[gmx-users] Can't locate state.cpt for gmx mdrun

Yonatan Zelnik yonatanzelnik at gmail.com
Sat Jul 8 02:00:32 CEST 2017


I am running an energy minimization script that works quite well, except
that I can't find any of the checkpoint files that mdrun is supposed to
provide. I've been looking through the docs for a while, and I can't seem
to find a reason. I have tried the script on multiple systems, and multiple
installations of gromacs (I am using 5.1.4 with MPI).

Here is the mdrun command I am using:

mdrun_sp -v -s em.tpr -o mintraj -g mdlog -c solvated.gro -x solvated_traj
-cpo state.cpt -cpt 1.

The -cpt 1 should give mean that a .cpt file is recorded every minute, but
no file is found in the directory where I run the script from. mdrun works
well otherwise.

I'd appreciate any help.



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