diff --git a/src/AMOEBA/amoeba_convolution.cpp b/src/AMOEBA/amoeba_convolution.cpp index dd381fd581..e3723c42f5 100644 --- a/src/AMOEBA/amoeba_convolution.cpp +++ b/src/AMOEBA/amoeba_convolution.cpp @@ -291,7 +291,7 @@ FFT_SCALAR *AmoebaConvolution::pre_convolution_3d() debug_scalar(GRIDBRICK_OUT,"PRE Convo / PRE Grid3d"); #endif - gc->reverse_comm(Grid3d::PAIR,amoeba,1,sizeof(FFT_SCALAR),which, + gc->reverse_comm(Grid3d::PAIR,amoeba,which,1,sizeof(FFT_SCALAR), gc_buf1,gc_buf2,MPI_FFT_SCALAR); #if DEBUG_AMOEBA @@ -354,7 +354,7 @@ FFT_SCALAR *AmoebaConvolution::pre_convolution_4d() debug_scalar(GRIDBRICK_OUT,"PRE Convo / PRE Grid3d"); #endif - gc->reverse_comm(Grid3d::PAIR,amoeba,2,sizeof(FFT_SCALAR),which, + gc->reverse_comm(Grid3d::PAIR,amoeba,which,2,sizeof(FFT_SCALAR), gc_buf1,gc_buf2,MPI_FFT_SCALAR); #if DEBUG_AMOEBA @@ -443,7 +443,7 @@ void *AmoebaConvolution::post_convolution_3d() debug_scalar(GRIDBRICK_IN,"POST Convo / PRE grid3d"); debug_file(GRIDBRICK_IN,"post.convo.pre.grid3d"); #endif - gc->forward_comm(Grid3d::PAIR,amoeba,1,sizeof(FFT_SCALAR),which, + gc->forward_comm(Grid3d::PAIR,amoeba,which,1,sizeof(FFT_SCALAR), gc_buf1,gc_buf2,MPI_FFT_SCALAR); return (void *) grid_brick; @@ -485,7 +485,7 @@ void *AmoebaConvolution::post_convolution_4d() debug_scalar(GRIDBRICK_IN,"POST Convo / PRE grid3d"); debug_file(GRIDBRICK_IN,"post.convo.pre.grid3d"); #endif - gc->forward_comm(Grid3d::PAIR,amoeba,2,sizeof(FFT_SCALAR),which, + gc->forward_comm(Grid3d::PAIR,amoeba,which,2,sizeof(FFT_SCALAR), gc_buf1,gc_buf2,MPI_FFT_SCALAR); return (void *) cgrid_brick; diff --git a/src/DIELECTRIC/msm_dielectric.cpp b/src/DIELECTRIC/msm_dielectric.cpp index 824b231ccc..bbb31d7d66 100644 --- a/src/DIELECTRIC/msm_dielectric.cpp +++ b/src/DIELECTRIC/msm_dielectric.cpp @@ -130,7 +130,7 @@ void MSMDielectric::compute(int eflag, int vflag) // to fully sum contribution in their 3d grid current_level = 0; - gcall->reverse_comm(Grid3d::KSPACE,this,1,sizeof(double),REVERSE_RHO, + gcall->reverse_comm(Grid3d::KSPACE,this,REVERSE_RHO,1,sizeof(double), gcall_buf1,gcall_buf2,MPI_DOUBLE); // forward communicate charge density values to fill ghost grid points @@ -139,7 +139,7 @@ void MSMDielectric::compute(int eflag, int vflag) for (int n=0; n<=levels-2; n++) { if (!active_flag[n]) continue; current_level = n; - gc[n]->forward_comm(Grid3d::KSPACE,this,1,sizeof(double),FORWARD_RHO, + gc[n]->forward_comm(Grid3d::KSPACE,this,FORWARD_RHO,1,sizeof(double), gc_buf1[n],gc_buf2[n],MPI_DOUBLE); direct(n); restriction(n); @@ -152,15 +152,15 @@ void MSMDielectric::compute(int eflag, int vflag) if (domain->nonperiodic) { current_level = levels-1; gc[levels-1]-> - forward_comm(Grid3d::KSPACE,this,1,sizeof(double),FORWARD_RHO, + forward_comm(Grid3d::KSPACE,this,FORWARD_RHO,1,sizeof(double), gc_buf1[levels-1],gc_buf2[levels-1],MPI_DOUBLE); direct_top(levels-1); gc[levels-1]-> - reverse_comm(Grid3d::KSPACE,this,1,sizeof(double),REVERSE_AD, + reverse_comm(Grid3d::KSPACE,this,REVERSE_AD,1,sizeof(double), gc_buf1[levels-1],gc_buf2[levels-1],MPI_DOUBLE); if (vflag_atom) gc[levels-1]-> - reverse_comm(Grid3d::KSPACE,this,6,sizeof(double),REVERSE_AD_PERATOM, + reverse_comm(Grid3d::KSPACE,this,REVERSE_AD_PERATOM,6,sizeof(double), gc_buf1[levels-1],gc_buf2[levels-1],MPI_DOUBLE); } else { @@ -171,7 +171,7 @@ void MSMDielectric::compute(int eflag, int vflag) current_level = levels-1; if (vflag_atom) gc[levels-1]-> - reverse_comm(Grid3d::KSPACE,this,6,sizeof(double),REVERSE_AD_PERATOM, + reverse_comm(Grid3d::KSPACE,this,REVERSE_AD_PERATOM,6,sizeof(double), gc_buf1[levels-1],gc_buf2[levels-1],MPI_DOUBLE); } } @@ -184,27 +184,27 @@ void MSMDielectric::compute(int eflag, int vflag) prolongation(n); current_level = n; - gc[n]->reverse_comm(Grid3d::KSPACE,this,1,sizeof(double),REVERSE_AD, + gc[n]->reverse_comm(Grid3d::KSPACE,this,REVERSE_AD,1,sizeof(double), gc_buf1[n],gc_buf2[n],MPI_DOUBLE); // extra per-atom virial communication if (vflag_atom) - gc[n]->reverse_comm(Grid3d::KSPACE,this,6,sizeof(double), - REVERSE_AD_PERATOM,gc_buf1[n],gc_buf2[n],MPI_DOUBLE); + gc[n]->reverse_comm(Grid3d::KSPACE,this,REVERSE_AD_PERATOM,6,sizeof(double), + gc_buf1[n],gc_buf2[n],MPI_DOUBLE); } // all procs communicate E-field values // to fill ghost cells surrounding their 3d bricks current_level = 0; - gcall->forward_comm(Grid3d::KSPACE,this,1,sizeof(double),FORWARD_AD, + gcall->forward_comm(Grid3d::KSPACE,this,FORWARD_AD,1,sizeof(double), gcall_buf1,gcall_buf2,MPI_DOUBLE); // extra per-atom energy/virial communication if (vflag_atom) - gcall->forward_comm(Grid3d::KSPACE,this,6,sizeof(double),FORWARD_AD_PERATOM, + gcall->forward_comm(Grid3d::KSPACE,this,FORWARD_AD_PERATOM,6,sizeof(double), gcall_buf1,gcall_buf2,MPI_DOUBLE); // calculate the force on my particles (interpolation) diff --git a/src/DIELECTRIC/pppm_dielectric.cpp b/src/DIELECTRIC/pppm_dielectric.cpp index 6c979666d6..567b8e41c0 100644 --- a/src/DIELECTRIC/pppm_dielectric.cpp +++ b/src/DIELECTRIC/pppm_dielectric.cpp @@ -129,8 +129,8 @@ void PPPMDielectric::compute(int eflag, int vflag) // to fully sum contribution in their 3d bricks // remap from 3d decomposition to FFT decomposition - gc->reverse_comm(Grid3d::KSPACE,this,1,sizeof(FFT_SCALAR), - REVERSE_RHO,gc_buf1,gc_buf2,MPI_FFT_SCALAR); + gc->reverse_comm(Grid3d::KSPACE,this,REVERSE_RHO,1,sizeof(FFT_SCALAR), + gc_buf1,gc_buf2,MPI_FFT_SCALAR); brick2fft(); // compute potential gradient on my FFT grid and @@ -144,21 +144,21 @@ void PPPMDielectric::compute(int eflag, int vflag) // to fill ghost cells surrounding their 3d bricks if (differentiation_flag == 1) - gc->forward_comm(Grid3d::KSPACE,this,1,sizeof(FFT_SCALAR), - FORWARD_AD,gc_buf1,gc_buf2,MPI_FFT_SCALAR); + gc->forward_comm(Grid3d::KSPACE,this,FORWARD_AD,1,sizeof(FFT_SCALAR), + gc_buf1,gc_buf2,MPI_FFT_SCALAR); else - gc->forward_comm(Grid3d::KSPACE,this,3,sizeof(FFT_SCALAR), - FORWARD_IK,gc_buf1,gc_buf2,MPI_FFT_SCALAR); + gc->forward_comm(Grid3d::KSPACE,this,FORWARD_IK,3,sizeof(FFT_SCALAR), + gc_buf1,gc_buf2,MPI_FFT_SCALAR); // extra per-atom energy/virial communication if (evflag_atom) { if (differentiation_flag == 1 && vflag_atom) - gc->forward_comm(Grid3d::KSPACE,this,6,sizeof(FFT_SCALAR), - FORWARD_AD_PERATOM,gc_buf1,gc_buf2,MPI_FFT_SCALAR); + gc->forward_comm(Grid3d::KSPACE,this,FORWARD_AD_PERATOM,6,sizeof(FFT_SCALAR), + gc_buf1,gc_buf2,MPI_FFT_SCALAR); else if (differentiation_flag == 0) - gc->forward_comm(Grid3d::KSPACE,this,7,sizeof(FFT_SCALAR), - FORWARD_IK_PERATOM,gc_buf1,gc_buf2,MPI_FFT_SCALAR); + gc->forward_comm(Grid3d::KSPACE,this,FORWARD_IK_PERATOM,7,sizeof(FFT_SCALAR), + gc_buf1,gc_buf2,MPI_FFT_SCALAR); } // calculate the force on my particles diff --git a/src/DIELECTRIC/pppm_disp_dielectric.cpp b/src/DIELECTRIC/pppm_disp_dielectric.cpp index 70eb7ccca8..3c455f9259 100644 --- a/src/DIELECTRIC/pppm_disp_dielectric.cpp +++ b/src/DIELECTRIC/pppm_disp_dielectric.cpp @@ -148,8 +148,8 @@ void PPPMDispDielectric::compute(int eflag, int vflag) make_rho_c(); - gc->reverse_comm(Grid3d::KSPACE,this,1,sizeof(FFT_SCALAR), - REVERSE_RHO,gc_buf1,gc_buf2,MPI_FFT_SCALAR); + gc->reverse_comm(Grid3d::KSPACE,this,REVERSE_RHO,1,sizeof(FFT_SCALAR), + gc_buf1,gc_buf2,MPI_FFT_SCALAR); brick2fft(nxlo_in,nylo_in,nzlo_in,nxhi_in,nyhi_in,nzhi_in, density_brick,density_fft,work1,remap); @@ -163,14 +163,14 @@ void PPPMDispDielectric::compute(int eflag, int vflag) virial_1,vg,vg2, u_brick,v0_brick,v1_brick,v2_brick,v3_brick,v4_brick,v5_brick); - gc->forward_comm(Grid3d::KSPACE,this,1,sizeof(FFT_SCALAR),FORWARD_AD, + gc->forward_comm(Grid3d::KSPACE,this,FORWARD_AD,1,sizeof(FFT_SCALAR), gc_buf1,gc_buf2,MPI_FFT_SCALAR); fieldforce_c_ad(); if (vflag_atom) - gc->forward_comm(Grid3d::KSPACE,this,6,sizeof(FFT_SCALAR), - FORWARD_AD_PERATOM,gc_buf1,gc_buf2,MPI_FFT_SCALAR); + gc->forward_comm(Grid3d::KSPACE,this,FORWARD_AD_PERATOM,6,sizeof(FFT_SCALAR), + gc_buf1,gc_buf2,MPI_FFT_SCALAR); } else { poisson_ik(work1,work2,density_fft,fft1,fft2, @@ -182,14 +182,14 @@ void PPPMDispDielectric::compute(int eflag, int vflag) vdx_brick,vdy_brick,vdz_brick,virial_1,vg,vg2, u_brick,v0_brick,v1_brick,v2_brick,v3_brick,v4_brick,v5_brick); - gc->forward_comm(Grid3d::KSPACE,this,3,sizeof(FFT_SCALAR),FORWARD_IK, + gc->forward_comm(Grid3d::KSPACE,this,FORWARD_IK,3,sizeof(FFT_SCALAR), gc_buf1,gc_buf2,MPI_FFT_SCALAR); fieldforce_c_ik(); if (evflag_atom) - gc->forward_comm(Grid3d::KSPACE,this,7,sizeof(FFT_SCALAR), - FORWARD_IK_PERATOM,gc_buf1,gc_buf2,MPI_FFT_SCALAR); + gc->forward_comm(Grid3d::KSPACE,this,FORWARD_IK_PERATOM,7,sizeof(FFT_SCALAR), + gc_buf1,gc_buf2,MPI_FFT_SCALAR); } if (evflag_atom) fieldforce_c_peratom(); @@ -206,8 +206,8 @@ void PPPMDispDielectric::compute(int eflag, int vflag) make_rho_g(); - gc6->reverse_comm(Grid3d::KSPACE,this,1,sizeof(FFT_SCALAR), - REVERSE_RHO_GEOM,gc6_buf1,gc6_buf2,MPI_FFT_SCALAR); + gc6->reverse_comm(Grid3d::KSPACE,this,REVERSE_RHO_GEOM,1,sizeof(FFT_SCALAR), + gc6_buf1,gc6_buf2,MPI_FFT_SCALAR); brick2fft(nxlo_in_6,nylo_in_6,nzlo_in_6,nxhi_in_6,nyhi_in_6,nzhi_in_6, density_brick_g,density_fft_g,work1_6,remap_6); @@ -222,14 +222,13 @@ void PPPMDispDielectric::compute(int eflag, int vflag) u_brick_g,v0_brick_g,v1_brick_g,v2_brick_g, v3_brick_g,v4_brick_g,v5_brick_g); - gc6->forward_comm(Grid3d::KSPACE,this,1,sizeof(FFT_SCALAR), - FORWARD_AD_GEOM,gc6_buf1,gc6_buf2,MPI_FFT_SCALAR); + gc6->forward_comm(Grid3d::KSPACE,this,FORWARD_AD_GEOM,1,sizeof(FFT_SCALAR), + gc6_buf1,gc6_buf2,MPI_FFT_SCALAR); fieldforce_g_ad(); if (vflag_atom) - gc6->forward_comm(Grid3d::KSPACE,this,6,sizeof(FFT_SCALAR), - FORWARD_AD_PERATOM_GEOM, + gc6->forward_comm(Grid3d::KSPACE,this,FORWARD_AD_PERATOM_GEOM,6,sizeof(FFT_SCALAR), gc6_buf1,gc6_buf2,MPI_FFT_SCALAR); } else { @@ -243,14 +242,13 @@ void PPPMDispDielectric::compute(int eflag, int