LJ force and energy incorrect with cutoff-scheme=group and gcc 6 - Redmine #2424
$ gmx --version
[...]
GROMACS: gmx, version 2018.1-dev-20180226-4419ecb
Executable: /home/pszilard/projects/gromacs/gromacs-18/build_gcc64_cuda91/bin/gmx
Data prefix: /home/pszilard/projects/gromacs/gromacs-18 (source tree)
Working dir: /home/pszilard/projects/gromacs/regressiontests
Command line:
gmx --version
GROMACS version: 2018.1-dev-20180226-4419ecb
GIT SHA1 hash: 4419ecb01d2cb4635e9f4d71520fa39c000a01b2
Branched from: cbbe6979875942bedfbc9a7f25b18ecc3b8a78eb (37 newer local commits)
Precision: single
Memory model: 64 bit
MPI library: thread_mpi
OpenMP support: enabled (GMX_OPENMP_MAX_THREADS = 64)
GPU support: CUDA
SIMD instructions: AVX2_256
FFT library: fftw-3.3.7-sse2-avx-avx_128_fma-avx2-avx2_128-avx512
RDTSCP usage: enabled
TNG support: enabled
Hwloc support: disabled
Tracing support: disabled
Built on: 2018-02-26 18:05:34
Built by: pszilard@racoon [CMAKE]
Build OS/arch: Linux 4.4.0-116-generic x86_64
Build CPU vendor: Intel
Build CPU brand: Intel(R) Core(TM) i7-4790K CPU @ 4.00GHz
Build CPU family: 6 Model: 60 Stepping: 3
Build CPU features: aes apic avx avx2 clfsh cmov cx8 cx16 f16c fma htt intel lahf mmx msr nonstop_tsc pcid pclmuldq pdcm pdpe1gb popcnt pse rdrnd rdtscp sse2 sse3 sse4.1 sse4.2 ssse3 tdt x2apic
C compiler: /opt/tcbsys/gcc/6.4/bin/gcc-6 GNU 6.4.0
C compiler flags: -march=core-avx2 -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: /opt/tcbsys/gcc/6.4/bin/g++-6 GNU 6.4.0
C++ compiler flags: -march=core-avx2 -std=c++11 -Wundef -Wextra -Wno-missing-field-initializers -Wpointer-arith -Wmissing-declarations -Wall -O3 -DNDEBUG -funroll-all-loops -fexcess-precision=fast -Wno-array-bounds
CUDA compiler: /opt/tcbsys/cuda/9.1/bin/nvcc nvcc: NVIDIA (R) Cuda compiler driver;Copyright (c) 2005-2017 NVIDIA Corporation;Built on Fri_Nov__3_21:07:56_CDT_2017;Cuda compilation tools, release 9.1, V9.1.85
CUDA compiler flags:-gencode;arch=compute_52,code=sm_52;-gencode;arch=compute_61,code=sm_61;-use_fast_math;-D_FORCE_INLINES;; ;-march=core-avx2;-std=c++11;-Wundef;-Wextra;-Wno-missing-field-initializers;-Wpointer-arith;-Wmissing-declarations;-Wall;-O3;-DNDEBUG;-funroll-all-loops;-fexcess-precision=fast;-Wno-array-bounds;
CUDA driver: 9.0
CUDA runtime: 32.67
perl gmxtest.pl -xml all -ntomp 2 -npme 1 -nt 2
Will test on 2 OpenMP threads (if possible)
Will run PME tests using 1 separate PME ranks (if possible)
Will test on 2 thread-MPI ranks (if possible)
[...]
