GROMACS version:2023
GROMACS modification: Yes/No
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Im running a small peptide simulation in water, peptide is a random coil. After 93 ns simulation is not updating, i checked both log files and xtc files and found that even after running for 24 hrs it is not going further. (mdp is set for 1000 ns.)
i have restarted the simulation with bigger box size, still same issue
What are the last lines in the log file and stdout and stderr?
it shows :step 22490600, will finish Tue Mar 12 12:58:42 2024
step 22490700, will finish Tue Mar 12 12:58:42 2024imb F 6% pme/F 0.80
step 22490800, will finish Tue Mar 12 12:58:42 2024
step 22490900, will finish Tue Mar 12 12:58:42 2024imb F 6% pme/F 0.80
step 22491000, will finish Tue Mar 12 12:58:42 2024
step 22491100, will finish Tue Mar 12 12:58:42 2024imb F 7% pme/F 0.79
step 22491200, will finish Tue Mar 12 12:58:42 2024
step 22491300, will finish Tue Mar 12 12:58:42 2024imb F 5% pme/F 0.79
I have restart the simulation with -cpi flag it continues. but why it occur?