vflag) u_brick_g,v0_brick_g,v1_brick_g,v2_brick_g, v3_brick_g,v4_brick_g,v5_brick_g); - gc6->forward_comm(Grid3d::KSPACE,this,3,sizeof(FFT_SCALAR), - FORWARD_IK_GEOM,gc6_buf1,gc6_buf2,MPI_FFT_SCALAR); + gc6->forward_comm(Grid3d::KSPACE,this,FORWARD_IK_GEOM,3,sizeof(FFT_SCALAR), + gc6_buf1,gc6_buf2,MPI_FFT_SCALAR); fieldforce_g_ik(); if (evflag_atom) - gc6->forward_comm(Grid3d::KSPACE,this,7,sizeof(FFT_SCALAR), - FORWARD_IK_PERATOM_GEOM, + gc6->forward_comm(Grid3d::KSPACE,this,FORWARD_IK_PERATOM_GEOM,7,sizeof(FFT_SCALAR), gc6_buf1,gc6_buf2,MPI_FFT_SCALAR); } @@ -268,8 +266,8 @@ void PPPMDispDielectric::compute(int eflag, int vflag) make_rho_a(); - gc6->reverse_comm(Grid3d::KSPACE,this,7,sizeof(FFT_SCALAR), - REVERSE_RHO_ARITH,gc6_buf1,gc6_buf2,MPI_FFT_SCALAR); + gc6->reverse_comm(Grid3d::KSPACE,this,REVERSE_RHO_ARITH,7,sizeof(FFT_SCALAR), + gc6_buf1,gc6_buf2,MPI_FFT_SCALAR); brick2fft_a(); @@ -298,14 +296,13 @@ void PPPMDispDielectric::compute(int eflag, int vflag) u_brick_a4,v0_brick_a4,v1_brick_a4,v2_brick_a4, v3_brick_a4,v4_brick_a4,v5_brick_a4); - gc6->forward_comm(Grid3d::KSPACE,this,7,sizeof(FFT_SCALAR), - FORWARD_AD_ARITH,gc6_buf1,gc6_buf2,MPI_FFT_SCALAR); + gc6->forward_comm(Grid3d::KSPACE,this,FORWARD_AD_ARITH,7,sizeof(FFT_SCALAR), + gc6_buf1,gc6_buf2,MPI_FFT_SCALAR); fieldforce_a_ad(); if (evflag_atom) - gc6->forward_comm(Grid3d::KSPACE,this,42,sizeof(FFT_SCALAR), - FORWARD_AD_PERATOM_ARITH, + gc6->forward_comm(Grid3d::KSPACE,this,FORWARD_AD_PERATOM_ARITH,42,sizeof(FFT_SCALAR), gc6_buf1,gc6_buf2,MPI_FFT_SCALAR); } else { @@ -340,14 +337,13 @@ void PPPMDispDielectric::compute(int eflag, int vflag) u_brick_a4,v0_brick_a4,v1_brick_a4,v2_brick_a4, v3_brick_a4,v4_brick_a4,v5_brick_a4); - gc6->forward_comm(Grid3d::KSPACE,this,21,sizeof(FFT_SCALAR), - FORWARD_IK_ARITH,gc6_buf1,gc6_buf2,MPI_FFT_SCALAR); + gc6->forward_comm(Grid3d::KSPACE,this,FORWARD_IK_ARITH,21,sizeof(FFT_SCALAR), + gc6_buf1,gc6_buf2,MPI_FFT_SCALAR); fieldforce_a_ik(); if (evflag_atom) - gc6->forward_comm(Grid3d::KSPACE,this,49,sizeof(FFT_SCALAR), - FORWARD_IK_PERATOM_ARITH, + gc6->forward_comm(Grid3d::KSPACE,this,FORWARD_IK_PERATOM_ARITH,49,sizeof(FFT_SCALAR), gc6_buf1,gc6_buf2,MPI_FFT_SCALAR); } @@ -365,8 +361,8 @@ void PPPMDispDielectric::compute(int eflag, int vflag) make_rho_none(); - gc6->reverse_comm(Grid3d::KSPACE,this,nsplit_alloc,sizeof(FFT_SCALAR), - REVERSE_RHO_NONE,gc6_buf1,gc6_buf2,MPI_FFT_SCALAR); + gc6->reverse_comm(Grid3d::KSPACE,this,REVERSE_RHO_NONE,nsplit_alloc,sizeof(FFT_SCALAR), + gc6_buf1,gc6_buf2,MPI_FFT_SCALAR); brick2fft_none(); @@ -380,14 +376,13 @@ void PPPMDispDielectric::compute(int eflag, int vflag) n += 2; } - gc6->forward_comm(Grid3d::KSPACE,this,1*nsplit_alloc,sizeof(FFT_SCALAR), - FORWARD_AD_NONE,gc6_buf1,gc6_buf2,MPI_FFT_SCALAR); + gc6->forward_comm(Grid3d::KSPACE,this,FORWARD_AD_NONE,1*nsplit_alloc,sizeof(FFT_SCALAR), + gc6_buf1,gc6_buf2,MPI_FFT_SCALAR); fieldforce_none_ad(); if (vflag_atom) - gc6->forward_comm(Grid3d::KSPACE,this,6*nsplit_alloc,sizeof(FFT_SCALAR), - FORWARD_AD_PERATOM_NONE, + gc6->forward_comm(Grid3d::KSPACE,this,FORWARD_AD_PERATOM_NONE,6*nsplit_alloc,sizeof(FFT_SCALAR), gc6_buf1,gc6_buf2,MPI_FFT_SCALAR); } else { @@ -401,14 +396,13 @@ void PPPMDispDielectric::compute(int eflag, int vflag) n += 2; } - gc6->forward_comm(Grid3d::KSPACE,this,3*nsplit_alloc,sizeof(FFT_SCALAR), - FORWARD_IK_NONE,gc6_buf1,gc6_buf2,MPI_FFT_SCALAR); + gc6->forward_comm(Grid3d::KSPACE,this,FORWARD_IK_NONE,3*nsplit_alloc,sizeof(FFT_SCALAR), + gc6_buf1,gc6_buf2,MPI_FFT_SCALAR); fieldforce_none_ik(); if (evflag_atom) - gc6->forward_comm(Grid3d::KSPACE,this,7*nsplit_alloc,sizeof(FFT_SCALAR), - FORWARD_IK_PERATOM_NONE, + gc6->forward_comm(Grid3d::KSPACE,this,FORWARD_IK_PERATOM_NONE,7*nsplit_alloc,sizeof(FFT_SCALAR), gc6_buf1,gc6_buf2,MPI_FFT_SCALAR); } diff --git a/src/ELECTRODE/pppm_electrode.cpp b/src/ELECTRODE/pppm_electrode.cpp index 61ea7f2c94..e620983081 100644 --- a/src/ELECTRODE/pppm_electrode.cpp +++ b/src/ELECTRODE/pppm_electrode.cpp @@ -441,7 +441,7 @@ void PPPMElectrode::compute(int eflag, int vflag) // TODO: this is dangerous now that compute_vector's interface has been // changed since a compute could call an arbitrary source, needs tightening make_rho_in_brick(last_source_grpbit, density_brick, !last_invert_source); - gc->reverse_comm(Grid3d::KSPACE, this, 1, sizeof(FFT_SCALAR), REVERSE_RHO, gc_buf1, gc_buf2, + gc->reverse_comm(Grid3d::KSPACE, this, REVERSE_RHO, 1, sizeof(FFT_SCALAR), gc_buf1, gc_buf2, MPI_FFT_SCALAR); for (int nz = nzlo_out; nz <= nzhi_out; nz++) for (int ny = nylo_out; ny <= nyhi_out; ny++) @@ -455,7 +455,7 @@ void PPPMElectrode::compute(int eflag, int vflag) // to fully sum contribution in their 3d bricks // remap from 3d decomposition to FFT decomposition - gc->reverse_comm(Grid3d::KSPACE, this, 1, sizeof(FFT_SCALAR), REVERSE_RHO, gc_buf1, gc_buf2, + gc->reverse_comm(Grid3d::KSPACE, this, REVERSE_RHO, 1, sizeof(FFT_SCALAR), gc_buf1, gc_buf2, MPI_FFT_SCALAR); } @@ -475,20 +475,20 @@ void PPPMElectrode::compute(int eflag, int vflag) // to fill ghost cells surrounding their 3d bricks if (differentiation_flag == 1) - gc->forward_comm(Grid3d::KSPACE, this, 1, sizeof(FFT_SCALAR), FORWARD_AD, gc_buf1, gc_buf2, + gc->forward_comm(Grid3d::KSPACE, this, FORWARD_AD, 1, sizeof(FFT_SCALAR), gc_buf1, gc_buf2, MPI_FFT_SCALAR); else - gc->forward_comm(Grid3d::KSPACE, this, 3, sizeof(FFT_SCALAR), FORWARD_IK, gc_buf1, gc_buf2, + gc->forward_comm(Grid3d::KSPACE, this, FORWARD_IK, 3, sizeof(FFT_SCALAR), gc_buf1, gc_buf2, MPI_FFT_SCALAR); // extra per-atom energy/virial communication if (evflag_atom) { if (differentiation_flag == 1 && vflag_atom) - gc->forward_comm(Grid3d::KSPACE, this, 6, sizeof(FFT_SCALAR), FORWARD_AD_PERATOM, gc_buf1, + gc->forward_comm(Grid3d::KSPACE, this, FORWARD_AD_PERATOM, 6, sizeof(FFT_SCALAR), gc_buf1, gc_buf2, MPI_FFT_SCALAR); else if (differentiation_flag == 0) - gc->forward_comm(Grid3d::KSPACE, this, 7, sizeof(FFT_SCALAR), FORWARD_IK_PERATOM, gc_buf1, + gc->forward_comm(Grid3d::KSPACE, this, FORWARD_IK_PERATOM, 7, sizeof(FFT_SCALAR), gc_buf1, gc_buf2, MPI_FFT_SCALAR); } @@ -586,7 +586,7 @@ void PPPMElectrode::compute_vector(double *vec, int sensor_grpbit, int source_gr make_rho_in_brick(source_grpbit, electrolyte_density_brick, invert_source); density_brick = electrolyte_density_brick; density_fft = electrolyte_density_fft; - gc->reverse_comm(Grid3d::KSPACE, this, 1, sizeof(FFT_SCALAR), REVERSE_RHO, gc_buf1, gc_buf2, + gc->reverse_comm(Grid3d::KSPACE, this, REVERSE_RHO, 1, sizeof(FFT_SCALAR), gc_buf1, gc_buf2, MPI_FFT_SCALAR); brick2fft(); // switch back pointers @@ -614,7 +614,7 @@ void PPPMElectrode::compute_vector(double *vec, int sensor_grpbit, int source_gr u_brick[k][j][i] = work2[n]; n += 2; } - gc->forward_comm(Grid3d::KSPACE, this, 1, sizeof(FFT_SCALAR), FORWARD_AD, gc_buf1, gc_buf2, + gc->forward_comm(Grid3d::KSPACE, this, FORWARD_AD, 1, sizeof(FFT_SCALAR), gc_buf1, gc_buf2, MPI_FFT_SCALAR); project_psi(vec, sensor_grpbit); compute_vector_called = true; diff --git a/src/GPU/pppm_gpu.cpp b/src/GPU/pppm_gpu.cpp index 110dbd26bd..a2a2b0eed8 100644 --- a/src/GPU/pppm_gpu.cpp +++ b/src/GPU/pppm_gpu.cpp @@ -1,3 +1,4 @@ + // clang-format off /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator @@ -252,12 +253,12 @@ void PPPMGPU::compute(int eflag, int vflag) // remap from 3d decomposition to FFT decomposition if (triclinic == 0) { - gc->reverse_comm(Grid3d::KSPACE,this,1,sizeof(FFT_SCALAR), - REVERSE_RHO_GPU,gc_buf1,gc_buf2,MPI_FFT_SCALAR); + gc->reverse_comm(Grid3d::KSPACE,this,REVERSE_RHO_GPU,1,sizeof(FFT_SCALAR), + gc_buf1,gc_buf2,MPI_FFT_SCALAR); brick2fft_gpu(); } else { - gc->reverse_comm(Grid3d::KSPACE,this,1,sizeof(FFT_SCALAR), - REVERSE_RHO,gc_buf1,gc_buf2,MPI_FFT_SCALAR); + gc->reverse_comm(Grid3d::KSPACE,this,REVERSE_RHO,1,sizeof(FFT_SCALAR), + gc_buf1,gc_buf2,MPI_FFT_SCALAR); PPPM::brick2fft(); } @@ -271,21 +272,21 @@ void PPPMGPU::compute(int eflag, int vflag) // to fill ghost cells surrounding their 3d bricks if (differentiation_flag == 1) - gc->forward_comm(Grid3d::KSPACE,this,1,sizeof(FFT_SCALAR), - FORWARD_AD,gc_buf1,gc_buf2,MPI_FFT_SCALAR); + gc->forward_comm(Grid3d::KSPACE,this,FORWARD_AD,1,sizeof(FFT_SCALAR), + gc_buf1,gc_buf2,MPI_FFT_SCALAR); else - gc->forward_comm(Grid3d::KSPACE,this,3,sizeof(FFT_SCALAR), - FORWARD_IK,gc_buf1,gc_buf2,MPI_FFT_SCALAR); + gc->forward_comm(Grid3d::KSPACE,this,FORWARD_IK,3,sizeof(FFT_SCALAR), + gc_buf1,gc_buf2,MPI_FFT_SCALAR); // extra per-atom energy/virial communication if (evflag_atom) { if (differentiation_flag == 1 && vflag_atom) - gc->forward_comm(Grid3d::KSPACE,this,6,sizeof(FFT_SCALAR), - FORWARD_AD_PERATOM,gc_buf1,gc_buf2,MPI_FFT_SCALAR); + gc->forward_comm(Grid3d::KSPACE,this,FORWARD_AD_PERATOM,6,sizeof(FFT_SCALAR), + gc_buf1,gc_buf2,MPI_FFT_SCALAR); else if (differentiation_flag == 0) - gc->forward_comm(Grid3d::KSPACE,this,7,sizeof(FFT_SCALAR), - FORWARD_IK_PERATOM,gc_buf1,gc_buf2,MPI_FFT_SCALAR); + gc->forward_comm(Grid3d::KSPACE,this,FORWARD_IK_PERATOM,7,sizeof(FFT_SCALAR), + gc_buf1,gc_buf2,MPI_FFT_SCALAR); } poisson_time += platform::walltime()-t3; @@ -828,8 +829,8 @@ void PPPMGPU::compute_group_group(int groupbit_A, int groupbit_B, int AA_flag) density_brick = density_A_brick; density_fft = density_A_fft; - gc->reverse_comm(Grid3d::KSPACE,this,1,sizeof(FFT_SCALAR), - REVERSE_RHO,gc_buf1,gc_buf2,MPI_FFT_SCALAR); + gc->reverse_comm(Grid3d::KSPACE,this,REVERSE_RHO,1,sizeof(FFT_SCALAR), + gc_buf1,gc_buf2,MPI_FFT_SCALAR); brick2fft(); // group B @@ -837,8 +838,8 @@ void PPPMGPU::compute_group_group(int groupbit_A, int groupbit_B, int AA_flag) density_brick = density_B_brick; density_fft = density_B_fft; - gc->reverse_comm(Grid3d::KSPACE,this,1,sizeof(FFT_SCALAR), - REVERSE_RHO,gc_buf1,gc_buf2,MPI_FFT_SCALAR); + gc->reverse_comm(Grid3d::KSPACE,this,REVERSE_RHO,1,sizeof(FFT_SCALAR), + gc_buf1,gc_buf2,MPI_FFT_SCALAR); brick2fft(); // switch back pointers diff --git a/src/INTEL/pppm_disp_intel.cpp b/src/INTEL/pppm_disp_intel.cpp index dea63821fc..fdff23fe5e 100644 --- a/src/INTEL/pppm_disp_intel.cpp +++ b/src/INTEL/pppm_disp_intel.cpp @@ -292,7 +292,7 @@ void PPPMDispIntel::compute(int eflag, int vflag) make_rho_c(fix->get_single_buffers()); } - gc->reverse_comm(Grid3d::KSPACE,this,1,sizeof(FFT_SCALAR),REVERSE_RHO, + gc->reverse_comm(Grid3d::KSPACE,this,REVERSE_RHO,1,sizeof(FFT_SCALAR), gc_buf1,gc_buf2,MPI_FFT_SCALAR); brick2fft(nxlo_in, nylo_in, nzlo_in, nxhi_in, nyhi_in, nzhi_in, @@ -306,7 +306,7 @@ void PPPMDispIntel::compute(int eflag, int vflag) energy_1, greensfn, virial_1, vg,vg2, u_brick, v0_brick, v1_brick, v2_brick, v3_brick, v4_brick, v5_brick); - gc->forward_comm(Grid3d::KSPACE,this,1,sizeof(FFT_SCALAR),FORWARD_AD, + gc->forward_comm(Grid3d::KSPACE,this,FORWARD_AD,1,sizeof(FFT_SCALAR), gc_buf1,gc_buf2,MPI_FFT_SCALAR); if (fix->precision() == FixIntel::PREC_MODE_MIXED) { @@ -318,8 +318,8 @@ void PPPMDispIntel::compute(int eflag, int vflag) } if (vflag_atom) - gc->forward_comm(Grid3d::KSPACE,this,6,sizeof(FFT_SCALAR), - FORWARD_AD_PERATOM,gc_buf1,gc_buf2,MPI_FFT_SCALAR); + gc->forward_comm(Grid3d::KSPACE,this,FORWARD_AD_PERATOM,6,sizeof(FFT_SCALAR), + gc_buf1,gc_buf2,MPI_FFT_SCALAR); } else { poisson_ik(work1, work2, density_fft, fft1, fft2, @@ -331,7 +331,7 @@ void PPPMDispIntel::compute(int eflag, int vflag) u_brick, v0_brick, v1_brick, v2_brick, v3_brick, v4_brick, v5_brick); - gc->forward_comm(Grid3d::KSPACE,this,3,sizeof(FFT_SCALAR),FORWARD_IK, + gc->forward_comm(Grid3d::KSPACE,this,FORWARD_IK,3,sizeof(FFT_SCALAR), gc_buf1,gc_buf2,MPI_FFT_SCALAR); if (fix->precision() == FixIntel::PREC_MODE_MIXED) { @@ -343,8 +343,8 @@ void PPPMDispIntel::compute(int eflag, int vflag) } if (evflag_atom) - gc->forward_comm(Grid3d::KSPACE,this,7,sizeof(FFT_SCALAR), - FORWARD_IK_PERATOM,gc_buf1,gc_buf2,MPI_FFT_SCALAR); + gc->forward_comm(Grid3d::KSPACE,this,FORWARD_IK_PERATOM,7,sizeof(FFT_SCALAR), + gc_buf1,gc_buf2,MPI_FFT_SCALAR); } if (evflag_atom) fieldforce_c_peratom(); } @@ -376,7 +376,7 @@ void PPPMDispIntel::compute(int eflag, int vflag) make_rho_g(fix->get_single_buffers()); } - gc6->reverse_comm(Grid3d::KSPACE,this,1,sizeof(FFT_SCALAR),REVERSE_RHO_G, + gc6->reverse_comm(Grid3d::KSPACE,this,REVERSE_RHO_G,1,sizeof(FFT_SCALAR), gc6_buf1,gc6_buf2,MPI_FFT_SCALAR); brick2fft(nxlo_in_6, nylo_in_6, nzlo_in_6, nxhi_in_6, nyhi_in_6, nzhi_in_6, @@ -391,7 +391,7 @@ void PPPMDispIntel::compute(int eflag, int vflag) virial_6, vg_6, vg2_6, u_brick_g, v0_brick_g, v1_brick_g, v2_brick_g, v3_brick_g, v4_brick_g, v5_brick_g); - gc6->forward_comm(Grid3d::KSPACE,this,1,sizeof(FFT_SCALAR),FORWARD_AD_G, + gc6->forward_comm(Grid3d::KSPACE,this,FORWARD_AD_G,1,sizeof(FFT_SCALAR), gc6_buf1,gc6_buf2,MPI_FFT_SCALAR); if (fix->precision() == FixIntel::PREC_MODE_MIXED) { @@ -403,8 +403,8 @@ void PPPMDispIntel::compute(int eflag, int vflag) } if (vflag_atom) - gc6->forward_comm(Grid3d::KSPACE,this,7,sizeof(FFT_SCALAR), - FORWARD_AD_PERATOM_G,gc6_buf1,gc6_buf2,MPI_FFT_SCALAR); + gc6->forward_comm(Grid3d::KSPACE,this,FORWARD_AD_PERATOM_G,7,sizeof(FFT_SCALAR), + gc6_buf1,gc6_buf2,MPI_FFT_SCALAR); } else { poisson_ik(work1_6, work2_6, density_fft_g, fft1_6, fft2_6, @@ -416,7 +416,7 @@ void PPPMDispIntel::compute(int eflag, int vflag) vdz_brick_g, virial_6, vg_6, vg2_6, u_brick_g, v0_brick_g, v1_brick_g, v2_brick_g, v3_brick_g, v4_brick_g, v5_brick_g); - gc6->forward_comm(Grid3d::KSPACE,this,3,sizeof(FFT_SCALAR),FORWARD_IK_G, + gc6->forward_comm(Grid3d::KSPACE,this,FORWARD_IK_G,3,sizeof(FFT_SCALAR), gc6_buf1,gc6_buf2,MPI_FFT_SCALAR); if (fix->precision() == FixIntel::PREC_MODE_MIXED) { @@ -428,8 +428,8 @@ void PPPMDispIntel::compute(int eflag, int vflag) } if (evflag_atom) - gc6->forward_comm(Grid3d::KSPACE,this,6,sizeof(FFT_SCALAR), - FORWARD_IK_PERATOM_G,gc6_buf1,gc6_buf2,MPI_FFT_SCALAR); + gc6->forward_comm(Grid3d::KSPACE,this,FORWARD_IK_PERATOM_G,6,sizeof(FFT_SCALAR), + gc6_buf1,gc6_buf2,MPI_FFT_SCALAR); } if (evflag_atom) fieldforce_g_peratom(); @@ -461,7 +461,7 @@ void PPPMDispIntel::compute(int eflag, int vflag) make_rho_a(fix->get_single_buffers()); } - gc->reverse_comm(Grid3d::KSPACE,this,7,sizeof(FFT_SCALAR),REVERSE_RHO_A, + gc->reverse_comm(Grid3d::KSPACE,this,REVERSE_RHO_A,7,sizeof(FFT_SCALAR), gc_buf1,gc_buf2,MPI_FFT_SCALAR); brick2fft_a(); @@ -487,7 +487,7 @@ void PPPMDispIntel::compute(int eflag, int vflag) v5_brick_a2, u_brick_a4, v0_brick_a4, v1_brick_a4, v2_brick_a4, v3_brick_a4, v4_brick_a4, v5_brick_a4); - gc6->forward_comm(Grid3d::KSPACE,this,7,sizeof(FFT_SCALAR),FORWARD_AD_A, + gc6->forward_comm(Grid3d::KSPACE,this,FORWARD_AD_A,7,sizeof(FFT_SCALAR), gc6_buf1,gc6_buf2,MPI_FFT_SCALAR); if (fix->precision() == FixIntel::PREC_MODE_MIXED) { @@ -499,8 +499,8 @@ void PPPMDispIntel::compute(int eflag, int vflag) } if (evflag_atom) - gc6->forward_comm(Grid3d::KSPACE,this,42,sizeof(FFT_SCALAR), - FORWARD_AD_PERATOM_A,gc6_buf1,gc6_buf2,MPI_FFT_SCALAR); + gc6->forward_comm(Grid3d::KSPACE,this,FORWARD_AD_PERATOM_A,42,sizeof(FFT_SCALAR), + gc6_buf1,gc6_buf2,MPI_FFT_SCALAR); } else { poisson_ik(work1_6, work2_6, density_fft_a3, fft1_6, fft2_6, @@ -530,7 +530,7 @@ void PPPMDispIntel::compute(int eflag, int vflag) u_brick_a4, v0_brick_a4, v1_brick_a4, v2_brick_a4, v3_brick_a4, v4_brick_a4, v5_brick_a4); - gc6->forward_comm(Grid3d::KSPACE,this,18,sizeof(FFT_SCALAR),FORWARD_IK_A, + gc6->forward_comm(Grid3d::KSPACE,this,FORWARD_IK_A,18,sizeof(FFT_SCALAR), gc6_buf1,gc6_buf2,MPI_FFT_SCALAR); if (fix->precision() == FixIntel::PREC_MODE_MIXED) { @@ -542,8 +542,8 @@ void PPPMDispIntel::compute(int eflag, int vflag) } if (evflag_atom) - gc6->forward_comm(Grid3d::KSPACE,this,49,sizeof(FFT_SCALAR), - FORWARD_IK_PERATOM_A,gc6_buf1,gc6_buf2,MPI_FFT_SCALAR); + gc6->forward_comm(Grid3d::KSPACE,this,FORWARD_IK_PERATOM_A,49,sizeof(FFT_SCALAR), + gc6_buf1,gc6_buf2,MPI_FFT_SCALAR); } if (evflag_atom) fieldforce_a_peratom(); @@ -576,7 +576,7 @@ void PPPMDispIntel::compute(int eflag, int vflag) make_rho_none(fix->get_single_buffers()); } - gc->reverse_comm(Grid3d::KSPACE,this,1,sizeof(FFT_SCALAR),REVERSE_RHO_NONE, + gc->reverse_comm(Grid3d::KSPACE,this,REVERSE_RHO_NONE,1,sizeof(FFT_SCALAR), gc_buf1,gc_buf2,MPI_FFT_SCALAR); brick2fft_none(); @@ -592,8 +592,8 @@ void PPPMDispIntel::compute(int eflag, int vflag) n += 2; } - gc6->forward_comm(Grid3d::KSPACE,this,1,sizeof(FFT_SCALAR), - FORWARD_AD_NONE,gc6_buf1,gc6_buf2,MPI_FFT_SCALAR); + gc6->forward_comm(Grid3d::KSPACE,this,FORWARD_AD_NONE,1,sizeof(FFT_SCALAR), + gc6_buf1,gc6_buf2,MPI_FFT_SCALAR); if (fix->precision() == FixIntel::PREC_MODE_MIXED) { fieldforce_none_ad(fix->get_mixed_buffers()); @@ -604,8 +604,7 @@ void PPPMDispIntel::compute(int eflag, int vflag) } if (vflag_atom) - gc6->forward_comm(Grid3d::KSPACE,this,6,sizeof(FFT_SCALAR), - FORWARD_AD_PERATOM_NONE, + gc6->forward_comm(Grid3d::KSPACE,this,FORWARD_AD_PERATOM_NONE,6,sizeof(FFT_SCALAR), gc6_buf1,gc6_buf2,MPI_FFT_SCALAR); } else { @@ -622,8 +621,7 @@ void PPPMDispIntel::compute(int eflag, int vflag) n += 2; } - gc6->forward_comm(Grid3d::KSPACE,this,3,sizeof(FFT_SCALAR), - FORWARD_IK_NONE, + gc6->forward_comm(Grid3d::KSPACE,this,FORWARD_IK_NONE,3,sizeof(FFT_SCALAR), gc6_buf1,gc6_buf2,MPI_FFT_SCALAR); if (fix->precision() == FixIntel::PREC_MODE_MIXED) { @@ -635,8 +633,7 @@ void PPPMDispIntel::compute(int eflag, int vflag) } if (evflag_atom) - gc6->forward_comm(Grid3d::KSPACE,this,7,sizeof(FFT_SCALAR), - FORWARD_IK_PERATOM_NONE, + gc6->forward_comm(Grid3d::KSPACE,this,FORWARD_IK_PERATOM_NONE,7,sizeof(FFT_SCALAR), gc6_buf1,gc6_buf2,MPI_FFT_SCALAR); } diff --git a/src/INTEL/pppm_electrode_intel.cpp b/src/INTEL/pppm_electrode_intel.cpp index 593ce56beb..bf1f9715e4 100644 --- a/src/INTEL/pppm_electrode_intel.cpp +++ b/src/INTEL/pppm_electrode_intel.cpp @@ -210,7 +210,7 @@ void PPPMElectrodeIntel::compute(int eflag, int vflag) make_rho_in_brick(fix->get_single_buffers(), last_source_grpbit, density_brick, !last_invert_source); } - gc->reverse_comm(Grid3d::KSPACE, this, 1, sizeof(FFT_SCALAR), REVERSE_RHO, gc_buf1, gc_buf2, + gc->reverse_comm(Grid3d::KSPACE, this, REVERSE_RHO, 1, sizeof(FFT_SCALAR), gc_buf1, gc_buf2, MPI_FFT_SCALAR); for (int nz = nzlo_out; nz <= nzhi_out; nz++) for (int ny = nylo_out; ny <= nyhi_out; ny++) @@ -232,7 +232,7 @@ void PPPMElectrodeIntel::compute(int eflag, int vflag) // to fully sum contribution in their 3d bricks // remap from 3d decomposition to FFT decomposition - gc->reverse_comm(Grid3d::KSPACE, this, 1, sizeof(FFT_SCALAR), REVERSE_RHO, gc_buf1, gc_buf2, + gc->reverse_comm(Grid3d::KSPACE, this, REVERSE_RHO, 1, sizeof(FFT_SCALAR), gc_buf1, gc_buf2, MPI_FFT_SCALAR); } @@ -252,20 +252,20 @@ void PPPMElectrodeIntel::compute(int eflag, int vflag) // to fill ghost cells surrounding their 3d bricks if (differentiation_flag == 1) - gc->forward_comm(Grid3d::KSPACE, this, 1, sizeof(FFT_SCALAR), FORWARD_AD, gc_buf1, gc_buf2, + gc->forward_comm(Grid3d::KSPACE, this, FORWARD_AD, 1, sizeof(FFT_SCALAR), gc_buf1, gc_buf2, MPI_FFT_SCALAR); else - gc->forward_comm(Grid3d::KSPACE, this, 3, sizeof(FFT_SCALAR), FORWARD_IK, gc_buf1, gc_buf2, + gc->forward_comm(Grid3d::KSPACE, this, FORWARD_IK, 3, sizeof(FFT_SCALAR), gc_buf1, gc_buf2, MPI_FFT_SCALAR); // extra per-atom energy/virial communication if (evflag_atom) { if (differentiation_flag == 1 && vflag_atom) - gc->forward_comm(Grid3d::KSPACE, this, 6, sizeof(FFT_SCALAR), FORWARD_AD_PERATOM, gc_buf1, + gc->forward_comm(Grid3d::KSPACE, this, FORWARD_AD_PERATOM, 6, sizeof(FFT_SCALAR), gc_buf1, gc_buf2, MPI_FFT_SCALAR); else if (differentiation_flag == 0) - gc->forward_comm(Grid3d::KSPACE, this, 7, sizeof(FFT_SCALAR), FORWARD_IK_PERATOM, gc_buf1, + gc->forward_comm(Grid3d::KSPACE, this, FORWARD_IK_PERATOM, 7, sizeof(FFT_SCALAR), gc_buf1, gc_buf2, MPI_FFT_SCALAR); } int tempslabflag = slabflag; @@ -340,7 +340,7 @@ void PPPMElectrodeIntel::compute_vector(double *vec, int sensor_grpbit, int sour } density_brick = electrolyte_density_brick; density_fft = electrolyte_density_fft; - gc->reverse_comm(Grid3d::KSPACE, this, 1, sizeof(FFT_SCALAR), REVERSE_RHO, gc_buf1, gc_buf2, + gc->reverse_comm(Grid3d::KSPACE, this, REVERSE_RHO, 1, sizeof(FFT_SCALAR), gc_buf1, gc_buf2, MPI_FFT_SCALAR); brick2fft(); // switch back pointers @@ -370,7 +370,7 @@ void PPPMElectrodeIntel::compute_vector(double *vec, int sensor_grpbit, int sour n += 2; } - gc->forward_comm(Grid3d::KSPACE, this, 1, sizeof(FFT_SCALAR), FORWARD_AD, gc_buf1, gc_buf2, + gc->forward_comm(Grid3d::KSPACE, this, FORWARD_AD, 1, sizeof(FFT_SCALAR), gc_buf1, gc_buf2, MPI_FFT_SCALAR); switch (fix->precision()) { diff --git a/src/INTEL/pppm_intel.cpp b/src/INTEL/pppm_intel.cpp index 3388bbcbfc..2ceca54d29 100644 --- a/src/INTEL/pppm_intel.cpp +++ b/src/INTEL/pppm_intel.cpp @@ -227,7 +227,7 @@ void PPPMIntel::compute_first(int eflag, int vflag) // to fully sum contribution in their 3d bricks // remap from 3d decomposition to FFT decomposition - gc->reverse_comm(Grid3d::KSPACE,this,1,sizeof(FFT_SCALAR),REVERSE_RHO, + gc->reverse_comm(Grid3d::KSPACE,this,REVERSE_RHO,1,sizeof(FFT_SCALAR), gc_buf1,gc_buf2,MPI_FFT_SCALAR); brick2fft(); @@ -243,21 +243,21 @@ void PPPMIntel::compute_first(int eflag, int vflag) // to fill ghost cells surrounding their 3d bricks if (differentiation_flag == 1) - gc->forward_comm(Grid3d::KSPACE,this,1,sizeof(FFT_SCALAR),FORWARD_AD, + gc->forward_comm(Grid3d::KSPACE,this,FORWARD_AD,1,sizeof(FFT_SCALAR), gc_buf1,gc_buf2,MPI_FFT_SCALAR); else - gc->forward_comm(Grid3d::KSPACE,this,3,sizeof(FFT_SCALAR),FORWARD_IK, + gc->forward_comm(Grid3d::KSPACE,this,FORWARD_IK,3,sizeof(FFT_SCALAR), gc_buf1,gc_buf2,MPI_FFT_SCALAR); // extra per-atom energy/virial communication if (evflag_atom) { if (differentiation_flag == 1 && vflag_atom) - gc->forward_comm(Grid3d::KSPACE,this,6,sizeof(FFT_SCALAR), - FORWARD_AD_PERATOM,gc_buf1,gc_buf2,MPI_FFT_SCALAR); + gc->forward_comm(Grid3d::KSPACE,this,FORWARD_AD_PERATOM,6,sizeof(FFT_SCALAR), + gc_buf1,gc_buf2,MPI_FFT_SCALAR); else if (differentiation_flag == 0) - gc->forward_comm(Grid3d::KSPACE,this,7,sizeof(FFT_SCALAR), - FORWARD_IK_PERATOM,gc_buf1,gc_buf2,MPI_FFT_SCALAR); + gc->forward_comm(Grid3d::KSPACE,this,FORWARD_IK_PERATOM,7,sizeof(FFT_SCALAR), + gc_buf1,gc_buf2,MPI_FFT_SCALAR); } } diff --git a/src/KOKKOS/grid3d_kokkos.cpp b/src/KOKKOS/grid3d_kokkos.cpp index ac1d359cdf..a12a0663fd 100644 --- a/src/KOKKOS/grid3d_kokkos.cpp +++ b/src/KOKKOS/grid3d_kokkos.cpp @@ -655,13 +655,13 @@ void Grid3dKokkos::setup_tiled(int &nbuf1, int &nbuf2) ------------------------------------------------------------------------- */ template -void Grid3dKokkos::forward_comm_kspace(KSpace *kspace, int nper, int which, +void Grid3dKokkos::forward_comm_kspace(KSpace *kspace, int which, int nper, FFT_DAT::tdual_FFT_SCALAR_1d &k_buf1, FFT_DAT::tdual_FFT_SCALAR_1d &k_buf2, MPI_Datatype datatype) { if (layout == REGULAR) - forward_comm_kspace_regular(kspace,nper,which,k_buf1,k_buf2,datatype); + forward_comm_kspace_regular(kspace,which,nper,k_buf1,k_buf2,datatype); else - forward_comm_kspace_tiled(kspace,nper,which,k_buf1,k_buf2,datatype); + forward_comm_kspace_tiled(kspace,which,nper,k_buf1,k_buf2,datatype); } /* ---------------------------------------------------------------------- @@ -670,7 +670,7 @@ void Grid3dKokkos::forward_comm_kspace(KSpace *kspace, int nper, int template void Grid3dKokkos:: -forward_comm_kspace_regular(KSpace *kspace, int nper, int which, +forward_comm_kspace_regular(KSpace *kspace, int which, int nper, FFT_DAT::tdual_FFT_SCALAR_1d &k_buf1, FFT_DAT::tdual_FFT_SCALAR_1d &k_buf2, MPI_Datatype datatype) { int m; @@ -724,7 +724,7 @@ forward_comm_kspace_regular(KSpace *kspace, int nper, int which, template void Grid3dKokkos:: -forward_comm_kspace_tiled(KSpace *kspace, int nper, int which, +forward_comm_kspace_tiled(KSpace *kspace, int which, int nper, FFT_DAT::tdual_FFT_SCALAR_1d &k_buf1, FFT_DAT::tdual_FFT_SCALAR_1d &k_buf2, MPI_Datatype datatype) { int i,m,offset; @@ -791,13 +791,13 @@ forward_comm_kspace_tiled(KSpace *kspace, int nper, int which, ------------------------------------------------------------------------- */ template -void Grid3dKokkos::reverse_comm_kspace(KSpace *kspace, int nper, int which, +void Grid3dKokkos::reverse_comm_kspace(KSpace *kspace, int which, int nper, FFT_DAT::tdual_FFT_SCALAR_1d &k_buf1, FFT_DAT::tdual_FFT_SCALAR_1d &k_buf2, MPI_Datatype datatype) { if (layout == REGULAR) - reverse_comm_kspace_regular(kspace,nper,which,k_buf1,k_buf2,datatype); + reverse_comm_kspace_regular(kspace,which,nper,k_buf1,k_buf2,datatype); else - reverse_comm_kspace_tiled(kspace,nper,which,k_buf1,k_buf2,datatype); + reverse_comm_kspace_tiled(kspace,which,nper,k_buf1,k_buf2,datatype); } /* ---------------------------------------------------------------------- @@ -806,7 +806,7 @@ void Grid3dKokkos::reverse_comm_kspace(KSpace *kspace, int nper, int template void Grid3dKokkos:: -reverse_comm_kspace_regular(KSpace *kspace, int nper, int