Regression test failure

User discussions
1

GROMACS version 2023.1

Dear GROMACS forum I having an issue with the regression tests following a test install of GROMACS 2023.1 on Ubuntu 22.04.02 LTS on a basic desktop. The installation step has worked without a hitch the output from gmx mdrun -version is pasted below. During the regression tests 3 of them fail

84 regressiontests/complex (Failed)
85 regressiontests/freeenergy (Failed)
86 regressiontests/rotation (Failed)

but the essentialdynamics worked okay

I’ve test a install built just for CPU and also tried GROMACs 2023 but have the same problem. Any suggestions ?

Output from gmx mdrun -version
GROMACS version: 2023.1
Precision: mixed
Memory model: 64 bit
MPI library: thread_mpi
OpenMP support: enabled (GMX_OPENMP_MAX_THREADS = 128)
GPU support: CUDA
NB cluster size: 8
SIMD instructions: AVX2_256
CPU FFT library: fftw-3.3.8-sse2-avx
GPU FFT library: cuFFT
Multi-GPU FFT: none
RDTSCP usage: enabled
TNG support: enabled
Hwloc support: disabled
Tracing support: disabled
C compiler: /usr/bin/cc GNU 11.3.0
C compiler flags: -fexcess-precision=fast -funroll-all-loops -mavx2 -mfma -Wno-missing-field-initializers -O3 -DNDEBUG
C++ compiler: /usr/bin/c++ GNU 11.3.0
C++ compiler flags: -fexcess-precision=fast -funroll-all-loops -mavx2 -mfma -Wno-missing-field-initializers -Wno-cast-function-type-strict -fopenmp -O3 -DNDEBUG
BLAS library: External - detected on the system
LAPACK library: External - detected on the system
CUDA compiler: /usr/local/cuda/bin/nvcc nvcc: NVIDIA (R) Cuda compiler driver;Copyright (c) 2005-2023 NVIDIA Corporation;Built on Mon_Apr__3_17:16:06_PDT_2023;Cuda compilation tools, release 12.1, V12.1.105;Build cuda_12.1.r12.1/compiler.32688072_0
CUDA compiler flags:-std=c++17;–generate-code=arch=compute_50,code=sm_50;–generate-code=arch=compute_52,code=sm_52;–generate-code=arch=compute_60,code=sm_60;–generate-code=arch=compute_61,code=sm_61;–generate-code=arch=compute_70,code=sm_70;–generate-code=arch=compute_75,code=sm_75;–generate-code=arch=compute_80,code=sm_80;–generate-code=arch=compute_86,code=sm_86;–generate-code=arch=compute_89,code=sm_89;–generate-code=arch=compute_90,code=sm_90;-Wno-deprecated-gpu-targets;–generate-code=arch=compute_53,code=sm_53;–generate-code=arch=compute_80,code=sm_80;-use_fast_math;-Xptxas;-warn-double-usage;-Xptxas;-Werror;-D_FORCE_INLINES;-fexcess-precision=fast -funroll-all-loops -mavx2 -mfma -Wno-missing-field-initializers -Wno-cast-function-type-strict -fopenmp -O3 -DNDEBUG
CUDA driver: 12.10
CUDA runtime: 12.10

2

Do the tests pass without GPU (e.g. build with -DGMX_GPU=off or just run CUDA_VISIBLE_DEVICES="" make check)?

3

I tried this (fewer individual tests are run under each complex and free energy) but they are alll fail as well as the 12 in “rotation” . Reading the checkpot.out file i’m not really seeing anything untoward:

comparing energy file …/gromacs-2023.1/build-gpu/tests/regressiontests2023.1/complex/acetonitrilRF/reference_s.edr and ener.edr

There are 32 terms in the energy files

There are 4 terms to compare in the energy files

Files read successfully

Any other ideas ?

4

Can you please post the complete output and ideally the error from the failed tests, e.g. if the output suggests that “complex/dd121” failed, share the respective .out /.err files from “tests/complex/dd121”.

Cheers,
Szilárd