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re-enable dynamic group support for tally computes

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This commit is contained in:
Axel Kohlmeyer
2022-05-03 11:19:57 -04:00
parent 89deab6a3e
commit e7153d30c8
7 changed files with 3 additions and 7 deletions
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4
doc/src/compute_tally.rst
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@ -198,7 +198,9 @@ 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.
When used with dynamic groups, a :doc:`run 0 <run>` command needs to
be inserted in order to initialize the dynamic groups before accessing
the computes.
Related commands
""""""""""""""""

1
src/TALLY/compute_force_tally.cpp
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@ -39,7 +39,6 @@ ComputeForceTally::ComputeForceTally(LAMMPS *lmp, int narg, char **arg) : Comput
vector_flag = 0;
peratom_flag = 1;
timeflag = 1;
dynamic_group_allow = 0;
comm_reverse = size_peratom_cols = 3;
extscalar = 1;

1
src/TALLY/compute_heat_flux_tally.cpp
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@ -37,7 +37,6 @@ ComputeHeatFluxTally::ComputeHeatFluxTally(LAMMPS *lmp, int narg, char **arg) :
vector_flag = 1;
timeflag = 1;
dynamic_group_allow = 0;
comm_reverse = 7;
extvector = 1;

1
src/TALLY/compute_heat_flux_virial_tally.cpp
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@ -40,7 +40,6 @@ ComputeHeatFluxVirialTally::ComputeHeatFluxVirialTally(LAMMPS *lmp, int narg, ch
vector_flag = 0;
peratom_flag = 1;
timeflag = 1;
dynamic_group_allow = 0;
comm_reverse = size_peratom_cols = 3;
extscalar = 1;

1
src/TALLY/compute_pe_mol_tally.cpp
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@ -36,7 +36,6 @@ ComputePEMolTally::ComputePEMolTally(LAMMPS *lmp, int narg, char **arg) : Comput
vector_flag = 1;
size_vector = 4;
timeflag = 1;
dynamic_group_allow = 0;
extvector = 1;
peflag = 1; // we need Pair::ev_tally() to be run

1
src/TALLY/compute_pe_tally.cpp
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@ -38,7 +38,6 @@ ComputePETally::ComputePETally(LAMMPS *lmp, int narg, char **arg) : Compute(lmp,
vector_flag = 0;
peratom_flag = 1;
timeflag = 1;
dynamic_group_allow = 0;
comm_reverse = size_peratom_cols = 2;
extscalar = 1;

1
src/TALLY/compute_stress_tally.cpp
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@ -39,7 +39,6 @@ ComputeStressTally::ComputeStressTally(LAMMPS *lmp, int narg, char **arg) : Comp
vector_flag = 0;
peratom_flag = 1;
timeflag = 1;
dynamic_group_allow = 0;
comm_reverse = size_peratom_cols = 6;
extscalar = 0;