Running parallel Lammps withing IBI script

[Joshua Moore]

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>

[Joshua Moore]

Sorry, nevermind on this one.  A system update installed some OMP version of Lammps I didn't realize.