error when updating MSST algorithm

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1

Hi All,

I’m attempting to update the MSST shock compression simulation algorithm (fix_msst.cpp), and I’m running into an issue with the potential energy compute. The update requires that the potential energy be tallied every MD time step, even if thermo >1 in the input file. As a result, in fix_msst.cpp I set at every timestep: update->eflag_global = update->ntimestep;. However, the various elements of the potential energy (force->pair->eng_vdwl, force->bond->energy, etc.) are only updated every thermo timesteps, regardless. What’s the best work around for this issue? What’s the flag to force force->pair->eng_vdwl to update every timestep?

Thanks,

Nir

2

What’s the flag to force force->pair->eng_vdwl to update every timestep?

See how fix_np.cpp does this by making this call:

    pressure->addstep(update->ntimestep+1);

to the pressure compute every step.

If you make a similar call to the potential energy
compute, that is what will force energy to be
tallied by the pair style on the next step.

Steve