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

This commit is contained in:
Axel Kohlmeyer 2019-03-28 12:38:41 -04:00
parent 61483da58b
commit 16f66dc561
No known key found for this signature in database
GPG Key ID: D9B44E93BF0C375A
10 changed files with 20 additions and 0 deletions
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2
src/USER-INTEL/angle_charmm_intel.cpp
View File

@ -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) {

2
src/USER-INTEL/angle_harmonic_intel.cpp
View File

@ -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) {

2
src/USER-INTEL/bond_fene_intel.cpp
View File

@ -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) {

2
src/USER-INTEL/bond_harmonic_intel.cpp
View File

@ -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) {

2
src/USER-INTEL/dihedral_charmm_intel.cpp
View File

@ -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

2
src/USER-INTEL/dihedral_fourier_intel.cpp
View File

@ -74,6 +74,8 @@ void DihedralFourierIntel::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) {

2
src/USER-INTEL/dihedral_harmonic_intel.cpp
View File

@ -74,6 +74,8 @@ void DihedralHarmonicIntel::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) {

2
src/USER-INTEL/dihedral_opls_intel.cpp
View File

@ -78,6 +78,8 @@ void DihedralOPLSIntel::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) {

2
src/USER-INTEL/improper_cvff_intel.cpp
View File

@ -84,6 +84,8 @@ void ImproperCvffIntel::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) {

2
src/USER-INTEL/improper_harmonic_intel.cpp
View File

@ -85,6 +85,8 @@ void ImproperHarmonicIntel::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) {