Replies: 3 comments
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You can use gromacs.run.MDrunner. This code is not used that often and the implementation and documentation is not great, I am afraid. But perhaps it's useful for you: You'll have to derive your own class from Lines 283 to 289 in 76ac509 You can provide your full path to Line 289 in 76ac509 Put the names of your mpi-enabled Line 288 in 76ac509 If you need to run some code before or after you can use the Line 291 in 76ac509 Maybe define a class in your own code like this import gromacs.run
class MDrunnerMPI(gromacs.run.MDrunner):
"""Manage running :program:`mdrun` as an MPI multiprocessor job.
"""
mdrun = ("mdrun_mpi", "gmx_mpi mdrun")
mpiexec = "/opt/local/bin/mpiexec" and then use it as mdrun_mpi = MDrunnerMPI(s="md.tpr", deffnm="md") # add mdrun commands here
rc = mdrun_mpi.run(ncores=16) The above basic |
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Thanks, I had figured out the classes to use to override the default one! Your examples are of great help, and maybe this can be inserted in the docs! Thanks again, |
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Glad that this was helpful. I will re-open your issue as a reminder for documentation. |
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Hello,
I went a bit through past issues and the code, but I can't seem to figure out how to change the configuration file so that mdrun gets called with an mpiexec -n prefix.
Can someone help me?
Thanks,
D.
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