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
log).
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!