Arik Cohen wrote:
Dear users,
I'll be most thankful if someone could give me an example as how to
restart a MD simulation that is been fragmented into several sections. I
have tried several flags according to the manual with no success. Every
time a different problem emerges, i.e. either the simulation get stuck
and a massage such as, npme is different for the current and previous
run, or .tpr file can not be found and so on.
The general spirit of the simulation is as follows:
void ScaffHandler::MD(double SimTime)
{
....
system("grompp -f MDP/runmd.mdp -p topol.top -c pr.gro -o run.tpr");
system("mdrun -v -deffnm run");
....
while(SimuTime < SimTime)
{
system("mdrun -cpi run.tpr -v -deffnm run");
This command is malformed. -cpi expects a checkpoint file, and you're
supplying a run input file. See mdrun -h.
Mark
SimuTime += 0.001;
...
}
....
}
Thanks allot
Arik
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