Hello,
I am trying to make the maximum force components on a group called indenter dump every 40 timesteps, and I am having issues making this work. The group indenter uses the AIREBO potential. I do not want the force dumped on every single atom, I am looking for the maximum value of fx fy and fz on the whole atomic group, similar to what the fix indent command could give. What command(s) could I use to efficiently output one value of x,y,z for the whole group per timestep? These are the relevant bits of my code so far:
compute force indenter property/atom fx fy fz
# compute max force
compute 7 all reduce max c_force[1]
compute 8 all reduce max c_force[2]
compute 9 all reduce max c_force[3]
# dump
dump max_force_dump all custom 40 max_force.dat id c_force[1] c_force[2] c_force[3]
Thanks,
Matthew
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Fix indent provides access to the total force, not the maximum. That is a more meaningful value, anyway.
This cannot work. You cannot output scalar properties with a custom dump, only per-atom properties. Instead you must output those via a custom thermo style or fix print or dump styles yaml or netcdf (which require those properties to also be output as custom thermo output).