diff --git a/lib/gpu/Makefile.cuda b/lib/gpu/Makefile.cuda index dfbfc4ca84..e02501d080 100644 --- a/lib/gpu/Makefile.cuda +++ b/lib/gpu/Makefile.cuda @@ -21,7 +21,7 @@ LMP_INC = -DLAMMPS_SMALLBIG # -D_DOUBLE_DOUBLE # Double precision for all calculations # -D_SINGLE_DOUBLE # Accumulation of forces, etc. in double -CUDA_PRECISION = -D_DOUBLE_DOUBLE +CUDA_PRECISION = -D_SINGLE_DOUBLE BIN_DIR = ./ OBJ_DIR = ./ diff --git a/src/GPU/pair_beck_gpu.cpp b/src/GPU/pair_beck_gpu.cpp index 75ae270597..475ed55998 100644 --- a/src/GPU/pair_beck_gpu.cpp +++ b/src/GPU/pair_beck_gpu.cpp @@ -138,10 +138,6 @@ void PairBeckGPU::compute(int eflag, int vflag) void PairBeckGPU::init_style() { -/* - if (force->newton_pair) - error->all(FLERR,"Pair style beck/gpu requires newton pair off"); -*/ // Repeat cutsq calculation because done after call to init_style double maxcut = -1.0; diff --git a/src/GPU/pair_born_coul_long_cs_gpu.cpp b/src/GPU/pair_born_coul_long_cs_gpu.cpp index 12e00317eb..4ab9ac2330 100644 --- a/src/GPU/pair_born_coul_long_cs_gpu.cpp +++ b/src/GPU/pair_born_coul_long_cs_gpu.cpp @@ -157,10 +157,6 @@ void PairBornCoulLongCSGPU::init_style() { if (!atom->q_flag) error->all(FLERR, "Pair style born/coul/long/cs/gpu requires atom attribute q"); -/* - if (force->newton_pair) - error->all(FLERR, "Pair style born/coul/long/cs/gpu requires newton pair off"); -*/ // Repeat cutsq calculation because done after call to init_style double maxcut = -1.0; diff --git a/src/GPU/pair_born_coul_long_gpu.cpp b/src/GPU/pair_born_coul_long_gpu.cpp index 3cbfa8cd66..fa10448765 100644 --- a/src/GPU/pair_born_coul_long_gpu.cpp +++ b/src/GPU/pair_born_coul_long_gpu.cpp @@ -152,10 +152,6 @@ void PairBornCoulLongGPU::init_style() { if (!atom->q_flag) error->all(FLERR, "Pair style born/coul/long/gpu requires atom attribute q"); -/* - if (force->newton_pair) - error->all(FLERR, "Pair style born/coul/long/gpu requires newton pair off"); -*/ // Repeat cutsq calculation because done after call to init_style double maxcut = -1.0; diff --git a/src/GPU/pair_born_coul_wolf_cs_gpu.cpp b/src/GPU/pair_born_coul_wolf_cs_gpu.cpp index 88b706e459..3be7126cb3 100644 --- a/src/GPU/pair_born_coul_wolf_cs_gpu.cpp +++ b/src/GPU/pair_born_coul_wolf_cs_gpu.cpp @@ -147,10 +147,6 @@ void PairBornCoulWolfCSGPU::init_style() { if (!atom->q_flag) error->all(FLERR, "Pair style born/coul/wolf/cs/gpu requires atom attribute q"); -/* - if (force->newton_pair) - error->all(FLERR, "Pair style born/coul/wolf/cs/gpu requires newton pair off"); -*/ // Repeat cutsq calculation because done after call to init_style double maxcut = -1.0; diff --git a/src/GPU/pair_born_coul_wolf_gpu.cpp b/src/GPU/pair_born_coul_wolf_gpu.cpp index f3cf65692e..96dd5260ea 100644 --- a/src/GPU/pair_born_coul_wolf_gpu.cpp +++ b/src/GPU/pair_born_coul_wolf_gpu.cpp @@ -145,10 +145,6 @@ void PairBornCoulWolfGPU::init_style() { if (!atom->q_flag) error->all(FLERR, "Pair style born/coul/wolf/gpu requires atom attribute q"); -/* - if (force->newton_pair) - error->all(FLERR, "Pair style born/coul/wolf/gpu requires newton pair off"); -*/ // Repeat cutsq calculation because done after call to init_style double maxcut = -1.0; diff --git a/src/GPU/pair_born_gpu.cpp b/src/GPU/pair_born_gpu.cpp index a9446f981f..3fa9c1ec1c 100644 --- a/src/GPU/pair_born_gpu.cpp +++ b/src/GPU/pair_born_gpu.cpp @@ -134,10 +134,6 @@ void PairBornGPU::compute(int eflag, int vflag) void PairBornGPU::init_style() { -/* - if (force->newton_pair) - error->all(FLERR,"Pair style born/gpu requires newton pair off"); -*/ // Repeat cutsq calculation because done after call to init_style double maxcut = -1.0; diff --git a/src/GPU/pair_buck_coul_cut_gpu.cpp b/src/GPU/pair_buck_coul_cut_gpu.cpp index b5a2167abd..16cc0a1438 100644 --- a/src/GPU/pair_buck_coul_cut_gpu.cpp +++ b/src/GPU/pair_buck_coul_cut_gpu.cpp @@ -139,10 +139,6 @@ void