Unverified Commit 2dea4eb0 authored by Axel Kohlmeyer's avatar Axel Kohlmeyer Committed by GitHub
Browse files

Merge pull request #1513 from akohlmey/user-tally-vs-hybrid 

Make USER-TALLY compute styles compatible with hybrid pair styles
parents 5d73b079 e73b34a5

src/USER-TALLY/README

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@@ -21,7 +21,7 @@ The person who created this package is Axel Kohlmeyer (akohlmey@gmail.com) 
at Temple University with a little help and inspiration from

Loris Ercole (SISSA/ISAS Trieste), who contributed compute heat/flux/tally.



Additional contributed compute style for this package are welcome.

Additional contributed compute styles for this package are welcome.

Please contact Axel, if you have questions about the implementation.

src/USER-TALLY/compute_force_tally.cpp

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@@ -85,6 +85,11 @@ void ComputeForceTally::init() 


void ComputeForceTally::pair_setup_callback(int, int)

{

  // run setup only once per time step.

  // we may be called from multiple pair styles



  if (did_setup == update->ntimestep) return;



  const int ntotal = atom->nlocal + atom->nghost;



  // grow per-atom storage, if needed

src/USER-TALLY/compute_heat_flux_tally.cpp

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@@ -87,6 +87,11 @@ void ComputeHeatFluxTally::init() 
/* ---------------------------------------------------------------------- */

void ComputeHeatFluxTally::pair_setup_callback(int, int)

{

  // run setup only once per time step.

  // we may be called from multiple pair styles



  if (did_setup == update->ntimestep) return;



  const int ntotal = atom->nlocal + atom->nghost;



  // grow per-atom storage, if needed

src/USER-TALLY/compute_pe_mol_tally.cpp

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@@ -82,6 +82,11 @@ void ComputePEMolTally::init() 


void ComputePEMolTally::pair_setup_callback(int, int)

{

  // run setup only once per time step.

  // we may be called from multiple pair styles



  if (did_setup == update->ntimestep) return;



  etotal[0] = etotal[1] = etotal[2] = etotal[3] = 0.0;

  did_setup = update->ntimestep;

}

src/USER-TALLY/compute_pe_tally.cpp

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@@ -84,6 +84,11 @@ void ComputePETally::init() 


void ComputePETally::pair_setup_callback(int, int)

{

  // run setup only once per time step.

  // we may be called from multiple pair styles



  if (did_setup == update->ntimestep) return;



  const int ntotal = atom->nlocal + atom->nghost;



  // grow per-atom storage, if needed

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