Unverified Commit 16f66dc5 authored by Axel Kohlmeyer's avatar Axel Kohlmeyer
Browse files

error out when per-atom stress is requested for bonded interactions with USER-INTEL

parent 61483da5

src/USER-INTEL/angle_charmm_intel.cpp

+2 −0
Original line number Diff line number Diff line
@@ -79,6 +79,8 @@ void AngleCharmmIntel::compute(int eflag, int vflag, 
                               const ForceConst<flt_t> &fc)

{

  ev_init(eflag,vflag);

  if (vflag_atom)

    error->all(FLERR,"USER-INTEL package does not support per-atom stress");



  if (evflag) {

    if (vflag && !eflag) {

src/USER-INTEL/angle_harmonic_intel.cpp

+2 −0
Original line number Diff line number Diff line
@@ -79,6 +79,8 @@ void AngleHarmonicIntel::compute(int eflag, int vflag, 
                               const ForceConst<flt_t> &fc)

{

  ev_init(eflag,vflag);

  if (vflag_atom)

    error->all(FLERR,"USER-INTEL package does not support per-atom stress");



  if (evflag) {

    if (vflag && !eflag) {

src/USER-INTEL/bond_fene_intel.cpp

+2 −0
Original line number Diff line number Diff line
@@ -75,6 +75,8 @@ void BondFENEIntel::compute(int eflag, int vflag, 
                                const ForceConst<flt_t> &fc)

{

  ev_init(eflag,vflag);

  if (vflag_atom)

    error->all(FLERR,"USER-INTEL package does not support per-atom stress");



  if (evflag) {

    if (vflag && !eflag) {

src/USER-INTEL/bond_harmonic_intel.cpp

+2 −0
Original line number Diff line number Diff line
@@ -75,6 +75,8 @@ void BondHarmonicIntel::compute(int eflag, int vflag, 
                                const ForceConst<flt_t> &fc)

{

  ev_init(eflag,vflag);

  if (vflag_atom)

    error->all(FLERR,"USER-INTEL package does not support per-atom stress");



  if (evflag) {

    if (vflag && !eflag) {

src/USER-INTEL/dihedral_charmm_intel.cpp

+2 −0
Original line number Diff line number Diff line
@@ -85,6 +85,8 @@ void DihedralCharmmIntel::compute(int eflag, int vflag, 
                                  const ForceConst<flt_t> &fc)

{

  ev_init(eflag,vflag);

  if (vflag_atom)

    error->all(FLERR,"USER-INTEL package does not support per-atom stress");



  // insure pair->ev_tally() will use 1-4 virial contribution

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