GROMACS: gmx mdrun, version 2018.1-dev-20180226-4419ecb
Executable: /home/pszilard/projects/gromacs/gromacs-18/build_gcc64_cuda91/bin/gmx
Data prefix: /home/pszilard/projects/gromacs/gromacs-18 (source tree)
Working dir: /home/pszilard/projects/gromacs/regressiontests
Command line:
gmx mdrun -h
Thanx for Using GROMACS - Have a Nice Day
All 16 simple tests PASSED
FAILED. Check checkpot.out (12 errors), checkforce.out (51 errors) file(s) in cbt for cbt
FAILED. Check checkpot.out (14 errors), checkforce.out (53 errors) file(s) in reb for reb
FAILED. Check checkpot.out (63 errors), checkforce.out (615 errors) file(s) in tip4p for tip4p
3 out of 51 complex tests FAILED
FAILED. Check checkpot.out (4 errors) file(s) in nb_kernel_ElecCoul_VdwCSTab_GeomP1P1 for nb_kernel_ElecCoul_VdwCSTab_GeomP1P1
FAILED. Check checkpot.out (4 errors), checkforce.out (9 errors) file(s) in nb_kernel_ElecCoul_VdwCSTab_GeomW3P1 for nb_kernel_ElecCoul_VdwCSTab_GeomW3P1
FAILED. Check checkpot.out (4 errors), checkforce.out (453 errors) file(s) in nb_kernel_ElecCoul_VdwCSTab_GeomW3W3 for nb_kernel_ElecCoul_VdwCSTab_GeomW3W3
FAILED. Check checkpot.out (4 errors), checkforce.out (12 errors) file(s) in nb_kernel_ElecCoul_VdwCSTab_GeomW4P1 for nb_kernel_ElecCoul_VdwCSTab_GeomW4P1
FAILED. Check checkpot.out (4 errors), checkforce.out (420 errors) file(s) in nb_kernel_ElecCoul_VdwCSTab_GeomW4W4 for nb_kernel_ElecCoul_VdwCSTab_GeomW4W4
FAILED. Check checkpot.out (12 errors), checkforce.out (32 errors) file(s) in nb_kernel_ElecCSTab_VdwCSTab_GeomW4P1 for nb_kernel_ElecCSTab_VdwCSTab_GeomW4P1
FAILED. Check checkpot.out (2 errors) file(s) in nb_kernel_ElecEw_VdwCSTab_GeomP1P1 for nb_kernel_ElecEw_VdwCSTab_GeomP1P1
FAILED. Check checkpot.out (4 errors), checkforce.out (15 errors) file(s) in nb_kernel_ElecEw_VdwCSTab_GeomW3P1 for nb_kernel_ElecEw_VdwCSTab_GeomW3P1
FAILED. Check checkpot.out (4 errors), checkforce.out (453 errors) file(s) in nb_kernel_ElecEw_VdwCSTab_GeomW3W3 for nb_kernel_ElecEw_VdwCSTab_GeomW3W3
FAILED. Check checkpot.out (4 errors), checkforce.out (12 errors) file(s) in nb_kernel_ElecEw_VdwCSTab_GeomW4P1 for nb_kernel_ElecEw_VdwCSTab_GeomW4P1
FAILED. Check checkpot.out (4 errors), checkforce.out (420 errors) file(s) in nb_kernel_ElecEw_VdwCSTab_GeomW4W4 for nb_kernel_ElecEw_VdwCSTab_GeomW4W4
FAILED. Check checkpot.out (4 errors), checkforce.out (468 errors) file(s) in nb_kernel_ElecNone_VdwCSTab_GeomP1P1 for nb_kernel_ElecNone_VdwCSTab_GeomP1P1
FAILED. Check checkpot.out (4 errors) file(s) in nb_kernel_ElecRF_VdwCSTab_GeomP1P1 for nb_kernel_ElecRF_VdwCSTab_GeomP1P1
FAILED. Check checkpot.out (4 errors), checkforce.out (9 errors) file(s) in nb_kernel_ElecRF_VdwCSTab_GeomW3P1 for nb_kernel_ElecRF_VdwCSTab_GeomW3P1
FAILED. Check checkpot.out (4 errors), checkforce.out (453 errors) file(s) in nb_kernel_ElecRF_VdwCSTab_GeomW3W3 for nb_kernel_ElecRF_VdwCSTab_GeomW3W3
FAILED. Check checkpot.out (4 errors), checkforce.out (15 errors) file(s) in nb_kernel_ElecRF_VdwCSTab_GeomW4P1 for nb_kernel_ElecRF_VdwCSTab_GeomW4P1
FAILED. Check checkpot.out (4 errors), checkforce.out (426 errors) file(s) in nb_kernel_ElecRF_VdwCSTab_GeomW4W4 for nb_kernel_ElecRF_VdwCSTab_GeomW4W4
17 out of 142 kernel tests FAILED
FAILED. Check checkpot.out (179 errors), checkforce.out (2070 errors) file(s) in coulandvdwsequential_coul for coulandvdwsequential_coul
FAILED. Check checkpot.out (147 errors), checkforce.out (2082 errors) file(s) in coulandvdwsequential_vdw for coulandvdwsequential_vdw
FAILED. Check checkpot.out (160 errors), checkforce.out (2075 errors) file(s) in coulandvdwtogether for coulandvdwtogether
FAILED. Check checkpot.out (58 errors), checkforce.out (20290 errors) file(s) in restraints for restraints
FAILED. Check checkpot.out (25 errors), checkforce.out (2515 errors) file(s) in vdwalone for vdwalone
5 out of 10 freeenergy tests FAILED
All 12 rotation tests PASSED
All 0 extra tests PASSED
All 48 pdb2gmx tests PASSED
All 7 essential dynamics tests PASSED
(from redmine: issue id 2424, created on 2018-02-26 by pszilard, closed on 2018-03-13)
- Changesets:
- Revision a46c96c6 by Berk Hess on 2018-03-05T21:32:31Z:
Work around gcc bug with group kernel tables
The LJ-only interaction tables for the group kernels were incorrectly
copied with the combination of gcc-6, AVX and -O3.
Since this bug replaced -1/(6 r^6), 1/(12 r^-12) by 1/r,-1/(6 r^6)
for odd table indices, this could not cause silent errors.
Fixes #2424
Change-Id: I021d4f2fe81bd635e6f02686118d661af8c444a6
- Uploads: