diff --git a/src/GPU/Install.sh b/src/GPU/Install.sh index 0ff436e95d..9bc2d84ace 100644 --- a/src/GPU/Install.sh +++ b/src/GPU/Install.sh @@ -132,7 +132,7 @@ if (test $1 = 1) then if (test -e ../Makefile.package) then sed -i -e 's/[^ \t]*gpu[^ \t]* //' ../Makefile.package - sed -i -e 's|^PKG_PATH =[ \t]*|&-L../../lib/gpu |' ../Makefile.package + sed -i -e 's|^PKG_PATH =[ \t]*|&-L../../lib/gpu$(LIBOBJDIR) |' ../Makefile.package sed -i -e 's|^PKG_LIB =[ \t]*|&-lgpu |' ../Makefile.package sed -i -e 's|^PKG_SYSINC =[ \t]*|&$(gpu_SYSINC) |' ../Makefile.package sed -i -e 's|^PKG_SYSLIB =[ \t]*|&$(gpu_SYSLIB) |' ../Makefile.package diff --git a/src/GPU/pair_born_coul_long_gpu.cpp b/src/GPU/pair_born_coul_long_gpu.cpp index 4e457de4a5..b6a7e57038 100644 --- a/src/GPU/pair_born_coul_long_gpu.cpp +++ b/src/GPU/pair_born_coul_long_gpu.cpp @@ -182,8 +182,8 @@ void PairBornCoulLongGPU::init_style() int success = borncl_gpu_init(atom->ntypes+1, cutsq, rhoinv, born1, born2, born3, a, c, d, sigma, offset, force->special_lj, atom->nlocal, - atom->nlocal+atom->nghost, 300, maxspecial, - cell_size, gpu_mode, screen, cut_ljsq, + atom->nlocal+atom->nghost, 300, maxspecial, + cell_size, gpu_mode, screen, cut_ljsq, cut_coulsq, force->special_coul, force->qqrd2e, g_ewald); diff --git a/src/GPU/pair_born_coul_wolf_gpu.cpp b/src/GPU/pair_born_coul_wolf_gpu.cpp index 4a7e0f223c..931252be6b 100644 --- a/src/GPU/pair_born_coul_wolf_gpu.cpp +++ b/src/GPU/pair_born_coul_wolf_gpu.cpp @@ -71,7 +71,7 @@ double borncw_gpu_bytes(); /* ---------------------------------------------------------------------- */ PairBornCoulWolfGPU::PairBornCoulWolfGPU(LAMMPS *lmp) : PairBornCoulWolf(lmp), - gpu_mode(GPU_FORCE) + gpu_mode(GPU_FORCE) { respa_enable = 0; reinitflag = 0; diff --git a/src/GPU/pair_born_gpu.cpp b/src/GPU/pair_born_gpu.cpp index e80a6509ad..46729ab77c 100644 --- a/src/GPU/pair_born_gpu.cpp +++ b/src/GPU/pair_born_gpu.cpp @@ -155,7 +155,7 @@ void PairBornGPU::init_style() born1, born2, born3, a, c, d, sigma, offset, force->special_lj, atom->nlocal, atom->nlocal+atom->nghost, 300, maxspecial, - cell_size, gpu_mode, screen); + cell_size, gpu_mode, screen); GPU_EXTRA::check_flag(success,error,world); if (gpu_mode == GPU_FORCE) { diff --git a/src/GPU/pair_lj_gromacs_gpu.cpp b/src/GPU/pair_lj_gromacs_gpu.cpp index 5833b8198f..d749eacba3 100644 --- a/src/GPU/pair_lj_gromacs_gpu.cpp +++ b/src/GPU/pair_lj_gromacs_gpu.cpp @@ -153,7 +153,7 @@ void PairLJGromacsGPU::init_style() maxspecial=atom->maxspecial; int success = ljgrm_gpu_init(atom->ntypes+1, cutsq, lj1, lj2, lj3, lj4, - force->special_lj, atom->nlocal, + force->special_lj, atom->nlocal, atom->nlocal+atom->nghost, 300, maxspecial, cell_size, gpu_mode, screen, ljsw1, ljsw2, ljsw3, ljsw4, ljsw5, cut_inner, cut_inner_sq); @@ -215,31 +215,31 @@ void PairLJGromacsGPU::cpu_compute(int start, int inum, int eflag, if (rsq < cutsq[itype][jtype]) { r2inv = 1.0/rsq; - r6inv = r2inv*r2inv*r2inv; + r6inv = r2inv*r2inv*r2inv; forcelj = r6inv * (lj1[itype][jtype]*r6inv - lj2[itype][jtype]); - if (rsq > cut_inner_sq[itype][jtype]) { + if (rsq > cut_inner_sq[itype][jtype]) { r = sqrt(rsq); t = r - cut_inner[itype][jtype]; - fswitch = r*t*t*(ljsw1[itype][jtype] + ljsw2[itype][jtype]*t); - forcelj += fswitch; + fswitch = r*t*t*(ljsw1[itype][jtype] + ljsw2[itype][jtype]*t); + forcelj += fswitch; } - fpair = factor_lj*forcelj * r2inv; + fpair = factor_lj*forcelj * r2inv; - f[i][0] += delx*fpair; - f[i][1] += dely*fpair; - f[i][2] += delz*fpair; + f[i][0] += delx*fpair; + f[i][1] += dely*fpair; + f[i][2] += delz*fpair; - if (eflag) { - evdwl = r6inv * (lj3[itype][jtype]*r6inv - lj4[itype][jtype]); - evdwl += ljsw5[itype][jtype]; + if (eflag) { + evdwl = r6inv * (lj3[itype][jtype]*r6inv - lj4[itype][jtype]); + evdwl += ljsw5[itype][jtype]; if (rsq > cut_inner_sq[itype][jtype]) { eswitch = t*t*t*(ljsw3[itype][jtype] + ljsw4[itype][jtype]*t); evdwl += eswitch; } - evdwl *= factor_lj; - } + evdwl *= factor_lj; + } - if (evflag) ev_tally_full(i,evdwl,0.0,fpair,delx,dely,delz); + if (evflag) ev_tally_full(i,evdwl,0.0,fpair,delx,dely,delz); } } } diff --git a/src/GPU/pair_sw_gpu.cpp b/src/GPU/pair_sw_gpu.cpp index 67faf98da4..d2d21a131a 100644 --- a/src/GPU/pair_sw_gpu.cpp +++ b/src/GPU/pair_sw_gpu.cpp @@ -115,7 +115,7 @@ void PairSWGPU::compute(int eflag, int vflag) numneigh = list->numneigh; firstneigh = list->firstneigh; - sw_gpu_compute(neighbor->ago, atom->nlocal, nall, inum+list->gnum, + sw_gpu_compute(neighbor->ago, inum, nall, inum+list->gnum, atom->x, atom->type, ilist, numneigh, firstneigh, eflag, vflag, eflag_atom, vflag_atom, host_start, cpu_time, success); diff --git a/src/GPU/pair_tersoff_gpu.cpp b/src/GPU/pair_tersoff_gpu.cpp index 7b225de729..41d8e6b751 100644 --- a/src/GPU/pair_tersoff_gpu.cpp +++ b/src/GPU/pair_tersoff_gpu.cpp @@ -119,7 +119,7 @@ void PairTersoffGPU::compute(int eflag, int vflag) numneigh = list->numneigh; firstneigh = list->firstneigh; - tersoff_gpu_compute(neighbor->ago, atom->nlocal, nall, inum+list->gnum, + tersoff_gpu_compute(neighbor->ago, inum, nall, inum+list->gnum, atom->x, atom->type, ilist, numneigh, firstneigh, eflag, vflag, eflag_atom, vflag_atom, host_start, cpu_time, success); diff --git a/src/GPU/pair_tersoff_mod_gpu.cpp b/src/GPU/pair_tersoff_mod_gpu.cpp index 3313904d16..25ea2cb99f 100644 --- a/src/GPU/pair_tersoff_mod_gpu.cpp +++ b/src/GPU/pair_tersoff_mod_gpu.cpp @@ -112,7 +112,7 @@ void PairTersoffMODGPU::compute(int eflag, int vflag) numneigh = list->numneigh; firstneigh = list->firstneigh; - tersoff_mod_gpu_compute(neighbor->ago, atom->nlocal, nall, inum+list->gnum, + tersoff_mod_gpu_compute(neighbor->ago, inum, nall, inum+list->gnum, atom->x, atom->type, ilist, numneigh, firstneigh, eflag, vflag, eflag_atom, vflag_atom, host_start, cpu_time, success); diff --git a/src/GPU/pair_tersoff_zbl_gpu.cpp b/src/GPU/pair_tersoff_zbl_gpu.cpp index 86f02e49ef..b4b679b7d0 100644 --- a/src/GPU/pair_tersoff_zbl_gpu.cpp +++ b/src/GPU/pair_tersoff_zbl_gpu.cpp @@ -120,7 +120,7 @@ void PairTersoffZBLGPU::compute(int eflag, int vflag) numneigh = list->numneigh; firstneigh = list->firstneigh; - tersoff_zbl_gpu_compute(neighbor->ago, atom->nlocal, nall, inum+list->gnum, + tersoff_zbl_gpu_compute(neighbor->ago, inum, nall, inum+list->gnum, atom->x, atom->type, ilist, numneigh, firstneigh, eflag, vflag, eflag_atom, vflag_atom, host_start, cpu_time, success); diff --git a/src/GPU/pair_zbl_gpu.cpp b/src/GPU/pair_zbl_gpu.cpp index faf6e9b29d..f1f6bdd44b 100644 --- a/src/GPU/pair_zbl_gpu.cpp +++ b/src/GPU/pair_zbl_gpu.cpp @@ -210,15 +210,15 @@ void PairZBLGPU::cpu_compute(int start, int inum, int eflag, int vflag, jtype = type[j]; if (rsq < cut_globalsq) { - r = sqrt(rsq); + r = sqrt(rsq); fpair = dzbldr(r, itype, jtype); - if (rsq > cut_innersq) { - t = r - cut_inner; - fswitch = t*t * - (sw1[itype][jtype] + sw2[itype][jtype]*t); - fpair += fswitch; - } + if (rsq > cut_innersq) { + t = r - cut_inner; + fswitch = t*t * + (sw1[itype][jtype] + sw2[itype][jtype]*t); + fpair += fswitch; + } fpair *= -1.0/r; f[i][0] += delx*fpair; @@ -227,12 +227,12 @@ void PairZBLGPU::cpu_compute(int start, int inum, int eflag, int vflag, if (eflag) { evdwl = e_zbl(r, itype, jtype); - evdwl += sw5[itype][jtype]; - if (rsq > cut_innersq) { - eswitch = t*t*t * - (sw3[itype][jtype] + sw4[itype][jtype]*t); - evdwl += eswitch; - } + evdwl += sw5[itype][jtype]; + if (rsq > cut_innersq) { + eswitch = t*t*t * + (sw3[itype][jtype] + sw4[itype][jtype]*t); + evdwl += eswitch; + } } if (evflag) ev_tally_full(i,evdwl,0.0,fpair,delx,dely,delz);