Unverified Commit 81cdce9b authored by Axel Kohlmeyer's avatar Axel Kohlmeyer
Browse files

flag and document that USER-TALLY computes are not compatible with dynamic groups

parent 995b6b31

doc/src/compute_tally.txt

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Changes for doc/src/compute_tally.txt: 2 added lines, 0 removed lines.
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@@ -88,6 +88,8 @@ potentials only include the pair potential portion of the EAM 
interaction when used by this compute, not the embedding term.  Also

bonded or Kspace interactions do not contribute to this compute.



The computes in this package are not compatible with dynamic groups.



[Related commands:]



{compute group/group}_compute_group_group.html, {compute

src/USER-TALLY/compute_force_tally.cpp

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Changes for src/USER-TALLY/compute_force_tally.cpp: 1 added line, 0 removed lines.
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@@ -41,6 +41,7 @@ ComputeForceTally::ComputeForceTally(LAMMPS *lmp, int narg, char **arg) : 
  vector_flag = 0;

  peratom_flag = 1;

  timeflag = 1;

  dynamic_group_allow = 0;



  comm_reverse = size_peratom_cols = 3;

  extscalar = 1;

src/USER-TALLY/compute_heat_flux_tally.cpp

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Changes for src/USER-TALLY/compute_heat_flux_tally.cpp: 1 added line, 0 removed lines.
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@@ -38,6 +38,7 @@ ComputeHeatFluxTally::ComputeHeatFluxTally(LAMMPS *lmp, int narg, char **arg) : 


  vector_flag = 1;

  timeflag = 1;

  dynamic_group_allow = 0;



  comm_reverse = 7;

  extvector = 1;

src/USER-TALLY/compute_pe_mol_tally.cpp

+1 −0
Changes for src/USER-TALLY/compute_pe_mol_tally.cpp: 1 added line, 0 removed lines.
Original line number Diff line number Diff line
@@ -39,6 +39,7 @@ ComputePEMolTally::ComputePEMolTally(LAMMPS *lmp, int narg, char **arg) : 
  vector_flag = 1;

  size_vector = 4;

  timeflag = 1;

  dynamic_group_allow = 0;



  extvector = 1;

  peflag = 1;                   // we need Pair::ev_tally() to be run

src/USER-TALLY/compute_pe_tally.cpp

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Changes for src/USER-TALLY/compute_pe_tally.cpp: 1 added line, 0 removed lines.
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@@ -40,6 +40,7 @@ ComputePETally::ComputePETally(LAMMPS *lmp, int narg, char **arg) : 
  vector_flag = 0;

  peratom_flag = 1;

  timeflag = 1;

  dynamic_group_allow = 0;



  comm_reverse = size_peratom_cols = 2;

  extscalar = 1;

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