Hello,
I am running some very simple SPCE water simulations in VOTCA. I am testing
out IBI.
I have to primary questions:
1. *How do I check the extent of convergence of the IBI?*
This my settings.xml file:
<cg>
<!-- example for a non-bonded interaction entry -->
<non-bonded>
<!-- name of the interaction -->
<name>CG-CG</name>
<!-- types involved in this interaction -->
<type1>Bead1</type1>
<type2>Bead1</type2>
<!-- dimension + grid spacing of tables for calculations -->
<min>0.0</min>
<max>0.9</max>
<step>0.01</step>
<inverse>
<!-- target distribution (rdf) -->
<target>CG-CG.dist.tgt</target>
<lammps>
<!-- name of the table for lammps run -->
<table>CG_CG.pot</table>
<!-- nm to angstrom -->
<scale>10</scale>
<!-- kJ/mol to kcal/mol -->
<y_scale>0.239006</y_scale>
<table_begin>0.20</table_begin>
<table_bins>0.002</table_bins>
</lammps>
</inverse>
</non-bonded>
<!-- general options for inverse script -->
<inverse>
<!-- votca units 300*0.00831451 kJ/mol -->
<kBT>2.47772398</kBT>
<!-- use lammps as simulation program -->
<program>lammps</program>
<!-- lammps specific options -->
<lammps>
<!-- lammps script to run !-->
<script>cg.spce.in</script>
<!-- topology to be used by csg_stat !-->
<topol>cg.spce.data</topol>
<!-- traj file created by lammps !-->
<traj>traj.dump</traj>
</lammps>
<initial_configuration>maindir</initial_configuration>
<!-- these files are copied for each new run -->
<filelist>cg.spce.data cg.spce.in</filelist>
<!-- do so many iterations -->
<iterations_max>300</iterations_max>
<convergence_check>
limit>0.0001</limit>
</convergence_check>
<!-- ibi: inverse biltzmann imc: inverse monte carlo -->
<method>ibi</method>
</inverse>
</cg>
In <inverse> I have plugged <convergence_check> and put a limit of 1e-4,
although, I have no idea how it is being processed by the system.
2. *How do I make sure that LAMMPS is multithreading the process? *
I am running these CG simulations with LAMMPS, and I want to make sure that
I am using all the threads that are available to me. For a usual lammps
simulation, I would do
srun --ntasks=96 lmp_exe -in in.simulation
But how do I translate the above resource allocation to csg_inverse or
csg_fmatch?
Thank you for taking the time to read my question!
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