PairBuckCoulCutGPU::init_style() { if (!atom->q_flag) error->all(FLERR, "Pair style buck/coul/cut/gpu requires atom attribute q"); -/* - if (force->newton_pair) - error->all(FLERR, "Pair style buck/coul/cut/gpu requires newton pair off"); -*/ // Repeat cutsq calculation because done after call to init_style double maxcut = -1.0; diff --git a/src/GPU/pair_buck_coul_long_gpu.cpp b/src/GPU/pair_buck_coul_long_gpu.cpp index e4330f2760..ea3e8d4eb6 100644 --- a/src/GPU/pair_buck_coul_long_gpu.cpp +++ b/src/GPU/pair_buck_coul_long_gpu.cpp @@ -148,10 +148,6 @@ void PairBuckCoulLongGPU::init_style() { if (!atom->q_flag) error->all(FLERR, "Pair style buck/coul/long/gpu requires atom attribute q"); -/* - if (force->newton_pair) - error->all(FLERR, "Pair style buck/coul/long/gpu requires newton pair off"); -*/ // Repeat cutsq calculation because done after call to init_style double maxcut = -1.0; diff --git a/src/GPU/pair_buck_gpu.cpp b/src/GPU/pair_buck_gpu.cpp index 7a1e5d7abb..5dbca1841d 100644 --- a/src/GPU/pair_buck_gpu.cpp +++ b/src/GPU/pair_buck_gpu.cpp @@ -132,10 +132,6 @@ void PairBuckGPU::compute(int eflag, int vflag) void PairBuckGPU::init_style() { -/* - if (force->newton_pair) - error->all(FLERR,"Pair style buck/gpu requires newton pair off"); -*/ // Repeat cutsq calculation because done after call to init_style double maxcut = -1.0; diff --git a/src/GPU/pair_colloid_gpu.cpp b/src/GPU/pair_colloid_gpu.cpp index ed74d0e1d9..8e10723b8f 100644 --- a/src/GPU/pair_colloid_gpu.cpp +++ b/src/GPU/pair_colloid_gpu.cpp @@ -133,10 +133,6 @@ void PairColloidGPU::compute(int eflag, int vflag) void PairColloidGPU::init_style() { -/* - if (force->newton_pair) - error->all(FLERR,"Pair style colloid/gpu requires newton pair off"); -*/ // Repeat cutsq calculation because done after call to init_style double maxcut = -1.0; diff --git a/src/GPU/pair_coul_cut_gpu.cpp b/src/GPU/pair_coul_cut_gpu.cpp index 5126914068..b06282e6e3 100644 --- a/src/GPU/pair_coul_cut_gpu.cpp +++ b/src/GPU/pair_coul_cut_gpu.cpp @@ -137,10 +137,6 @@ void PairCoulCutGPU::init_style() if (!atom->q_flag) error->all(FLERR,"Pair style coul/cut/gpu requires atom attribute q"); -/* - if (force->newton_pair) - error->all(FLERR,"Pair style coul/cut/gpu requires newton pair off"); -*/ // Repeat cutsq calculation because done after call to init_style double maxcut = -1.0; diff --git a/src/GPU/pair_coul_debye_gpu.cpp b/src/GPU/pair_coul_debye_gpu.cpp index e7d3525835..9920a74e87 100644 --- a/src/GPU/pair_coul_debye_gpu.cpp +++ b/src/GPU/pair_coul_debye_gpu.cpp @@ -138,10 +138,6 @@ void PairCoulDebyeGPU::init_style() if (!atom->q_flag) error->all(FLERR,"Pair style coul/debye/gpu requires atom attribute q"); -/* - if (force->newton_pair) - error->all(FLERR,"Pair style coul/debye/gpu requires newton pair off"); -*/ // Repeat cutsq calculation because done after call to init_style double maxcut = -1.0; diff --git a/src/GPU/pair_coul_dsf_gpu.cpp b/src/GPU/pair_coul_dsf_gpu.cpp index 56eaa4def3..0887ed49c1 100644 --- a/src/GPU/pair_coul_dsf_gpu.cpp +++ b/src/GPU/pair_coul_dsf_gpu.cpp @@ -149,10 +149,6 @@ void PairCoulDSFGPU::init_style() if (!atom->q_flag) error->all(FLERR,"Pair style coul/dsf/gpu requires atom attribute q"); -/* - if (force->newton_pair) - error->all(FLERR,"Pair style coul/dsf/gpu requires newton pair off"); -*/ // Repeat cutsq calculation because done after call to init_style double maxcut = -1.0; diff --git a/src/GPU/pair_coul_long_cs_gpu.cpp b/src/GPU/pair_coul_long_cs_gpu.cpp index 15b32dcebf..9873260c59 100644 --- a/src/GPU/pair_coul_long_cs_gpu.cpp +++ b/src/GPU/pair_coul_long_cs_gpu.cpp @@ -152,10 +152,6 @@ void PairCoulLongCSGPU::init_style() if (!atom->q_flag) error->all(FLERR,"Pair style coul/long/cs/gpu requires atom attribute q"); -/* - if (force->newton_pair) - error->all(FLERR,"Pair style coul/long/cs/gpu requires newton pair off"); -*/ // Call init_one calculation make sure scale is correct for (int i = 1; i <= atom->ntypes; i++) { diff --git a/src/GPU/pair_coul_long_gpu.cpp b/src/GPU/pair_coul_long_gpu.cpp index 2236b2825f..9890cd6b15 100644 --- a/src/GPU/pair_coul_long_gpu.cpp +++ b/src/GPU/pair_coul_long_gpu.cpp @@ -147,10 +147,6 @@ void PairCoulLongGPU::init_style() if (!atom->q_flag) error->all(FLERR,"Pair style coul/long/gpu requires atom attribute q"); -/* - if (force->newton_pair) - error->all(FLERR,"Pair style coul/long/gpu requires newton pair off"); -*/ // Call init_one calculation make sure scale is correct for (int i = 1; i <= atom->ntypes; i++) { diff --git a/src/GPU/pair_dpd_gpu.cpp b/src/GPU/pair_dpd_gpu.cpp index 269c03e7b4..2f30b9d3fb 100644 --- a/src/GPU/pair_dpd_gpu.cpp +++ b/src/GPU/pair_dpd_gpu.cpp @@ -279,10 +279,6 @@ void PairDPDGPU::compute(int eflag, int vflag) void PairDPDGPU::init_style() { -/* - if (force->newton_pair) - error->all(FLERR,"Pair style dpd/gpu requires newton pair off"); -*/ // Repeat cutsq calculation because done after call to init_style double maxcut = -1.0; diff --git a/src/GPU/pair_dpd_tstat_gpu.cpp b/src/GPU/pair_dpd_tstat_gpu.cpp index 8acc00d9bc..69cc0405a1 100644 --- a/src/GPU/pair_dpd_tstat_gpu.cpp +++ b/src/GPU/pair_dpd_tstat_gpu.cpp @@ -298,10 +298,6 @@ void PairDPDTstatGPU::compute(int eflag, int vflag) void PairDPDTstatGPU::init_style() { -/* - if (force->newton_pair) - error->all(FLERR,"Pair style dpd/tstat/gpu requires newton pair off"); -*/ // Repeat cutsq calculation because done after call to init_style double maxcut = -1.0; diff --git a/src/GPU/pair_eam_alloy_gpu.cpp b/src/GPU/pair_eam_alloy_gpu.cpp index 4129014aa6..3a46b37785 100644 --- a/src/GPU/pair_eam_alloy_gpu.cpp +++ b/src/GPU/pair_eam_alloy_gpu.cpp @@ -156,10 +156,6 @@ void PairEAMAlloyGPU::compute(int eflag, int vflag) void PairEAMAlloyGPU::init_style() { -/* - if (force->newton_pair) - error->all(FLERR,"Pair style eam/alloy/gpu requires newton pair off"); -*/ // convert read-in file(s) to arrays and spline them diff --git a/src/GPU/pair_eam_fs_gpu.cpp b/src/GPU/pair_eam_fs_gpu.cpp index 046d530c80..5fd084a602 100644 --- a/src/GPU/pair_eam_fs_gpu.cpp +++ b/src/GPU/pair_eam_fs_gpu.cpp @@ -155,10 +155,6 @@ void PairEAMFSGPU::compute(int eflag, int vflag) void PairEAMFSGPU::init_style() { -/* - if (force->newton_pair) - error->all(FLERR,"Pair style eam/fs/gpu requires newton pair off"); -*/ // convert read-in file(s) to arrays and spline them diff --git a/src/GPU/pair_eam_gpu.cpp b/src/GPU/pair_eam_gpu.cpp index 58d914e7ca..ae5812c0c0 100644 --- a/src/GPU/pair_eam_gpu.cpp +++ b/src/GPU/pair_eam_gpu.cpp @@ -1,4 +1,3 @@ -// clang-format off /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://www.lammps.org/, Sandia National Laboratories @@ -155,11 +154,6 @@ void PairEAMGPU::compute(int eflag, int vflag) void PairEAMGPU::init_style() { -/* - if (force->newton_pair) - error->all(FLERR,"Pair style eam/gpu requires newton pair off"); -*/ - // convert read-in file(s) to arrays and spline them file2array(); diff --git a/src/GPU/pair_gauss_gpu.cpp b/src/GPU/pair_gauss_gpu.cpp index debe84b2b5..859fdd9902 100644 --- a/src/GPU/pair_gauss_gpu.cpp +++ b/src/GPU/pair_gauss_gpu.cpp @@ -130,10 +130,6 @@ void PairGaussGPU::compute(int eflag, int vflag) void PairGaussGPU::init_style() { -/* - if (force->newton_pair) - error->all(FLERR,"Pair style gauss/gpu requires newton pair off"); -*/ // Repeat cutsq calculation because done after call to init_style double maxcut = -1.0; diff --git a/src/GPU/pair_gayberne_gpu.cpp b/src/GPU/pair_gayberne_gpu.cpp index 88f451b6a7..d7a30a823a 100644 --- a/src/GPU/pair_gayberne_gpu.cpp +++ b/src/GPU/pair_gayberne_gpu.cpp @@ -160,10 +160,6 @@ void PairGayBerneGPU::init_style() avec = (AtomVecEllipsoid *) atom->style_match("ellipsoid"); if (!avec) error->all(FLERR,"Pair gayberne/gpu requires