Bug #2746
regressiontests/freeenergy coulandvdwsequential_vdw failing on Power8
Status:
New
Priority:
Normal
Assignee:
-
Category:
-
Target version:
-
Affected version - extra info:
2019-beta3-dev-20181108-d536de3
Affected version:
Difficulty:
uncategorized
Description
FAILED. Check checkforce.out (2 errors) file(s) in coulandvdwsequential_vdw for coulandvdwsequential_vdw Mdrun cannot use the requested (or automatic) number of ranks, retrying with 8.
$ bin/gmx -version
:-) GROMACS - gmx, 2019-beta3-dev-20181108-d536de3 (-:
GROMACS is written by:
Emile Apol Rossen Apostolov Paul Bauer Herman J.C. Berendsen
Par Bjelkmar Christian Blau Viacheslav Bolnykh Kevin Boyd
Aldert van Buuren Rudi van Drunen Anton Feenstra Gerrit Groenhof
Anca Hamuraru Vincent Hindriksen M. Eric Irrgang Aleksei Iupinov
Christoph Junghans Joe Jordan Dimitrios Karkoulis Peter Kasson
Jiri Kraus Carsten Kutzner Per Larsson Justin A. Lemkul
Viveca Lindahl Magnus Lundborg Erik Marklund Pascal Merz
Pieter Meulenhoff Teemu Murtola Szilard Pall Sander Pronk
Roland Schulz Michael Shirts Alexey Shvetsov Alfons Sijbers
Peter Tieleman Teemu Virolainen Christian Wennberg Maarten Wolf
and the project leaders:
Mark Abraham, Berk Hess, Erik Lindahl, and David van der Spoel
Copyright (c) 1991-2000, University of Groningen, The Netherlands.
Copyright (c) 2001-2018, The GROMACS development team at
Uppsala University, Stockholm University and
the Royal Institute of Technology, Sweden.
check out http://www.gromacs.org for more information.
GROMACS is free software; you can redistribute it and/or modify it
under the terms of the GNU Lesser General Public License
as published by the Free Software Foundation; either version 2.1
of the License, or (at your option) any later version.
GROMACS: gmx, version 2019-beta3-dev-20181108-d536de3
Executable: /home/pszilard/gromacs-19/build_p8_gcc7_fftw337/bin/gmx
Data prefix: /home/pszilard/gromacs-19 (source tree)
Working dir: /home/pszilard/gromacs-19/build_p8_gcc7_fftw337
Command line:
gmx -version
GROMACS version: 2019-beta3-dev-20181108-d536de3
GIT SHA1 hash: d536de3b5125b79d4222768e356c4914e0758d5a
Precision: single
Memory model: 64 bit
MPI library: thread_mpi
OpenMP support: enabled (GMX_OPENMP_MAX_THREADS = 64)
GPU support: disabled
SIMD instructions: IBM_VSX
FFT library: fftw-3.3.8
RDTSCP usage: disabled
TNG support: enabled
Hwloc support: hwloc-1.11.8
Tracing support: disabled
C compiler: /home/pszilard/programs/gcc/7.3/bin/gcc GNU 7.3.0
C compiler flags: -mcpu=power8 -mpower8-vector -mpower8-fusion -mdirect-move -mvsx -Werror=format-overflow -Wundef -Wextra -Wno-missing-field-initializers -Wno-sign-compare -Wpointer-arith -Wall -Wno-unused -Wunused-value -Wunused-parameter -O3 -DNDEBUG -funroll-all-loops -fexcess-precision=fast -Wno-array-bounds
C++ compiler: /home/pszilard/programs/gcc/7.3/bin/g++ GNU 7.3.0
C++ compiler flags: -mcpu=power8 -mpower8-vector -mpower8-fusion -mdirect-move -mvsx -std=c++11 -Wformat-overflow -Wundef -Wextra -Wno-missing-field-initializers -Wpointer-arith -Wmissing-declarations -Wall -O3 -DNDEBUG -funroll-all-loops -fexcess-precision=fast -Wno-array-bounds
History
#1 Updated by Szilárd Páll 12 days ago
Possibly related to this or #2747, with gcc 8:
FAILED. Check checkpot.out (2 errors), checkforce.out (1869 errors) file(s) in coulandvdwsequential_coul for coulandvdwsequential_coul FAILED. Check checkpot.out (11 errors), checkforce.out (404 errors) file(s) in expanded for expanded
$ cat tests/regressiontests-release-2019-51d7202/freeenergy/coulandvdwsequential_coul/checkpot.out comparing energy file ./reference_s.edr and ener.edr There are 51 and 52 terms in the energy files enm[12] (- - Conserved En.) There are 10 terms to compare in the energy files Coul. recip. step 40: -3352.61, step 40: 163097 Potential step 40: -30117.5, step 40: 136332 Files read successfully
$ cat tests/regressiontests-release-2019-51d7202/freeenergy/expanded/checkpot.out comparing energy file ./reference_s.edr and ener.edr There are 40 terms in the energy files There are 11 terms to compare in the energy files Coul. recip. step 0: 321.338, step 0: 336.118 Coul. recip. step 1: 325.129, step 1: 325.502 Coul. recip. step 2: 325.259, step 2: 325.845 Coul. recip. step 3: 322.506, step 3: 323.083 Coul. recip. step 4: 318.435, step 4: 318.805 Coul. recip. step 6: 313.25, step 6: 312.932 Coul. recip. step 7: 314.874, step 7: 314.292 Coul. recip. step 8: 320.291, step 8: 319.605 Coul. recip. step 9: 329.26, step 9: 328.631 Coul. recip. step 10: 340.449, step 10: 339.993 Coul. recip. step 68: 321.619, step 68: 321.962 Files read successfully
#2 Updated by Szilárd Páll 12 days ago
Update: several free neergy tests fail intermittently with gcc 8 too, also with GMX_SIMD=None and GMX_FFT_LIBRARY=fftpack, but this time some bonded energy terms are not matching:
$ cat tests/regressiontests-release-2019-51d7202/freeenergy/coulandvdwtogether/checkpot.out comparing energy file ./reference_s.edr and ener.edr There are 49 terms in the energy files There are 10 terms to compare in the energy files Angle step 16: 8.28424, step 16: 8.33762 Angle step 17: 7.8723, step 17: 7.92783 Angle step 18: 7.31895, step 18: 7.37155 Files read successfully
$ less tests/regressiontests-release-2019-51d7202/freeenergy/coulandvdwsequential_coul/checkpot.out comparing energy file ./reference_s.edr and ener.edr There are 51 and 52 terms in the energy files enm[12] (- - Conserved En.) There are 10 terms to compare in the energy files Coul. recip. step 12: -3356.1, step 12: 46807.7 Potential step 12: -30089.6, step 12: 20074.2 Coul. recip. step 20: -3350.21, step 20: -3345.8 Coul. recip. step 21: -3349.77, step 21: -3344.29 Coul. recip. step 22: -3349.32, step 22: -3343.03 Potential step 22: -30046.6, step 22: -30014.8 Coul. recip. step 23: -3348.88, step 23: -3342.08 Potential step 23: -30034.9, step 23: -30001.2 Coul. recip. step 24: -3348.49, step 24: -3341.54 Potential step 24: -30025.1, step 24: -29991.2 Coul. recip. step 25: -3348.19, step 25: -3341.42 Potential step 25: -30018.2, step 25: -29985.7 Coul. recip. step 26: -3348.01, step 26: -3341.73 Coul. recip. step 27: -3348, step 27: -3342.43 Coul. recip. step 28: -3348.15, step 28: -3343.46 Coul. recip. step 29: -3348.47, step 29: -3344.65 Coul. recip. step 37: -3351.75, step 37: -3347.99 Coul. recip. step 38: -3351.97, step 38: -3347.57 Ryckaert-Bell. step 39: 4.96147, step 39: 4.91132 Coul. recip. step 39: -3352.24, step 39: -3347.31 Ryckaert-Bell. step 40: 5.04869, step 40: 4.99534 Coul. recip. step 40: -3352.61, step 40: -3347.35 Potential step 40: -30117.5, step 40: -30086.2 Files read successfully