diff --git a/src/INTEL/pair_airebo_intel.cpp b/src/INTEL/pair_airebo_intel.cpp index 5ea0d3168b..be38bbe418 100644 --- a/src/INTEL/pair_airebo_intel.cpp +++ b/src/INTEL/pair_airebo_intel.cpp @@ -292,8 +292,9 @@ void PairAIREBOIntel::compute( ev_init(eflag,vflag); if (vflag_atom) error->all(FLERR,"INTEL package does not support per-atom stress"); - if (vflag && !vflag_fdotr) - error->all(FLERR,"INTEL package does not support pair_modify nofdotr"); + if (vflag && !vflag_fdotr && force->newton_pair) + error->all(FLERR,"INTEL package does not support pair_modify nofdotr " + "with newton on"); pvector[0] = pvector[1] = pvector[2] = 0.0; diff --git a/src/INTEL/pair_buck_coul_cut_intel.cpp b/src/INTEL/pair_buck_coul_cut_intel.cpp index c67450fbc1..9181b15aae 100644 --- a/src/INTEL/pair_buck_coul_cut_intel.cpp +++ b/src/INTEL/pair_buck_coul_cut_intel.cpp @@ -77,8 +77,9 @@ void PairBuckCoulCutIntel::compute(int eflag, int vflag, ev_init(eflag,vflag); if (vflag_atom) error->all(FLERR,"INTEL package does not support per-atom stress"); - if (vflag && !vflag_fdotr) - error->all(FLERR,"INTEL package does not support pair_modify nofdotr"); + if (vflag && !vflag_fdotr && force->newton_pair) + error->all(FLERR,"INTEL package does not support pair_modify nofdotr " + "with newton on"); const int inum = list->inum; const int nthreads = comm->nthreads; diff --git a/src/INTEL/pair_buck_coul_long_intel.cpp b/src/INTEL/pair_buck_coul_long_intel.cpp index 7c795d5914..fdf78ff5d9 100644 --- a/src/INTEL/pair_buck_coul_long_intel.cpp +++ b/src/INTEL/pair_buck_coul_long_intel.cpp @@ -77,8 +77,9 @@ void PairBuckCoulLongIntel::compute(int eflag, int vflag, ev_init(eflag,vflag); if (vflag_atom) error->all(FLERR,"INTEL package does not support per-atom stress"); - if (vflag && !vflag_fdotr) - error->all(FLERR,"INTEL package does not support pair_modify nofdotr"); + if (vflag && !vflag_fdotr && force->newton_pair) + error->all(FLERR,"INTEL package does not support pair_modify nofdotr " + "with newton on"); const int inum = list->inum; const int nthreads = comm->nthreads; diff --git a/src/INTEL/pair_buck_intel.cpp b/src/INTEL/pair_buck_intel.cpp index ddab17765b..2dae75f920 100644 --- a/src/INTEL/pair_buck_intel.cpp +++ b/src/INTEL/pair_buck_intel.cpp @@ -70,8 +70,9 @@ void PairBuckIntel::compute(int eflag, int vflag, ev_init(eflag,vflag); if (vflag_atom) error->all(FLERR,"INTEL package does not support per-atom stress"); - if (vflag && !vflag_fdotr) - error->all(FLERR,"INTEL package does not support pair_modify nofdotr"); + if (vflag && !vflag_fdotr && force->newton_pair) + error->all(FLERR,"INTEL package does not support pair_modify nofdotr " + "with newton on"); const int inum = list->inum; const int nthreads = comm->nthreads; diff --git a/src/INTEL/pair_dpd_intel.cpp b/src/INTEL/pair_dpd_intel.cpp index a9eb4fe6a4..b69473fbbf 100644 --- a/src/INTEL/pair_dpd_intel.cpp +++ b/src/INTEL/pair_dpd_intel.cpp @@ -89,8 +89,9 @@ void PairDPDIntel::compute(int eflag, int vflag, ev_init(eflag, vflag); if (vflag_atom) error->all(FLERR,"INTEL package does not support per-atom stress"); - if (vflag && !vflag_fdotr) - error->all(FLERR,"INTEL package does not support pair_modify nofdotr"); + if (vflag && !vflag_fdotr && force->newton_pair) + error->all(FLERR,"INTEL package does not support pair_modify nofdotr " + "with newton on"); const int inum = list->inum; const int nthreads = comm->nthreads; diff --git a/src/INTEL/pair_eam_intel.cpp b/src/INTEL/pair_eam_intel.cpp index 13dbd60cb3..911a623d6d 100644 --- a/src/INTEL/pair_eam_intel.cpp +++ b/src/INTEL/pair_eam_intel.cpp @@ -82,8 +82,9 @@ void PairEAMIntel::compute(int eflag, int vflag, ev_init(eflag, vflag); if (vflag_atom) error->all(FLERR,"INTEL package does not support per-atom stress"); - if (vflag && !vflag_fdotr) - error->all(FLERR,"INTEL package does not support pair_modify nofdotr"); + if (vflag && !vflag_fdotr && force->newton_pair) + error->all(FLERR,"INTEL package does not support pair_modify nofdotr " + "with newton on"); const int inum = list->inum; const int nthreads = comm->nthreads; diff --git a/src/INTEL/pair_gayberne_intel.cpp b/src/INTEL/pair_gayberne_intel.cpp index c3abf68c12..285dd9661b 100644 --- a/src/INTEL/pair_gayberne_intel.cpp +++ b/src/INTEL/pair_gayberne_intel.cpp @@ -76,8 +76,9 @@ void PairGayBerneIntel::compute(int eflag, int vflag, ev_init(eflag, vflag); if (vflag_atom) error->all(FLERR,"INTEL package does not support per-atom stress"); - if (vflag && !vflag_fdotr) - error->all(FLERR,"INTEL package