atom style ellipsoid"); -/* - if (force->newton_pair) - error->all(FLERR,"Pair style gayberne/gpu requires newton pair off"); -*/ if (!atom->ellipsoid_flag) error->all(FLERR,"Pair gayberne/gpu requires atom style ellipsoid"); diff --git a/src/GPU/pair_lj96_cut_gpu.cpp b/src/GPU/pair_lj96_cut_gpu.cpp index 51fb18dd65..100099a258 100644 --- a/src/GPU/pair_lj96_cut_gpu.cpp +++ b/src/GPU/pair_lj96_cut_gpu.cpp @@ -131,10 +131,6 @@ void PairLJ96CutGPU::init_style() { cut_respa = nullptr; -/* - if (force->newton_pair) - error->all(FLERR,"Pair style lj96/cut/gpu requires newton pair off"); -*/ // Repeat cutsq calculation because done after call to init_style double maxcut = -1.0; diff --git a/src/GPU/pair_lj_charmm_coul_charmm_gpu.cpp b/src/GPU/pair_lj_charmm_coul_charmm_gpu.cpp index 62f3a84c48..e1c038048c 100644 --- a/src/GPU/pair_lj_charmm_coul_charmm_gpu.cpp +++ b/src/GPU/pair_lj_charmm_coul_charmm_gpu.cpp @@ -129,10 +129,6 @@ void PairLJCharmmCoulCharmmGPU::init_style() { if (!atom->q_flag) error->all(FLERR, "Pair style lj/charmm/coul/long/gpu requires atom attribute q"); -/* - if (force->newton_pair) - error->all(FLERR, "Pair style lj/charmm/coul/long/gpu requires newton pair off"); -*/ // Repeated cutsq calculation in init_one() is required for GPU package diff --git a/src/GPU/pair_lj_charmm_coul_long_gpu.cpp b/src/GPU/pair_lj_charmm_coul_long_gpu.cpp index bcfb740bcd..5471c0681e 100644 --- a/src/GPU/pair_lj_charmm_coul_long_gpu.cpp +++ b/src/GPU/pair_lj_charmm_coul_long_gpu.cpp @@ -152,10 +152,6 @@ void PairLJCharmmCoulLongGPU::init_style() if (!atom->q_flag) error->all(FLERR,"Pair style lj/charmm/coul/long/gpu requires atom attribute q"); -/* - if (force->newton_pair) - error->all(FLERR,"Pair style lj/charmm/coul/long/gpu requires newton pair off"); -*/ // Repeat cutsq calculation because done after call to init_style diff --git a/src/GPU/pair_lj_class2_coul_long_gpu.cpp b/src/GPU/pair_lj_class2_coul_long_gpu.cpp index b21b4504af..632e9dfa5b 100644 --- a/src/GPU/pair_lj_class2_coul_long_gpu.cpp +++ b/src/GPU/pair_lj_class2_coul_long_gpu.cpp @@ -147,10 +147,6 @@ void PairLJClass2CoulLongGPU::init_style() { if (!atom->q_flag) error->all(FLERR,"Pair style lj/class2/coul/long/gpu requires atom attribute q"); -/* - if (force->newton_pair) - error->all(FLERR,"Pair style lj/class2/coul/long/gpu requires newton pair off"); -*/ // Repeat cutsq calculation because done after call to init_style double maxcut = -1.0; diff --git a/src/GPU/pair_lj_class2_gpu.cpp b/src/GPU/pair_lj_class2_gpu.cpp index d24d6dde81..60abdff732 100644 --- a/src/GPU/pair_lj_class2_gpu.cpp +++ b/src/GPU/pair_lj_class2_gpu.cpp @@ -129,10 +129,6 @@ void PairLJClass2GPU::compute(int eflag, int vflag) void PairLJClass2GPU::init_style() { -/* - if (force->newton_pair) - error->all(FLERR,"Pair style lj/class2/gpu requires newton pair off"); -*/ // Repeat cutsq calculation because done after call to init_style double maxcut = -1.0; diff --git a/src/GPU/pair_lj_cubic_gpu.cpp b/src/GPU/pair_lj_cubic_gpu.cpp index 56a9b43371..7d3b823123 100644 --- a/src/GPU/pair_lj_cubic_gpu.cpp +++ b/src/GPU/pair_lj_cubic_gpu.cpp @@ -135,10 +135,6 @@ void PairLJCubicGPU::compute(int eflag, int vflag) void PairLJCubicGPU::init_style() { -/* - if (force->newton_pair) - error->all(FLERR,"Pair style lj/cubic/gpu requires newton pair off"); -*/ // Repeat cutsq calculation because done after call to init_style double maxcut = -1.0; diff --git a/src/GPU/pair_lj_cut_coul_cut_gpu.cpp b/src/GPU/pair_lj_cut_coul_cut_gpu.cpp index eed98edb88..c6dbd15126 100644 --- a/src/GPU/pair_lj_cut_coul_cut_gpu.cpp +++ b/src/GPU/pair_lj_cut_coul_cut_gpu.cpp @@ -139,10 +139,6 @@ void PairLJCutCoulCutGPU::init_style() if (!atom->q_flag) error->all(FLERR,"Pair style lj/cut/coul/cut/gpu requires atom attribute q"); -/* - if (force->newton_pair) - error->all(FLERR,"Pair style lj/cut/coul/cut/gpu