Hello,
In previous versions of Votca, I could run lammps in parallel with
<command>mpirun -np 4 lmp -sf opt</command> under the <lammps> option.
However, when I switched to v1.5 just now, it appears lammps is running in
serial with the below script. How can we run parallel lammps from within
the Votca settings.xml?
Thanks.
Josh
<!-- general options for inverse script -->
<inverse>
<kBT>0.62199</kBT>
<!-- use lammps as simulation program -->
<program>lammps</program>
<!-- lammps specific options -->
<lammps>
<command>mpirun -np 4 lmp -sf opt</command>
<script>CG.in</script>
<topol>topol.xml</topol>
<traj>traj.dump</traj>
</lammps>
<map>CG.xml</map>
<initial_configuration>maindir</initial_configuration>
<!-- these files are copied for each new run -->
<filelist>CG.data CG.in topol.xml CG.dump</filelist>
<!-- do so many iterations -->
<iterations_max>50</iterations_max>
<convergence_check>
<type>default</type>
<limit>0.50</limit>
</convergence_check>
<!-- ibm: inverse biltzmann imc: inverse monte carlo -->
<method>ibi</method>
<!-- write log to this file -->
<log_file>inverse.log</log_file>
<!-- write restart step to this file -->
<restart_file>restart_points.log</restart_file>
</inverse>
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