diff --git a/src/KOKKOS/pair_buck_coul_long_kokkos.cpp b/src/KOKKOS/pair_buck_coul_long_kokkos.cpp index c51f77b8f8..c408366635 100644 --- a/src/KOKKOS/pair_buck_coul_long_kokkos.cpp +++ b/src/KOKKOS/pair_buck_coul_long_kokkos.cpp @@ -290,7 +290,6 @@ void PairBuckCoulLongKokkos::allocate() d_cut_ljsq = k_cut_ljsq.template view(); d_cut_coulsq = typename AT::t_ffloat_2d("pair:cut_coulsq",n+1,n+1); - Kokkos::deep_copy(d_cut_coulsq,cut_coulsq); k_params = Kokkos::DualView("PairBuckCoulLong::params",n+1,n+1); params = k_params.template view(); @@ -421,6 +420,8 @@ void PairBuckCoulLongKokkos::init_style() { PairBuckCoulLong::init_style(); + Kokkos::deep_copy(d_cut_coulsq,cut_coulsq); + // error if rRESPA with inner levels if (update->whichflag == 1 && utils::strmatch(update->integrate_style,"^respa")) { diff --git a/src/KOKKOS/pair_coul_long_kokkos.cpp b/src/KOKKOS/pair_coul_long_kokkos.cpp index e123942bc9..60e4479c2c 100644 --- a/src/KOKKOS/pair_coul_long_kokkos.cpp +++ b/src/KOKKOS/pair_coul_long_kokkos.cpp @@ -254,7 +254,6 @@ void PairCoulLongKokkos::allocate() d_cutsq = k_cutsq.template view(); d_cut_coulsq = typename AT::t_ffloat_2d("pair:cut_coulsq",n+1,n+1); - Kokkos::deep_copy(d_cut_coulsq,cut_coulsq); k_params = Kokkos::DualView("PairCoulLong::params",n+1,n+1); params = k_params.template view(); @@ -385,6 +384,8 @@ void PairCoulLongKokkos::init_style() { PairCoulLong::init_style(); + Kokkos::deep_copy(d_cut_coulsq,cut_coulsq); + // error if rRESPA with inner levels if (update->whichflag == 1 && utils::strmatch(update->integrate_style,"^respa")) { diff --git a/src/KOKKOS/pair_lj_charmm_coul_charmm_implicit_kokkos.cpp b/src/KOKKOS/pair_lj_charmm_coul_charmm_implicit_kokkos.cpp index 20ddf7b597..8d492a6778 100644 --- a/src/KOKKOS/pair_lj_charmm_coul_charmm_implicit_kokkos.cpp +++ b/src/KOKKOS/pair_lj_charmm_coul_charmm_implicit_kokkos.cpp @@ -286,10 +286,8 @@ void PairLJCharmmCoulCharmmImplicitKokkos::allocate() d_cutsq = k_cutsq.template view(); d_cut_ljsq = typename AT::t_ffloat_2d("pair:cut_ljsq",n+1,n+1); - Kokkos::deep_copy(d_cut_ljsq,cut_ljsq); d_cut_coulsq = typename AT::t_ffloat_2d("pair:cut_coulsq",n+1,n+1); - Kokkos::deep_copy(d_cut_coulsq,cut_coulsq); k_params = Kokkos::DualView("PairLJCharmmCoulCharmmImplicit::params",n+1,n+1); params = k_params.template view(); @@ -420,6 +418,9 @@ void PairLJCharmmCoulCharmmImplicitKokkos::init_style() { PairLJCharmmCoulCharmmImplicit::init_style(); + Kokkos::deep_copy(d_cut_ljsq,cut_ljsq); + Kokkos::deep_copy(d_cut_coulsq,cut_coulsq); + // error if rRESPA with inner levels if (update->whichflag == 1 && utils::strmatch(update->integrate_style,"^respa")) { diff --git a/src/KOKKOS/pair_lj_charmm_coul_charmm_kokkos.cpp b/src/KOKKOS/pair_lj_charmm_coul_charmm_kokkos.cpp index 33853118f0..c82841a48f 100644 --- a/src/KOKKOS/pair_lj_charmm_coul_charmm_kokkos.cpp +++ b/src/KOKKOS/pair_lj_charmm_coul_charmm_kokkos.cpp @@ -287,10 +287,8 @@ void