Mdrun 2024Seqmentation fault%

GROMACS version: 2021.4-Ubuntu-2021.4-2
GROMACS modification: Yes/No
Here post your question
command : gmx mdrun -s nonequil.tpr -deffnm nonequil -dhdl dgdl.xvg -v -nice 0

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GROMACS: gmx mdrun, version 2021.4-Ubuntu-2021.4-2
Executable: /usr/bin/gmx
Data prefix: /usr
Working dir: /home/lynn/ds04/project-sfGFP/alchemical/template_protein/forward/unequil/frame1
Command line:
gmx mdrun -s nonequil.tpr -deffnm nonequil -dhdl dgdl.xvg -v -nice 0

Authorization required, but no authorization protocol specified

Back Off! I just backed up nonequil.log to ./#nonequil.log.1#
Compiled SIMD: SSE4.1, but for this host/run AVX2_256 might be better (see
Reading file nonequil.tpr, VERSION 2021.4-Ubuntu-2021.4-2 (single precision)
Changing nstlist from 10 to 100, rlist from 1.2 to 1.2

Using 32 MPI threads
Using 1 OpenMP thread per tMPI thread

starting mdrun ‘PMX MODEL in water’
500000 steps, 1000.0 ps.
step 25400, will finish Sat Jan 20 14:01:21 2024Segmentation fault (core dumped)

Hi, I used mdrun to calculate the free energy after using trjconv extract snapshots. But It shows this error, Anyone have ideas about this error? Thanks!

My guess is that something is unstable in your setup, but you should never get a segmentation fault. Note that you are not using version 2024 as stated in the title.

Could you try with the latest release, 2023.3, and report if the issue is still present?