On Wed, Jan 08, 2025, Munazzah Fatima Ansari via AMBER wrote:
>
>I am running an H-REMD simulation using pmemd.cuda.MPI from the
>Amber22 package. The simulation is running, but the output files are
>being generated only up to this point given below:
It might help to run a short simulation with ntpr=1. That might indicate
whether the first step gets run or not.
Giving the actual command you used (including mpirun, the name of the
executable and the command-line arguments) might also help. If you have run
REMD calculations before, look carefully at what is different now from what
you have done before. If not, compare your inputs to the "rem_*" examples
in the test folder, e.g. in $AMBERHOME/test/rem_wat.
...good luck...dac
_______________________________________________
AMBER mailing list
AMBER.ambermd.org
http://lists.ambermd.org/mailman/listinfo/amber
Received on Wed Jan 08 2025 - 08:30:02 PST