PairLJCharmmCoulCharmmKokkos::allocate() d_cutsq = k_cutsq.template view(); d_cut_ljsq = typename AT::t_ffloat_2d("pair:cut_ljsq",n+1,n+1); - Kokkos::deep_copy(d_cut_ljsq,cut_ljsq); d_cut_coulsq = typename AT::t_ffloat_2d("pair:cut_coulsq",n+1,n+1); - Kokkos::deep_copy(d_cut_coulsq,cut_coulsq); k_params = Kokkos::DualView("PairLJCharmmCoulCharmm::params",n+1,n+1); params = k_params.template view(); @@ -421,6 +419,9 @@ void PairLJCharmmCoulCharmmKokkos::init_style() { PairLJCharmmCoulCharmm::init_style(); + Kokkos::deep_copy(d_cut_ljsq,cut_ljsq); + Kokkos::deep_copy(d_cut_coulsq,cut_coulsq); + // error if rRESPA with inner levels if (update->whichflag == 1 && utils::strmatch(update->integrate_style,"^respa")) { diff --git a/src/KOKKOS/pair_lj_charmm_coul_long_kokkos.cpp b/src/KOKKOS/pair_lj_charmm_coul_long_kokkos.cpp index 77baef29f5..b8a5ca9db1 100644 --- a/src/KOKKOS/pair_lj_charmm_coul_long_kokkos.cpp +++ b/src/KOKKOS/pair_lj_charmm_coul_long_kokkos.cpp @@ -308,10 +308,8 @@ void PairLJCharmmCoulLongKokkos::allocate() d_cutsq = k_cutsq.template view(); d_cut_ljsq = typename AT::t_ffloat_2d("pair:cut_ljsq",n+1,n+1); - Kokkos::deep_copy(d_cut_ljsq,cut_ljsq); d_cut_coulsq = typename AT::t_ffloat_2d("pair:cut_coulsq",n+1,n+1); - Kokkos::deep_copy(d_cut_coulsq,cut_coulsq); k_params = Kokkos::DualView("PairLJCharmmCoulLong::params",n+1,n+1); params = k_params.template view(); @@ -429,6 +427,9 @@ void PairLJCharmmCoulLongKokkos::init_style() { PairLJCharmmCoulLong::init_style(); + Kokkos::deep_copy(d_cut_ljsq,cut_ljsq); + Kokkos::deep_copy(d_cut_coulsq,cut_coulsq); + // error if rRESPA with inner levels if (update->whichflag == 1 && utils::strmatch(update->integrate_style,"^respa")) { diff --git a/src/KOKKOS/pair_lj_class2_coul_long_kokkos.cpp b/src/KOKKOS/pair_lj_class2_coul_long_kokkos.cpp index 307109178f..b26fc66a46 100644 --- a/src/KOKKOS/pair_lj_class2_coul_long_kokkos.cpp +++ b/src/KOKKOS/pair_lj_class2_coul_long_kokkos.cpp @@ -298,7 +298,6 @@ void PairLJClass2CoulLongKokkos::allocate() d_cut_ljsq = k_cut_ljsq.template view(); d_cut_coulsq = typename AT::t_ffloat_2d("pair:cut_coulsq",n+1,n+1); - Kokkos::deep_copy(d_cut_coulsq,cut_coulsq); k_params = Kokkos::DualView("PairLJClass2CoulLong::params",n+1,n+1); params = k_params.template view(); @@ -429,6 +428,8 @@ void PairLJClass2CoulLongKokkos::init_style() { PairLJClass2CoulLong::init_style(); + Kokkos::deep_copy(d_cut_coulsq,cut_coulsq); + // error if rRESPA with inner levels if (update->whichflag == 1 && utils::strmatch(update->integrate_style,"^respa")) { diff --git a/src/KOKKOS/pair_lj_cut_coul_dsf_kokkos.cpp b/src/KOKKOS/pair_lj_cut_coul_dsf_kokkos.cpp index b315ea51d7..2e7de4f2e9 100644 --- a/src/KOKKOS/pair_lj_cut_coul_dsf_kokkos.cpp +++ b/src/KOKKOS/pair_lj_cut_coul_dsf_kokkos.cpp @@ -271,7 +271,6 @@ void PairLJCutCoulDSFKokkos::allocate() d_cut_ljsq = k_cut_ljsq.template view(); d_cut_coulsq = typename