Unverified Commit bcb6e1be authored by Axel Kohlmeyer's avatar Axel Kohlmeyer
Browse files

disable fdotr for virial also for regular pair style reax/c

parent bca7364b

src/USER-OMP/pair_reaxc_omp.cpp

+1 −1
Original line number Diff line number Diff line
@@ -194,7 +194,7 @@ void PairReaxCOMP::compute(int eflag, int vflag) 
  evdwl = ecoul = 0.0;

  ev_init(eflag,vflag);



  if (vflag_global) control->virial = 1;

  if (vflag_either) control->virial = 1;

  else control->virial = 0;



  system->n = atom->nlocal; // my atoms

src/USER-REAXC/pair_reaxc.cpp

+2 −1
Original line number Diff line number Diff line
@@ -73,6 +73,7 @@ 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");
@@ -511,7 +512,7 @@ void PairReaxC::compute(int eflag, int vflag) 
  evdwl = ecoul = 0.0;

  ev_init(eflag,vflag);



  if (vflag_global) control->virial = 1;

  if (vflag_either) control->virial = 1;

  else control->virial = 0;



  system->n = atom->nlocal; // my atoms

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