GROMACS version: 2018.4
GROMACS modification: no
Dear all,
Because of an upgrade/cleanup on our cluster, I had to switch from version 2016 to version 2018. Version 2020 is no option due to the type of potentials we use in our forcefield.
Previously, running version 2016, everything worked fine. I would start a simulation, and after the maximum time expired, I resubmitted it with a .cpt file, and it would continue. But now I get an error:
Fatal error:
The input requested -1 steps, however the checkpoint file has already reached step 30060. The simulation will not proceed, because either your simulation is already complete, or your combination of input files don’t match.
The script I run initially:
gmx grompp -f EM.mdp -c NPC.pdb -r NPC.pdb -n NPC.ndx -p NPC.top -o EM_NPC.tpr -maxwarn 4
srun gmx_mpi mdrun -s EM_NPC.tpr -o EM_NPC.trr -c EM_NPC.pdb -g EM_NPC.log -e EM_NPC.edr -v -tableb table_*.xvg -maxh 0.5
gmx grompp -f EQ_short.mdp -o EQ_NPC.tpr -c EM_NPC.pdb -r EM_NPC.pdb -p NPC.top -n NPC.ndx -maxwarn 4
srun gmx_mpi mdrun -s EQ_NPC.tpr -o EQ_NPC.trr -c EQ_NPC.pdb -g EQ_NPC.log -e EQ_NPC.edr -v -tableb table_*.xvg
gmx grompp -f MD_short.mdp -o MD_NPC.tpr -c EQ_NPC.pdb -r EQ_NPC.pdb -p NPC.top -n NPC.ndx -maxwarn 4
srun gmx_mpi mdrun -cpo MD_NPC.cpt -s MD_NPC.tpr -o MD_NPC.trr -c MD_NPC.pdb -g MD_NPC.log -e MD_NPC.edr -x MD_NPC.xtc -v -tableb table_*.xvg
Then to resubmit, I will run this line of code.
srun gmx_mpi mdrun -cpi MD_NPC.cpt -cpo MD_NPC.cpt -s MD_NPC.tpr -o MD_NPC.trr -c MD_NPC.pdb -g MD_NPC.log -e MD_NPC.edr -x MD_NPC.xtc -v -tableb table_*.xvg
Does somebody know where this kind of error comes from?
Thanks in advance.