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Replace a few more 2s with VIRIAL_FDOTR

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This commit is contained in:
Richard Berger
2020-11-16 16:36:06 -05:00
parent f6a1352be3
commit 35035189e6
8 changed files with 8 additions and 8 deletions
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2
src/KOKKOS/dihedral_charmm_kokkos.cpp
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@ -76,7 +76,7 @@ void DihedralCharmmKokkos<DeviceType>::compute(int eflag_in, int vflag_in)
// insure pair->ev_tally() will use 1-4 virial contribution
if (weightflag && vflag_global == 2)
if (weightflag && vflag_global == VIRIAL_FDOTR)
force->pair->vflag_either = force->pair->vflag_global = 1;
// reallocate per-atom arrays if necessary

2
src/MOLECULE/bond_quartic.cpp
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@ -63,7 +63,7 @@ void BondQuartic::compute(int eflag, int vflag)
// insure pair->ev_tally() will use 1-4 virial contribution
if (vflag_global == 2)
if (vflag_global == VIRIAL_FDOTR)
force->pair->vflag_either = force->pair->vflag_global = 1;
double **cutsq = force->pair->cutsq;

2
src/MOLECULE/dihedral_charmm.cpp
View File

@ -79,7 +79,7 @@ void DihedralCharmm::compute(int eflag, int vflag)
// insure pair->ev_tally() will use 1-4 virial contribution
if (weightflag && vflag_global == 2)
if (weightflag && vflag_global == VIRIAL_FDOTR)
force->pair->vflag_either = force->pair->vflag_global = 1;
double **x = atom->x;

2
src/MOLECULE/dihedral_charmmfsw.cpp
View File

@ -82,7 +82,7 @@ void DihedralCharmmfsw::compute(int eflag, int vflag)
// insure pair->ev_tally() will use 1-4 virial contribution
if (weightflag && vflag_global == 2)
if (weightflag && vflag_global == VIRIAL_FDOTR)
force->pair->vflag_either = force->pair->vflag_global = 1;
double **x = atom->x;

2
src/USER-INTEL/dihedral_charmm_intel.cpp
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@ -91,7 +91,7 @@ void DihedralCharmmIntel::compute(int eflag, int vflag,
// insure pair->ev_tally() will use 1-4 virial contribution
if (weightflag && vflag_global == 2)
if (weightflag && vflag_global == VIRIAL_FDOTR)
force->pair->vflag_either = force->pair->vflag_global = 1;
if (evflag) {

2
src/USER-MOFFF/angle_cosine_buck6d.cpp
View File

@ -72,7 +72,7 @@ void AngleCosineBuck6d::compute(int eflag, int vflag)
// insure pair->ev_tally() will use 1-3 virial contribution
if (vflag_global == 2)
if (vflag_global == VIRIAL_FDOTR)
force->pair->vflag_either = force->pair->vflag_global = 1;
double **x = atom->x;

2
src/USER-OMP/bond_quartic_omp.cpp
View File

@ -45,7 +45,7 @@ void BondQuarticOMP::compute(int eflag, int vflag)
// insure pair->ev_tally() will use 1-4 virial contribution
if (vflag_global == 2)
if (vflag_global == VIRIAL_FDOTR)
force->pair->vflag_either = force->pair->vflag_global = 1;
const int nall = atom->nlocal + atom->nghost;

2
src/USER-OMP/dihedral_charmm_omp.cpp
View File

@ -49,7 +49,7 @@ void DihedralCharmmOMP::compute(int eflag, int vflag)
// insure pair->ev_tally() will use 1-4 virial contribution
if (weightflag && vflag_global == 2)
if (weightflag && vflag_global == VIRIAL_FDOTR)
force->pair->vflag_either = force->pair->vflag_global = 1;
const int nall = atom->nlocal + atom->nghost;