Dear Lammps users,
I have a critical problem to address and I will be grateful to the community for providing their suggestions.
Following is the pipeline of my task:
- I want to run multiple instances of parallel lammps jobs parallely. Here every lammps job is running with different force field but identical geometry, schedule and number of cores.
- After the jobs finish do some processing and update the force field files.
- Repeat step 1.
I am aware of running serial lammps jobs parallely using pbsdsh (have used quite often) on torque PBS submission system and also GNU parallel (have never used it).
But I couldn’t find anything which can accomplish the aforementioned task. I tried doing it using MPI but that ends setting up recursive MPI call which is not allowed.
If somebody knows some tool to execute this task, I will be grateful.
Thanks,
Ankit
Dear Lammps users,
I have a critical problem to address and I will be grateful to the
community for providing their suggestions.
Following is the pipeline of my task:
1. I want to run multiple instances of parallel lammps jobs parallely.
Here every lammps job is running with different force field but
identical geometry, schedule and number of cores.
2. After the jobs finish do some processing and update the force field
files.
3. Repeat step 1.
I am aware of running serial lammps jobs parallely using pbsdsh (have used
quite often) on torque PBS submission system and also GNU parallel (have
never used it).
But I couldn't find anything which can accomplish the aforementioned task.
I tried doing it using MPI but that ends setting up recursive MPI call
which is not allowed.
If somebody knows some tool to execute this task, I will be grateful.
lammps can do this natively using the -p or -partition command line
switch.
you can then use a world style variable to customize your input for each
partition (aka world).
axel.