR.inp -0.042912007544895 OK ( 0.39 sec) ethanol_both_rcut10.0_e1-1_v1-3___R.inp -0.049870722395851 OK ( 0.39 sec) ethanol_both_rcut10.0_e1-1_v1-3_R_R.inp -0.033444893689524 OK ( 0.40 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 ( 0.39 sec) ethanol_both_rcut10.0_e1-1_v1-4___R.inp -0.049784586698598 OK ( 0.41 sec) ethanol_both_rcut10.0_e1-1_v1-4_R_R.inp -0.033358757992271 OK ( 0.42 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 ( 0.39 sec) ethanol_both_rcut10.0_e1-2_v1-1___R.inp -0.039767406255664 OK ( 0.40 sec) ethanol_both_rcut10.0_e1-2_v1-1_R_R.inp -0.035534664456785 OK ( 0.40 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 ( 0.39 sec) ethanol_both_rcut10.0_e1-2_v1-2___R.inp -0.024461494446134 OK ( 0.39 sec) ethanol_both_rcut10.0_e1-2_v1-2_R_R.inp -0.020228752647254 OK ( 0.40 sec) ethanol_both_rcut10.0_e1-2_v1-2_RSR.inp -0.012738045392889 OK ( 0.36 sec) ethanol_both_rcut10.0_e1-2_v1-2__SR.inp -0.016970837338492 OK ( 0.40 sec) ethanol_both_rcut10.0_e1-2_v1-3___R.inp -0.021812843355088 OK ( 0.40 sec) ethanol_both_rcut10.0_e1-2_v1-3_R_R.inp -0.017580101556208 OK ( 0.40 sec) ethanol_both_rcut10.0_e1-2_v1-3_RSR.inp -0.010092726564970 OK ( 0.40 sec) ethanol_both_rcut10.0_e1-2_v1-3__SR.inp -0.014325518510573 OK ( 0.39 sec) ethanol_both_rcut10.0_e1-2_v1-4___R.inp -0.021726707657834 OK ( 0.41 sec) ethanol_both_rcut10.0_e1-2_v1-4_R_R.inp -0.017493965858955 OK ( 0.38 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 ( 0.41 sec) ethanol_both_rcut10.0_e1-3_v1-1___R.inp -0.025238485847246 OK ( 0.39 sec) ethanol_both_rcut10.0_e1-3_v1-1_R_R.inp -0.023779619348268 OK ( 0.37 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 ( 0.42 sec) ethanol_both_rcut10.0_e1-3_v1-2___R.inp -0.009932574037716 OK ( 0.40 sec) ethanol_both_rcut10.0_e1-3_v1-2_R_R.inp -0.008473707538738 OK ( 0.38 sec) ethanol_both_rcut10.0_e1-3_v1-2_RSR.inp -0.004158063625718 OK ( 0.39 sec) ethanol_both_rcut10.0_e1-3_v1-2__SR.inp -0.005616980181613 OK ( 0.39 sec) ethanol_both_rcut10.0_e1-3_v1-3___R.inp -0.007283922946670 OK ( 0.41 sec) ethanol_both_rcut10.0_e1-3_v1-3_R_R.inp -0.005825056447692 OK ( 0.40 sec) ethanol_both_rcut10.0_e1-3_v1-3_RSR.inp -0.001512744797799 OK ( 0.44 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 ( 0.38 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 ( 0.40 sec) ethanol_both_rcut10.0_e1-3_v1-4__SR.inp -0.002885671172000 OK ( 0.40 sec) ethanol_both_rcut10.0_e1-4_v1-1___R.inp -0.017731465537833 OK ( 0.40 sec) ethanol_both_rcut10.0_e1-4_v1-1_R_R.inp -0.017738173247161 OK ( 0.38 sec) ethanol_both_rcut10.0_e1-4_v1-1_RSR.inp -0.016063799952427 OK ( 0.40 sec) ethanol_both_rcut10.0_e1-4_v1-1__SR.inp -0.016057142300378 OK ( 0.38 sec) ethanol_both_rcut10.0_e1-4_v1-2___R.inp -0.002425553728303 OK ( 0.39 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 ( 0.38 sec) ethanol_both_rcut10.0_e1-4_v1-3___R.inp 0.000223097362743 OK ( 0.39 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 ( 0.38 sec) ethanol_both_rcut10.0_e1-4_v1-4___R.inp 0.000309233059997 OK ( 0.39 sec) ethanol_both_rcut10.0_e1-4_v1-4_R_R.inp 0.000302525350669 OK ( 0.38 sec) ethanol_both_rcut10.0_e1-4_v1-4_RSR.inp 0.001968805442415 OK ( 0.38 sec) ethanol_both_rcut10.0_e1-4_v1-4__SR.inp 0.001975463094463 OK ( 0.38 sec) <<< /workspace/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2019-08-23_20-02-20/tests/Fist/regtest-excl-R (87 of 179) done in 45.00 sec Starting regression tests in /workspace/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2019-08-23_20-02-20/tests/Fist/regtest-5-vib (96 of 179) >>> /workspace/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2019-08-23_20-02-20/tests/Fist/regtest-6 NaCl_fe.inp 0.127003379061E+01 OK ( 2.71 sec) water_3_ddist.inp 0.124331490580E-01 OK ( 5.09 sec) JAC_distr.inp -0.123353543684E+03 OK ( 42.41 sec) H2O-32_PME_distr.inp -0.611544181350E+00 OK ( 1.26 sec) cf_genpot.inp -0.437747928494E+00 OK ( 0.39 sec) Si_tersoff_rcut.inp -0.441068723056E+01 OK ( 3.28 sec) Si_tersoff.inp -0.441068723056E+01 OK ( 0.81 sec) Si_tersoff_2.inp -0.168775130786E+01 OK ( 4.29 sec) Si_tersoff_3.inp -0.759727944846E+01 OK ( 1.86 sec) C_tersoff.inp -0.971545611681E+02 OK ( 0.36 sec) SiH_tersoff.inp -0.343343965527E+01 OK ( 0.18 sec) ethene_colv1_g.inp 0.646562668092E-02 OK ( 1.19 sec) ethene_colv2_g.inp 0.176743868470E-01 OK ( 1.21 sec) nh3-meta-1_g.inp 0.110355972496E+00 OK ( 1.53 sec) water_3_ddist_g.inp 0.124331490580E-01 OK ( 4.72 sec) water_3_dist_g.inp -0.146090953012E-03 OK ( 4.80 sec) water_3_dist_centers.inp 0.123695356882E-03 OK ( 4.78 sec) water_3_dist_centers2.inp 0.111776817045E-02 OK ( 4.82 sec) water_3_dist_centers3.inp 0.396688628991E-02 OK ( 4.93 sec) cubane_15.inp 0.1143720633 OK ( 2.15 sec) cubane_0.inp 0.1143720633 OK ( 2.17 sec) cf_genpot_debug.inp - OK ( 0.68 sec) uo2_buckmorse_nve.inp -0.507683890563E+02 OK ( 7.43 sec) water_3_dist_xyz.inp 0.367836190353E-03 OK ( 4.73 sec) argon_ext.inp 0.184419373617E-01 OK ( 0.77 sec) extern_pot-test-01.inp -0.237349831229E+01 OK ( 0.10 sec) extern_pot-test-02.inp -0.237349831229E+01 OK ( 0.10 sec) extern_pot-test-03.inp -0.237349831229E+01 OK ( 0.10 sec) siepmann_sprik_top.inp -0.138487875314E-01 OK ( 1.16 sec) siepmann_sprik_fcc.inp -0.561022623398E-02 OK ( 1.12 sec) siepmann_sprik_OH.inp -0.757395723666E-01 OK ( 1.07 sec) siepmann_sprik_H3O.inp -0.559829150856E-01 OK ( 1.09 sec) siepmann_sprik_O.inp -0.576203680700E-01 OK ( 1.09 sec) <<< /workspace/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2019-08-23_20-02-20/tests/Fist/regtest-6 (77 of 179) done in 125.00 sec Starting regression tests in /workspace/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2019-08-23_20-02-20/tests/QS/regtest-sym-4 (97 of 179) >>> /workspace/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2019-08-23_20-02-20/tests/QS/regtest-sym-3 c_27_CdPt3.inp - OK ( 0.05 sec) c_27_CdSb.inp - OK ( 0.07 sec) c_27_Cementite.inp - OK ( 0.15 sec) c_27_CNCl.inp - OK ( 0.06 sec) c_27_Co2Si.inp - OK ( 0.12 sec) c_27_CrB.inp - OK ( 0.05 sec) c_27_Cu3Sb.inp - OK ( 0.06 sec) c_27_CuSbS2.inp - OK ( 0.10 sec) c_27_CuTe.inp - OK ( 0.04 sec) c_27_Fe2C.inp - OK ( 0.07 sec) c_27_FeB.inp - OK ( 0.08 sec) c_27_FeS2.inp - OK ( 0.06 sec) c_27_Ga3Pt5.inp - OK ( 0.07 sec) c_27_GeS.inp - OK ( 0.05 sec) c_27_gPu.inp - OK ( 0.03 sec) c_27_HgCl2.inp - OK ( 0.07 sec) c_27_I2.inp - OK ( 0.03 sec) c_27_KCNS.inp - OK ( 0.10 sec) c_27_MgB2C2.inp - OK ( 0.28 sec) c_27_MgB4.inp - OK ( 0.14 sec) c_27_MnP.inp - OK ( 0.07 sec) c_27_MoPt2.inp - OK ( 0.05 sec) c_27_PbCl2.inp - OK ( 0.07 sec) c_27_PtSn4.inp - OK ( 0.06 sec) c_27_ReSi2.inp - OK ( 0.05 sec) c_27_Sb2O3.inp - OK ( 0.10 sec) c_27_Sb2S3.inp - OK ( 0.11 sec) c_27_sGa.inp - OK ( 0.03 sec) c_27_SnS.inp - OK ( 0.05 sec) c_27_SSi2.inp - OK ( 0.05 sec) c_27_TiO2.inp - OK ( 0.15 sec) c_27_TiS2.inp - OK ( 0.06 sec) c_27_TlF.inp - OK ( 0.03 sec) c_28_aHg.inp - OK ( 0.02 sec) c_28_arsenic.inp - OK ( 0.03 sec) c_28_bPo.inp - OK ( 0.02 sec) c_28_CO.inp - OK ( 0.04 sec) c_28_corundum.inp - OK ( 0.09 sec) c_28_CoU.inp - OK ( 0.06 sec) c_28_CuPt.inp - OK ( 0.05 sec) c_28_Ga4Ni.inp - OK ( 0.11 sec) c_28_NH3.inp - OK ( 0.10 sec) c_28_NiSSb.inp - OK ( 0.11 sec) c_29_Al12W.inp - OK ( 0.10 sec) c_29_aN2.inp - OK ( 0.03 sec) c_29_BC8.inp - OK ( 0.05 sec) c_29_bixbyite.inp - OK ( 0.35 sec) c_29_SC16.inp - OK ( 0.09 sec) c_29_skutterudite.inp - OK ( 0.11 sec) c_2_aPu.inp - OK ( 0.11 sec) c_2_Cf.inp - OK ( 0.04 sec) c_2_P2I4.inp - OK ( 0.03 sec) c_31_aMn.inp - OK ( 0.23 sec) c_31_AsCu3S4.inp - OK ( 0.08 sec) c_31_C3Pu2.inp - OK ( 0.12 sec) c_31_cl16.inp - OK ( 0.06 sec) c_31_Cu5Zn8.inp - OK ( 0.15 sec) c_31_Fe4C.inp - OK ( 0.06 sec) c_31_MgAgAs.inp - OK ( 0.06 sec) c_31_MgSnCu4.inp - OK ( 0.09 sec) c_31_SiF4.inp - OK ( 0.05 sec) c_31_sulvanite.inp - OK ( 0.08 sec) c_31_zincblende.inp - OK ( 0.04 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-2019-08-23_20-02-20/tests/QS/regtest-sym-3 (93 of 179) done in 24.00 sec Starting regression tests in /workspace/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2019-08-23_20-02-20/tests/QS/regtest-sym-2 (98 of 179) >>> /workspace/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2019-08-23_20-02-20/tests/Fist/regtest-excl-G ethanol_both_rcut10.0_e1-1_v1-1___G.inp -0.063879789065085 OK ( 0.42 sec) ethanol_both_rcut10.0_e1-1_v1-1_R_G.inp -0.047447252649433 OK ( 0.39 sec) ethanol_both_rcut10.0_e1-1_v1-1_RSG.inp -0.041088956064663 OK ( 0.39 sec) ethanol_both_rcut10.0_e1-1_v1-1__SG.inp -0.057521492659697 OK ( 0.37 sec) ethanol_both_rcut10.0_e1-1_v1-2___G.inp -0.048573877255555 OK ( 0.38 sec) ethanol_both_rcut10.0_e1-1_v1-2_R_G.inp -0.032141340839903 OK ( 0.38 sec) ethanol_both_rcut10.0_e1-1_v1-2_RSG.inp -0.025787659679435 OK ( 0.37 sec) ethanol_both_rcut10.0_e1-1_v1-2__SG.inp -0.042220196274469 OK ( 0.38 sec) ethanol_both_rcut10.0_e1-1_v1-3___G.inp -0.045925226164509 OK ( 0.41 sec) ethanol_both_rcut10.0_e1-1_v1-3_R_G.inp -0.029492689748857 OK ( 0.36 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 ( 0.37 sec) ethanol_both_rcut10.0_e1-1_v1-4___G.inp -0.045839090467255 OK ( 0.41 sec) ethanol_both_rcut10.0_e1-1_v1-4_R_G.inp -0.029406554051603 OK ( 0.40 sec) ethanol_both_rcut10.0_e1-1_v1-4_RSG.inp -0.023056350669822 OK ( 0.42 sec) ethanol_both_rcut10.0_e1-1_v1-4__SG.inp -0.039488887264855 OK ( 0.35 sec) ethanol_both_rcut10.0_e1-2_v1-1___G.inp -0.035821910024322 OK ( 0.40 sec) ethanol_both_rcut10.0_e1-2_v1-1_R_G.inp -0.031582460516117 OK ( 0.40 sec) ethanol_both_rcut10.0_e1-2_v1-1_RSG.inp -0.027340872855647 OK ( 0.38 sec) ethanol_both_rcut10.0_e1-2_v1-1__SG.inp -0.031580322453294 OK ( 0.37 sec) ethanol_both_rcut10.0_e1-2_v1-2___G.inp -0.020515998214792 OK ( 0.40 sec) ethanol_both_rcut10.0_e1-2_v1-2_R_G.inp -0.016276548706587 OK ( 0.38 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 ( 0.41 sec) ethanol_both_rcut10.0_e1-2_v1-3___G.inp -0.017867347123746 OK ( 0.45 sec) ethanol_both_rcut10.0_e1-2_v1-3_R_G.inp -0.013627897615541 OK ( 0.40 sec) ethanol_both_rcut10.0_e1-2_v1-3_RSG.inp -0.009394257642499 OK ( 0.39 sec) ethanol_both_rcut10.0_e1-2_v1-3__SG.inp -0.013633707240146 OK ( 0.39 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 ( 0.38 sec) ethanol_both_rcut10.0_e1-2_v1-4_RSG.inp -0.009308267460805 OK ( 0.38 sec) ethanol_both_rcut10.0_e1-2_v1-4__SG.inp -0.013547717058452 OK ( 0.45 sec) ethanol_both_rcut10.0_e1-3_v1-1___G.inp -0.021292989615903 OK ( 0.39 sec) ethanol_both_rcut10.0_e1-3_v1-1_R_G.inp -0.019827415407600 OK ( 0.38 sec) ethanol_both_rcut10.0_e1-3_v1-1_RSG.inp -0.018760891088475 OK ( 0.37 sec) ethanol_both_rcut10.0_e1-3_v1-1__SG.inp -0.020226465296415 OK ( 0.37 sec) ethanol_both_rcut10.0_e1-3_v1-2___G.inp -0.005987077806373 OK ( 0.39 sec) ethanol_both_rcut10.0_e1-3_v1-2_R_G.inp -0.004521503598070 OK ( 0.39 sec) ethanol_both_rcut10.0_e1-3_v1-2_RSG.inp -0.003459594703247 OK ( 0.38 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 ( 0.39 sec) ethanol_both_rcut10.0_e1-3_v1-3_R_G.inp -0.001872852507024 OK ( 0.39 sec) ethanol_both_rcut10.0_e1-3_v1-3_RSG.inp -0.000814275875328 OK ( 0.39 sec) ethanol_both_rcut10.0_e1-3_v1-3__SG.inp -0.002279850083268 OK ( 0.39 sec) ethanol_both_rcut10.0_e1-3_v1-4___G.inp -0.003252291018073 OK ( 0.38 sec) ethanol_both_rcut10.0_e1-3_v1-4_R_G.inp -0.001786716809771 OK ( 0.39 sec) ethanol_both_rcut10.0_e1-3_v1-4_RSG.inp -0.000728285693633 OK ( 0.38 sec) ethanol_both_rcut10.0_e1-3_v1-4__SG.inp -0.002193859901574 OK ( 0.39 sec) ethanol_both_rcut10.0_e1-4_v1-1___G.inp -0.013785969306490 OK ( 0.38 sec) ethanol_both_rcut10.0_e1-4_v1-1_R_G.inp -0.013785969306494 OK ( 0.38 sec) ethanol_both_rcut10.0_e1-4_v1-1_RSG.inp -0.015365331029956 OK ( 0.40 sec) ethanol_both_rcut10.0_e1-4_v1-1__SG.inp -0.015365331029952 OK ( 0.40 sec) ethanol_both_rcut10.0_e1-4_v1-2___G.inp 0.001519942503040 OK ( 0.37 sec) ethanol_both_rcut10.0_e1-4_v1-2_R_G.inp 0.001519942503036 OK ( 0.42 sec) ethanol_both_rcut10.0_e1-4_v1-2_RSG.inp -0.000064034644727 OK ( 0.37 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 ( 0.39 sec) ethanol_both_rcut10.0_e1-4_v1-3_R_G.inp 0.004168593594083 OK ( 0.41 sec) ethanol_both_rcut10.0_e1-4_v1-3_RSG.inp 0.002581284183192 OK ( 0.38 sec) ethanol_both_rcut10.0_e1-4_v1-3__SG.inp 0.002581284183195 OK ( 0.41 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 ( 0.39 sec) ethanol_both_rcut10.0_e1-4_v1-4_RSG.inp 0.002667274364886 OK ( 0.40 sec) ethanol_both_rcut10.0_e1-4_v1-4__SG.inp 0.002667274364889 OK ( 0.39 sec) <<< /workspace/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2019-08-23_20-02-20/tests/Fist/regtest-excl-G (89 of 179) done in 45.00 sec Starting regression tests in /workspace/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2019-08-23_20-02-20/tests/QS/regtest-gapw-3 (99 of 179) >>> /workspace/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2019-08-23_20-02-20/tests/QS/regtest-hole-funct CH_BeckeRoussel_R_0.0.inp -5.83598205931217 OK ( 28.60 sec) CH_BeckeRoussel_R_1.0.inp -5.19566047832478 OK ( 28.60 sec) H2O_BeckeRoussel_R_0.0.inp -16.82229710761742 OK ( 5.05 sec) H2O_BeckeRoussel_R_1.0.inp -13.79372850055909 OK ( 4.67 sec) H2O_LDA_HOLE_T_C_LR_1.0.inp -13.38058290239776 OK ( 1.29 sec) CH_LDA_HOLE_T_C_LR_1.0.inp -4.41421605728886 OK ( 7.72 sec) H2O_PBE_HOLE_T_C_LR_1.0.inp -13.36240854821464 OK ( 3.42 sec) CH_PBE_HOLE_T_C_LR_1.0.inp -4.53250307835197 OK ( 22.58 sec) CH_GV09_1.0.inp -4.43307760725276 OK ( 41.49 sec) H2O_GV09_1.0.inp -13.36025091212360 OK ( 44.66 sec) <<< /workspace/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2019-08-23_20-02-20/tests/QS/regtest-hole-funct (69 of 179) done in 192.00 sec Starting regression tests in /workspace/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2019-08-23_20-02-20/tests/QS/regtest-sym-5 (100 of 179) >>> /workspace/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2019-08-23_20-02-20/tests/ATOM/regtest-2 H.inp -0.499999999830 OK ( 0.60 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_4.inp -1.344280962964 OK ( 0.04 sec) He_5.inp -1.408879880907 OK ( 0.03 sec) F_1.inp -24.171954774816 OK ( 0.13 sec) F_2.inp -24.171954774816 OK ( 0.13 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 -25598.253318868781 OK ( 13.01 sec) Ru.inp -15.9518066199 OK ( 6.38 sec) Ru_basis.inp -15.951806619855 OK ( 0.14 sec) Ru_conf.inp -15.9897774741 OK ( 11.70 sec) atom_1.inp -0.462506882641 OK ( 0.11 