requires newton pair off"); -*/ // Repeat cutsq calculation because done after call to init_style double maxcut = -1.0; diff --git a/src/GPU/pair_lj_cut_coul_debye_gpu.cpp b/src/GPU/pair_lj_cut_coul_debye_gpu.cpp index ac96812146..d421505e2c 100644 --- a/src/GPU/pair_lj_cut_coul_debye_gpu.cpp +++ b/src/GPU/pair_lj_cut_coul_debye_gpu.cpp @@ -141,10 +141,6 @@ void PairLJCutCoulDebyeGPU::init_style() if (!atom->q_flag) error->all(FLERR,"Pair style lj/cut/coul/debye/gpu requires atom attribute q"); -/* - if (force->newton_pair) - error->all(FLERR,"Pair style lj/cut/coul/debye/gpu requires newton pair off"); -*/ // Repeat cutsq calculation because done after call to init_style double maxcut = -1.0; diff --git a/src/GPU/pair_lj_cut_coul_dsf_gpu.cpp b/src/GPU/pair_lj_cut_coul_dsf_gpu.cpp index b941c1f8ca..ea2262760e 100644 --- a/src/GPU/pair_lj_cut_coul_dsf_gpu.cpp +++ b/src/GPU/pair_lj_cut_coul_dsf_gpu.cpp @@ -151,10 +151,6 @@ void PairLJCutCoulDSFGPU::init_style() if (!atom->q_flag) error->all(FLERR,"Pair style lj/cut/coul/dsf/gpu requires atom attribute q"); -/* - if (force->newton_pair) - error->all(FLERR,"Pair style lj/cut/coul/dsf/gpu requires newton pair off"); -*/ // Repeat cutsq calculation because done after call to init_style double maxcut = -1.0; diff --git a/src/GPU/pair_lj_cut_coul_long_gpu.cpp b/src/GPU/pair_lj_cut_coul_long_gpu.cpp index 3ebf8a2dbe..44330d7987 100644 --- a/src/GPU/pair_lj_cut_coul_long_gpu.cpp +++ b/src/GPU/pair_lj_cut_coul_long_gpu.cpp @@ -152,10 +152,6 @@ void PairLJCutCoulLongGPU::init_style() if (!atom->q_flag) error->all(FLERR,"Pair style lj/cut/coul/long/gpu requires atom attribute q"); -/* - if (force->newton_pair) - error->all(FLERR,"Pair style lj/cut/coul/long/gpu requires newton pair off"); -*/ // Repeat cutsq calculation because done after call to init_style double maxcut = -1.0; diff --git a/src/GPU/pair_lj_cut_coul_msm_gpu.cpp b/src/GPU/pair_lj_cut_coul_msm_gpu.cpp index 0c064f9e62..7e88f81ecc 100644 --- a/src/GPU/pair_lj_cut_coul_msm_gpu.cpp +++ b/src/GPU/pair_lj_cut_coul_msm_gpu.cpp @@ -144,10 +144,6 @@ void PairLJCutCoulMSMGPU::init_style() if (!atom->q_flag) error->all(FLERR,"Pair style lj/cut/coul/cut/gpu requires atom attribute q"); -/* - if (force->newton_pair) - error->all(FLERR,"Pair style lj/cut/coul/msm/gpu requires newton pair off"); -*/ if (force->kspace->scalar_pressure_flag) error->all(FLERR,"Must use 'kspace_modify pressure/scalar no' with GPU MSM Pair styles"); diff --git a/src/GPU/pair_lj_cut_dipole_cut_gpu.cpp b/src/GPU/pair_lj_cut_dipole_cut_gpu.cpp index 2282546917..f90f48f3b1 100644 --- a/src/GPU/pair_lj_cut_dipole_cut_gpu.cpp +++ b/src/GPU/pair_lj_cut_dipole_cut_gpu.cpp @@ -143,10 +143,6 @@ void PairLJCutDipoleCutGPU::init_style() if (!atom->q_flag || !atom->mu_flag || !atom->torque_flag) error->all(FLERR,"Pair dipole/cut/gpu requires atom attributes q, mu, torque"); -/* - if (force->newton_pair) - error->all(FLERR,"Pair style dipole/cut/gpu requires newton pair off"); -*/ if (strcmp(update->unit_style,"electron") == 0) error->all(FLERR,"Cannot (yet) use 'electron' units with dipoles"); diff --git a/src/GPU/pair_lj_cut_dipole_long_gpu.cpp b/src/GPU/pair_lj_cut_dipole_long_gpu.cpp index 1caa1090ad..f0b3304cb4 100644 --- a/src/GPU/pair_lj_cut_dipole_long_gpu.cpp +++ b/src/GPU/pair_lj_cut_dipole_long_gpu.cpp @@ -155,10 +155,6 @@ void PairLJCutDipoleLongGPU::init_style() if (!atom->q_flag || !atom->mu_flag || !atom->torque_flag) error->all(FLERR,"Pair dipole/cut/gpu requires atom attributes q, mu, torque"); -/* - if (force->newton_pair) - error->all(FLERR,"Pair style dipole/cut/gpu requires newton pair off"); -*/ if (strcmp(update->unit_style,"electron") == 0) error->all(FLERR,"Cannot (yet) use 'electron' units with dipoles"); diff --git a/src/GPU/pair_lj_cut_gpu.cpp b/src/GPU/pair_lj_cut_gpu.cpp index 24496d6d8d..58a9b6748d 100644 --- a/src/GPU/pair_lj_cut_gpu.cpp +++ b/src/GPU/pair_lj_cut_gpu.cpp @@ -135,10 +135,6 @@ void PairLJCutGPU::init_style() { cut_respa = nullptr; -/* - if (force->newton_pair) - error->all(FLERR,"Pair style lj/cut/gpu requires newton pair off"); -*/ // Repeat cutsq calculation because done after call to init_style double maxcut = -1.0; diff --git a/src/GPU/pair_lj_cut_tip4p_long_gpu.cpp b/src/GPU/pair_lj_cut_tip4p_long_gpu.cpp index 4fe16b7a48..e3bb3fa1e0 100644 --- a/src/GPU/pair_lj_cut_tip4p_long_gpu.cpp +++ b/src/GPU/pair_lj_cut_tip4p_long_gpu.cpp @@ -168,10 +168,6 @@ void PairLJCutTIP4PLongGPU::init_style() error->all(FLERR,"Pair style lj/cut/tip4p/long/gpu requires atom IDs"); if (!atom->q_flag) error->all(FLERR, "Pair style lj/cut/tip4p/long/gpu requires atom attribute q"); -/* - if (force->newton_pair) - error->all(FLERR,"Pair style lj/cut/tip4p/long/gpu requires newton pair off"); -*/ if (force->bond == nullptr) error->all(FLERR,"Must use a bond style with TIP4P potential"); if (force->angle == nullptr) diff --git a/src/GPU/pair_lj_expand_coul_long_gpu.cpp b/src/GPU/pair_lj_expand_coul_long_gpu.cpp index 051a61cb79..5facfeeaf1 100644 --- a/src/GPU/pair_lj_expand_coul_long_gpu.cpp +++ b/src/GPU/pair_lj_expand_coul_long_gpu.cpp @@ -152,10 +152,6 @@ void PairLJExpandCoulLongGPU::init_style() if (!atom->q_flag) error->all(FLERR,"Pair style lj/cut/coul/long/gpu requires atom attribute q"); -/* - if (force->newton_pair) - error->all(FLERR,"Pair style lj/cut/coul/long/gpu requires newton pair off"); -*/ // Repeat cutsq calculation because done after call to init_style double maxcut = -1.0; diff --git a/src/GPU/pair_lj_expand_gpu.cpp b/src/GPU/pair_lj_expand_gpu.cpp index da125b7778..f582400e16 100644 --- a/src/GPU/pair_lj_expand_gpu.cpp +++ b/src/GPU/pair_lj_expand_gpu.cpp @@ -132,10 +132,6 @@ void PairLJExpandGPU::compute(int eflag, int vflag) void PairLJExpandGPU::init_style() { -/* - if (force->newton_pair) - error->all(FLERR,"Pair style lj/expand/gpu requires newton pair off"); -*/ // Repeat cutsq calculation because done after call to init_style double maxcut = -1.0; diff --git a/src/GPU/pair_lj_gromacs_gpu.cpp b/src/GPU/pair_lj_gromacs_gpu.cpp index abfc415ac5..14d4d72b91 100644 --- a/src/GPU/pair_lj_gromacs_gpu.cpp +++ b/src/GPU/pair_lj_gromacs_gpu.cpp @@ -134,10 +134,6 @@ void PairLJGromacsGPU::compute(int eflag, int vflag) void PairLJGromacsGPU::init_style() { -/* - if (force->newton_pair) - error->all(FLERR,"Pair style lj/gromacs/gpu requires newton pair off"); -*/ // Repeat cutsq calculation because done after call to init_style double maxcut = -1.0; diff --git a/src/GPU/pair_lj_sdk_coul_long_gpu.cpp b/src/GPU/pair_lj_sdk_coul_long_gpu.cpp index 2e9bc6619e..bf8cc294fe 100644 --- a/src/GPU/pair_lj_sdk_coul_long_gpu.cpp +++ b/src/GPU/pair_lj_sdk_coul_long_gpu.cpp @@ -156,10 +156,6 @@ void PairLJSDKCoulLongGPU::init_style() { if (!atom->q_flag) error->all(FLERR,"Pair style lj/sdk/coul/long/gpu requires atom attribute q"); -/* - if (force->newton_pair) - error->all(FLERR,"Pair style lj/sdk/coul/long/gpu requires newton pair off"); -*/ // Repeat cutsq calculation because done after call to init_style double maxcut = -1.0; diff --git a/src/GPU/pair_lj_sdk_gpu.cpp b/src/GPU/pair_lj_sdk_gpu.cpp index 6e7eeea20b..f3f6a80195 100644 --- a/src/GPU/pair_lj_sdk_gpu.cpp +++ b/src/GPU/pair_lj_sdk_gpu.cpp @@ -137,10 +137,6 @@ void PairLJSDKGPU::compute(int eflag, int vflag) void PairLJSDKGPU::init_style() { -/* - if (force->newton_pair) - error->all(FLERR,"Pair style lj/sdk/gpu requires newton pair off"); -*/ // Repeat cutsq calculation because done after call to init_style double maxcut = -1.0; diff --git a/src/GPU/pair_lj_sf_dipole_sf_gpu.cpp b/src/GPU/pair_lj_sf_dipole_sf_gpu.cpp index cfaede824a..503108e22a 100644 --- a/src/GPU/pair_lj_sf_dipole_sf_gpu.cpp +++ b/src/GPU/pair_lj_sf_dipole_sf_gpu.cpp @@ -142,10 +142,6 @@ void PairLJSFDipoleSFGPU::init_style() if (!atom->q_flag || !atom->mu_flag || !atom->torque_flag) error->all(FLERR,"Pair dipole/sf/gpu requires atom attributes q, mu, torque"); -/* - if (force->newton_pair) - error->all(FLERR,"Pair style dipole/sf/gpu requires newton pair off"); -*/ if (strcmp(update->unit_style,"electron") == 0) error->all(FLERR,"Cannot (yet) use 'electron' units with dipoles"); diff --git a/src/GPU/pair_lj_smooth_gpu.cpp b/src/GPU/pair_lj_smooth_gpu.cpp index d5ad58bd56..2c6685ac9d 100644 --- a/src/GPU/pair_lj_smooth_gpu.cpp +++ b/src/GPU/pair_lj_smooth_gpu.cpp @@ -136,10 +136,6 @@ void PairLJSmoothGPU::compute(int eflag, int vflag) void PairLJSmoothGPU::init_style() { //cut_respa = nullptr; -/* - - if (force->newton_pair) error->all(FLERR, "Pair style lj/smooth/gpu requires newton pair off"); -*/ // Repeat cutsq calculation because done after call to init_style double maxcut = -1.0; diff --git a/src/GPU/pair_mie_cut_gpu.cpp b/src/GPU/pair_mie_cut_gpu.cpp index abb797a723..62673e7700 100644 --- a/src/GPU/pair_mie_cut_gpu.cpp +++ b/src/GPU/pair_mie_cut_gpu.cpp @@ -132,10 +132,6 @@ void PairMIECutGPU::init_style() { cut_respa = nullptr; -/* - if (force->newton_pair) - error->all(FLERR,"Pair style mie/cut/gpu requires newton pair off"); -*/ // Repeat cutsq calculation because done after call to init_style double maxcut = -1.0; diff --git a/src/GPU/pair_morse_gpu.cpp b/src/GPU/pair_morse_gpu.cpp index b89848c03a..e8e57560eb 100644 --- a/src/GPU/pair_morse_gpu.cpp +++ b/src/GPU/pair_morse_gpu.cpp @@ -128,10 +128,6 @@ void PairMorseGPU::compute(int eflag, int vflag) void PairMorseGPU::init_style() { -/* - if (force->newton_pair) - error->all(FLERR,"Pair style morse/gpu requires newton pair off"); -*/ // Repeat cutsq calculation because done after call to init_style double maxcut = -1.0; diff --git a/src/GPU/pair_resquared_gpu.cpp b/src/GPU/pair_resquared_gpu.cpp index 6293526cc5..5b6799c862 100644 --- a/src/GPU/pair_resquared_gpu.cpp +++ b/src/GPU/pair_resquared_gpu.cpp @@ -159,10 +159,6 @@ void PairRESquaredGPU::compute(int eflag, int vflag) void PairRESquaredGPU::init_style() { -/* - if (force->newton_pair) - error->all(FLERR,"Pair style resquared/gpu requires newton pair off"); -*/ if (!atom->ellipsoid_flag) error->all(FLERR,"Pair resquared/gpu requires atom style ellipsoid"); diff --git a/src/GPU/pair_soft_gpu.cpp b/src/GPU/pair_soft_gpu.cpp index 45af05895f..597d56830e 100644 --- a/src/GPU/pair_soft_gpu.cpp +++ b/src/GPU/pair_soft_gpu.cpp @@ -133,10 +133,6 @@ void PairSoftGPU::compute(int eflag, int vflag) void PairSoftGPU::init_style() { -/* - if (force->newton_pair) - error->all(FLERR,"Pair style soft/gpu requires newton pair off"); -*/ // Repeat cutsq calculation because done after call to init_style double maxcut = -1.0; diff --git a/src/GPU/pair_sw_gpu.cpp b/src/GPU/pair_sw_gpu.cpp index c4ffeb0a12..69cafd2972 100644 --- a/src/GPU/pair_sw_gpu.cpp +++ b/src/GPU/pair_sw_gpu.cpp @@ -148,10 +148,6 @@ void PairSWGPU::init_style() if (atom->tag_enable == 0) error->all(FLERR,"Pair style sw/gpu requires atom IDs"); -/* - if (force->newton_pair != 0) - error->all(FLERR,"Pair style sw/gpu requires newton pair off"); -*/ double **c1, **c2, **c3, **c4, **c5, **c6; double **ncutsq, **ncut, **sigma, **powerp, **powerq, **sigma_gamma; diff --git a/src/GPU/pair_table_gpu.cpp b/src/GPU/pair_table_gpu.cpp index f6d1b83204..100a8a13a5 100644 --- a/src/GPU/pair_table_gpu.cpp +++ b/src/GPU/pair_table_gpu.cpp @@ -132,10 +132,6 @@ void PairTableGPU::compute(int eflag, int vflag) void PairTableGPU::init_style() { -/* - if (force->newton_pair) - error->all(FLERR,"Pair style table/gpu requires newton pair off"); -*/ int ntypes = atom->ntypes; diff --git a/src/GPU/pair_tersoff_gpu.cpp b/src/GPU/pair_tersoff_gpu.cpp index 3e3e812018..891b5051e6 100644 --- a/src/GPU/pair_tersoff_gpu.cpp +++ b/src/GPU/pair_tersoff_gpu.cpp @@ -154,10 +154,6 @@ void PairTersoffGPU::init_style() if (atom->tag_enable == 0) error->all(FLERR,"Pair style tersoff/gpu requires atom IDs"); -/* - if (force->newton_pair != 0) - error->all(FLERR,"Pair style tersoff/gpu requires newton pair off"); -*/ double *lam1, *lam2, *lam3, *powermint; double *biga, *bigb, *bigr, *bigd; diff --git a/src/GPU/pair_tersoff_mod_gpu.cpp b/src/GPU/pair_tersoff_mod_gpu.cpp index cce1e18006..703ce54ad1 100644 --- a/src/GPU/pair_tersoff_mod_gpu.cpp +++ b/src/GPU/pair_tersoff_mod_gpu.cpp @@ -148,10 +148,6 @@ void PairTersoffMODGPU::init_style() if (atom->tag_enable == 0) error->all(FLERR,"Pair style tersoff/mod/gpu requires atom IDs"); -/* - if (force->newton_pair != 0) - error->all(FLERR,"Pair style tersoff/mod/gpu requires newton pair off"); -*/ double *lam1, *lam2, *lam3, *powermint; double *biga, *bigb, *bigr, *bigd; diff --git a/src/GPU/pair_tersoff_zbl_gpu.cpp b/src/GPU/pair_tersoff_zbl_gpu.cpp index 3b0e876ca8..a272815f94 100644 --- a/src/GPU/pair_tersoff_zbl_gpu.cpp +++ b/src/GPU/pair_tersoff_zbl_gpu.cpp @@ -155,10 +155,6 @@ void PairTersoffZBLGPU::init_style() if (atom->tag_enable == 0) error->all(FLERR,"Pair style tersoff/zbl/gpu requires atom IDs"); -/* - if (force->newton_pair != 0) - error->all(FLERR,"Pair style tersoff/zbl/gpu requires newton pair off"); -*/ double *lam1, *lam2, *lam3, *powermint; double *biga, *bigb, *bigr, *bigd; diff --git a/src/GPU/pair_ufm_gpu.cpp b/src/GPU/pair_ufm_gpu.cpp index 01d8675f9a..6d8b283d94 100644 --- a/src/GPU/pair_ufm_gpu.cpp +++ b/src/GPU/pair_ufm_gpu.cpp @@ -136,10 +136,6 @@ void PairUFMGPU::init_style() { // cut_respa = nullptr; -/* - if (force->newton_pair) - error->all(FLERR,"Pair style ufm/gpu requires newton pair off"); -*/ // Repeat cutsq calculation because done after call to init_style double maxcut = -1.0; diff --git a/src/GPU/pair_vashishta_gpu.cpp b/src/GPU/pair_vashishta_gpu.cpp index 6cab954c10..cc3ed487e4 100644 --- a/src/GPU/pair_vashishta_gpu.cpp +++ b/src/GPU/pair_vashishta_gpu.cpp @@ -156,10 +156,6 @@ void PairVashishtaGPU::init_style() if (atom->tag_enable == 0) error->all(FLERR,"Pair style vashishta/gpu requires atom IDs"); -/* - if (force->newton_pair != 0) - error->all(FLERR,"Pair style vashishta/gpu requires newton pair off"); -*/ double *cutsq, *r0, *gamma, *eta; double *lam1inv, *lam4inv, *zizj, *mbigd; diff --git a/src/GPU/pair_yukawa_colloid_gpu.cpp b/src/GPU/pair_yukawa_colloid_gpu.cpp index 0505eac4bd..831fa24b22 100644 --- a/src/GPU/pair_yukawa_colloid_gpu.cpp +++ b/src/GPU/pair_yukawa_colloid_gpu.cpp @@ -141,10 +141,6 @@ void PairYukawaColloidGPU::init_style() if (!atom->sphere_flag) error->all(FLERR,"Pair yukawa/colloid/gpu requires atom style sphere"); -/* - if (force->newton_pair) - error->all(FLERR,"Pair style yukawa/colloid/gpu requires newton pair off"); -*/ // Repeat cutsq calculation because done after call to init_style double maxcut = -1.0; diff --git a/src/GPU/pair_yukawa_gpu.cpp b/src/GPU/pair_yukawa_gpu.cpp index 336efd5d40..83d43d8203 100644 --- a/src/GPU/pair_yukawa_gpu.cpp +++ b/src/GPU/pair_yukawa_gpu.cpp @@ -130,10 +130,6 @@ void PairYukawaGPU::compute(int eflag, int vflag) void PairYukawaGPU::init_style() { -/* - if (force->newton_pair) - error->all(FLERR,"Pair style yukawa/gpu requires newton pair off"); -*/ // Repeat cutsq calculation because done after call to init_style double maxcut = -1.0; diff --git a/src/GPU/pair_zbl_gpu.cpp b/src/GPU/pair_zbl_gpu.cpp index 3552e0127a..efa86b950f 100644 --- a/src/GPU/pair_zbl_gpu.cpp +++ b/src/GPU/pair_zbl_gpu.cpp @@ -132,10 +132,6 @@ void PairZBLGPU::compute(int eflag, int vflag) void PairZBLGPU::init_style() { -/* - if (force->newton_pair) - error->all(FLERR,"Pair style zbl/gpu requires newton pair off"); -*/ // Repeat cutsq calculation because done after call to init_style double maxcut = -1.0;