diff --git a/src/DPD-BASIC/pair_dpd.cpp b/src/DPD-BASIC/pair_dpd.cpp index 1f60074280..09b6aedc86 100644 --- a/src/DPD-BASIC/pair_dpd.cpp +++ b/src/DPD-BASIC/pair_dpd.cpp @@ -74,6 +74,10 @@ void PairDPD::compute(int eflag, int vflag) evdwl = 0.0; ev_init(eflag,vflag); + // precompute random force scaling factors + + for (int i = 0; i < 4; ++i) special_sqrt[i] = sqrt(force->special_lj[i]); + double **x = atom->x; double **v = atom->v; double **f = atom->f; @@ -266,10 +270,6 @@ void PairDPD::init_style() error->warning(FLERR, "Pair dpd needs newton pair on for momentum conservation"); neighbor->add_request(this); - - // precompute random force scaling factors - - for (int i = 0; i < 4; ++i) special_sqrt[i] = sqrt(force->special_lj[i]); } /* ---------------------------------------------------------------------- diff --git a/src/DPD-BASIC/pair_dpd_coul_slater_long.cpp b/src/DPD-BASIC/pair_dpd_coul_slater_long.cpp index 665249b0ba..29337b3f34 100644 --- a/src/DPD-BASIC/pair_dpd_coul_slater_long.cpp +++ b/src/DPD-BASIC/pair_dpd_coul_slater_long.cpp @@ -90,6 +90,10 @@ void PairDPDCoulSlaterLong::compute(int eflag, int vflag) evdwl = ecoul = 0.0; ev_init(eflag,vflag); + // precompute random force scaling factors + + for (int i = 0; i < 4; ++i) special_sqrt[i] = sqrt(force->special_lj[i]); + double **x = atom->x; double **v = atom->v; double **f = atom->f; @@ -334,11 +338,6 @@ void PairDPDCoulSlaterLong::init_style() neighbor->add_request(this); - // precompute random force scaling factors - - for (int i = 0; i < 4; ++i) special_sqrt[i] = sqrt(force->special_lj[i]); - - // ensure use of KSpace long-range solver, set g_ewald if (force->kspace == nullptr) diff --git a/src/DPD-BASIC/pair_dpd_ext.cpp b/src/DPD-BASIC/pair_dpd_ext.cpp index e87ba893d8..4eced3928d 100644 --- a/src/DPD-BASIC/pair_dpd_ext.cpp +++ b/src/DPD-BASIC/pair_dpd_ext.cpp @@ -81,6 +81,10 @@ void PairDPDExt::compute(int eflag, int vflag) evdwl = 0.0; ev_init(eflag,vflag); + // precompute random force scaling factors + + for (int i = 0; i < 4; ++i) special_sqrt[i] = sqrt(force->special_lj[i]); + double **x = atom->x; double **v = atom->v; double **f = atom->f; @@ -325,10 +329,6 @@ void PairDPDExt::init_style() error->warning(FLERR, "Pair dpd needs newton pair on for momentum conservation"); neighbor->add_request(this); - - // precompute random force scaling factors - - for (int i = 0; i < 4; ++i) special_sqrt[i] = sqrt(force->special_lj[i]); } /* ---------------------------------------------------------------------- diff --git a/src/DPD-BASIC/pair_dpd_ext_tstat.cpp b/src/DPD-BASIC/pair_dpd_ext_tstat.cpp index 86a862604a..5b1f6d1c43 100644 --- a/src/DPD-BASIC/pair_dpd_ext_tstat.cpp +++ b/src/DPD-BASIC/pair_dpd_ext_tstat.cpp @@ -54,6 +54,10 @@ void PairDPDExtTstat::compute(int eflag, int vflag) ev_init(eflag,vflag); + // precompute random force scaling factors + + for (int i = 0; i < 4; ++i) special_sqrt[i] = sqrt(force->special_lj[i]); + // adjust sigma if target T is changing if (t_start != t_stop) { diff --git a/src/DPD-BASIC/pair_dpd_tstat.cpp b/src/DPD-BASIC/pair_dpd_tstat.cpp index 108177ed69..a93facd9c0 100644 --- a/src/DPD-BASIC/pair_dpd_tstat.cpp +++ b/src/DPD-BASIC/pair_dpd_tstat.cpp @@ -48,6 +48,10 @@ void PairDPDTstat::compute(int eflag, int vflag) ev_init(eflag,vflag); + // precompute random force scaling factors + + for (int i = 0; i < 4; ++i) special_sqrt[i] = sqrt(force->special_lj[i]); + // adjust sigma if target T is changing if (t_start != t_stop) { diff --git a/src/OPENMP/pair_dpd_ext_omp.cpp b/src/OPENMP/pair_dpd_ext_omp.cpp index 9c53984b68..fbcb6ef4b5 100644 --- a/src/OPENMP/pair_dpd_ext_omp.cpp +++ b/src/OPENMP/pair_dpd_ext_omp.cpp @@ -60,6 +60,10 @@ void PairDPDExtOMP::compute(int eflag, int vflag) { ev_init(eflag,vflag); + // precompute random force scaling factors + + for (int i = 0; i < 4; ++i) special_sqrt[i] = sqrt(force->special_lj[i]); + const int nall = atom->nlocal + atom->nghost; const int inum = list->inum; diff --git a/src/OPENMP/pair_dpd_ext_tstat_omp.cpp b/src/OPENMP/pair_dpd_ext_tstat_omp.cpp index 41234dbcc9..bfbdcd4e04 100644 --- a/src/OPENMP/pair_dpd_ext_tstat_omp.cpp +++ b/src/OPENMP/pair_dpd_ext_tstat_omp.cpp @@ -60,6 +60,10 @@ void PairDPDExtTstatOMP::compute(int eflag, int vflag) { ev_init(eflag,vflag); + // precompute random force scaling factors + + for (int i = 0; i < 4; ++i) special_sqrt[i] = sqrt(force->special_lj[i]); + const int nall = atom->nlocal + atom->nghost; const int inum = list->inum; diff --git a/src/OPENMP/pair_dpd_omp.cpp b/src/OPENMP/pair_dpd_omp.cpp index c4226b5f9d..1e85421e2c 100644 --- a/src/OPENMP/pair_dpd_omp.cpp +++ b/src/OPENMP/pair_dpd_omp.cpp @@ -59,6 +59,10 @@ void PairDPDOMP::compute(int eflag, int vflag) { ev_init(eflag,vflag); + // precompute random force scaling factors + + for (int i = 0; i < 4; ++i) special_sqrt[i] = sqrt(force->special_lj[i]); + const int nall = atom->nlocal + atom->nghost; const int inum = list->inum; diff --git a/src/OPENMP/pair_dpd_tstat_omp.cpp b/src/OPENMP/pair_dpd_tstat_omp.cpp index 86ecd86528..e77fcf255e 100644 --- a/src/OPENMP/pair_dpd_tstat_omp.cpp +++ b/src/OPENMP/pair_dpd_tstat_omp.cpp @@ -60,6 +60,10 @@ void PairDPDTstatOMP::compute(int eflag, int vflag) { ev_init(eflag,vflag); + // precompute random force scaling factors + + for (int i = 0; i < 4; ++i) special_sqrt[i] = sqrt(force->special_lj[i]); + const int nall = atom->nlocal + atom->nghost; const int inum = list->inum;