sec) atom_2.inp -0.356859139125 OK ( 0.10 sec) atom_3.inp -0.462506882641 OK ( 0.11 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 ( 0.02 sec) slater_1.inp -526.292493965898 OK ( 0.02 sec) slater_2.inp -24.243036046109 OK ( 0.76 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 ( 0.06 sec) slater_6.inp 3762956.0605753362 OK ( 0.33 sec) slater_7.inp -2.8616551247 OK ( 1.58 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 -19601.624766751385 OK ( 7.39 sec) C.inp -37.799871796427 OK ( 0.62 sec) C_ADMM.inp -37.758721798835 OK ( 0.26 sec) C_tpss.inp -37.801438870459 OK ( 0.92 sec) <<< /workspace/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2019-08-23_20-02-20/tests/ATOM/regtest-2 (90 of 179) done in 59.00 sec Starting regression tests in /workspace/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2019-08-23_20-02-20/tests/QS/regtest-sym-1 (101 of 179) >>> /workspace/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2019-08-23_20-02-20/tests/QS/regtest-rel h2o-1.inp -75.93975427734992 OK ( 28.57 sec) h2o-2.inp -75.93978939363930 OK ( 30.18 sec) h2o-3.inp -75.94409355489681 OK ( 102.76 sec) h2o-4.inp -75.95928403983854 OK ( 114.48 sec) h2o-5.inp -75.51398967188783 OK ( 97.31 sec) Hg_rel.inp -19596.66535590680360 OK ( 350.16 sec) <<< /workspace/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2019-08-23_20-02-20/tests/QS/regtest-rel (22 of 179) done in 727.00 sec Starting regression tests in /workspace/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2019-08-23_20-02-20/tests/QS/regtest-cdft-4-3 (102 of 179) >>> /workspace/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2019-08-23_20-02-20/tests/QS/regtest-dm-ls-scf-3 H2O-32-dftb-ls-7.inp -65.156508767453715 OK ( 1.18 sec) H2O-32-dftb-ls-8.inp -65.156509052448342 OK ( 1.01 sec) H2O-32-dftb-trs4-dyn.inp -32.574186126112366 OK ( 0.73 sec) H2_curvy-1.inp -27.808687287777040 OK ( 12.05 sec) H2_curvy-2.inp -27.808687287777040 OK ( 36.05 sec) H2_curvy-3.inp -27.808687287777040 OK ( 12.31 sec) H2O-chebyshev-01.inp -32.574187281046825 OK ( 2.13 sec) H2O-ewindow-01.inp -17.178459065016824 OK ( 29.77 sec) H2O-dft-ecube.inp -51.496123150108929 OK ( 20.38 sec) H2O-dipole.inp 0.48621123 OK ( 17.89 sec) H2O-restart-write.inp -51.496123150108929 OK ( 17.20 sec) H2O-restart-read.inp -51.496123419141611 OK ( 6.87 sec) H2O-restart-read-curvy.inp -51.496124074418276 OK ( 10.25 sec) H2O-curvy-prop.inp -17.163926787927871 OK ( 18.91 sec) H2O-dftb-tc2-1.inp -65.156509353902877 OK ( 0.95 sec) H2O-dftb-tc2-2.inp -65.156509348964960 OK ( 0.99 sec) ch4_DIIS-TRS4.inp -7.995026750654157 OK ( 3.69 sec) cho_DIIS-TRS4.inp -22.137028020221507 OK ( 5.74 sec) C_TRS4.inp -5.308578647534506 OK ( 16.30 sec) <<< /workspace/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2019-08-23_20-02-20/tests/QS/regtest-dm-ls-scf-3 (68 of 179) done in 221.00 sec Starting regression tests in /workspace/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2019-08-23_20-02-20/tests/Fist/regtest-1-2 (103 of 179) >>> /workspace/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2019-08-23_20-02-20/tests/QS/regtest-sym-2 c_17_PtS.inp - OK ( 0.05 sec) c_17_rutile.inp - OK ( 0.06 sec) c_17_sCrFe.inp - OK ( 0.34 sec) c_17_SeTl.inp - OK ( 0.06 sec) c_17_Si2U3.inp - OK ( 0.08 sec) c_17_SiU3.inp - OK ( 0.06 sec) c_17_TCC.inp - OK ( 0.07 sec) c_17_ThH2.inp - OK ( 0.04 sec) c_17_V4Zn5.inp - OK ( 0.12 sec) c_17_zircon.inp - OK ( 0.12 sec) c_1_AsKSe2.inp - OK ( 0.10 sec) c_1_FeS2.inp - OK ( 0.09 sec) c_21_bainite.inp - OK ( 0.07 sec) c_21_bquartz.inp - OK ( 0.07 sec) c_21_CrSi2.inp - OK ( 0.06 sec) c_21_Mg2Ni.inp - OK ( 0.08 sec) c_22_Al5C3N.inp - OK ( 0.13 sec) c_22_bgraphite.inp - OK ( 0.04 sec) c_22_BN.inp - OK ( 0.05 sec) c_22_moissanite4.inp - OK ( 0.07 sec) c_22_moissanite6.inp - OK ( 0.10 sec) c_22_wurzite.inp - OK ( 0.04 sec) c_23_calcite.inp - OK ( 0.08 sec) c_23_Fe2P.inp - OK ( 0.08 sec) c_23_KAgCN2.inp - OK ( 0.16 sec) c_24_aLa.inp - OK ( 0.03 sec) c_24_AlB4Mg.inp - OK ( 0.08 sec) c_24_AlCCr2.inp - OK ( 0.09 sec) c_24_AlN3Ti4.inp - OK ( 0.13 sec) c_24_AsTi.inp - OK ( 0.07 sec) c_24_BNk.inp - OK ( 0.05 sec) c_24_CaCu5.inp - OK ( 0.06 sec) c_24_CaIn2.inp - OK ( 0.04 sec) c_24_CMo.inp - OK ( 0.10 sec) c_24_CoSn.inp - OK ( 0.05 sec) c_24_Ctb.inp - OK ( 0.06 sec) c_24_Cu2Te.inp - OK ( 0.04 sec) c_24_CuS.inp - OK ( 0.08 sec) c_24_graphite.inp - OK ( 0.04 sec) c_24_hcpA3.inp - OK ( 0.02 sec) c_24_idealo.inp - OK ( 0.06 sec) c_24_InNi2.inp - OK ( 0.06 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 ( 0.06 sec) c_24_Na3As.inp - OK ( 0.05 sec) c_24_Ni3Sn.inp - OK ( 0.06 sec) c_24_NiAs.inp - OK ( 0.05 sec) c_24_sHex.inp - OK ( 0.02 sec) c_24_tridymite.inp - OK ( 0.08 sec) c_24_W2B5.inp - OK ( 0.13 sec) c_25_AgAuSe.inp - OK ( 0.10 sec) c_25_AlPS4.inp - OK ( 0.10 sec) c_25_BaS3.inp - OK ( 0.08 sec) c_27_aIrV.inp - OK ( 0.05 sec) c_27_aNp.inp - OK ( 0.06 sec) c_27_aS.inp - OK ( 0.14 sec) c_27_aU.inp - OK ( 0.03 sec) c_27_bP.inp - OK ( 0.03 sec) c_27_C3Cr7.inp - OK ( 0.34 sec) c_27_CaCl2.inp - OK ( 0.04 sec) c_27_CaTiO3.inp - OK ( 0.13 sec) <<< /workspace/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2019-08-23_20-02-20/tests/QS/regtest-sym-2 (98 of 179) done in 23.00 sec >>> /workspace/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2019-08-23_20-02-20/tests/QS/regtest-sym-4 c_32_austerite.inp - OK ( 0.33 sec) c_32_B6Cu.inp - OK ( 0.06 sec) c_32_BaHg11.inp - OK ( 0.12 sec) c_32_bcc.inp - OK ( 0.03 sec) c_32_bcristobalite.inp - OK ( 0.05 sec) c_32_Ca33Ge.inp - OK ( 0.08 sec) c_32_Ca7Ge.inp - OK ( 0.04 sec) c_32_causterite.inp - OK ( 0.25 sec) c_32_cferrite.inp - OK ( 0.30 sec) c_32_Cr23C6.inp - OK ( 0.32 sec) c_32_Cr3Si.inp - OK ( 0.07 sec) c_32_CsCl.inp - OK ( 0.03 sec) c_32_Cu2Mg.inp - OK ( 0.05 sec) c_32_Cu3Au.inp - OK ( 0.05 sec) c_32_diamond.inp - OK ( 0.04 sec) c_32_F3W3C.inp - OK ( 0.26 sec) c_32_fcc.inp - OK ( 0.03 sec) c_32_ferrite.inp - OK ( 0.17 sec) c_32_fluorite.inp - OK ( 0.04 sec) c_32_Ga4Ni3.inp - OK ( 0.36 sec) c_32_hausterite.inp - OK ( 0.16 sec) c_32_Heusler.inp - OK ( 0.08 sec) c_32_hferrite16.inp - OK ( 0.10 sec) c_32_hferrite54.inp - OK ( 0.24 sec) c_32_La2O3.inp - OK ( 0.05 sec) c_32_NaCl.inp - OK ( 0.04 sec) c_32_NbO.inp - OK ( 0.05 sec) c_32_NiTi2.inp - OK ( 0.16 sec) c_32_Pt3O4.inp - OK ( 0.05 sec) c_32_Sb2Tl7.inp - OK ( 0.11 sec) c_32_Si34.inp - OK ( 0.18 sec) c_32_Si46.inp - OK ( 0.27 sec) c_32_spinel.inp - OK ( 0.12 sec) c_32_UB12.inp - OK ( 0.12 sec) c_3_Te.inp - OK ( 0.03 sec) c_4_PbZrO3.inp - OK ( 0.07 sec) c_5_AgAuTe4.inp - OK ( 0.08 sec) c_5_AlCl3.inp - OK ( 0.06 sec) c_5_AsCu3S4.inp - OK ( 0.11 sec) c_5_aSe.inp - OK ( 0.18 sec) c_5_AsGa.inp - OK ( 0.05 sec) c_5_AsK3S4.inp - OK ( 0.16 sec) c_5_Au5Mn2.inp - OK ( 0.06 sec) c_5_AuTe2.inp - OK ( 0.09 sec) c_5_B2Pd5.inp - OK ( 0.11 sec) c_5_bSe.inp - OK ( 0.10 sec) c_5_CdTe.inp - OK ( 0.03 sec) c_5_CeNiC2.inp - OK ( 0.07 sec) c_5_CuO.inp - OK ( 0.05 sec) c_5_FeCaSi2O6.inp - OK ( 0.17 sec) c_5_GeS2.inp - OK ( 0.10 sec) c_5_HgBr2.inp - OK ( 0.04 sec) c_5_KClO3.inp - OK ( 0.07 sec) c_5_NiTi.inp - OK ( 0.07 sec) c_5_O2.inp - OK ( 0.02 sec) c_5_P84.inp - OK ( 0.72 sec) c_5_PdSn2.inp - OK ( 0.06 sec) c_5_Pu.inp - OK ( 0.06 sec) c_5_ZrO2.inp - OK ( 0.08 sec) c_7_AgZn.inp - OK ( 0.07 sec) c_7_BiI3.inp - OK ( 0.04 sec) c_7_cubane.inp - OK ( 0.11 sec) c_7_FeTiO3.inp - OK ( 0.10 sec) c_7_PdAl.inp - OK ( 0.24 sec) c_8_AlF3.inp - OK ( 0.07 sec) <<< /workspace/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2019-08-23_20-02-20/tests/QS/regtest-sym-4 (97 of 179) done in 26.00 sec Starting regression tests in /workspace/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2019-08-23_20-02-20/tests/Fist/regtest-1-3 (104 of 179) Starting regression tests in /workspace/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2019-08-23_20-02-20/tests/QS/regtest-cdft-diag (105 of 179) >>> /workspace/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2019-08-23_20-02-20/tests/QS/regtest-sym-5 c_8_aquartz.inp - OK ( 0.07 sec) c_8_Fe2P.inp - OK ( 0.08 sec) c_8_gSe.inp - OK ( 0.04 sec) c_8_Ni3S2.inp - OK ( 0.05 sec) c_9_LiNbO3.inp - OK ( 0.10 sec) c_9_moissanite.inp - OK ( 0.08 sec) c_9_NiS.inp - OK ( 0.07 sec) c_s24_CrCl3.inp - OK ( 0.14 sec) G_C1.inp - OK ( 0.04 sec) G_C2h.inp - OK ( 0.02 sec) G_C2.inp - OK ( 0.03 sec) G_C2v.inp - OK ( 0.03 sec) G_C3h.inp - OK ( 0.04 sec) G_C3.inp - OK ( 0.04 sec) G_C3v.inp - OK ( 0.03 sec) G_C4h.inp - OK ( 0.03 sec) G_C4.inp - OK ( 0.03 sec) G_C4v.inp - OK ( 0.03 sec) G_C5h.inp - OK ( 0.03 sec) G_C5.inp - OK ( 0.03 sec) G_C5v.inp - OK ( 0.03 sec) G_C6h.inp - OK ( 0.03 sec) G_C6.inp - OK ( 0.03 sec) G_C6v.inp - OK ( 0.03 sec) G_C7h.inp - OK ( 0.03 sec) G_C7.inp - OK ( 0.03 sec) G_C7v.inp - OK ( 0.03 sec) G_C8h.inp - OK ( 0.03 sec) G_C8.inp - OK ( 0.03 sec) G_C8v.inp - OK ( 0.03 sec) G_Ci.inp - OK ( 0.04 sec) G_Cinfv.inp - OK ( 0.03 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 ( 0.03 sec) G_D3h.inp - OK ( 0.02 sec) G_D3.inp - OK ( 0.02 sec) G_D4d.inp - OK ( 0.03 sec) G_D4h.inp - OK ( 0.03 sec) G_D4.inp - OK ( 0.02 sec) G_D5d.inp - OK ( 0.03 sec) G_D5h.inp - OK ( 0.03 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 ( 0.03 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 ( 0.03 sec) G_D8h.inp - OK ( 0.03 sec) G_D8.inp - OK ( 0.03 sec) G_Dinfh.inp - OK ( 0.03 sec) G_Ih.inp - OK ( 0.03 sec) G_I.inp - OK ( 0.14 sec) G_Kh.inp - OK ( 0.02 sec) G_Oh.inp - OK ( 0.03 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 ( 0.03 sec) G_Td.inp - OK ( 0.02 sec) G_Th.inp - OK ( 0.03 sec) G_T.inp - OK ( 0.03 sec) <<< /workspace/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2019-08-23_20-02-20/tests/QS/regtest-sym-5 (100 of 179) done in 21.00 sec Starting regression tests in /workspace/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2019-08-23_20-02-20/tests/QS/regtest-rtp-2 (106 of 179) >>> /workspace/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2019-08-23_20-02-20/tests/Fist/regtest-3 silicon_cluster.inp -14.0002460043 OK ( 0.29 sec) silicon_cluster_2.inp -0.141634971034E+02 OK ( 0.59 sec) silicon_cluster_3.inp -14.5034022524 OK ( 0.33 sec) silicon_cluster_4.inp -14.5520435455 OK ( 1.05 sec) silicon_cluster_5.inp -14.5662767168 OK ( 0.40 sec) silicon_cluster_6.inp -0.145636857875E+02 OK ( 0.57 sec) al2o3.inp -0.281494799779E+03 OK ( 1.75 sec) al2o3-res.inp -0.281518554272E+03 OK ( 5.64 sec) nh3_4x6.inp -0.609069034682E+00 OK ( 0.69 sec) nh3_4x6_npt.inp -0.612567635316E+00 OK ( 0.71 sec) nh3_dist.inp -0.609068776607E+00 OK ( 0.96 sec) nh3_dist_npt.inp -0.612567549412E+00 OK ( 1.10 sec) cu_eam_0.inp 0.165412608009751 OK ( 0.24 sec) cu_eam_1.inp -0.409714991820E+01 OK ( 0.27 sec) cu_eam_2.inp -0.409677836585E+01 OK ( 0.29 sec) cu_eam_3.inp -0.089118611086518 OK ( 2.99 sec) NaCl.inp -0.754271873807E+02 OK ( 1.45 sec) NaCl-H2O.inp -0.848001875280E+01 OK ( 1.78 sec) water_2_TS.inp -0.0007023080 OK ( 17.28 sec) water_2_TS_CG.inp -0.0034700359 OK ( 39.34 sec) argon.inp -0.0001787063 OK ( 2.07 sec) 2d_pot.inp -0.3565466437 OK ( 0.05 sec) ace_ala_nme.inp -0.1185300854 OK ( 0.82 sec) ace_ala_nme-ambconn.inp -0.1185300850 OK ( 0.81 sec) ace_ala_nme-amber.inp -0.1257394724 OK ( 0.81 sec) agpt.inp -0.292077327941E+01 OK ( 0.96 sec) flibe_nopol.inp 0.112600280917E-01 OK ( 0.23 sec) fli_nopol_small1.inp 2.935980450547099 OK ( 0.09 sec) fli_nopol_small2.inp 0.008731955712438 OK ( 0.10 sec) fli_nopol_small3.inp 0.000003641354401 OK ( 0.10 sec) <<< /workspace/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2019-08-23_20-02-20/tests/Fist/regtest-3 (86 of 179) done in 93.00 sec Starting regression tests in /workspace/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2019-08-23_20-02-20/tests/QS/regtest-gpw-6-3 (107 of 179) >>> /workspace/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2019-08-23_20-02-20/tests/QS/regtest-sym-1 c_10_aB.inp - OK ( 0.10 sec) c_10_Al3Ni2.inp - OK ( 0.06 sec) c_10_aSm.inp - OK ( 0.03 sec) c_10_BaPtSb.inp - OK ( 0.05 sec) c_10_bB.inp - OK ( 0.97 sec) c_10_Bi2Te3.inp - OK ( 0.04 sec) c_10_bO2.inp - OK ( 0.02 sec) c_10_CaC6.inp - OK ( 0.06 sec) c_10_caswellsiverite.inp - OK ( 0.07 sec) c_10_Fe7W6.inp - OK ( 0.12 sec) c_10_H3Ho.inp - OK ( 0.16 sec) c_10_hgraphite.inp - OK ( 0.03 sec) c_10_LiNbO3.inp - OK ( 0.10 sec) c_10_Mo2B5.inp - OK ( 0.10 sec) c_10_omega.inp - OK ( 0.04 sec) c_10_WC.inp - OK ( 0.04 sec) c_12_Al2CdS4.inp - OK ( 0.08 sec) c_12_BPO4.inp - OK ( 0.09 sec) c_13_MoNi4.inp - OK ( 0.08 sec) c_13_PdS.inp - OK ( 0.10 sec) c_13_Te4Ti5.inp - OK ( 0.06 sec) c_14_cristaobalite.inp - OK ( 0.08 sec) c_14_keatite.inp - OK ( 0.20 sec) c_14_ST12.inp - OK ( 0.07 sec) c_15_BaS3.inp - OK ( 0.05 sec) c_15_chalcopyrite.inp - OK ( 0.09 sec) c_15_PZT.inp - OK ( 0.06 sec) c_15_stannite.inp - OK ( 0.10 sec) c_17_Al2Cu.inp - OK ( 0.07 sec) c_17_Al3Ti.inp - OK ( 0.06 sec) c_17_Al3Zr.inp - OK ( 0.06 sec) c_17_Al4Ba.inp - OK ( 0.04 sec) c_17_anatase.inp - OK ( 0.06 sec) c_17_aPa.inp - OK ( 0.03 sec) c_17_AsCuSiZr.inp - OK ( 0.11 sec) c_17_AuCu.inp - OK ( 0.05 sec) c_17_B50.inp - OK ( 0.43 sec) c_17_bBeO.inp - OK ( 0.07 sec) c_17_BCT5Si.inp - OK ( 0.03 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 ( 0.07 sec) c_17_CuTi3.inp - OK ( 0.06 sec) c_17_Ga2Hf.inp - OK ( 0.07 sec) c_17_gCuTi.inp - OK ( 0.06 sec) c_17_HoCoGa5.inp - OK ( 0.06 sec) c_17_In2S3.inp - OK ( 0.18 sec) c_17_In.inp - OK ( 0.02 sec) c_17_Ir3Si.inp - OK ( 0.07 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 ( 0.05 sec) c_17_N2.inp - OK ( 0.03 sec) c_17_NbNi8.inp - OK ( 0.09 sec) c_17_NbP.inp - OK ( 0.05 sec) c_17_PbO.inp - OK ( 0.03 sec) c_17_PPr4.inp - OK ( 0.33 sec) <<< /workspace/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2019-08-23_20-02-20/tests/QS/regtest-sym-1 (101 of 179) done in 22.00 sec Starting regression tests in /workspace/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2019-08-23_20-02-20/tests/Fist/regtest-15 (108 of 179) >>> /workspace/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2019-08-23_20-02-20/tests/Fist/regtest-pol H2O-dimer-dangchang.inp -0.707149464407E-02 OK ( 0.29 sec) H2OandI-dangchang.inp -0.264972264737E+01 OK ( 87.62 sec) deca_cg.inp -0.710872118265616 OK ( 1.72 sec) deca_sc.inp -0.252779471272459 OK ( 3.58 sec) ethanol_cg.inp -0.092377428773621 OK ( 0.13 sec) ethanol_sc.inp -0.092377428770884 OK ( 0.36 