diff --git a/src/GPU/pair_amoeba_gpu.cpp b/src/GPU/pair_amoeba_gpu.cpp index 8db2a901da..5bc2b3a48c 100644 --- a/src/GPU/pair_amoeba_gpu.cpp +++ b/src/GPU/pair_amoeba_gpu.cpp @@ -234,7 +234,7 @@ void PairAmoebaGPU::multipole_real() int inum, host_start; bool success = true; - int *ilist, *numneigh, **firstneigh; + int *ilist, *numneigh; double sublo[3],subhi[3]; if (domain->triclinic == 0) { @@ -249,15 +249,15 @@ void PairAmoebaGPU::multipole_real() } inum = atom->nlocal; - firstneigh = amoeba_gpu_precompute(neighbor->ago, inum, nall, atom->x, - atom->type, amtype, amgroup, rpole, - nullptr, nullptr, nullptr, - sublo, subhi, atom->tag, - atom->nspecial, atom->special, - atom->nspecial15, atom->special15, - eflag, vflag, eflag_atom, vflag_atom, - host_start, &ilist, &numneigh, cpu_time, - success, atom->q, domain->boxlo, domain->prd); + amoeba_gpu_precompute(neighbor->ago, inum, nall, atom->x, + atom->type, amtype, amgroup, rpole, + nullptr, nullptr, nullptr, + sublo, subhi, atom->tag, + atom->nspecial, atom->special, + atom->nspecial15, atom->special15, + eflag, vflag, eflag_atom, vflag_atom, + host_start, &ilist, &numneigh, cpu_time, + success, atom->q, domain->boxlo, domain->prd); if (!success) error->one(FLERR,"Insufficient memory on accelerator"); @@ -303,7 +303,7 @@ void PairAmoebaGPU::multipole_real() void PairAmoebaGPU::induce() { bool done; - int i,j,m,ii,itype; + int i,j,m,itype; int iter,maxiter; double polmin; double eps,epsold; @@ -313,9 +313,6 @@ void PairAmoebaGPU::induce() double sum,sump,term; double reduce[4],allreduce[4]; - int debug = 1; - - // set cutoffs, taper coeffs, and PME params // create qfac here, free at end of polar() @@ -702,11 +699,9 @@ void PairAmoebaGPU::udirect2b(double **field, double **fieldp) return; } - int eflag=1, vflag=1; - int nall = atom->nlocal + atom->nghost; - int inum, host_start; - + int inum; double sublo[3],subhi[3]; + if (domain->triclinic == 0) { sublo[0] = domain->sublo[0]; sublo[1] = domain->sublo[1]; @@ -786,19 +781,19 @@ void PairAmoebaGPU::udirect2b(double **field, double **fieldp) void PairAmoebaGPU::udirect2b_cpu() { - int i,j,k,m,n,ii,jj,kk,kkk,jextra,ndip,itype,jtype,igroup,jgroup; + int i,j,m,n,ii,jj,jextra,ndip,itype,jtype,igroup,jgroup; double xr,yr,zr,r,r2; double rr1,rr2,rr3,rr5; double bfac,exp2a; double ralpha,aefac; double aesq2,aesq2n; - double pdi,pti,ddi; + double pdi,pti; double pgamma; double damp,expdamp; double scale3,scale5; - double scale7,scalek; + double scalek; double bn[4],bcn[3]; - double factor_dscale,factor_pscale,factor_uscale,factor_wscale; + double factor_uscale; int inum,jnum; int *ilist,*jlist,*numneigh,**firstneigh; @@ -839,7 +834,6 @@ void PairAmoebaGPU::udirect2b_cpu() pdi = pdamp[itype]; pti = thole[itype]; - ddi = dirdamp[itype]; // evaluate all sites within the cutoff distance @@ -856,15 +850,8 @@ void PairAmoebaGPU::udirect2b_cpu() jtype = amtype[j]; jgroup = amgroup[j]; - factor_wscale = special_polar_wscale[sbmask15(jextra)]; - if (igroup == jgroup) { - factor_pscale = special_polar_piscale[sbmask15(jextra)]; - factor_dscale = polar_dscale; - factor_uscale = polar_uscale; - } else { - factor_pscale = special_polar_pscale[sbmask15(jextra)]; - factor_dscale = factor_uscale = 1.0; - } + if (igroup == jgroup) factor_uscale = polar_uscale; + else factor_uscale = 1.0; r = sqrt(r2); rr1 = 1.0 / r; @@ -1251,10 +1238,6 @@ void PairAmoebaGPU::umutual2b(double **field, double **fieldp) return; } - int eflag=1, vflag=1; - int nall = atom->nlocal + atom->nghost; - int inum; - double sublo[3],subhi[3]; if (domain->triclinic == 0) { sublo[0] = domain->sublo[0]; @@ -1266,7 +1249,6 @@ void PairAmoebaGPU::umutual2b(double **field, double **fieldp) } else { domain->bbox(domain->sublo_lamda,domain->subhi_lamda,sublo,subhi); } - inum = atom->nlocal; // select the correct cutoff (off2) for the term @@ -1291,8 +1273,6 @@ void PairAmoebaGPU::polar_real() int eflag=1, vflag=1; double **f = atom->f; - int nall = atom->nlocal + atom->nghost; - int inum; double sublo[3],subhi[3]; if (domain->triclinic == 0) { @@ -1305,7 +1285,6 @@ void PairAmoebaGPU::polar_real() } else { domain->bbox(domain->sublo_lamda,domain->subhi_lamda,sublo,subhi); } - inum = atom->nlocal; // select the correct cutoff and aewald for the term diff --git a/src/GPU/pair_hippo_gpu.cpp b/src/GPU/pair_hippo_gpu.cpp index bf3e113ea7..1f0f3e820a 100644 --- a/src/GPU/pair_hippo_gpu.cpp +++ b/src/GPU/pair_hippo_gpu.cpp @@ -255,7 +255,7 @@ void PairHippoGPU::repulsion() int inum, host_start; bool success = true; - int *ilist, *numneigh, **firstneigh; + int *ilist, *numneigh; double sublo[3],subhi[3]; if (domain->triclinic == 0) { @@ -270,15 +270,15 @@ void PairHippoGPU::repulsion() } inum = atom->nlocal; - firstneigh = hippo_gpu_precompute(neighbor->ago, inum, nall, atom->x, - atom->type, amtype, amgroup, rpole, - nullptr, nullptr, nullptr, - sublo, subhi, atom->tag, - atom->nspecial, atom->special, - atom->nspecial15, atom->special15, - eflag, vflag, eflag_atom, vflag_atom, - host_start, &ilist, &numneigh, cpu_time, - success, atom->q, domain->boxlo, domain->prd); + hippo_gpu_precompute(neighbor->ago, inum, nall, atom->x, + atom->type, amtype, amgroup, rpole, + nullptr, nullptr, nullptr, + sublo, subhi, atom->tag, + atom->nspecial, atom->special, + atom->nspecial15, atom->special15, + eflag, vflag, eflag_atom, vflag_atom, + host_start, &ilist, &numneigh, cpu_time, + success, atom->q, domain->boxlo, domain->prd); // select the correct cutoff for the term @@ -321,13 +321,8 @@ void PairHippoGPU::dispersion_real() return; } - int eflag=1, vflag=1; - int nall = atom->nlocal + atom->nghost; - int inum, host_start; - - int *ilist, *numneigh, **firstneigh; - double sublo[3],subhi[3]; + if (domain->triclinic == 0) { sublo[0] = domain->sublo[0]; sublo[1] = domain->sublo[1]; @@ -338,7 +333,6 @@ void PairHippoGPU::dispersion_real() } else { domain->bbox(domain->sublo_lamda,domain->subhi_lamda,sublo,subhi); } - inum = atom->nlocal; // select the correct cutoff for the term @@ -366,7 +360,7 @@ void PairHippoGPU::multipole_real() int inum, host_start; bool success = true; - int *ilist, *numneigh, **firstneigh; + int *ilist, *numneigh; double sublo[3],subhi[3]; if (domain->triclinic == 0) { @@ -425,7 +419,7 @@ void PairHippoGPU::multipole_real() void