AT::t_ffloat_2d("pair:cut_coulsq",n+1,n+1); - Kokkos::deep_copy(d_cut_coulsq,cut_coulsq); k_params = Kokkos::DualView("PairLJCutCoulDSF::params",n+1,n+1); params = k_params.template view(); @@ -286,6 +285,8 @@ void PairLJCutCoulDSFKokkos::init_style() { PairLJCutCoulDSF::init_style(); + Kokkos::deep_copy(d_cut_coulsq,cut_coulsq); + // error if rRESPA with inner levels if (update->whichflag == 1 && utils::strmatch(update->integrate_style,"^respa")) { diff --git a/src/KOKKOS/pair_lj_cut_coul_long_kokkos.cpp b/src/KOKKOS/pair_lj_cut_coul_long_kokkos.cpp index 122d3161eb..4cee76ef50 100644 --- a/src/KOKKOS/pair_lj_cut_coul_long_kokkos.cpp +++ b/src/KOKKOS/pair_lj_cut_coul_long_kokkos.cpp @@ -291,7 +291,6 @@ void PairLJCutCoulLongKokkos::allocate() d_cut_ljsq = k_cut_ljsq.template view(); d_cut_coulsq = typename AT::t_ffloat_2d("pair:cut_coulsq",n+1,n+1); - Kokkos::deep_copy(d_cut_coulsq,cut_coulsq); k_params = Kokkos::DualView("PairLJCutCoulLong::params",n+1,n+1); params = k_params.template view(); @@ -422,6 +421,8 @@ void PairLJCutCoulLongKokkos::init_style() { PairLJCutCoulLong::init_style(); + Kokkos::deep_copy(d_cut_coulsq,cut_coulsq); + // error if rRESPA with inner levels if (update->whichflag == 1 && utils::strmatch(update->integrate_style,"^respa")) { diff --git a/src/KOKKOS/pair_lj_gromacs_coul_gromacs_kokkos.cpp b/src/KOKKOS/pair_lj_gromacs_coul_gromacs_kokkos.cpp index 529d322b37..5dec29884e 100644 --- a/src/KOKKOS/pair_lj_gromacs_coul_gromacs_kokkos.cpp +++ b/src/KOKKOS/pair_lj_gromacs_coul_gromacs_kokkos.cpp @@ -272,10 +272,8 @@ void PairLJGromacsCoulGromacsKokkos::allocate() d_cutsq = k_cutsq.template view(); d_cut_ljsq = typename AT::t_ffloat_2d("pair:cut_ljsq",n+1,n+1); - Kokkos::deep_copy(d_cut_ljsq,cut_ljsq); d_cut_coulsq = typename AT::t_ffloat_2d("pair:cut_coulsq",n+1,n+1); - Kokkos::deep_copy(d_cut_coulsq,cut_coulsq); k_params = Kokkos::DualView("PairLJGromacsCoulGromacs::params",n+1,n+1); params = k_params.template view(); @@ -406,6 +404,9 @@ void PairLJGromacsCoulGromacsKokkos::init_style() { PairLJGromacsCoulGromacs::init_style(); + Kokkos::deep_copy(d_cut_ljsq,cut_ljsq); + Kokkos::deep_copy(d_cut_coulsq,cut_coulsq); + // error if rRESPA with inner levels if (update->whichflag == 1 && utils::strmatch(update->integrate_style,"^respa")) { diff --git a/src/KOKKOS/pair_zbl_kokkos.cpp b/src/KOKKOS/pair_zbl_kokkos.cpp index fbb37cdb81..132198cb58 100644 --- a/src/KOKKOS/pair_zbl_kokkos.cpp +++ b/src/KOKKOS/pair_zbl_kokkos.cpp @@ -75,6 +75,8 @@ void PairZBLKokkos::init_style() { PairZBL::init_style(); + Kokkos::deep_copy(d_cutsq,cut_globalsq); + // error if rRESPA with inner levels if (update->whichflag == 1 && utils::strmatch(update->integrate_style,"^respa")) { @@ -105,8 +107,6 @@ void PairZBLKokkos::init_style() } else { error->all(FLERR,"Cannot use chosen neighbor list style with lj/cut/kk"); } - - Kokkos::deep_copy(d_cutsq,cut_globalsq); } /* ---------------------------------------------------------------------- */