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lammps
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roll back ineffective changes and add zeroing of allocated storage

This commit is contained in:
Axel Kohlmeyer 2019-04-06 11:22:22 -04:00
parent efa8c8d58b
commit d6a12f6c3e
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GPG Key ID: D9B44E93BF0C375A
1 changed files with 4 additions and 2 deletions
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6
src/USER-REAXC/pair_reaxc.cpp
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@ -73,12 +73,13 @@ PairReaxC::PairReaxC(LAMMPS *lmp) : Pair(lmp)
one_coeff = 1;
manybody_flag = 1;
ghostneigh = 1;
no_virial_fdotr_compute = 1;
system = (reax_system *)
memory->smalloc(sizeof(reax_system),"reax:system");
memset(system,0,sizeof(reax_system));
control = (control_params *)
memory->smalloc(sizeof(control_params),"reax:control");
memset(control,0,sizeof(control_params));
data = (simulation_data *)
memory->smalloc(sizeof(simulation_data),"reax:data");
workspace = (storage *)
@ -88,6 +89,7 @@ PairReaxC::PairReaxC(LAMMPS *lmp) : Pair(lmp)
memset(lists,0,LIST_N * sizeof(reax_list));
out_control = (output_controls *)
memory->smalloc(sizeof(output_controls),"reax:out_control");
memset(out_control,0,sizeof(output_controls));
mpi_data = (mpi_datatypes *)
memory->smalloc(sizeof(mpi_datatypes),"reax:mpi");
@ -512,7 +514,7 @@ void PairReaxC::compute(int eflag, int vflag)
evdwl = ecoul = 0.0;
ev_init(eflag,vflag);
if (vflag_either) control->virial = 1;
if (vflag_global) control->virial = 1;
else control->virial = 0;
system->n = atom->nlocal; // my atoms