GROMACS version:
GROMACS modification: Yes/No
I am trying to simulate a model system I have modelled myself. The steps till NVT-equilibration are running fine. But when trying to do npt equilibration its throwing error like
step 600: timed with pme grid 128 128 128, coulomb cutoff 2.100: 4641.1 M-cycles
step 800: timed with pme grid 112 112 112, coulomb cutoff 2.272: 5541.5 M-cycles
step 1000: timed with pme grid 120 120 120, coulomb cutoff 2.120: 4874.3 M-cycles
Constraint error in algorithm Lincs at step 1076
Wrote pdb files with previous and current coordinates
Constraint error in algorithm Lincs at step 1078
Wrote pdb files with previous and current coordinates
Constraint error in algorithm Lincs at step 1079
Wrote pdb files with previous and current coordinates
Program: gmx mdrun, version 2022.3
Source file: src/gromacs/gpu_utils/cudautils.cuh (line 190)
Fatal error:
Unexpected cudaStreamQuery failure. CUDA error #700 (cudaErrorIllegalAddress):
an illegal memory access was encountered.
I made some changes, the error was gone but the equilibration stops at 0 checkpoint.
Can someone throw some insights please.