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Can I start parallel run of LAMMPS from inside a C++ code. Is it possible to compile my code and then do mpirun with my compiled code. I also have one system command inside the code, which starts parallel instances of LAMMPS with mpirun.

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  • $\begingroup$ This should be possible in principle. Do you have a deeper question? $\endgroup$
    – Bill Barth
    Commented Jun 9, 2015 at 20:55
  • $\begingroup$ @BillBarth Yeah it should be possible but it is not working. My code looks like this: Main(){ .....MPI_BARRIER If(id of processor = 0 ) then do system (mpirun -np 16 -f {Nodelist} ./lammps)}}. This is happenning in main and I am submitting my job as mpirun -np 16 ./a.out, where a.out is exe $\endgroup$
    – user1313321
    Commented Jun 10, 2015 at 19:28
  • $\begingroup$ You can't run mpirun from a job that is already running in parallel. If you run mpirun -np 16 ./a.out, then you already have 16 instances of main() running, so all you need to do is calling the LAMMPS executable directly from each of these instances of main(). $\endgroup$
    – Wolfgang Bangerth
    Commented Jun 11, 2015 at 11:44

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Look at https://github.com/jeffhammond/HPCInfo/blob/master/docs/LAMMPS.mediawiki and https://github.com/awlange/lammps_ensembles. We did exactly this for the purpose of umbrella sampling etc.

Interface to PLUMED worked, among other things.

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