Memory access fault when running mdrun with the AMD GPU

GROMACS version: 2021.2
Verified release checksum is d91a739522d82c53dc47c2276b9ac5fae3b2119283e84e3a1c7bed8ce741fda2
Precision: mixed
Memory model: 64 bit
MPI library: thread_mpi
OpenMP support: enabled (GMX_OPENMP_MAX_THREADS = 64)
GPU support: OpenCL
SIMD instructions: AVX2_256
FFT library: fftw-3.3.8-sse2-avx-avx2-avx2_128
RDTSCP usage: enabled
TNG support: enabled
Hwloc support: disabled
Tracing support: disabled
C compiler: /usr/bin/cc GNU 9.3.0
C compiler flags: -mavx2 -mfma -Wno-missing-field-initializers -fexcess-precision=fast -funroll-all-loops -O3 -DNDEBUG
C++ compiler: /usr/bin/c++ GNU 9.3.0
C++ compiler flags: -mavx2 -mfma -Wno-missing-field-initializers -fexcess-precision=fast -funroll-all-loops -fopenmp -O3 -DNDEBUG
OpenCL include dir: /opt/rocm/opencl/include
OpenCL library: /opt/rocm/opencl/lib/
OpenCL version: 2.2

Command line:
gmx mdrun -pme gpu -deffnm nvt

Back Off! I just backed up nvt.log to ./#nvt.log.15#
Reading file nvt.tpr, VERSION 2021.2 (single precision)
Changing nstlist from 20 to 100, rlist from 1.223 to 1.349

1 GPU selected for this run.
Mapping of GPU IDs to the 2 GPU tasks in the 1 rank on this node:
PP tasks will do (non-perturbed) short-ranged interactions on the GPU
PP task will update and constrain coordinates on the CPU
PME tasks will do all aspects on the GPU
Using 1 MPI thread
Using 16 OpenMP threads

Back Off! I just backed up nvt.xtc to ./#nvt.xtc.7#

Back Off! I just backed up nvt.edr to ./#nvt.edr.7#
starting mdrun ‘Protein in water’
250000 steps, 500.0 ps.
Memory access fault by GPU node-1 (Agent handle: 0x55a50f7fce00) on address 0x7f70c1a8a000. Reason: Page not present or supervisor privilege.
Aborted (core dumped)

This error occurred when I was running mdrun. OpenCl from rocm have been installed properly so that I can run other applications without error. Is anyone confused by this problem? How to solve it?


this sounds like a bug. Can you please open an issue for this here: and upload all files needed to reproduce the problem?



Thank you very much. This issue has been already moved to Memory access fault when running mdrun with the AMD GPU (#4072) · Issues · GROMACS / GROMACS · GitLab