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

This commit is contained in:
Axel Kohlmeyer
2019-06-18 00:14:48 -04:00
parent 995b6b31a2
commit 81cdce9b04
6 changed files with 7 additions and 0 deletions

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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

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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;

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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;

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@ -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

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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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@ -41,6 +41,7 @@ ComputeStressTally::ComputeStressTally(LAMMPS *lmp, int narg, char **arg) :
vector_flag = 0;
peratom_flag = 1;
timeflag = 1;
dynamic_group_allow = 0;
comm_reverse = size_peratom_cols = 6;
extscalar = 0;