does not support pair_modify nofdotr"); + if (vflag && !vflag_fdotr && force->newton_pair) + error->all(FLERR,"INTEL package does not support pair_modify nofdotr " + "with newton on"); const int inum = list->inum; const int nall = atom->nlocal + atom->nghost; diff --git a/src/INTEL/pair_lj_charmm_coul_charmm_intel.cpp b/src/INTEL/pair_lj_charmm_coul_charmm_intel.cpp index ef26f8f2d5..3a7ab5276e 100644 --- a/src/INTEL/pair_lj_charmm_coul_charmm_intel.cpp +++ b/src/INTEL/pair_lj_charmm_coul_charmm_intel.cpp @@ -73,8 +73,9 @@ void PairLJCharmmCoulCharmmIntel::compute(int eflag, int vflag, ev_init(eflag,vflag); if (vflag_atom) error->all(FLERR,"INTEL package does not support per-atom stress"); - if (vflag && !vflag_fdotr) - error->all(FLERR,"INTEL package does not support pair_modify nofdotr"); + if (vflag && !vflag_fdotr && force->newton_pair) + error->all(FLERR,"INTEL package does not support pair_modify nofdotr " + "with newton on"); const int inum = list->inum; const int nthreads = comm->nthreads; diff --git a/src/INTEL/pair_lj_charmm_coul_long_intel.cpp b/src/INTEL/pair_lj_charmm_coul_long_intel.cpp index 6f6bb3618e..8a4595dd99 100644 --- a/src/INTEL/pair_lj_charmm_coul_long_intel.cpp +++ b/src/INTEL/pair_lj_charmm_coul_long_intel.cpp @@ -77,8 +77,9 @@ void PairLJCharmmCoulLongIntel::compute(int eflag, int vflag, ev_init(eflag,vflag); if (vflag_atom) error->all(FLERR,"INTEL package does not support per-atom stress"); - if (vflag && !vflag_fdotr) - error->all(FLERR,"INTEL package does not support pair_modify nofdotr"); + if (vflag && !vflag_fdotr && force->newton_pair) + error->all(FLERR,"INTEL package does not support pair_modify nofdotr " + "with newton on"); const int inum = list->inum; const int nthreads = comm->nthreads; diff --git a/src/INTEL/pair_lj_cut_coul_long_intel.cpp b/src/INTEL/pair_lj_cut_coul_long_intel.cpp index 0d94fdb4c3..a53d74f72a 100644 --- a/src/INTEL/pair_lj_cut_coul_long_intel.cpp +++ b/src/INTEL/pair_lj_cut_coul_long_intel.cpp @@ -76,8 +76,9 @@ void PairLJCutCoulLongIntel::compute(int eflag, int vflag, ev_init(eflag,vflag); if (vflag_atom) error->all(FLERR,"INTEL package does not support per-atom stress"); - if (vflag && !vflag_fdotr) - error->all(FLERR,"INTEL package does not support pair_modify nofdotr"); + if (vflag && !vflag_fdotr && force->newton_pair) + error->all(FLERR,"INTEL package does not support pair_modify nofdotr " + "with newton on"); const int inum = list->inum; const int nthreads = comm->nthreads; diff --git a/src/INTEL/pair_lj_cut_intel.cpp b/src/INTEL/pair_lj_cut_intel.cpp index cf84cb3ca5..133b6079a1 100644 --- a/src/INTEL/pair_lj_cut_intel.cpp +++ b/src/INTEL/pair_lj_cut_intel.cpp @@ -68,8 +68,9 @@ void PairLJCutIntel::compute(int eflag, int vflag, ev_init(eflag, vflag); if (vflag_atom) error->all(FLERR,"INTEL package does not support per-atom stress"); - if (vflag && !vflag_fdotr) - error->all(FLERR,"INTEL package does not support pair_modify nofdotr"); + if (vflag && !vflag_fdotr && force->newton_pair) + error->all(FLERR,"INTEL package does not support pair_modify nofdotr " + "with newton on"); const int inum = list->inum; const int nthreads = comm->nthreads; diff --git a/src/INTEL/pair_sw_intel.cpp b/src/INTEL/pair_sw_intel.cpp index 57a6b29945..f494965ff8 100644 --- a/src/INTEL/pair_sw_intel.cpp +++ b/src/INTEL/pair_sw_intel.cpp @@ -97,8 +97,9 @@ void PairSWIntel::compute(int eflag, int vflag, ev_init(eflag, vflag); if (vflag_atom) error->all(FLERR,"INTEL package does not support per-atom stress"); - if (vflag && !vflag_fdotr) - error->all(FLERR,"INTEL package does not support pair_modify nofdotr"); + if (vflag && !vflag_fdotr && force->newton_pair) + error->all(FLERR,"INTEL package does not support pair_modify nofdotr " + "with newton on"); const int inum = list->inum; const int nthreads = comm->nthreads; diff --git a/src/INTEL/pair_tersoff_intel.cpp b/src/INTEL/pair_tersoff_intel.cpp index d4b8f7d499..732d100927 100644 --- a/src/INTEL/pair_tersoff_intel.cpp +++ b/src/INTEL/pair_tersoff_intel.cpp @@ -91,8 +91,9 @@ void PairTersoffIntel::compute(int eflag, int vflag, ev_init(eflag,vflag); if (vflag_atom) error->all(FLERR,"INTEL package does not support per-atom stress"); - if (vflag && !vflag_fdotr) - error->all(FLERR,"INTEL package does not support pair_modify nofdotr"); + if (vflag && !vflag_fdotr && force->newton_pair) + error->all(FLERR,"INTEL package does not support pair_modify nofdotr " + "with newton on"); const int inum = list->inum; const int nthreads = comm->nthreads;