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modify fix STORE/PERATOM and callers to allow ghost comm

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This commit is contained in:
Steve Plimpton
2023-03-13 17:00:54 -06:00
parent b6756c0319
commit 3815c0ef76
18 changed files with 140 additions and 69 deletions
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src/compute_displace_atom.cpp
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@ -75,7 +75,7 @@ ComputeDisplaceAtom::ComputeDisplaceAtom(LAMMPS *lmp, int narg, char **arg) :
id_fix = utils::strdup(std::string(id) + "_COMPUTE_STORE");
fix = dynamic_cast<FixStorePeratom *>(
modify->add_fix(fmt::format("{} {} STORE/PERATOM 1 3", id_fix, group->names[igroup])));
modify->add_fix(fmt::format("{} {} STORE/PERATOM 3 0 0 1", id_fix, group->names[igroup])));
// calculate xu,yu,zu for fix store array
// skip if reset from restart file