PairHippoGPU::induce() { bool done; - int i,j,m,ii,itype; + int i,j,m,itype; int iter,maxiter; double polmin; double eps,epsold; @@ -435,8 +429,6 @@ void PairHippoGPU::induce() double sum,sump,term; double reduce[4],allreduce[4]; - int debug = 1; - // set cutoffs, taper coeffs, and PME params // create qfac here, free at end of polar() @@ -823,11 +815,9 @@ void PairHippoGPU::udirect2b(double **field, double **fieldp) return; } - int eflag=1, vflag=1; - int nall = atom->nlocal + atom->nghost; - int inum, host_start; - + int inum; double sublo[3],subhi[3]; + if (domain->triclinic == 0) { sublo[0] = domain->sublo[0]; sublo[1] = domain->sublo[1]; @@ -887,19 +877,18 @@ void PairHippoGPU::udirect2b(double **field, double **fieldp) void PairHippoGPU::udirect2b_cpu() { - int i,j,k,m,n,ii,jj,kk,kkk,jextra,ndip,itype,jtype,igroup,jgroup; + int i,j,m,n,ii,jj,jextra,ndip,itype,jtype,igroup,jgroup; double xr,yr,zr,r,r2; double rr1,rr2,rr3,rr5; double bfac,exp2a; double ralpha,aefac; double aesq2,aesq2n; - double pdi,pti,ddi; + double pdi,pti; double pgamma; double damp,expdamp; - double scale3,scale5; - double scale7,scalek; + double scale3,scale5,scalek; double bn[4],bcn[3]; - double factor_dscale,factor_pscale,factor_uscale,factor_wscale; + double factor_uscale; int inum,jnum; int *ilist,*jlist,*numneigh,**firstneigh; @@ -940,7 +929,6 @@ void PairHippoGPU::udirect2b_cpu() pdi = pdamp[itype]; pti = thole[itype]; - ddi = dirdamp[itype]; // evaluate all sites within the cutoff distance @@ -957,15 +945,8 @@ void PairHippoGPU::udirect2b_cpu() jtype = amtype[j]; jgroup = amgroup[j]; - factor_wscale = special_polar_wscale[sbmask15(jextra)]; - if (igroup == jgroup) { - factor_pscale = special_polar_piscale[sbmask15(jextra)]; - factor_dscale = polar_dscale; - factor_uscale = polar_uscale; - } else { - factor_pscale = special_polar_pscale[sbmask15(jextra)]; - factor_dscale = factor_uscale = 1.0; - } + if (igroup == jgroup) factor_uscale = polar_uscale; + else factor_uscale = 1.0; r = sqrt(r2); rr1 = 1.0 / r; @@ -1033,7 +1014,6 @@ void PairHippoGPU::udirect2b_cpu() void PairHippoGPU::ufield0c(double **field, double **fieldp) { - int i,j; double term; double time0,time1,time2; @@ -1309,10 +1289,6 @@ void PairHippoGPU::umutual2b(double **field, double **fieldp) return; } - int eflag=1, vflag=1; - int nall = atom->nlocal + atom->nghost; - int inum; - double sublo[3],subhi[3]; if (domain->triclinic == 0) { sublo[0] = domain->sublo[0]; @@ -1324,7 +1300,6 @@ void PairHippoGPU::umutual2b(double **field, double **fieldp) } else { domain->bbox(domain->sublo_lamda,domain->subhi_lamda,sublo,subhi); } - inum = atom->nlocal; // select the correct cutoff (off2) for the term @@ -1350,10 +1325,8 @@ void PairHippoGPU::polar_real() int eflag=1, vflag=1; double **f = atom->f; - int nall = atom->nlocal + atom->nghost; - int inum; - double sublo[3],subhi[3]; + if (domain->triclinic == 0) { sublo[0] = domain->sublo[0]; sublo[1] = domain->sublo[1]; @@ -1364,7 +1337,6 @@ void PairHippoGPU::polar_real() } else { domain->bbox(domain->sublo_lamda,domain->subhi_lamda,sublo,subhi); } - inum = atom->nlocal; // select the correct cutoff and aewald for the term