- edited description
Parallel versions of MD engines
Issue #9
resolved
So which are the parallel versions of simulation engines that we should use, for the different combinations of workflows & architectures?
Does each of the following executables then run in parallel in the respective HPC - if not please, do correct it and point out the executable that runs in parallel.
Amber:
- On Archer -> pmemd.MPI
- On Bluewaters -> sander
- On Stampede -> /opt/apps/intel13/mvapich2_1_9/amber/12.0/bin/sander
Gromacs:
- On Archer -> gmx mdrun
- On Bluewaters -> gmx mdrun
- On Stampede -> mdrun_mpi
In addition, what other action should be taken so as to have the simulation tasks run in parallel - is the "uses_mpi" : True the only step to be taken in this respect?
Thanks.
Comments (2)
-
reporter -
- changed status to resolved
- Log in to comment