GROMACS version: 2024.1
GROMACS modification: No
Hi,
I am following Density-fit tutorial with same Gromacs version as tutorial.
However, production run with start.gro (pre-equilibrated structure) is failing at mdrun step.
Earlier threads suggest this error might occur in case of improperly equilibrated system, however this system is already equilibrated. To make sure, equilibration is not issue, I re-equilibrated system and regenerated transformation coordinates with rigidbodyfit, still simulation crashes.
Command line:
gmx_mpi mdrun -deffnm df -v -pin on -ntomp 4
Error:
Program: gmx mdrun, version 2024.1
Source file: src/gromacs/gpu_utils/devicebuffer.cuh (line 111)
Function: freeDeviceBuffer<gmx::BasicVector<float>*>(gmx::BasicVector<float>**)::<lambda()>
Assertion failed:
Condition: stat == cudaSuccess
Freeing of the device buffer failed. CUDA error #700
(cudaErrorIllegalAddress): an illegal memory access was encountered.
For more information and tips for troubleshooting, please check the GROMACS
website at https://manual.gromacs.org/current/user-guide/run-time-errors.html
Best,
Mandar