Sorry, nevermind on this one. A system update installed some OMP version of Lammps I didn't realize.
On Tuesday, October 29, 2019 at 1:50:35 PM UTC-4, Joshua Moore wrote: > 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> > -- You received this message because you are subscribed to the Google Groups "votca" group. To unsubscribe from this group and stop receiving emails from it, send an email to [email protected]. To view this discussion on the web visit https://groups.google.com/d/msgid/votca/ea74fc9c-1f01-41ab-be92-c248af340296%40googlegroups.com.
