GROMACS version: 2023.1
GROMACS modification: No
Hi everyone,
I am running some benchmarks (82k atoms, protein in membrane surrounded by water, 2 fs time step) and some systems of interest using “gmx mdrun -s benchMEM.tpr -v -nsteps -1 -maxh 1.0 -resethway” calculation starts running well after a couple of minutes I got:
…
Running on 1 node with total 24 cores, 32 processing units, 1 compatible GPU
Hardware detected on host:
CPU info:
Vendor: Intel
Brand: 13th Gen Intel(R) Core™ i9-13900K
Family: 6 Model: 183 Stepping: 1
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 sha sse2 sse3 sse4.1 sse4.2 ssse3 tdt x2apic
Hardware topology: Basic
Packages, cores, and logical processors:
[indices refer to OS logical processors]
Package 0: [ 0 1] [ 2 3] [ 4 5] [ 6 7] [ 8 9] [ 10 11] [ 12 13] [ 14 15] [ 16] [ 17] [ 18] [ 19] [ 20] [ 21] [ 22] [ 23] [ 24] [ 25] [ 26] [ 27] [ 28] [ 29] [ 30] [ 31]
CPU limit set by OS: -1 Recommended max number of threads: 32
GPU info:
Number of GPUs detected: 1
#0: NVIDIA NVIDIA GeForce RTX 3060, compute cap.: 8.6, ECC: no, stat: compatible
…
…
Program: gmx mdrun, version 2023.1
Source file: src/gromacs/gpu_utils/cudautils.cuh (line 190)
Fatal error:
Unexpected cudaStreamQuery failure. CUDA error #719 (cudaErrorLaunchFailure):
unspecified launch failure.
I have already tried recompiling with the latest version of GPU drivers getting the same error.
I appreciate it if someone recognizes and can help me with any solution to this error.