sec) nacl_cg.inp -160.303854183949824 OK ( 9.25 sec) nacl_sc.inp -160.303854183861290 OK ( 21.85 sec) quartz_cg.inp 0.110910625643E+02 OK ( 31.86 sec) quartz_sc.inp 0.110910625668E+02 OK ( 30.46 sec) flibe.inp -0.117512040363E+01 OK ( 0.36 sec) fli_small1.inp 1.310083443876858 OK ( 0.09 sec) fli_small2.inp -0.280532103030175 OK ( 0.10 sec) fli_small3.inp -0.204261021617205 OK ( 0.10 sec) <<< /workspace/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2019-08-23_20-02-20/tests/Fist/regtest-pol (76 of 179) done in 193.00 sec Starting regression tests in /workspace/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2019-08-23_20-02-20/tests/QS/regtest-dm-ls-scf-2 (109 of 179) >>> /workspace/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2019-08-23_20-02-20/tests/QS/regtest-md-extrap extrap-1.inp -34.29743948288447 OK ( 6.72 sec) extrap-2.inp -34.29743973262728 OK ( 7.93 sec) extrap-3.inp -34.29743973259224 OK ( 7.47 sec) extrap-4.inp -23.96820372058752 OK ( 7.99 sec) extrap-5.inp -34.29743973259224 OK ( 7.28 sec) extrap-6.inp -34.29743996643138 OK ( 6.88 sec) extrap-7.inp -24.76644638274700 OK ( 8.20 sec) extrap-8.inp -34.29743818524955 OK ( 5.85 sec) extrap-9.inp -34.29743969070996 OK ( 8.52 sec) extrap-10.inp -34.29743973259224 OK ( 7.32 sec) extrap-1-far.inp -34.03789137521021 OK ( 6.60 sec) extrap-2-far.inp -34.03789135561561 OK ( 6.27 sec) extrap-3-far.inp -34.03789135566728 OK ( 6.20 sec) extrap-4-far.inp -34.03789135568094 OK ( 6.28 sec) extrap-5-far.inp -34.03789135566728 OK ( 6.09 sec) extrap-6-far.inp -34.03789123925029 OK ( 6.78 sec) extrap-7-far.inp -34.03789133026789 OK ( 7.59 sec) extrap-8-far.inp -34.03789135566645 OK ( 6.19 sec) extrap-9-far.inp -34.03789156693587 OK ( 8.41 sec) extrap-10-far.inp -34.03789135566728 OK ( 6.19 sec) <<< /workspace/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2019-08-23_20-02-20/tests/QS/regtest-md-extrap (81 of 179) done in 148.00 sec Starting regression tests in /workspace/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2019-08-23_20-02-20/tests/QS/regtest-cdft-4-2 (110 of 179) >>> /workspace/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2019-08-23_20-02-20/tests/QS/regtest-almo-1 almo-x.inp -137.653122944336587 OK ( 19.17 sec) almo-guess.inp -137.653042893416284 OK ( 52.55 sec) almo-scf.inp -137.652214083887628 OK ( 54.29 sec) almo-d.inp -85.963944793639428 OK ( 78.95 sec) almo-fullx.inp -137.653899517584335 OK ( 23.81 sec) almo-fullx-then-scf.inp -137.653043387705935 OK ( 39.27 sec) almo-then-wannier.inp -137.653091046048360 OK ( 23.77 sec) <<< /workspace/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2019-08-23_20-02-20/tests/QS/regtest-almo-1 (64 of 179) done in 295.00 sec Starting regression tests in /workspace/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2019-08-23_20-02-20/tests/DFTB/regtest-nonscc (111 of 179) >>> /workspace/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2019-08-23_20-02-20/tests/LIBTEST test_01.inp - OK ( 10.17 sec) test_02.inp - OK ( 4.82 sec) test_pw.inp - OK ( 0.78 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 ( 0.02 sec) test_cp_fm_gemm_01.inp - OK ( 1.06 sec) test_cp_fm_gemm_02.inp - OK ( 0.58 sec) eig.inp - OK ( 0.01 sec) dbcsr_mm_blas.inp - OK ( 0.10 sec) dbcsr_multistack.inp - OK ( 0.46 sec) dbcsr_types.inp - OK ( 0.39 sec) dbcsr_blocks_01.inp 20978908949.261906 OK ( 1.02 sec) dbcsr_blocks_02.inp 21229174127.238159 OK ( 0.92 sec) dbcsr_blocks_03.inp 21561533688.640671 OK ( 0.82 sec) dbcsr_blocks_04.inp 21304439095.777740 OK ( 0.90 sec) dbcsr_blocks_05.inp 21455488291.450737 OK ( 0.83 sec) dbcsr_types_01.inp 272584373.29241341 OK ( 0.33 sec) dbcsr_types_02.inp 272584373.29241341 OK ( 0.35 sec) dbcsr_types_03.inp 272584373.29241341 OK ( 0.36 sec) dbcsr_types_04.inp 272584373.29241341 OK ( 0.31 sec) dbcsr_types_05.inp 272584373.29241341 OK ( 0.31 sec) dbcsr_io_1.inp - OK ( 0.14 sec) dbcsr_order_N.inp 1910924.8949438259 OK ( 8.93 sec) test_eri_mme_accuracy.inp - OK ( 5.11 sec) test_eri_mme_accuracy_longrange.inp - OK ( 5.19 sec) test_eri_mme_accuracy_yukawa.inp - OK ( 4.88 sec) test_eri_mme_performance.inp - OK ( 6.94 sec) test_minimax.inp - OK ( 0.95 sec) test_shg_integrals_01.inp - OK ( 5.19 sec) test_shg_integrals_02.inp - OK ( 1.69 sec) <<< /workspace/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2019-08-23_20-02-20/tests/LIBTEST (95 of 179) done in 73.00 sec Starting regression tests in /workspace/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2019-08-23_20-02-20/tests/Fist/regtest-2 (112 of 179) >>> /workspace/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2019-08-23_20-02-20/tests/MC/regtest MC_QS.inp -51.34794469 OK ( 15.59 sec) MC_QS_restart.inp -51.34909000 OK ( 18.73 sec) GEMC_NpT_box1.inp 0.49826574 OK ( 1.64 sec) GEMC_NVT_box1.inp 0.49803069 OK ( 1.58 sec) GEMC_swap_box1.inp 0.55872200 OK ( 2.93 sec) canonical.inp 0.55333815 OK ( 0.22 sec) canonical_bias.inp 0.38566238 OK ( 0.79 sec) virial.inp -.723498E+03 OK ( 0.80 sec) hmc.inp -2.49775342 OK ( 39.67 sec) MC_QS_cluster.inp -123.50714373337341 OK ( 168.27 sec) <<< /workspace/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2019-08-23_20-02-20/tests/MC/regtest (70 of 179) done in 254.00 sec Starting regression tests in /workspace/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2019-08-23_20-02-20/tests/SE/regtest-4 (113 of 179) >>> /workspace/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2019-08-23_20-02-20/tests/QS/regtest-epr-1 NO2-EPR-1.inp -0.133929E-02 OK ( 20.66 sec) NO2-EPR-2.inp -0.173885E-02 OK ( 36.21 sec) NO2-EPR-3.inp -0.140565E-02 OK ( 26.67 sec) NO2-EPR-keys-1.inp -0.137161E-02 OK ( 16.98 sec) H2Om.inp -75.90112324269239 OK ( 44.22 sec) <<< /workspace/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2019-08-23_20-02-20/tests/QS/regtest-epr-1 (84 of 179) done in 148.00 sec >>> /workspace/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2019-08-23_20-02-20/tests/Fist/regtest-1-2 water_3.inp 0.247694666375E-02 OK ( 4.80 sec) water_3_g3x3.inp -0.146091283588E-03 OK ( 4.84 sec) water_3_dist.inp -0.146090953012E-03 OK ( 4.86 sec) water32_hbonds_2.inp -0.110790662421E+01 OK ( 0.59 sec) water_hbonds_dist.inp 0.757996144599E-04 OK ( 4.94 sec) ethene.inp 0.300193181240E-02 OK ( 0.45 sec) butane.inp 0.465913117368E-01 OK ( 2.01 sec) deca_ala.inp -0.103615090453E+01 OK ( 2.71 sec) deca_ala2.inp -0.103614456435E+01 OK ( 0.81 sec) deca_ala2_xyz.inp -0.101138910187E+01 OK ( 0.91 sec) deca_ala2_xyz_pdb.inp -0.102638371880E+01 OK ( 0.81 sec) deca_ala3.inp -0.103615090453E+01 OK ( 0.77 sec) deca_ala_reftraj.inp -0.103615090453E+01 OK ( 0.81 sec) deca_ala4.inp -0.104188113936E+01 OK ( 0.80 sec) deca_ala_reftraj2.inp -0.104188113933E+01 OK ( 0.68 sec) deca_ala_reftraj3.inp -0.104151553855E+01 OK ( 0.29 sec) deca_ala5.inp -0.962646116367E+00 OK ( 0.89 sec) h2po4.inp -0.793833783008E+01 OK ( 1.47 sec) multi_psf.inp -0.379512460146E+01 OK ( 3.42 sec) multi_frag.inp -0.417322869047E+01 OK ( 7.31 sec) multi_frag_check.inp -0.417322869047E+01 OK ( 6.29 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 ( 0.20 sec) argon_msst_damped.inp 0.393987889380E+03 OK ( 0.19 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-2019-08-23_20-02-20/tests/Fist/regtest-1-2 (103 of 179) done in 60.00 sec Starting regression tests in /workspace/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2019-08-23_20-02-20/tests/QMMM/QS/regtest-shell-pol (115 of 179) Starting regression tests in /workspace/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2019-08-23_20-02-20/tests/QS/regtest-nmr-5 (114 of 179) >>> /workspace/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2019-08-23_20-02-20/tests/Fist/regtest-15 metadyn1.inp -0.465672945738E-02 OK ( 0.47 sec) metadyn2.inp -0.146726946152E-02 OK ( 0.48 sec) metadyn3.inp -0.465541396806E-02 OK ( 0.52 sec) metadyn4.inp -0.466434098306E-02 OK ( 0.46 sec) metadyn5.inp 0.260815657919E-02 OK ( 0.47 sec) metadyn6.inp -0.190599068492E-03 OK ( 0.49 sec) metadyn7.inp -0.339349055640E-03 OK ( 0.48 sec) metadyn8.inp 0.980940093151E-02 OK ( 0.47 sec) fixed_points.inp 17.200199874623511 OK ( 0.02 sec) mtd_test0.inp -0.752844452904E-02 OK ( 8.96 sec) mtd_test0_hill.inp -0.827793953456E-02 OK ( 8.81 sec) mtd_test0_cuthill.inp -0.876148634765E-02 OK ( 8.56 sec) mtd_test0_hillslow.inp -0.975271933341E-02 OK ( 8.54 sec) mtd_test0_cuthillslow.inp -0.980794744891E-02 OK ( 8.94 sec) <<< /workspace/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2019-08-23_20-02-20/tests/Fist/regtest-15 (108 of 179) done in 52.00 sec Starting regression tests in /workspace/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2019-08-23_20-02-20/tests/QS/regtest-stress (116 of 179) >>> /workspace/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2019-08-23_20-02-20/tests/QS/regtest-dm-ls-scf-2 H2O-32-dftb-ls-4.inp -65.156509160977805 OK ( 1.10 sec) ace_ala_nme_pm6_01.inp -67.527159993647956 OK ( 4.36 sec) ace_ala_nme_pm6_02.inp -67.527159993647956 OK ( 4.76 sec) ace_ala_nme_pm6_03.inp -67.527159993647956 OK ( 4.54 sec) ace_ala_nme_pm6_04.inp -67.527160019355279 OK ( 1.64 sec) ace_ala_nme_pm6_05.inp -67.527160019355279 OK ( 1.75 sec) ace_ala_nme_pm6_06.inp -67.527160019355279 OK ( 1.86 sec) ace_ala_nme_pm6_07.inp -67.527158934419731 OK ( 4.56 sec) ace_ala_nme_pm6_08.inp -67.527158510791878 OK ( 4.59 sec) ace_ala_nme_pm6_09.inp -67.527158510791878 OK ( 4.49 sec) ace_ala_nme_pm6_10.inp -67.527164714463197 OK ( 1.64 sec) ace_ala_nme_pm6_11.inp -67.527159837474528 OK ( 1.61 sec) ace_ala_nme_pm6_12.inp -67.527159837474528 OK ( 1.70 sec) H2O-32-dftb-trs4.inp -32.574186126112366 OK ( 0.69 sec) H2O-32-dftb-ls-5.inp -65.156508922082040 OK ( 1.09 sec) H2O-32-dftb-ls-6.inp -65.156509160977805 OK ( 1.06 sec) <<< /workspace/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2019-08-23_20-02-20/tests/QS/regtest-dm-ls-scf-2 (109 of 179) done in 47.00 sec Starting regression tests in /workspace/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2019-08-23_20-02-20/tests/QS/regtest-hirshfeld (117 of 179) >>> /workspace/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2019-08-23_20-02-20/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 ( 0.15 sec) h2-1.inp -0.70875565358819 OK ( 0.04 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 ( 0.13 sec) h2o-32_1.inp -131.08636939008767 OK ( 1.51 sec) h2o-32_2.inp -131.07999691054357 OK ( 1.41 sec) h2o-32_3.inp -131.07520911566399 OK ( 0.93 sec) h2o-32_4.inp -131.07520911521172 OK ( 6.72 sec) MoS.inp -2.99616182900092 OK ( 1.02 sec) n2.inp -4.86560729572791 OK ( 0.73 sec) s2.inp -4.83731808711856 OK ( 0.15 sec) ch2o_atprop.inp -5.81281420275335 OK ( 0.09 sec) MoS_atprop.inp -2.99616182900092 OK ( 0.95 sec) h2o-32_atprop.inp -131.08636939008767 OK ( 1.54 sec) co2_1.inp -8.55586246566685 OK ( 0.06 sec) co2_2.inp -8.55586246566686 OK ( 0.06 sec) co2_3.inp -8.55586246566686 OK ( 0.06 sec) si_kp1.inp -10.06358203475393 OK ( 1.06 sec) si_kp2.inp - OK ( 12.10 sec) <<< /workspace/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2019-08-23_20-02-20/tests/DFTB/regtest-nonscc (111 of 179) done in 37.00 sec Starting regression tests in /workspace/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2019-08-23_20-02-20/tests/QMMM/QS/regtest-image (118 of 179) >>> /workspace/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2019-08-23_20-02-20/tests/SE/regtest-4 4ring1.inp -596.99320496553582 OK ( 2.67 sec) 4ring2.inp -596.99253732726288 OK ( 2.65 sec) 5ring1.inp -747.21035426291337 OK ( 2.55 sec) 5ring2.inp -747.21035426291417 OK ( 2.53 sec) 5ring3.inp -747.20965558440253 OK ( 2.62 sec) 6ring1.inp -896.90110401255276 OK ( 2.60 sec) 6ring2.inp -896.90118006227215 OK ( 2.51 sec) 6ring3.inp -896.90058084918110 OK ( 2.60 sec) 6ring4.inp -896.90057395780013 OK ( 2.78 sec) 6ring5.inp -896.90289451061869 OK ( 2.72 sec) <<< /workspace/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2019-08-23_20-02-20/tests/SE/regtest-4 (113 of 179) done in 31.00 sec Starting regression tests in /workspace/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2019-08-23_20-02-20/tests/NEB/regtest-4 (119 of 179) >>> /workspace/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2019-08-23_20-02-20/tests/Fist/regtest-1-3 TNF2.inp -0.0277253995 OK ( 0.64 sec) TNF2_OPLS.inp -0.0322667243 OK ( 1.01 sec) H+.inp 0.016349647995117 OK ( 1.81 sec) ef.inp 0.000237442973528 OK ( 0.04 sec) h2o-32-g3x3-mult.inp -0.610881161775E+00 OK ( 0.52 sec) 1atom_multipole.inp 0.000000342644949 OK ( 0.19 sec) multipole_charge.inp -15.287642442896619 OK ( 0.14 sec) multipole_charge_check.inp -15.287641646632435 OK ( 0.11 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 ( 0.01 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 ( 0.03 sec) deca_ala_include.inp -0.103615090453E+01 OK ( 2.77 sec) multipole_ch_dip.dbg_f.inp -1.244734914782993 OK ( 4.46 sec) multipole_ch_dip.dbg_f_real.inp -1.244734653855536 OK ( 2.46 sec) multipole_ch_dip.dbg_f_rec.inp -1.245929487717433 OK ( 8.47 sec) multipole_ch_dip_qu.dbg_f.inp -0.425959838400947 OK ( 4.74 sec) multipole_ch_qu.dbg_f.inp -1.023163612537030 OK ( 4.23 sec) multipole_ch_qu.dbg_f_real.inp -1.023163702783034 OK ( 24.11 sec) multipole_ch_qu.dbg_f_rec.inp -1.084720514104788 OK ( 16.70 sec) multipole_charge.dbg_f.inp -0.448601140084368 OK ( 0.53 sec) multipole_charge.dbg_f_real.inp -0.445548301020534 OK ( 1.13 sec) multipole_charge.dbg_f_rec.inp -0.448621623307337 OK ( 0.56 sec) <<< /workspace/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2019-08-23_20-02-20/tests/Fist/regtest-1-3 (104 of 179) done in 84.00 sec Starting regression tests in /workspace/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2019-08-23_20-02-20/tests/QS/regtest-meta (120 of 179) >>> /workspace/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2019-08-23_20-02-20/tests/QS/regtest-rtp-2 H2-emd_CN.inp -0.902239685594E+00 OK ( 3.30 sec) H2-emd_EM.inp -0.902240019370E+00 OK ( 4.99 sec) H2-emd_ETRS_PADE.inp -0.902240019418E+00 OK ( 3.50 sec) H2-rtp_CN.inp -0.90223968344466 OK ( 3.21 sec) H2-rtp_ETRS_PADE.inp -0.90223968349591 OK ( 3.24 sec) H2-emd_restart.inp -0.902240019418E+00 OK ( 3.52 sec) H2-emd_restart-1.inp -0.902241027707E+00 OK ( 1.92 sec) H2-rtp_restart.inp -0.90223968349591 OK ( 3.44 sec) H2-rtp_restart-1.inp -0.90223968361437 OK ( 1.60 sec) H2-rtp-efield.inp -0.82968796540244 OK ( 5.70 sec) H2-emd-efield.inp -0.894866854822E+00 OK ( 7.33 sec) H2-emd-efield-ramp.inp -0.886674608725E+00 OK ( 7.35 sec) H2-emd-efield-custom.inp -0.902238072010E+00 OK ( 6.87 sec) H2-rtp_ETRS_ARNOLDI.inp -0.90223968349550 OK ( 3.20 sec) H2-emd_ETRS_ARNOLDI.inp -17.08542701467790 OK ( 12.76 sec) <<< /workspace/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2019-08-23_20-02-20/tests/QS/regtest-rtp-2 (106 of 179) done in 78.00 sec >>> /workspace/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2019-08-23_20-02-20/tests/QMMM/QS/regtest-3 C4H10-qmmm-gauss-0.inp -27.99541166135154 OK ( 5.81 sec) C4H10-qmmm-gauss-1.inp -27.99615935895865 OK ( 3.06 sec) C4H10-qmmm-gauss-2.inp -14.5644203759 OK ( 3.06 sec) C4H10-qmmm-gauss-3.inp -16.28646466218864 OK ( 6.03 sec) C4H10-qmmm-gauss-4.inp -14.20640099629950 OK ( 6.18 sec) C4H10-qmmm-gauss-5.inp -14.20640099629950 OK ( 6.13 sec) C4H10-qmmm-gauss-6.inp -14.20640099629959 OK ( 6.10 sec) C4H10-qmmm-gauss-7.inp -14.93841856898787 OK ( 5.84 sec) C4H10-qmmm-gauss-9.inp -14.5593809075 OK ( 3.03 sec) C4H10-qmmm-gauss-10.inp -58.7819435512 OK ( 3.80 sec) C4H10-qmmm-gauss-11.inp -69.4186451941 OK ( 8.84 sec) C11H24-qmmm-gauss-0.inp -27.4305594837 OK ( 10.22 sec) sio2-qmmm-gauss-1.inp -487.25602647620713 OK ( 8.89 sec) sio2-qmmm-gauss-2.inp -487.31898447629760 OK ( 8.92 sec) sio2-qmmm-gauss-3.inp -488.02714101493734 OK ( 4.92 sec) constr.inp -28.2314151412 OK ( 20.06 sec) C4H10-qmmm-gauss-12.inp -14.20640099629959 OK ( 5.85 sec) constr_hb_mm.inp -30.72831524242602 OK ( 13.86 sec) constr_hb_qm.inp -30.55019251857213 OK ( 14.02 sec) water_3_dist.inp -0.171314409831E+02 OK ( 4.17 sec) <<< /workspace/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2019-08-23_20-02-20/tests/QMMM/QS/regtest-3 (88 of 179) done in 156.00 sec >>> /workspace/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2019-08-23_20-02-20/tests/QS/regtest-dm-ls-scf-1 H2-big-1.inp -27.808422055041145 OK ( 7.99 sec) H2-big-2.inp -27.808422055528276 OK ( 7.91 sec) H2-big-3.inp -27.808586398678830 OK ( 7.93 sec) H2-big-4.inp -27.808505168773838 OK ( 7.89 sec) H2-big-5.inp -18.233645147453601 OK ( 2.98 sec) H2-big-6.inp -18.233645147453601 OK ( 2.77 sec) H2-big-7.inp -27.808422055041138 OK ( 14.84 sec) H2-big-8.inp -27.808422055041145 OK ( 11.45 sec) H2-big-9.inp -27.808395635731472 OK ( 7.63 sec) H2-big-10.inp -27.861567871442659 OK ( 34.86 sec) H2-big-11.inp -27.861590830152455 OK ( 66.82 sec) H2-big-12.inp -27.808422055041145 OK ( 7.60 sec) H2O-32-se-ls-2.inp -91.844809918019422 OK ( 4.21 sec) H2-big-nimages.inp -27.808422055041152 OK ( 8.05 sec) H2O-32-dftb-ls-2.inp -32.574187281046825 OK ( 0.77 sec) H2O-32-dftb-ls-2-2.inp -32.566467816537354 OK ( 3.26 sec) H2O-32-dftb-ls-3.inp -65.156508566365318 OK ( 0.77 sec) <<< /workspace/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2019-08-23_20-02-20/tests/QS/regtest-dm-ls-scf-1 (80 of 179) done in 204.00 sec Starting regression tests in /workspace/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2019-08-23_20-02-20/tests/QS/regtest-gpw-2-1 (122 of 179) Starting regression tests in /workspace/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2019-08-23_20-02-20/tests/QS/regtest-dft-vdw-corr-1 (123 of 179) Starting regression tests in /workspace/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2019-08-23_20-02-20/tests/QS/regtest-ot-refine-2 (121 of 179) >>> /workspace/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2019-08-23_20-02-20/tests/QS/regtest-gpw-2-2 H2O-meta_kinds.inp -17.16166674841392 OK ( 23.62 sec) H2O-meta.inp -17.16168353864565 OK ( 23.31 sec) H2O-meta_res0.inp -17.16173774136353 OK ( 9.93 sec) H2O-meta_res1.inp -17.16200759021187 OK ( 5.61 sec) H2O-meta_res2.inp -17.16019189138902 OK ( 14.58 sec) H2O-meta_res3.inp -17.16211383661781 OK ( 14.94 sec) H2O-tpss.inp -34.47564039699693 OK ( 14.05 sec) H2O-tpss_new.inp -34.47564039699693 OK ( 13.11 sec) farming.inp - OK ( 17.08 sec) H2O-meta_coord.inp -0.171568202244E+02 OK ( 24.58 sec) H2O-meta_coord_1.inp -0.171612333222E+02 OK ( 13.41 sec) H2O-meta_coord_2.inp -0.171568200698E+02 OK ( 14.20 sec) <<< /workspace/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2019-08-23_20-02-20/tests/QS/regtest-gpw-2-2 (83 of 179) done in 193.00 sec Starting regression tests in /workspace/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2019-08-23_20-02-20/tests/QMMM/DFTB/regtest (124 of 179) >>> /workspace/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2019-08-23_20-02-20/tests/Fist/regtest-5-vib wat_freq.inp 1736.710173 OK ( 0.30 sec) wat_freq_norot.inp 1736.710173 OK ( 0.28 sec) wat_freq_freeze.inp -37.593284 OK ( 0.15 sec) wat_mode_sel.inp 3370.325146 OK ( 0.14 sec) wat_mode_sel_range.inp 1736.718534 OK ( 0.14 sec) ethene-vib-mode-sel-int.inp 0.005710 OK ( 0.51 sec) N3dye_geoopt.inp 0.5616272352 OK ( 77.28 sec) N3dye_vib_bfgs.inp 1503.829386 OK ( 18.23 sec) N3dye_vib_bfgs2.inp 1721.151826 OK ( 6.34 sec) N3dye_vib_inv_atoms.inp 1434.154489 OK ( 6.85 sec) N3dye_vib_restart_vec3.inp 1720.504985 OK ( 6.14 sec) N3dye_vib_restart_vec2.inp 1434.156631 OK ( 0.87 sec) N3dye_vib_restart_vec.inp 1720.504999 OK ( 6.17 sec) N3dye_vib_restart_vec4.inp 1720.506967 OK ( 0.94 sec) <<< /workspace/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2019-08-23_20-02-20/tests/Fist/regtest-5-vib (96 of 179) done in 129.00 sec Starting regression tests in /workspace/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2019-08-23_20-02-20/tests/QMMM/xTB/regtest (125 of 179) >>> /workspace/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2019-08-23_20-02-20/tests/QS/regtest-p-efield H2O-field-gopt.inp -16.82099420861007 OK ( 9.78 sec) H2O-field-gopt-lsd.inp -16.84348812830073 OK ( 18.14 sec) H2O-field.inp -15.90320150373291 OK ( 2.61 sec) H2O-field-lsd.inp -15.92914916395193 OK ( 4.76 sec) HF-field.inp -24.70767796237115 OK ( 33.46 sec) HF-field-gopt.inp -24.70292863028887 OK ( 89.75 sec) HF-field-debug.inp - OK ( 163.58 sec) HF-dfilter-debug.inp - OK ( 71.15 sec) HF-dfield-gopt.inp -24.70417205608723 OK ( 65.34 sec) HF-dfield.inp -24.70404339826417 OK ( 31.96 sec) HF-dfield-debug.inp - OK ( 115.90 sec) HF-loc-field.inp -24.70412191165747 OK ( 35.62 sec) HF-loc-field-gopt.inp -24.72100063320893 OK ( 105.11 sec) HF-loc-field-debug.inp - OK ( 80.03 sec) <<< /workspace/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2019-08-23_20-02-20/tests/QS/regtest-p-efield (15 of 179) done in 832.00 sec Starting regression tests in /workspace/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2019-08-23_20-02-20/tests/QS/regtest-cdft-4-1 (126 of 179) >>> /workspace/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2019-08-23_20-02-20/tests/QMMM/DFTB/regtest wdim_scc.inp -4.07355023693330 OK ( 0.12 sec) wdim_nonscc.inp -4.10498450145550 OK ( 0.13 sec) wdimmc_scc.inp -4.07060757309578 OK ( 0.16 sec) wdimmc_nonscc.inp -4.10169797261567 OK ( 0.12 sec) epc_1.inp -4.07357205844602 OK ( 0.20 sec) epc_2.inp -4.07355023693330 OK ( 0.09 sec) epc_3.inp -4.10500910796087 OK ( 0.20 sec) epc_4.inp -4.07358020377115 OK ( 0.34 sec) fdeb_1.inp - OK ( 1.49 sec) fdeb_2.inp - OK ( 1.49 sec) fdeb_3.inp - OK ( 0.98 sec) fdeb_4.inp - OK ( 2.29 sec) fdeb_5.inp - OK ( 0.94 sec) fdeb_6.inp - OK ( 2.27 sec) fdeb_7.inp - OK ( 3.74 sec) <<< /workspace/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2019-08-23_20-02-20/tests/QMMM/DFTB/regtest (124 of 179) done in 20.00 sec Starting regression tests in /workspace/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2019-08-23_20-02-20/tests/QMMM/QS/regtest-4 (127 of 179) >>> /workspace/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2019-08-23_20-02-20/tests/QS/regtest-ot-refine-2 h2o_ot_chol_1.inp -17.09532117666934 OK ( 1.13 sec) h2o_ot_chol_diis_1.inp -17.13847256793130 OK ( 1.44 sec) h2o_ot_lwdn_1.inp -17.09607220195587 OK ( 1.14 sec) h2o_ot_lwdn_diis_1.inp -17.13832134599278 OK ( 1.45 sec) o2_ot_chol_1.inp -31.70785812512160 OK ( 1.55 sec) o2_ot_chol_diis_1.inp -31.82229826057908 OK ( 1.98 sec) o2_ot_lwdn_1.inp -31.70373819277019 OK ( 1.53 sec) o2_ot_lwdn_diis_1.inp -31.81621403028391 OK ( 1.97 sec) h2o_ot_precond_2.inp -15.99989407894975 OK ( 0.38 sec) h2o_ot_precond_3.inp -15.99989407894975 OK ( 0.38 sec) h2o_ot_precond_5.inp -15.99918948158303 OK ( 0.43 sec) h2o_ot_precond_6.inp -15.99918948158303 OK ( 0.42 sec) h2o_ot_precond_7.inp -15.97103079410608 OK ( 0.46 sec) h2o_ot_precond_8.inp -15.97103079410608 OK ( 0.45 sec) h2o_ot_precond_10.inp -16.03148125381919 OK ( 0.46 sec) h2o_ot_precond_11.inp -16.03148125381919 OK ( 0.46 sec) no_ot_precond_2.inp -24.42342773825242 OK ( 0.62 sec) no_ot_precond_3.inp -24.42342773825242 OK ( 0.61 sec) no_ot_precond_5.inp -24.52785846603324 OK ( 0.70 sec) no_ot_precond_6.inp -24.52785846603324 OK ( 0.69 sec) no_ot_precond_7.inp -24.50843741738434 OK ( 0.71 sec) no_ot_precond_8.inp -24.50843741738434 OK ( 0.73 sec) no_ot_precond_10.inp -24.51330398784121 OK ( 0.71 sec) no_ot_precond_11.inp -24.51330398784121 OK ( 0.75 sec) <<< /workspace/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2019-08-23_20-02-20/tests/QS/regtest-ot-refine-2 (121 of 179) done in 29.00 sec Starting regression tests in /workspace/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2019-08-23_20-02-20/tests/Fist/regtest-1-1 (128 of 179) >>> /workspace/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2019-08-23_20-02-20/tests/QS/regtest-cdft-4-3 HeH-noconstraint.inp -3.01067446615057 OK ( 7.79 sec) HeH-cdft-newton-fd1.inp -2.432124885735373 OK ( 29.49 sec) HeH-cdft-md-newton-1-1.inp -2.438122049237148 OK ( 16.20 sec) HeH-cdft-md-broyden-5-1.inp -2.438121661478482 OK ( 21.84 sec) HeH-cdft-md-broyden-5-5.inp -2.438121661478482 OK ( 21.63 sec) HeH-mixed-cdft-md-newton-1-1.inp -2.435138966301723 OK ( 21.12 sec) <<< /workspace/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2019-08-23_20-02-20/tests/QS/regtest-cdft-4-3 (102 of 179) done in 121.00 sec Starting regression tests in /workspace/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2019-08-23_20-02-20/tests/QS/regtest-chi-1 (129 of 179) >>> /workspace/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2019-08-23_20-02-20/tests/QMMM/xTB/regtest wdim_scc.inp -5.77017237051012 OK ( 0.25 sec) wdim_nonscc.inp -5.77017237051012 OK ( 0.26 sec) wdimmc_scc.inp -5.76659939309740 OK ( 0.25 sec) wdimmc_nonscc.inp -5.76659939309740 OK ( 0.26 sec) epc_1.inp -5.77019903377017 OK ( 0.31 sec) epc_2.inp -5.77017237051012 OK ( 0.21 sec) epc_3.inp -5.77019903377017 OK ( 0.34 sec) epc_4.inp -5.77021119370205 OK ( 0.47 sec) fdeb_1.inp - OK ( 1.70 sec) fdeb_2.inp - OK ( 1.61 sec) fdeb_3.inp - OK ( 1.09 sec) fdeb_4.inp - OK ( 2.43 sec) fdeb_5.inp - OK ( 1.05 sec) fdeb_6.inp - OK ( 2.35 sec) fdeb_7.inp - OK ( 3.80 sec) <<< /workspace/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2019-08-23_20-02-20/tests/QMMM/xTB/regtest (125 of 179) done in 22.00 sec Starting regression tests in /workspace/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2019-08-23_20-02-20/tests/Fist/regtest-14 (130 of 179) >>> /workspace/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2019-08-23_20-02-20/tests/QS/regtest-nmr-5 h2o-gapw-1.inp 0.458213E+03 OK ( 8.32 sec) h2o-gapw-3.inp 0.688564E+02 OK ( 8.56 sec) h2o-gapw-4.inp 0.427748E+03 OK ( 3.18 sec) o2-gapw-uks-1.inp 0.754427E+03 OK ( 19.73 sec) o2-gapw-uks-3.inp 0.106828E+04 OK ( 19.97 sec) o2-gapw-uks-4.inp 0.766293E+03 OK ( 7.52 sec) <<< /workspace/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2019-08-23_20-02-20/tests/QS/regtest-nmr-5 (114 of 179) done in 70.00 sec >>> /workspace/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2019-08-23_20-02-20/tests/QS/regtest-hirshfeld htest_1.inp -17.14603641576939 OK ( 1.56 sec) htest_2.inp -17.14603641576939 OK ( 1.53 sec) htest_3.inp -17.14603641576939 OK ( 1.69 sec) htest_4.inp -17.14603641576939 OK ( 1.56 sec) htest_5.inp -17.14603641576939 OK ( 1.54 sec) htest_6.inp -17.14603641576939 OK ( 1.90 sec) htest_7.inp -17.13771713040777 OK ( 2.30 sec) htest_8.inp -17.13771713040777 OK ( 2.28 sec) htest_9.inp -17.13771713040777 OK ( 2.68 sec) hlsd_1.inp -16.81101156919301 OK ( 3.11 sec) hlsd_2.inp -16.81101156919301 OK ( 3.75 sec) hlsd_3.inp -16.81101156919301 OK ( 3.10 sec) hlsd_4.inp -16.81101156919301 OK ( 3.26 sec) hlsd_5.inp -16.81101156919301 OK ( 3.57 sec) hlsd_6.inp -16.80070757657567 OK ( 4.66 sec) hlsd_7.inp -16.80070757657567 OK ( 4.66 sec) hlsd_8.inp -16.80070757657567 OK ( 5.20 sec) hlsd_9.inp -16.80070757657567 OK ( 5.08 sec) <<< /workspace/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2019-08-23_20-02-20/tests/QS/regtest-hirshfeld (117 of 179) done in 60.00 sec >>> /workspace/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2019-08-23_20-02-20/tests/Fist/regtest-2 H2O-32_ewald.inp -0.611543935804E+00 OK ( 0.62 sec) H2O-32_PME.inp -0.611544181350E+00 OK ( 1.26 sec) H2O-32_SPME.inp -0.611545021294E+00 OK ( 0.60 sec) H2O-32_SPME_avg2.inp -0.605273198468E+00 OK ( 0.21 sec) H2O-32_SPME_res_1.inp -0.600749554011E+00 OK ( 0.19 sec) H2O-32_SPME_res_2.inp -0.589934803324E+00 OK ( 0.20 sec) H2O-32_SPME_res_3.inp -0.595881653299E+00 OK ( 0.19 sec) H2O-32_SPME_res_4.inp -0.608953026888E+00 OK ( 0.20 sec) H2O-32_NPT.inp -0.614523994245E+00 OK ( 0.65 sec) H2O-32_NPT_res_1.inp -0.597314905695E+00 OK ( 0.21 sec) H2O-32_NPT_res_2.inp -0.588376552563E+00 OK ( 0.57 sec) H2O-32_NPT_res_3.inp -0.601709162862E+00 OK ( 0.23 sec) H2O-32_NPT_res_4.inp -0.617383381810E+00 OK ( 0.22 sec) H2O-32_NPT_res_5.inp -0.614523994245E+00 OK ( 0.61 sec) water_IPBV.inp -0.774426618559E+01 OK ( 1.62 sec) water_IPBV_flex.inp -0.642809999235E+01 OK ( 1.26 sec) sod.inp 0.119421504330E+02 OK ( 0.27 sec) sod2.inp 0.119421504330E+02 OK ( 0.26 sec) H2O-32_SPME_fixed.inp -0.624623885392E+00 OK ( 1.95 sec) H2O-32_SPME_fixed_mol.inp -0.629346529701E+00 OK ( 1.91 sec) nacl_wat.inp -0.911029622425E+01 OK ( 6.20 sec) H2O-ST_debug.inp 0.0000019818 OK ( 15.69 sec) H2O-32_SPME_fixed_clv.inp -0.802202744326E-04 OK ( 0.74 sec) H2O-32_SPME_fixed_cross_clv.inp -0.452324222648E-02 OK ( 0.75 sec) H2O_cs_intra_debug.inp 0.00000000 OK ( 19.08 sec) H2O_cs_intra_debug.inp 0.00000157 OK ( 18.70 sec) H2O_cs_intra_geo_opt.inp -0.917699614533378 OK ( 3.01 sec) <<< /workspace/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2019-08-23_20-02-20/tests/Fist/regtest-2 (112 of 179) done in 86.00 sec Starting regression tests in /workspace/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2019-08-23_20-02-20/tests/QS/regtest-cdft-1 (133 of 179) Starting regression tests in /workspace/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2019-08-23_20-02-20/tests/Fist/regtest-10 (131 of 179) Starting regression tests in /workspace/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2019-08-23_20-02-20/tests/QS/regtest-ot-refine (132 of 179) >>> /workspace/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2019-08-23_20-02-20/tests/QS/regtest-cdft-4-2 HeH-noconstraint.inp -3.01067446615057 OK ( 7.71 sec) HeH-cdft-newton-fd1backward.inp -2.80099141248641 OK ( 7.24 sec) HeH-cdft-newton-fd2.inp -2.71320137770733 OK ( 9.16 sec) HeH-cdft-newton-fd1central.inp -2.76357606843340 OK ( 9.14 sec) HeH-cdft-newton-ls-fd2backward.inp -2.44852580068878 OK ( 26.90 sec) HeH-cdft-newton-fd1backward-restjacobian.inp -2.80098856516497 OK ( 5.33 sec) HeH-cdft-newton-contls-fd2backward.inp -2.43211811925025 OK ( 33.26 sec) <<< /workspace/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2019-08-23_20-02-20/tests/QS/regtest-cdft-4-2 (110 of 179) done in 102.00 sec >>> /workspace/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2019-08-23_20-02-20/tests/Fist/regtest-1-1 Si_1000.inp -0.170183162315E+03 OK ( 0.29 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 ( 0.08 sec) pot_ub.inp 0.295925973407E-02 OK ( 0.10 sec) pot_tor.inp 0.118778830725E-01 OK ( 0.09 sec) pot_onfo.inp -0.135101556757E-04 OK ( 0.09 sec) pot_onfo_elec.inp -0.135101556757E-04 OK ( 0.10 sec) gmax.inp -0.108299222629E+01 OK ( 0.20 sec) argon_wildcard.inp -0.209634929499E+00 OK ( 0.15 sec) argon_muc.inp -0.417066334171E+00 OK ( 1.40 sec) argon_muc-r.inp -0.419092358902E+00 OK ( 1.38 sec) argon.inp -0.211229963864E+00 OK ( 1.12 sec) argon_npt.inp -0.205974024480E+00 OK ( 1.10 sec) water_1.inp 0.374760458659E-02 OK ( 2.04 sec) water_1_res_1.inp 0.280676726224E-02 OK ( 0.25 sec) water_1_res_2.inp 0.906352439916E-02 OK ( 0.23 sec) water_1_res_3.inp 0.801094550498E-02 OK ( 0.25 sec) water_2.inp 0.268336530288E-02 OK ( 2.04 sec) water_2_rescaleF.inp 0.938701018854E+00 OK ( 1.99 sec) <<< /workspace/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2019-08-23_20-02-20/tests/Fist/regtest-1-1 (128 of 179) done in 20.00 sec Starting regression tests in /workspace/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2019-08-23_20-02-20/tests/QMMM/SE/regtest_2 (134 of 179) Starting regression tests in /workspace/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2019-08-23_20-02-20/tests/QS/regtest-gapw-2 (135 of 179) >>> /workspace/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2019-08-23_20-02-20/tests/NEB/regtest-4 NEB-MIXED.inp -25.75721892260920 OK ( 6.79 sec) 2gly_IT-NEB-CV.inp -1.78745287538668 OK ( 9.45 sec) 2gly_IT-NEB-CV-res.inp -1.79824935556635 OK ( 4.14 sec) UO2-2x2x2-CI-NEB-core-shell.inp -462.84379294880057 OK ( 19.05 sec) UO2-2x2x2-CI-NEB-core-shell-res.inp -462.84463471659296 OK ( 17.06 sec) <<< /workspace/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2019-08-23_20-02-20/tests/NEB/regtest-4 (119 of 179) done in 59.00 sec >>> /workspace/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2019-08-23_20-02-20/tests/QS/regtest-ps-implicit-2-3 H2O_mixed_periodic_cuboidal.inp -17.23631232134793 OK ( 179.33 sec) H2O_mixed_periodic_cylindrical.inp -17.32193400041286 OK ( 74.56 sec) <<< /workspace/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2019-08-23_20-02-20/tests/QS/regtest-ps-implicit-2-3 (82 of 179) done in 256.00 sec Starting regression tests in /workspace/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2019-08-23_20-02-20/tests/QS/regtest-md-lgvregion (137 of 179) >>> /workspace/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2019-08-23_20-02-20/tests/Fist/regtest-14 argon-nve.inp -0.174623742212E+00 OK ( 1.06 sec) argon-nose.inp -0.169562375558E+00 OK ( 1.68 sec) argon-csvr.inp -0.170032262039E+00 OK ( 1.26 sec) argon-gle.inp -0.178882251343E+00 OK ( 1.39 sec) argon-gle_r.inp -0.170320310332E+00 OK ( 1.36 sec) water_mm3.inp 0.003534941656640 OK ( 0.01 sec) lamol.inp 0.734695738723E+00 OK ( 7.33 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 ( 0.04 sec) 11_exvdw_12_exei.inp 1.750198649929873 OK ( 0.05 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 ( 0.05 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-2019-08-23_20-02-20/tests/Fist/regtest-14 (130 of 179) done in 22.00 sec Starting regression tests in /workspace/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2019-08-23_20-02-20/tests/QMMM/QS/regtest-2-erf (136 of 179) Starting regression tests in /workspace/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2019-08-23_20-02-20/tests/QMMM/QS/regtest-2-swave (138 of 179) >>> /workspace/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2019-08-23_20-02-20/tests/QS/regtest-bs cu2cl6_m1_std.inp -183.77482833357010 OK ( 67.19 sec) cu2cl6_m3_std.inp -169.43148291813577 OK ( 66.00 sec) cu2cl6_m1_clp6cud9.inp -183.98920658853945 OK ( 66.50 sec) cu2cl6_m3_clp6cud9.inp -183.76051966167790 OK ( 65.60 sec) o2.inp -31.67129696553256 OK ( 66.96 sec) <<< /workspace/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2019-08-23_20-02-20/tests/QS/regtest-bs (72 of 179) done in 335.00 sec Starting regression tests in /workspace/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2019-08-23_20-02-20/tests/Fist/regtest-8 (139 of 179) >>> /workspace/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2019-08-23_20-02-20/tests/QS/regtest-gpw-8 bug_ai_moments.inp 0.28412117 OK ( 1.65 sec) si8_broy_stm.inp -30.92831595105473 OK ( 32.61 sec) si8_broy_wc.inp 1902.3462258040 OK ( 24.29 sec) si8_broy_wc_crazy.inp 149.4749285604 OK ( 23.10 sec) si8_broy_wc_crazy_ene.inp 154.1072048901 OK ( 22.70 sec) si8_broy_dav_t300.inp -30.97124289402955 OK ( 37.80 sec) si8_broy_dav_t300_r.inp -31.06536104799916 OK ( 57.53 sec) si8_broy_dav_t5000_r.inp -31.15851464305402 OK ( 37.79 sec) si8_broy_dav_t300_lsd.inp -30.97300207092892 OK ( 74.80 sec) si8_broy_std_md.inp -31.06548770704129 OK ( 91.42 sec) si8_broy_dav_md.inp -31.07283550679271 OK ( 89.92 sec) si8_broy_davsparse_md.inp -31.06607603272774 OK ( 84.05 sec) si8_broy_ch.inp -30.95911274380944 OK ( 77.24 sec) mao_1.inp -34.30168601782103 OK ( 53.08 sec) mao_2.inp -34.30168601782103 OK ( 52.10 sec) mao_3.inp -34.30168601782103 OK ( 52.28 sec) mao_4.inp -16.76483187199727 OK ( 52.45 sec) mao_5.inp -17.15424637319676 OK ( 14.84 sec) <<< /workspace/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2019-08-23_20-02-20/tests/QS/regtest-gpw-8 (17 of 179) done in 886.00 sec Starting regression tests in /workspace/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2019-08-23_20-02-20/tests/QS/regtest-cdft-2 (140 of 179) >>> /workspace/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2019-08-23_20-02-20/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 ( 0.19 sec) ar3_angvel_zero_002.inp -0.187969911467E-03 OK ( 0.16 sec) water_2_angvel_zero_000.inp 0.419276310080E-02 OK ( 0.19 sec) water_2_angvel_zero_001.inp 0.434526284501E-02 OK ( 0.22 sec) water_2_angvel_zero_002.inp 0.654998307196E-03 OK ( 0.20 sec) nh3-meta-0.inp 0.110355972496E+00 OK ( 1.61 sec) nh3-meta-1.inp 0.239548069118E-01 OK ( 1.66 sec) nh3-meta-2.inp 0.646119453300E-02 OK ( 1.62 sec) nh3-meta-3.inp 0.256487807803E-02 OK ( 1.62 sec) nh3-meta-4.inp 0.152944525815E-01 OK ( 3.01 sec) c60_pl_pl_angl1_restr.inp -0.148068455776E+02 OK ( 2.10 sec) c60_pl_pl_angl2_restr.inp -0.147676373113E+02 OK ( 2.13 sec) c60_meta_lagr.inp -0.146982914564E+02 OK ( 0.43 sec) 2gly_mtd_rp_dp_rmsd.inp -0.286918916536E+00 OK ( 2.21 sec) 2gly_mtd_rprmsd.inp -0.283975150003E+00 OK ( 2.18 sec) 2gly_mtd_dprmsd.inp -0.287254064957E+00 OK ( 2.17 sec) <<< /workspace/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2019-08-23_20-02-20/tests/Fist/regtest-10 (131 of 179) done in 27.00 sec Starting regression tests in /workspace/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2019-08-23_20-02-20/tests/QS/regtest-almo-eda (141 of 179) >>> /workspace/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2019-08-23_20-02-20/tests/QMMM/SE/regtest_2 nh3_g4x6_excl_mm.inp -0.913069017786E+01 OK ( 1.15 sec) nh3_g4x6_excl_qm.inp -0.913127863162E+01 OK ( 1.31 sec) water_colv_excl_mm.inp -0.128071776255E+02 OK ( 1.25 sec) water_colv_excl_qm.inp -0.128078086386E+02 OK ( 1.15 sec) water_fixd_excl_mm.inp -0.128094856912E+02 OK ( 0.95 sec) water_fixd_excl_qm.inp -0.128087667071E+02 OK ( 1.20 sec) water_g3x3_excl_mm.inp -0.128057061878E+02 OK ( 1.05 sec) water_g3x3_excl_qm.inp -0.128090813557E+02 OK ( 1.16 sec) Si_tersoff_qmmm.inp -3418.06809308950733 OK ( 12.21 sec) <<< /workspace/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2019-08-23_20-02-20/tests/QMMM/SE/regtest_2 (134 of 179) done in 26.00 sec Starting regression tests in /workspace/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2019-08-23_20-02-20/tests/Fist/regtest-gauss (142 of 179) >>> /workspace/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2019-08-23_20-02-20/tests/QS/regtest-gpw-7 si8_pmix_otdiag.inp -30.94979216396058 OK ( 36.26 sec) si8_broy_kry.inp -31.06534449835445 OK ( 55.47 sec) si8_broy_kry_r.inp -31.06537126804485 OK ( 107.51 sec) H2O-meta-mindisp.inp -0.171442928644E+02 OK ( 20.97 sec) H2O-meta-mindisp2.inp -0.171500041399E+02 OK ( 23.03 sec) si8_broy_lsd.inp -31.14863007675815 OK ( 72.59 sec) md-01.inp -0.116386167908E+01 OK ( 28.13 sec) <<< /workspace/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2019-08-23_20-02-20/tests/QS/regtest-gpw-7 (75 of 179) done in 347.00 sec Starting regression tests in /workspace/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2019-08-23_20-02-20/tests/SE/regtest-3-3 (143 of 179) >>> /workspace/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2019-08-23_20-02-20/tests/QMMM/QS/regtest-2-erf H2O-qmmm-gauss-14-geep-2.inp -12.90417644796692 OK ( 0.94 sec) H2O-qmmm-gauss-14-geep-3.inp -12.90712061196071 OK ( 0.93 sec) H2O-qmmm-gauss-14-geep-4.inp -12.90733560862246 OK ( 0.95 sec) H2O-qmmm-gauss-14-geep-5.inp -12.92642686633923 OK ( 0.92 sec) H2O-qmmm-gauss-14-geep-6.inp -12.92230602230405 OK ( 0.95 sec) H2O-qmmm-gauss-14-geep-7.inp -12.91849696653665 OK ( 0.96 sec) H2O-qmmm-gauss-14-geep-8.inp -12.91621682584685 OK ( 0.95 sec) H2O-qmmm-gauss-14-geep-9.inp -12.91437166178599 OK ( 1.04 sec) H2O-qmmm-gauss-14-geep-10.inp -12.91328069126081 OK ( 0.96 sec) H2O-qmmm-gauss-14-geep-11.inp -12.91297474165067 OK ( 0.99 sec) H2O-qmmm-gauss-14-geep-12.inp -12.91332340555361 OK ( 1.01 sec) H2O-qmmm-gauss-14-geep-13.inp -12.91325023093564 OK ( 1.02 sec) H2O-qmmm-gauss-14-geep-14.inp -12.91299456139047 OK ( 1.03 sec) H2O-qmmm-gauss-14-geep-15.inp -12.91325018773840 OK ( 1.05 sec) H2O-qmmm-gauss-14-geep-16.inp -12.91325925146546 OK ( 1.00 sec) H2O-qmmm-gauss-14-geep-17.inp -12.91336718382166 OK ( 1.01 sec) H2O-qmmm-gauss-14-geep-18.inp -12.91336753631510 OK ( 1.00 sec) <<< /workspace/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2019-08-23_20-02-20/tests/QMMM/QS/regtest-2-erf (136 of 179) done in 23.00 sec >>> /workspace/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2019-08-23_20-02-20/tests/QMMM/QS/regtest-2-swave H2O-qmmm-gauss-14-geep-2.inp -12.90734521130708 OK ( 1.00 sec) H2O-qmmm-gauss-14-geep-3.inp -12.91283408329912 OK ( 0.95 sec) H2O-qmmm-gauss-14-geep-4.inp -12.91058208430419 OK ( 0.95 sec) H2O-qmmm-gauss-14-geep-5.inp -12.94682754743678 OK ( 0.94 sec) H2O-qmmm-gauss-14-geep-6.inp -12.92452860733719 OK ( 1.03 sec) H2O-qmmm-gauss-14-geep-7.inp -12.92123918724425 OK ( 0.94 sec) H2O-qmmm-gauss-14-geep-8.inp -12.91960951301941 OK ( 0.94 sec) H2O-qmmm-gauss-14-geep-9.inp -12.91867786991167 OK ( 0.97 sec) H2O-qmmm-gauss-14-geep-10.inp -12.91834967974590 OK ( 0.97 sec) H2O-qmmm-gauss-14-geep-11.inp -12.91820135888606 OK ( 0.95 sec) H2O-qmmm-gauss-14-geep-12.inp -12.91847144760650 OK ( 1.01 sec) H2O-qmmm-gauss-14-geep-13.inp -12.91841635717048 OK ( 1.00 sec) H2O-qmmm-gauss-14-geep-14.inp -12.91812153532482 OK ( 1.01 sec) H2O-qmmm-gauss-14-geep-15.inp -12.91839103491836 OK ( 1.01 sec) H2O-qmmm-gauss-14-geep-16.inp -12.91855954617378 OK ( 0.98 sec) H2O-qmmm-gauss-14-geep-17.inp -12.91861259602525 OK ( 1.03 sec) H2O-qmmm-gauss-14-geep-18.inp -12.91839462799581 OK ( 1.04 sec) <<< /workspace/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2019-08-23_20-02-20/tests/QMMM/QS/regtest-2-swave (138 of 179) done in 23.00 sec Starting regression tests in /workspace/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2019-08-23_20-02-20/tests/QS/regtest-ot-1-vib (145 of 179) Starting regression tests in /workspace/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2019-08-23_20-02-20/tests/QS/regtest-epr-2 (144 of 179) >>> /workspace/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2019-08-23_20-02-20/tests/QS/regtest-lrigpw H2He_tz2p_lri.inp -3.85505731283982 OK ( 40.17 sec) H2_tz2p_lri_diag.inp -1.05776908391275 OK ( 12.13 sec) H2_tz2p_lri_ot.inp -1.10263848158046 OK ( 11.83 sec) O2_opt_lribas.inp 0.0001055025 OK ( 15.09 sec) O2_opt_lribas_contract.inp 0.0107132670 OK ( 14.94 sec) O2_debug_ints.inp - OK ( 13.73 sec) H2O_lri_stress.inp -17.14960221353864 OK ( 8.62 sec) H2O_lri_inv_autoselect.inp -17.14529622380412 OK ( 4.18 sec) H2O_lri_shg.inp -10.25090613732854 OK ( 6.59 sec) H2O_lri_molopt.inp -17.16068967728144 OK ( 49.14 sec) H2O_lri_ppl.inp 0.00096169 OK ( 48.45 sec) <<< /workspace/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2019-08-23_20-02-20/tests/QS/regtest-lrigpw (91 of 179) done in 229.00 sec Starting regression tests in /workspace/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2019-08-23_20-02-20/tests/QS/regtest-all-electron (146 of 179) >>> /workspace/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2019-08-23_20-02-20/tests/QS/regtest-chi-1 H2O-chi-gpw-1.inp 0.212696E+03 OK ( 8.92 sec) H2O-chi-gpw-2.inp 0.212696E+03 OK ( 8.96 sec) O2-uks-chi-gpw-1.inp 0.102375E+03 OK ( 14.91 sec) O2-uks-chi-gpw-2.inp 0.102375E+03 OK ( 14.99 sec) <<< /workspace/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2019-08-23_20-02-20/tests/QS/regtest-chi-1 (129 of 179) done in 49.00 sec Starting regression tests in /workspace/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2019-08-23_20-02-20/tests/FARMING/regtest-1 (147 of 179) >>> /workspace/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2019-08-23_20-02-20/tests/QMMM/QS/regtest-4 crys_per_qmmm.inp -0.08375440731388 OK ( 8.22 sec) crys_per_qmmm_anal.inp -0.03306937241389 OK ( 7.76 sec) crys_per_qmmm_spln.inp -0.03306936676686 OK ( 8.00 sec) crys_per_qmmm_none.inp -0.08375440731412 OK ( 5.16 sec) acn-qmmm-re.inp -14.78512402428158 OK ( 3.18 sec) acn-conn-1.inp -291.98859624036669 OK ( 10.04 sec) wat_nacl.inp -16.691503876219240 OK ( 11.58 sec) <<< /workspace/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2019-08-23_20-02-20/tests/QMMM/QS/regtest-4 (127 of 179) done in 57.00 sec Starting regression tests in /workspace/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2019-08-23_20-02-20/tests/FE/regtest-1 (148 of 179) >>> /workspace/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2019-08-23_20-02-20/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-2019-08-23_20-02-20/tests/Fist/regtest-gauss (142 of 179) done in 8.00 sec Starting regression tests in /workspace/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2019-08-23_20-02-20/tests/Fist/regtest-9 (149 of 179) >>> /workspace/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2019-08-23_20-02-20/tests/QS/regtest-cdft-4-1 HeH-noconstraint.inp -3.01067446615057 OK ( 7.59 sec) HeH-cdft-secant.inp -2.43380161366972 OK ( 11.26 sec) HeH-cdft-broyden-bt1.inp -2.43247404298146 OK ( 19.36 sec) HeH-cdft-broyden-bt2.inp -2.43226496743086 OK ( 19.43 sec) HeH-cdft-broyden-bt1explicit.inp -2.43270787471065 OK ( 13.56 sec) <<< /workspace/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2019-08-23_20-02-20/tests/QS/regtest-cdft-4-1 (126 of 179) done in 74.00 sec Starting regression tests in /workspace/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2019-08-23_20-02-20/tests/QS/regtest-ot-refine-3 (150 of 179) >>> /workspace/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2019-08-23_20-02-20/tests/Fist/regtest-8 G87.inp -0.145433971013E+01 OK ( 6.40 sec) G87_2.inp -0.145433971013E+01 OK ( 6.54 sec) G96.inp -0.136974966200E+01 OK ( 6.63 sec) G96_ei_scale.inp -0.145768067252E+01 OK ( 6.53 sec) water.inp -0.217671791224E-04 OK ( 3.00 sec) water_vel.inp 0.326955141886E-03 OK ( 2.90 sec) water_2.inp 0.210987116850E-02 OK ( 3.02 sec) <<< /workspace/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2019-08-23_20-02-20/tests/Fist/regtest-8 (139 of 179) done in 38.00 sec >>> /workspace/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2019-08-23_20-02-20/tests/FARMING/regtest-1 farming-1.inp - OK ( 1.45 sec) farming-2.inp - OK ( 1.50 sec) farming-3.inp - OK ( 1.47 sec) farming-4.inp - OK ( 1.47 sec) farming-5.inp - OK ( 1.62 sec) farming-6.inp - OK ( 1.31 sec) farming-7.inp - OK ( 1.52 sec) farming-8.inp - OK ( 1.50 sec) farming-9.inp - OK ( 0.33 sec) <<< /workspace/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2019-08-23_20-02-20/tests/FARMING/regtest-1 (147 of 179) done in 15.00 sec Starting regression tests in /workspace/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2019-08-23_20-02-20/tests/QS/regtest-rtp-1 (152 of 179) >>> /workspace/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2019-08-23_20-02-20/tests/Fist/regtest-9 H2O-32_NVT_CSVR_globF.inp -0.594494369558E+00 OK ( 0.95 sec) H2O-32_NVT_CSVR_glob.inp -0.606158760439E+00 OK ( 0.60 sec) H2O-32_NVT_CSVR_globR.inp -0.594494370364E+00 OK ( 0.52 sec) H2O-32_NVT_CSVR_massF.inp -0.403115665698E+00 OK ( 1.04 sec) H2O-32_NVT_CSVR_mass.inp -0.441280362084E+00 OK ( 0.69 sec) H2O-32_NVT_CSVR_massR.inp -0.403115665698E+00 OK ( 0.56 sec) H2O-32_NVT_CSVR_molF.inp -0.606477300601E+00 OK ( 0.98 sec) H2O-32_NVT_CSVR_mol.inp -0.608903932690E+00 OK ( 0.59 sec) H2O-32_NVT_CSVR_molR.inp -0.606477301121E+00 OK ( 0.53 sec) H2O-32_NPT_CVSR.inp -0.599486060226E+00 OK ( 0.65 sec) H2O-32_NPT_CVSR_R.inp -0.603458129778E+00 OK ( 0.63 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 ( 0.58 sec) <<< /workspace/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2019-08-23_20-02-20/tests/Fist/regtest-9 (149 of 179) done in 14.00 sec Starting regression tests in /workspace/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2019-08-23_20-02-20/tests/Fist/regtest-13 (153 of 179) Starting regression tests in /workspace/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2019-08-23_20-02-20/tests/Fist/regtest-11 (151 of 179) >>> /workspace/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2019-08-23_20-02-20/tests/QS/regtest-gpw-2-1 H2-vib.inp 3855.524137 OK ( 35.46 sec) H2-vib_tc.inp -5.75148845 OK ( 35.69 sec) H2O-2.inp -17.14619644954590 OK ( 3.77 sec) H2O-3.inp -17.14553123459409 OK ( 3.94 sec) H2O-4.inp -17.14677584574921 OK ( 4.07 sec) ZrO.inp -62.20520122489677 OK ( 2.13 sec) Ar-12.inp -21.04251999575906 OK ( 4.72 sec) Ar-13.inp -21.12624107439709 OK ( 4.22 sec) <<< /workspace/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2019-08-23_20-02-20/tests/QS/regtest-gpw-2-1 (122 of 179) done in 97.00 sec >>> /workspace/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2019-08-23_20-02-20/tests/SE/regtest-3-3 wfn_ex1.inp -636.12635377880838 OK ( 2.58 sec) wfn_ex2.inp -636.12635360967897 OK ( 2.42 sec) wfn_ex3.inp -636.12635356503961 OK ( 2.80 sec) wfn_ex4.inp -636.12635359100921 OK ( 3.04 sec) H2O-4.inp -636.04298707893281 OK ( 4.17 sec) LiH.inp 1.045281E+01 OK ( 3.23 sec) <<< /workspace/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2019-08-23_20-02-20/tests/SE/regtest-3-3 (143 of 179) done in 21.00 sec Starting regression tests in /workspace/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2019-08-23_20-02-20/tests/QS/regtest-nmr-3 (154 of 179) Starting regression tests in /workspace/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2019-08-23_20-02-20/tests/NEB/regtest-2 (155 of 179) >>> /workspace/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2019-08-23_20-02-20/tests/QMMM/QS/regtest-image Cu-H2-qmmm-image-1.inp -1.11673069976103 OK ( 22.28 sec) Cu-H2-qmmm-image-1-gpw.inp -1.11673069976103 OK ( 23.27 sec) Cu-H2-qmmm-image-2.inp -1.15440438006408 OK ( 21.81 sec) Cu-H2-qmmm-image-3.inp -1.11673069976121 OK ( 36.52 sec) Cu-H2-qmmm-image-4.inp -1.11520145054303 OK ( 7.49 sec) <<< /workspace/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2019-08-23_20-02-20/tests/QMMM/QS/regtest-image (118 of 179) done in 114.00 sec Starting regression tests in /workspace/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2019-08-23_20-02-20/tests/QS/regtest-cdft-3-1 (156 of 179) >>> /workspace/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2019-08-23_20-02-20/tests/QS/regtest-ot-refine h2o_ot_refine_1.inp -17.15555830622524 OK ( 3.42 sec) h2o_ot_refine_2.inp -17.09533893326593 OK ( 3.59 sec) h2o_ot_refine_diis_1.inp -17.16034285285234 OK ( 4.22 sec) h2o_ot_refine_diis_2.inp -17.13286784413786 OK ( 4.41 sec) o2_ot_refine_1.inp -31.50322326962441 OK ( 6.23 sec) o2_ot_refine_2.inp -31.29867256671144 OK ( 6.12 sec) o2_ot_refine_diis_1.inp -31.68975974949590 OK ( 7.35 sec) o2_ot_refine_diis_2.inp -31.26277230138733 OK ( 7.36 sec) ethylene_l1_loc.inp 0.4063601640E+02 OK ( 7.65 sec) o2_ot_refine_roks.inp -31.23722653728601 OK ( 6.09 sec) <<< /workspace/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2019-08-23_20-02-20/tests/QS/regtest-ot-refine (132 of 179) done in 61.00 sec Starting regression tests in /workspace/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2019-08-23_20-02-20/tests/QS/regtest-mom-1 (157 of 179) >>> /workspace/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2019-08-23_20-02-20/tests/QS/regtest-cdft-2 HeH-noconstraint.inp -3.01067446615058 OK ( 7.97 sec) He+-noconstraint.inp -2.05007934458371 OK ( 1.07 sec) H-noconstraint.inp -0.45734465780295 OK ( 1.24 sec) HeH-cdft-1.inp 1.200733561962 OK ( 1.16 sec) HeH-cdft-2.inp 1.599542796625 OK ( 1.26 sec) HeH-cdft-3.inp 1.415849431284 OK ( 1.26 sec) HeH-cdft-4.inp 1.707100731286 OK ( 1.30 sec) HeH-cdft-9.inp 0.000000000000 OK ( 1.40 sec) HeH-cdft-5.inp 0.1451730892955 OK ( 3.76 sec) HeH-cdft-6.inp 0.1451730892955 OK ( 3.69 sec) HeH-cdft-7.inp 0.1451730892955 OK ( 3.54 sec) HeH-cdft-8.inp 1.415849431284 OK ( 1.25 sec) HeH-cdft-10.inp 0.000000000000 OK ( 1.43 sec) <<< /workspace/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2019-08-23_20-02-20/tests/QS/regtest-cdft-2 (140 of 179) done in 36.00 sec >>> /workspace/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2019-08-23_20-02-20/tests/QS/regtest-cdft-1 water-noconstraint.inp -17.09249024668711 OK ( 10.41 sec) water-cdft-1.inp 7.980507208154 OK ( 1.59 sec) water-cdft-2.inp 7.980507208154 OK ( 1.58 sec) water-cdft-3.inp 7.980507208154 OK ( 1.56 sec) water-cdft-4.inp 7.980507208154 OK ( 1.58 sec) water-cdft-5.inp 7.980507208154 OK ( 1.63 sec) water-cdft-6.inp 7.980507208154 OK ( 1.63 sec) water-cdft-9.inp 9.993315307080 OK ( 35.44 sec) water-cdft-7.inp 7.895327942825 OK ( 1.48 sec) water-cdft-8.inp 7.980463707323 OK ( 1.60 sec) <<< /workspace/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2019-08-23_20-02-20/tests/QS/regtest-cdft-1 (133 of 179) done in 63.00 sec Starting regression tests in /workspace/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2019-08-23_20-02-20/tests/QS/regtest-kind (159 of 179) Starting regression tests in /workspace/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2019-08-23_20-02-20/tests/NEB/regtest-1 (158 of 179) >>> /workspace/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2019-08-23_20-02-20/tests/QS/regtest-dft-vdw-corr-1 ch4-ch4-gpw-vdw.inp -16.132333052093855 OK ( 17.29 sec) dftd2_t1.inp -0.00291071418172 OK ( 1.25 sec) dftd2_t2.inp -0.00000858060151 OK ( 0.08 sec) dftd2_t3.inp -0.00013165830869 OK ( 0.09 sec) dftd2_t4.inp -0.02785607360072 OK ( 11.54 sec) dftd3_t1.inp -0.00147685198763 OK ( 1.31 sec) dftd3_t2.inp -0.00006284604445 OK ( 0.20 sec) dftd3_t3.inp -0.00021588485204 OK ( 1.19 sec) dftd3src1.inp -0.02610167828267 OK ( 20.76 sec) dftd3src2.inp -0.01190472609911 OK ( 48.72 sec) <<< /workspace/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2019-08-23_20-02-20/tests/QS/regtest-dft-vdw-corr-1 (123 of 179) done in 107.00 sec Starting regression tests in /workspace/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2019-08-23_20-02-20/tests/QS/regtest-pao-3 (160 of 179) >>> /workspace/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2019-08-23_20-02-20/tests/QS/regtest-md-lgvregion langevin_regions-1.inp -34.28350376127467 OK ( 6.77 sec) langevin_regions-2.inp -34.29677997265436 OK ( 6.94 sec) langevin_regions-3.inp -34.28350376127467 OK ( 7.00 sec) langevin_regions-4.inp -34.28727275621164 OK ( 7.20 sec) langevin_regions-5.inp -34.36743837328397 OK ( 7.89 sec) langevin_regions-6.inp -34.36335765695711 OK ( 7.98 sec) langevin_regions-7.inp -34.37404052082773 OK ( 7.73 sec) <<< /workspace/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2019-08-23_20-02-20/tests/QS/regtest-md-lgvregion (137 of 179) done in 54.00 sec Starting regression tests in /workspace/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2019-08-23_20-02-20/tests/optimize_input/regtest-1 (161 of 179) >>> /workspace/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2019-08-23_20-02-20/tests/Fist/regtest-11 H2O-32_NVT_CSVR_gen1.inp -0.609208076083E+00 OK ( 0.52 sec) H2O-32_NVT_CSVR_gen2.inp -0.532133592588E+00 OK ( 0.50 sec) H2O-32_NVT_CSVR_gen3.inp -0.500113893497E+00 OK ( 0.58 sec) H2O-32_NVT_NOSE_gen_noCNS0.inp -0.492823650978E+00 OK ( 0.54 sec) H2O-32_NVT_CSVR_gen_noCNS1.inp -0.509272888286E+00 OK ( 0.58 sec) H2O-32_NVT_CSVR_gen_noCNS1_R.inp -0.458244617541E+00 OK ( 0.50 sec) H2O-32_NVT_CSVR_gen_noCNS2.inp -0.505086327342E+00 OK ( 0.54 sec) H2O-32_NVT_CSVR_gen_noCNS2_R.inp -0.448996689945E+00 OK ( 0.52 sec) H2O-32_NVT_NOSE_gen_noCNS1.inp -0.495791635301E+00 OK ( 0.54 sec) H2O-32_NVT_NOSE_gen_noCNS1_R.inp -0.494111874054E+00 OK ( 0.50 sec) H2O-32_NVT_NOSE_gen_noCNS2.inp -0.484511068410E+00 OK ( 0.55 sec) H2O-32_NVT_NOSE_gen_noCNS2_R.inp -0.470407397710E+00 OK ( 0.54 sec) H2O-32_NVT_CSVR_gen_noCNS3.inp -0.505086327342E+00 OK ( 0.48 sec) <<< /workspace/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2019-08-23_20-02-20/tests/Fist/regtest-11 (151 of 179) done in 12.00 sec >>> /workspace/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2019-08-23_20-02-20/tests/QS/regtest-gpw-6-4 c8_kerker_gapw.inp -42.05131513664220 OK ( 15.61 sec) c8_broy.inp -43.77621008751389 OK ( 16.85 sec) c8_broy_gop.inp -44.22132785405601 OK ( 31.84 sec) c8_broy_gapw.inp -41.31719460954866 OK ( 30.97 sec) c8_broy_gapw_gop.inp -41.82739236902606 OK ( 58.69 sec) Ne_nlcc_md.inp -70.15254024270199 OK ( 30.59 sec) c8_broy_elpa.inp -43.77621008751389 OK ( 17.07 sec) Ne_GAPW_nlcc_md.inp -70.17028025545555 OK ( 31.88 sec) <<< /workspace/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2019-08-23_20-02-20/tests/QS/regtest-gpw-6-4 (94 of 179) done in 237.00 sec Starting regression tests in /workspace/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2019-08-23_20-02-20/tests/QS/regtest-spin-spin-1 (162 of 179) Starting regression tests in /workspace/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2019-08-23_20-02-20/tests/QS/regtest-properties/resp (163 of 179) >>> /workspace/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2019-08-23_20-02-20/tests/optimize_input/regtest-1 argon-ref.inp - OK ( 0.11 sec) driver.inp 0.1072347063760515E+03 OK ( 0.37 sec) driver-restart.inp 0.1076965059321589E+03 OK ( 0.68 sec) driver-stride.inp 0.1072343388958499E+03 OK ( 0.24 sec) <<< /workspace/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2019-08-23_20-02-20/tests/optimize_input/regtest-1 (161 of 179) done in 3.00 sec Starting regression tests in /workspace/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2019-08-23_20-02-20/tests/QS/regtest-nmr-2 (164 of 179) >>> /workspace/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2019-08-23_20-02-20/tests/QS/regtest-ot-refine-3 h2o_ot_lwdn_on_the_fly_l1.inp -17.13045715681654 OK ( 2.06 sec) h2o_ot_poly_on_the_fly_l1.inp -17.13045715681654 OK ( 2.10 sec) o2_ot_lwdn_on_the_fly_l1.inp -31.70815200231913 OK ( 2.91 sec) o2_ot_poly_on_the_fly_l1.inp -31.70815200231913 OK ( 3.05 sec) h2o_ot_refine_3.inp -17.08884672062652 OK ( 1.23 sec) h2o_ot_refine_4.inp -17.11857283462034 OK ( 1.22 sec) o2_ot_refine_3.inp -31.60858514412412 OK ( 1.72 sec) o2_ot_refine_4.inp -31.58768162894824 OK ( 1.66 sec) h2o_ot_precond_1.inp -16.05766867320427 OK ( 0.51 sec) h2o_ot_precond_2.inp -16.06790080245653 OK ( 0.42 sec) h2o_ot_precond_3.inp -16.02559849773784 OK ( 0.51 sec) h2o_ot_precond_4.inp -15.85782186381700 OK ( 0.42 sec) <<< /workspace/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2019-08-23_20-02-20/tests/QS/regtest-ot-refine-3 (150 of 179) done in 22.00 sec Starting regression tests in /workspace/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2019-08-23_20-02-20/tests/SE/regtest-3-1 (165 of 179) >>> /workspace/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2019-08-23_20-02-20/tests/QS/regtest-meta H2O-IP-meta.inp -0.171588390000E+02 OK ( 92.62 sec) acid_water_meta.inp -79.84585655592804 OK ( 24.79 sec) <<< /workspace/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2019-08-23_20-02-20/tests/QS/regtest-meta (120 of 179) done in 119.00 sec Starting regression tests in /workspace/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2019-08-23_20-02-20/tests/Fist/regtest-field (166 of 179) >>> /workspace/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2019-08-23_20-02-20/tests/QS/regtest-epr-2 NO2-EPR-1.inp -0.344563E-02 OK ( 15.19 sec) NO2-EPR-2.inp -0.252817E-02 OK ( 9.97 sec) NO2-EPR-3.inp -0.358602E-02 OK ( 11.04 sec) <<< /workspace/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2019-08-23_20-02-20/tests/QS/regtest-epr-2 (144 of 179) done in 38.00 sec Starting regression tests in /workspace/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2019-08-23_20-02-20/tests/FE/regtest-3 (167 of 179) >>> /workspace/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2019-08-23_20-02-20/tests/Fist/regtest-13 pc-222.inp -0.105177118522E+02 OK ( 16.39 sec) check_ex_14.inp 0.005020140884419 OK ( 0.10 sec) test_ex_14.inp 0.005020140884419 OK ( 0.11 sec) si_muc_cell_opt.inp -2.7222286209 OK ( 0.11 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-2019-08-23_20-02-20/tests/Fist/regtest-13 (153 of 179) done in 20.00 sec Starting regression tests in /workspace/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2019-08-23_20-02-20/tests/QS/regtest-optbas (168 of 179) >>> /workspace/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2019-08-23_20-02-20/tests/SE/regtest-3-1 H2O-MNDO-2.inp -351.42145109555838 OK ( 0.96 sec) H-0.inp -0.319258384771667 OK ( 0.09 sec) H2-0.inp -0.993280881213762 OK ( 0.21 sec) H2.inp -0.037305167769230 OK ( 0.24 sec) H2O-MNDO.inp -12.913048351744974 OK ( 1.31 sec) <<< /workspace/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2019-08-23_20-02-20/tests/SE/regtest-3-1 (165 of 179) done in 6.00 sec Starting regression tests in /workspace/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2019-08-23_20-02-20/tests/QS/regtest-linearscaling (169 of 179) >>> /workspace/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2019-08-23_20-02-20/tests/Fist/regtest-field efield.inp - OK ( 0.48 sec) dfield.inp - OK ( 0.24 sec) efield_md.inp 0.374760458659E-02 OK ( 1.90 sec) <<< /workspace/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2019-08-23_20-02-20/tests/Fist/regtest-field (166 of 179) done in 5.00 sec Starting regression tests in /workspace/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2019-08-23_20-02-20/tests/SWARM/regtest-glbopt-1 (170 of 179) >>> /workspace/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2019-08-23_20-02-20/tests/NEB/regtest-2 2gly_DIIS-OEP-NEB.inp -1.27851383604437 OK ( 4.22 sec) 2gly_DIIS-NEB.inp -2.62726002520190 OK ( 3.05 sec) 2gly_DIIS-SD-NEB.inp -0.92697352460281 OK ( 2.23 sec) 2gly_DIIS-SD-2.inp -1.06490775790871 OK ( 3.11 sec) 2gly_DIIS-DNEB.inp -1.91989337360981 OK ( 3.07 sec) 2gly_DIIS-SM.inp 1.75820641299369 OK ( 3.03 sec) <<< /workspace/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2019-08-23_20-02-20/tests/NEB/regtest-2 (155 of 179) done in 21.00 sec Starting regression tests in /workspace/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2019-08-23_20-02-20/tests/TAMC/regtest (171 of 179) >>> /workspace/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2019-08-23_20-02-20/tests/SWARM/regtest-glbopt-1 LJ10_minhop_1.inp -0.26595092E-01 OK ( 0.36 sec) LJ10_minhop_2.inp -0.28421848E-01 OK ( 0.21 sec) LJ10_mincrawl_1.inp -0.28421760E-01 OK ( 1.23 sec) <<< /workspace/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2019-08-23_20-02-20/tests/SWARM/regtest-glbopt-1 (170 of 179) done in 3.00 sec Starting regression tests in /workspace/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2019-08-23_20-02-20/tests/QS (172 of 179) >>> /workspace/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2019-08-23_20-02-20/tests/QS/regtest-pao-3 He_ref.inp -2.889334869153457 OK ( 4.19 sec) He_pao_initguess_exp.inp -2.888972913350901 OK ( 2.22 sec) He_pao_initguess_fock.inp -2.888972913350901 OK ( 2.21 sec) He_pao_initguess_rotinv.inp -2.888972913350901 OK ( 2.16 sec) He_pao_initguess_gth.inp -2.888972913350901 OK ( 2.17 sec) <<< /workspace/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2019-08-23_20-02-20/tests/QS/regtest-pao-3 (160 of 179) done in 15.00 sec >>> /workspace/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2019-08-23_20-02-20/tests/FE/regtest-1 Solv_alch_chng.inp -0.736767743388E+01 OK ( 12.96 sec) Solv_alch_chng_dist.inp -0.736767743388E+01 OK ( 12.70 sec) Solv_alch_chng_simpl.inp -0.736767743388E+01 OK ( 12.54 sec) <<< /workspace/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2019-08-23_20-02-20/tests/FE/regtest-1 (148 of 179) done in 40.00 sec Starting regression tests in /workspace/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2019-08-23_20-02-20/tests/NEB/regtest-3 (173 of 179) Starting regression tests in /workspace/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2019-08-23_20-02-20/tests/QS/regtest-polar (174 of 179) >>> /workspace/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2019-08-23_20-02-20/tests/NEB/regtest-1 2gly_B-NEB.inp -0.25722568775253 OK ( 3.93 sec) 2gly_CI-NEB.inp -0.18925537289845 OK ( 3.81 sec) 2gly_EB-NEB.inp 49.32408422891447 OK ( 3.84 sec) 2gly_IT-NEB.inp 0.38518828458659 OK ( 3.36 sec) <<< /workspace/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2019-08-23_20-02-20/tests/NEB/regtest-1 (158 of 179) done in 17.00 sec Starting regression tests in /workspace/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2019-08-23_20-02-20/tests/QS/regtest-lsroks (175 of 179) >>> /workspace/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2019-08-23_20-02-20/tests/QS/regtest-rtp-1 H2plus-rtp.inp -0.52809706564988 OK ( 5.64 sec) H2plus-rtp-1.inp -0.52809706564988 OK ( 2.59 sec) H2-rtp.inp -0.90223968349591 OK ( 3.32 sec) H2-emd.inp -0.902240019418E+00 OK ( 4.22 sec) H2plus-emd-1.inp -0.650541653984E+00 OK ( 3.56 sec) H2plus-emd.inp -0.640455127882E+00 OK ( 5.53 sec) <<< /workspace/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2019-08-23_20-02-20/tests/QS/regtest-rtp-1 (152 of 179) done in 28.00 sec >>> /workspace/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2019-08-23_20-02-20/tests/QS/regtest-stress LiH-stress-lda-rks.inp 1.432173E-02 OK ( 18.39 sec) LiH-stress-lda-uks.inp -5.413E-02 OK ( 25.97 sec) LiH-stress-pbe-rks.inp 3.105924E-01 OK ( 25.38 sec) LiH-stress-pbe-uks.inp 1.151E-01 OK ( 45.46 sec) SiC-stress-pbe-nlcc.inp -1.846324E+01 OK ( 22.50 sec) <<< /workspace/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2019-08-23_20-02-20/tests/QS/regtest-stress (116 of 179) done in 140.00 sec Starting regression tests in /workspace/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2019-08-23_20-02-20/tests/QMMM/QS/regtest-lrigpw (176 of 179) >>> /workspace/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2019-08-23_20-02-20/tests/QS/regtest-gapw-2 Li-ROKS.inp -7.33891040994163 OK ( 6.75 sec) NO2-ROKS.inp -203.77833570926921 OK ( 20.42 sec) C-levelshift.inp -37.44694658478181 OK ( 7.36 sec) H2-pbe-restart-run.inp -0.60698327541570 OK ( 30.63 sec) H2-pbe-restart-rerun.inp -0.60698327541576 OK ( 6.04 sec) <<< /workspace/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2019-08-23_20-02-20/tests/QS/regtest-gapw-2 (135 of 179) done in 74.00 sec Starting regression tests in /workspace/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2019-08-23_20-02-20/tests/FE/regtest-2 (177 of 179) Starting regression tests in /workspace/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2019-08-23_20-02-20/tests/QS/regtest-sto (178 of 179) >>> /workspace/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2019-08-23_20-02-20/tests/QS/regtest-spin-spin-1 ch4-gapw-issc-1.inp - OK ( 2.60 sec) ch4-gapw-issc-2.inp 0.1124123675275567E+01 OK ( 2.77 sec) no-gapw-issc-1.inp 0.2411285287477903E+03 OK ( 4.43 sec) nh3-issc-op-1.inp 0.1840828423510557E+02 OK ( 1.96 sec) ch4-gapw-issc-pso-1.inp 0.386542E+01 OK ( 2.66 sec) he-polar-1.inp 0.136258E+02 OK ( 0.89 sec) <<< /workspace/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2019-08-23_20-02-20/tests/QS/regtest-spin-spin-1 (162 of 179) done in 18.00 sec Starting regression tests in /workspace/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2019-08-23_20-02-20/tests/QS/regtest-dm-ls-scf-4 (179 of 179) >>> /workspace/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2019-08-23_20-02-20/tests/QS/regtest-linearscaling test-shrt.inp - OK ( 2.51 sec) w3-filter.inp -51.14051793380918 OK ( 4.72 sec) w3-filter-2.inp -78.30555080270764 OK ( 1.77 sec) <<< /workspace/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2019-08-23_20-02-20/tests/QS/regtest-linearscaling (169 of 179) done in 11.00 sec >>> /workspace/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2019-08-23_20-02-20/tests/QS/regtest-properties/resp CH3OH_nonperiodic.inp 4.418290 OK ( 1.85 sec) CH3OH_periodic.inp 2.456029 OK ( 1.88 sec) graphite.inp -1.073313 OK ( 5.33 sec) CH3OH_periodic_repeat.inp -4.871712 OK ( 1.85 sec) graphite_REPEAT.inp 0.006058 OK ( 5.37 sec) <<< /workspace/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2019-08-23_20-02-20/tests/QS/regtest-properties/resp (163 of 179) done in 19.00 sec >>> /workspace/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2019-08-23_20-02-20/tests/NEB/regtest-3 2gly_IT-NEB.inp -0.25218198664306 OK ( 2.93 sec) 2gly_IT-NEB-res.inp 0.38518828458658 OK ( 2.96 sec) <<< /workspace/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2019-08-23_20-02-20/tests/NEB/regtest-3 (173 of 179) done in 8.00 sec >>> /workspace/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2019-08-23_20-02-20/tests/QMMM/QS/regtest-lrigpw C11H24-qmmm-gauss-0-lrigpw.inp -28.00745026096130 OK ( 7.11 sec) <<< /workspace/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2019-08-23_20-02-20/tests/QMMM/QS/regtest-lrigpw (176 of 179) done in 8.00 sec >>> /workspace/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2019-08-23_20-02-20/tests/FE/regtest-2 Solv_alch_chng.inp -0.732003926645E+01 OK ( 7.24 sec) <<< /workspace/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2019-08-23_20-02-20/tests/FE/regtest-2 (177 of 179) done in 9.00 sec >>> /workspace/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2019-08-23_20-02-20/tests/QS/regtest-nmr-3 ch2o-nmr-nics-1.inp 0.189644E+04 OK ( 18.15 sec) h2o-nmr-nics-1.inp 0.624978E+02 OK ( 9.06 sec) no-gapw-nics.inp 0.165144E+05 OK ( 4.84 sec) <<< /workspace/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2019-08-23_20-02-20/tests/QS/regtest-nmr-3 (154 of 179) done in 34.00 sec >>> /workspace/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2019-08-23_20-02-20/tests/FE/regtest-3 Solv_alch_chng.inp -0.729721409708E+01 OK ( 8.79 sec) Solv_alch_chng_res.inp -0.714137181196E+01 OK ( 5.94 sec) <<< /workspace/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2019-08-23_20-02-20/tests/FE/regtest-3 (167 of 179) done in 17.00 sec >>> /workspace/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2019-08-23_20-02-20/tests/QS/regtest-nmr-2 He_nmr_full.inp 0.198893E+03 OK ( 16.59 sec) he2_bug_disp.inp 0.144732E+03 OK ( 4.27 sec) <<< /workspace/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2019-08-23_20-02-20/tests/QS/regtest-nmr-2 (164 of 179) done in 22.00 sec >>> /workspace/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2019-08-23_20-02-20/tests/QS/regtest-cdft-3-1 HeH-noconstraint.inp -3.01067446615057 OK ( 7.75 sec) HeH-cdft-state-1.inp 0.048406444534 OK ( 10.16 sec) HeH-cdft-state-2-reversed.inp -1.819391902441 OK ( 11.59 sec) HeH-mixed-cdft-reversed-1.inp 616.641603574054 OK ( 2.45 sec) <<< /workspace/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2019-08-23_20-02-20/tests/QS/regtest-cdft-3-1 (156 of 179) done in 34.00 sec >>> /workspace/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2019-08-23_20-02-20/tests/QS/regtest-lsroks O2.inp -31.43642997434270 OK ( 11.40 sec) <<< /workspace/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2019-08-23_20-02-20/tests/QS/regtest-lsroks (175 of 179) done in 13.00 sec >>> /workspace/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2019-08-23_20-02-20/tests/QS/regtest-mom-1 h2o_pbe_gs.inp -17.22362524416963 OK ( 4.51 sec) h2o_pbe_mom_s1.inp -16.95846444424902 OK ( 4.11 sec) h2o_pbe_mom_s2.inp -16.85959056542186 OK ( 4.71 sec) h2o_pbe_mom_s3.inp -16.81975343064440 OK ( 4.15 sec) h2o_pbe_t1.inp -16.96729857609427 OK ( 5.40 sec) h2o_pbe_mom_t2.inp -16.87080862223539 OK ( 3.67 sec) h2o_pbe_mom_t3.inp -16.82720533369756 OK ( 3.31 sec) <<< /workspace/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2019-08-23_20-02-20/tests/QS/regtest-mom-1 (157 of 179) done in 33.00 sec >>> /workspace/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2019-08-23_20-02-20/tests/QS/regtest-optbas H2O-ref.inp -17.02896604845327 OK ( 8.34 sec) opt-1.inp -.46916008E+03 OK ( 10.93 sec) <<< /workspace/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2019-08-23_20-02-20/tests/QS/regtest-optbas (168 of 179) done in 21.00 sec >>> /workspace/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2019-08-23_20-02-20/tests/QS/regtest-almo-eda almo-eda-x.inp -85.963743073641155 OK ( 66.32 sec) <<< /workspace/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2019-08-23_20-02-20/tests/QS/regtest-almo-eda (141 of 179) done in 67.00 sec >>> /workspace/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2019-08-23_20-02-20/tests/QS/regtest-gpw-6-3 si8_lsd_broy_wc_rst.inp 2111.2148537148 OK ( 45.20 sec) si8_lsd_broy_wc_list.inp 992.1692768684 OK ( 44.14 sec) si8_lsd_broy_wc_list_rst.inp 991.9475505165 OK ( 44.07 sec) si8_lsd_broy_fm0.2.inp -0.049499 OK ( 44.57 sec) c8_kerker.inp -44.11857062837849 OK ( 8.78 sec) c8_pmix.inp -43.56688833744322 OK ( 8.60 sec) c8_pmix_gapw.inp -41.11266625407773 OK ( 11.21 sec) <<< /workspace/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2019-08-23_20-02-20/tests/QS/regtest-gpw-6-3 (107 of 179) done in 209.00 sec >>> /workspace/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2019-08-23_20-02-20/tests/TAMC/regtest dimer.inp -31.336010785511007 OK ( 19.04 sec) <<< /workspace/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2019-08-23_20-02-20/tests/TAMC/regtest (171 of 179) done in 21.00 sec >>> /workspace/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2019-08-23_20-02-20/tests/QMMM/QS/regtest-shell-pol input_rigid.inp -178.836492429149075 OK ( 86.46 sec) input_shell.inp -178.836492432751328 OK ( 80.05 sec) <<< /workspace/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2019-08-23_20-02-20/tests/QMMM/QS/regtest-shell-pol (115 of 179) done in 168.00 sec >>> /workspace/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2019-08-23_20-02-20/tests/QS/regtest-gapw-3 CO.inp -113.27555193628936 OK ( 27.96 sec) CO_xastpxhh.inp -103.60211898340749 OK ( 84.82 sec) CO_xastpval.inp -113.27555193676173 OK ( 3.90 sec) CO_xastpxhh_loclist.inp -89.94440214351005 OK ( 15.25 sec) CO_xes_core1homo0.inp -112.77416154443834 OK ( 37.06 sec) CO_xes_core0.5.inp -103.51266887220348 OK ( 70.99 sec) <<< /workspace/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2019-08-23_20-02-20/tests/QS/regtest-gapw-3 (99 of 179) done in 243.00 sec >>> /workspace/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2019-08-23_20-02-20/tests/QS/regtest-all-electron H2O-xrd.inp -9.9999991403 OK ( 12.73 sec) H2O-rhotot-cube.inp -9.9999990366 OK ( 16.19 sec) NO2-rhotot-cube.inp -1.0000002244 OK ( 32.90 sec) <<< /workspace/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2019-08-23_20-02-20/tests/QS/regtest-all-electron (146 of 179) done in 64.00 sec >>> /workspace/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2019-08-23_20-02-20/tests/QS C.inp -5.33863059845550 OK ( 22.75 sec) <<< /workspace/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2019-08-23_20-02-20/tests/QS (172 of 179) done in 24.00 sec >>> /workspace/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2019-08-23_20-02-20/tests/QS/regtest-sto H2O_t1.inp -75.65968909943633 OK ( 20.57 sec) <<< /workspace/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2019-08-23_20-02-20/tests/QS/regtest-sto (178 of 179) done in 22.00 sec >>> /workspace/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2019-08-23_20-02-20/tests/QS/regtest-dm-ls-scf-4 H2O-dft-ls-DEFAULTS.inp -17.031737705902106 OK ( 3.18 sec) H2O-dft-ls-NEWTONSCHULZ.inp -17.031737705902106 OK ( 3.17 sec) H2O-dft-ls-PROOT3.inp -17.031737715849737 OK ( 3.35 sec) H2O-dft-ls-PROOT4.inp -17.031737702667684 OK ( 2.55 sec) H2O-dft-ls-PROOT5.inp -17.031737600341962 OK ( 2.49 sec) H2O-dft-ls-NEWTONSCHULZ3.inp -17.031737706145989 OK ( 2.50 sec) H2O-dft-ls-NEWTONSCHULZ4.inp -17.031737706145982 OK ( 3.03 sec) H2O-dft-ls-NEWTONSCHULZ5.inp -17.031737706145989 OK ( 2.51 sec) H2O-dft-ls-NEWTONSCHULZ6.inp -17.031737706145911 OK ( 2.53 sec) H2O-dft-ls-NEWTONSCHULZ7.inp -17.031737706152427 OK ( 2.53 sec) <<< /workspace/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2019-08-23_20-02-20/tests/QS/regtest-dm-ls-scf-4 (179 of 179) done in 31.00 sec >>> /workspace/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2019-08-23_20-02-20/tests/QS/regtest-lrigpw-2 2H2O_dpa_1.inp -34.38599912603418 OK ( 41.69 sec) 2H2O_dpa_2.inp -34.38595009543630 OK ( 42.67 sec) 2H2O_dpa_3.inp -34.38555815398806 OK ( 47.18 sec) 2H2O_dpa_4.inp -34.32111636833585 OK ( 38.92 sec) 2H2O_dpa_5.inp -34.38555828012530 OK ( 73.63 sec) 2H2O_dpa_6.inp -34.32111657287567 OK ( 57.32 sec) <<< /workspace/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2019-08-23_20-02-20/tests/QS/regtest-lrigpw-2 (92 of 179) done in 304.00 sec >>> /workspace/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2019-08-23_20-02-20/tests/QS/regtest-ot-1-vib H2O-VIB-MS-INT-1.inp 0.009948 OK ( 4.88 sec) H2O-VIB-MS-INT-2.inp 0.009948 OK ( 4.95 sec) vib-mixed.inp 2160.694012 OK ( 14.94 sec) dip-mixed.inp -17.248506334900675 OK ( 3.45 sec) vib-int-mixed.inp 2284.491113 OK ( 53.21 sec) <<< /workspace/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2019-08-23_20-02-20/tests/QS/regtest-ot-1-vib (145 of 179) done in 84.00 sec >>> /workspace/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2019-08-23_20-02-20/tests/QS/regtest-dft-filtermat Si_bulk8.inp -31.297821641277405 OK ( 91.78 sec) Si_bulk8-2.inp -31.297821641277405 OK ( 87.72 sec) Si_bulk8-3.inp -31.297821641281342 OK ( 91.53 sec) Si_bulk8-4.inp -31.297821641268278 OK ( 91.07 sec) Si_bulk8-5.inp -31.297821642626886 OK ( 81.11 sec) <<< /workspace/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2019-08-23_20-02-20/tests/QS/regtest-dft-filtermat (73 of 179) done in 445.00 sec >>> /workspace/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2019-08-23_20-02-20/tests/QS/regtest-gpw-5 si8_pmix.inp -31.29234300646941 OK ( 38.09 sec) si8_kerker.inp -31.15224294850914 OK ( 38.42 sec) si8_pulay.inp -31.16058546016116 OK ( 36.71 sec) si8_broy.inp -31.14863007616833 OK ( 37.70 sec) si8_pulay_md.inp -31.16148751725105 OK ( 134.89 sec) si8_pulay_skip.inp -31.16145405088848 OK ( 70.44 sec) si8_pulay_reduce.inp -31.16058546016135 OK ( 38.01 sec) si8_pulay_restore.inp -31.16058546016116 OK ( 39.32 sec) si8_pulay_inverse.inp -31.16058546016119 OK ( 37.15 sec) si8_pulay_inv_dbcsr.inp -31.16058546015876 OK ( 36.88 sec) si8_pulay_off.inp -33.01431207828639 OK ( 37.05 sec) si8_pmix_nosmear_mocubes.inp -31.18760296982239 OK ( 37.22 sec) si8_pulay_mocubes.inp -31.16058546016116 OK ( 38.18 sec) si7c_kerker_test4.inp -32.89092890918081 OK ( 40.98 sec) si7c_kerker_test4_nopmix.inp -32.96309487108203 OK ( 41.02 sec) si7c_pulay_gapw.inp -32.83710556023737 OK ( 55.34 sec) si7c_broy_gapw.inp -32.76991775855266 OK ( 62.65 sec) si7c_broy_gapw_a04_atomic.inp -32.83664474205766 OK ( 77.72 sec) si7c_broy_gapw_a04_restart.inp -32.70494373736448 OK ( 11.62 sec) si7c_broy_gapw_a04_nopmix.inp -32.84202168871439 OK ( 66.82 sec) <<< /workspace/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2019-08-23_20-02-20/tests/QS/regtest-gpw-5 (20 of 179) done in 983.00 sec >>> /workspace/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2019-08-23_20-02-20/tests/QS/regtest-almo-2 almo-fullx.inp -137.653869649992146 OK ( 24.05 sec) almo-no-deloc.inp -137.557304848837759 OK ( 22.62 sec) s-almo-no-deloc.inp -376.101195076451177 OK ( 28.91 sec) FH-chain.inp -98.108319996671810 OK ( 25.68 sec) ion-pair.inp -115.006279649269743 OK ( 248.53 sec) LiF.inp -127.539319485639851 OK ( 133.61 sec) zero-electron-frag.inp -98.728605260047161 OK ( 42.34 sec) matrix-iterate.inp -127.379124535900772 OK ( 162.25 sec) <<< /workspace/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2019-08-23_20-02-20/tests/QS/regtest-almo-2 (49 of 179) done in 691.00 sec >>> /workspace/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2019-08-23_20-02-20/tests/QS/regtest-gapw-1 CO.inp -110.24233125205001 OK ( 2.33 sec) CO_xastphh.inp -100.25171072119667 OK ( 4.91 sec) CO_xastphh_r.inp -90.51322995242455 OK ( 10.79 sec) CO_xastpfh.inp -79.09997117400324 OK ( 14.91 sec) CH3SH_xastpfh_overlap.inp -430.51912534155213 OK ( 121.63 sec) CH3SH_xastpfh_list.inp -430.51907934798322 OK ( 33.76 sec) c8_pmix_gapw_all.inp -302.63376739633395 OK ( 78.90 sec) c8_pmix_gapw_all_xashh.inp -297.77088288754913 OK ( 57.85 sec) c8_broy_gapw_all.inp -303.76231051467522 OK ( 15.51 sec) c8_broy_gapw_all_xashh.inp -296.95066303780203 OK ( 156.83 sec) CO_xastpfh_gsot.inp -79.09997113686647 OK ( 13.42 sec) CO_xastpflex.inp -104.77564814885970 OK ( 41.20 sec) CO_xastpflex_c0.3l0.7.inp -96.35019073551490 OK ( 5.47 sec) CO_xastpflex_c0.3.inp -96.24333752602821 OK ( 5.53 sec) <<< /workspace/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2019-08-23_20-02-20/tests/QS/regtest-gapw-1 (58 of 179) done in 568.00 sec >>> /workspace/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2019-08-23_20-02-20/tests/QS/regtest-pod hellium-pbe-3A.inp -5.07324596212970 OK ( 74.22 sec) hellium-pbe-4A.inp -4.96152027219950 OK ( 145.89 sec) hellium-pbe-5A.inp -4.96149931114408 OK ( 116.72 sec) ethylene-pbe-4A.inp -26.56120428551342 OK ( 88.51 sec) furane-pbe-4A.inp -80.83277822270705 OK ( 200.88 sec) <<< /workspace/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2019-08-23_20-02-20/tests/QS/regtest-pod (60 of 179) done in 629.00 sec >>> /workspace/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2019-08-23_20-02-20/tests/QS/regtest-kind ch2o_1.inp -22.56644338702998 OK ( 3.33 sec) ch2o_2.inp -22.56644338702998 OK ( 3.33 sec) ch2o_3.inp -59.93603129436715 OK ( 3.37 sec) ch2o_4.inp -59.93603129436715 OK ( 3.25 sec) ch2o_5.inp -22.56644338702998 OK ( 3.33 sec) ch2o_6.inp -59.93603129436715 OK ( 3.35 sec) ch2o_7.inp -22.56644338702998 OK ( 3.34 sec) ch2o_8.inp -22.56644338702998 OK ( 2.61 sec) ch2o_9.inp -22.56644338702998 OK ( 3.30 sec) H2_upf.inp -1.13501864098455 OK ( 30.79 sec) H2O_upf.inp -17.11482179779952 OK ( 51.35 sec) CH2O_upf.inp -22.74202219698663 OK ( 72.58 sec) <<< /workspace/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2019-08-23_20-02-20/tests/QS/regtest-kind (159 of 179) done in 188.00 sec >>> /workspace/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2019-08-23_20-02-20/tests/QS/regtest-polar h2o_LRraman.inp 0.00613 OK ( 2.00 sec) h2o_LRraman_loc.inp 0.00915 OK ( 46.63 sec) h2o_LRraman_noort.inp 0.02330 OK ( 6.78 sec) H2O_md_polar.inp 0.63549 OK ( 110.41 sec) xTB_LRraman.inp 0.00624 OK ( 0.19 sec) xTB_LRraman_loc.inp 0.00868 OK ( 0.18 sec) h2o_LRraman_LRI.inp 0.00426 OK ( 3.88 sec) <<< /workspace/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2019-08-23_20-02-20/tests/QS/regtest-polar (174 of 179) done in 173.00 sec >>> /workspace/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2019-08-23_20-02-20/tests/QS/regtest-cdft-diag He2-energy-diag.inp -4.892580810846817 OK ( 9.40 sec) He2-cdft-diag-1.inp -4.526329437291809 OK ( 11.04 sec) He2-cdft-diag-2.inp -4.526329530761161 OK ( 10.94 sec) He2-mixed-cdft-diag-1.inp 444.493157682007 OK ( 4.22 sec) He2-mixed-cdft-diag-2.inp 0.120864933552 OK ( 4.09 sec) He2-mixed-cdft-diag-3.inp 444.493471275984 OK ( 4.11 sec) He2-mixed-cdft-diag-5.inp 444.493471275984 OK ( 4.08 sec) He2-mixed-cdft-diag-6.inp 34.273313989932 OK ( 4.38 sec) He2-mixed-cdft-diag-7.inp 535.869873289151 OK ( 4.25 sec) He2-cdft-alphabeta-diag-1.inp -3.044689112515972 OK ( 9.37 sec) He2-cdft-alphabeta-diag-2.inp -3.044689417666095 OK ( 9.49 sec) He2-mixed-cdft-alphabeta-diag-1.inp 5.100790112988 OK ( 4.25 sec) He2-cdft-alphabeta-diag-md-1.inp -4.092821224520545 OK ( 75.36 sec) He2-cdft-alphabeta-diag-md-2.inp -4.332289335492473 OK ( 66.23 sec) He2-cdft-alphabeta-diag-md-3.inp -3.818257075422142 OK ( 65.52 sec) He2-cdft-alphabeta-diag-md-4.inp -4.044764550176970 OK ( 59.75 sec) He2-cdft-alphabeta-diag-3.inp -4.416814537401425 OK ( 31.54 sec) <<< /workspace/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2019-08-23_20-02-20/tests/QS/regtest-cdft-diag (105 of 179) done in 384.00 sec >>> /workspace/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2019-08-23_20-02-20/tests/QS/regtest-kp-2 Ar_1.inp - OK ( 145.44 sec) Ar_2.inp -1055.79170847236560 OK ( 18.31 sec) Ar_3.inp -1055.30526447111083 OK ( 18.14 sec) Al_1_4.inp -8.27931596226283 OK ( 165.66 sec) H_sym.inp - OK ( 3.06 sec) cc1.inp -45.64761389790367 OK ( 189.60 sec) cc2.inp -46.03625569798422 OK ( 194.88 sec) C_bs.inp -11.26359819449279 OK ( 8.85 sec) C_band1.inp -45.08915810859658 OK ( 71.09 sec) C_band2.inp -45.08915810859658 OK ( 71.00 sec) C_band3.inp -45.08903830930055 OK ( 100.37 sec) ccn1.inp 12.8456 OK ( 48.62 sec) ccn2.inp 12.8456 OK ( 57.94 sec) ccn3.inp 3.7586 OK ( 26.92 sec) ccn4.inp 3.7586 OK ( 31.62 sec) cc2_lri.inp -55.63725192269290 OK ( 65.03 sec) <<< /workspace/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2019-08-23_20-02-20/tests/QS/regtest-kp-2 (13 of 179) done in 1222.00 sec -------------------------------------------------------------------------- -------------------------------------------------------------------------- regtesting location summary file: /workspace/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2019-08-23_20-02-20/summary.txt regtesting location error_summary file: /workspace/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2019-08-23_20-02-20/error_summary regtesting location memory_summary file: /workspace/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2019-08-23_20-02-20/memory_summary regtesting location output dir: /workspace/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2019-08-23_20-02-20 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=350.16, yerr=0.0 PlotPoint: name="99th_percentile", plot="timings", label="99th %ile", y=127.6341, yerr=0.0 PlotPoint: name="98th_percentile", plot="timings", label="98th %ile", y=91.4882, yerr=0.0 PlotPoint: name="95th_percentile", plot="timings", label="95th %ile", y=58.1215, yerr=0.0 PlotPoint: name="90th_percentile", plot="timings", label="90th %ile", y=30.518, yerr=0.0 PlotPoint: name="80th_percentile", plot="timings", label="80th %ile", y=11.806, yerr=0.0 --------------------------------- Summary -------------------------------- Number of FAILED tests 0 Number of WRONG tests 0 Number of CORRECT tests 2770 Number of NEW tests 0 Total number of tests 2770 GREPME 0 0 2770 0 2770 X Summary: correct: 2770 / 2770; 23min Status: OK -------------------------------------------------------------------------- Regtest took 1351.00 seconds. -------------------------------------------------------------------------- Fri Aug 23 20:24:50 UTC 2019 *************************** testing ended ******************************** EndDate: 2019-08-23 20:24:50+00:00