which, +reverse_comm_kspace_regular(KSpace *kspace, int which, int nper, FFT_DAT::tdual_FFT_SCALAR_1d &k_buf1, FFT_DAT::tdual_FFT_SCALAR_1d &k_buf2, MPI_Datatype datatype) { int m; @@ -861,7 +861,7 @@ reverse_comm_kspace_regular(KSpace *kspace, int nper, int which, template void Grid3dKokkos:: -reverse_comm_kspace_tiled(KSpace *kspace, int nper, int which, +reverse_comm_kspace_tiled(KSpace *kspace, int which, int nper, FFT_DAT::tdual_FFT_SCALAR_1d &k_buf1, FFT_DAT::tdual_FFT_SCALAR_1d &k_buf2, MPI_Datatype datatype) { int i,m,offset; diff --git a/src/KSPACE/msm.cpp b/src/KSPACE/msm.cpp index fbd00ea754..5e20f153f8 100644 --- a/src/KSPACE/msm.cpp +++ b/src/KSPACE/msm.cpp @@ -444,8 +444,8 @@ void MSM::compute(int eflag, int vflag) // to fully sum contribution in their 3d grid current_level = 0; - gcall->reverse_comm(Grid3d::KSPACE,this,1,sizeof(double), - REVERSE_RHO,gcall_buf1,gcall_buf2,MPI_DOUBLE); + gcall->reverse_comm(Grid3d::KSPACE,this,REVERSE_RHO,1,sizeof(double), + gcall_buf1,gcall_buf2,MPI_DOUBLE); // forward communicate charge density values to fill ghost grid points // compute direct sum interaction and then restrict to coarser grid @@ -453,8 +453,8 @@ void MSM::compute(int eflag, int vflag) for (int n=0; n<=levels-2; n++) { if (!active_flag[n]) continue; current_level = n; - gc[n]->forward_comm(Grid3d::KSPACE,this,1,sizeof(double), - FORWARD_RHO,gc_buf1[n],gc_buf2[n],MPI_DOUBLE); + gc[n]->forward_comm(Grid3d::KSPACE,this,FORWARD_RHO,1,sizeof(double), + gc_buf1[n],gc_buf2[n],MPI_DOUBLE); direct(n); restriction(n); } @@ -466,16 +466,16 @@ void MSM::compute(int eflag, int vflag) if (domain->nonperiodic) { current_level = levels-1; gc[levels-1]-> - forward_comm(Grid3d::KSPACE,this,1,sizeof(double), - FORWARD_RHO,gc_buf1[levels-1],gc_buf2[levels-1],MPI_DOUBLE); + forward_comm(Grid3d::KSPACE,this,FORWARD_RHO,1,sizeof(double), + gc_buf1[levels-1],gc_buf2[levels-1],MPI_DOUBLE); direct_top(levels-1); gc[levels-1]-> - reverse_comm(Grid3d::KSPACE,this,1,sizeof(double), - REVERSE_AD,gc_buf1[levels-1],gc_buf2[levels-1],MPI_DOUBLE); + reverse_comm(Grid3d::KSPACE,this,REVERSE_AD,1,sizeof(double), + gc_buf1[levels-1],gc_buf2[levels-1],MPI_DOUBLE); if (vflag_atom) gc[levels-1]-> - reverse_comm(Grid3d::KSPACE,this,6,sizeof(double), - REVERSE_AD_PERATOM,gc_buf1[levels-1],gc_buf2[levels-1],MPI_DOUBLE); + reverse_comm(Grid3d::KSPACE,this,REVERSE_AD_PERATOM,6,sizeof(double), + gc_buf1[levels-1],gc_buf2[levels-1],MPI_DOUBLE); } else { // Here using MPI_Allreduce is cheaper than using commgrid @@ -485,8 +485,8 @@ void MSM::compute(int eflag, int vflag) current_level = levels-1; if (vflag_atom) gc[levels-1]-> - reverse_comm(Grid3d::KSPACE,this,6,sizeof(double), - REVERSE_AD_PERATOM,gc_buf1[levels-1],gc_buf2[levels-1],MPI_DOUBLE); + reverse_comm(Grid3d::KSPACE,this,REVERSE_AD_PERATOM,6,sizeof(double), + gc_buf1[levels-1],gc_buf2[levels-1],MPI_DOUBLE); } } @@ -498,28 +498,28 @@ void MSM::compute(int eflag, int vflag) prolongation(n); current_level = n; - gc[n]->reverse_comm(Grid3d::KSPACE,this,1,sizeof(double), - REVERSE_AD,gc_buf1[n],gc_buf2[n],MPI_DOUBLE); + gc[n]->reverse_comm(Grid3d::KSPACE,this,REVERSE_AD,1,sizeof(double), + gc_buf1[n],gc_buf2[n],MPI_DOUBLE); // extra per-atom virial communication if (vflag_atom) - gc[n]->reverse_comm(Grid3d::KSPACE,this,6,sizeof(double), - REVERSE_AD_PERATOM,gc_buf1[n],gc_buf2[n],MPI_DOUBLE); + gc[n]->reverse_comm(Grid3d::KSPACE,this,REVERSE_AD_PERATOM,6,sizeof(double), + gc_buf1[n],gc_buf2[n],MPI_DOUBLE); } // all procs communicate E-field values // to fill ghost cells surrounding their 3d bricks current_level = 0; - gcall->forward_comm(Grid3d::KSPACE,this,1,sizeof(double), - FORWARD_AD,gcall_buf1,gcall_buf2,MPI_DOUBLE); + gcall->forward_comm(Grid3d::KSPACE,this,FORWARD_AD,1,sizeof(double), + gcall_buf1,gcall_buf2,MPI_DOUBLE); // extra per-atom energy/virial communication if (vflag_atom) - gcall->forward_comm(Grid3d::KSPACE,this,6,sizeof(double), - FORWARD_AD_PERATOM,gcall_buf1,gcall_buf2,MPI_DOUBLE); + gcall->forward_comm(Grid3d::KSPACE,this,FORWARD_AD_PERATOM,6,sizeof(double), + gcall_buf1,gcall_buf2,MPI_DOUBLE); // calculate the force on my particles (interpolation) diff --git a/src/KSPACE/msm_cg.cpp b/src/KSPACE/msm_cg.cpp index 5b14b9b3ae..93037b13f2 100644 --- a/src/KSPACE/msm_cg.cpp +++ b/src/KSPACE/msm_cg.cpp @@ -160,8 +160,8 @@ void MSMCG::compute(int eflag, int vflag) // to fully sum contribution in their 3d grid current_level = 0; - gcall->reverse_comm(Grid3d::KSPACE,this,1,sizeof(double), - REVERSE_RHO,gcall_buf1,gcall_buf2,MPI_DOUBLE); + gcall->reverse_comm(Grid3d::KSPACE,this,REVERSE_RHO,1,sizeof(double), + gcall_buf1,gcall_buf2,MPI_DOUBLE); // forward communicate charge density values to fill ghost grid points // compute direct sum interaction and then restrict to coarser grid @@ -169,8 +169,8 @@ void MSMCG::compute(int eflag, int vflag) for (n=0; n<=levels-2; n++) { if (!active_flag[n]) continue; current_level = n; - gc[n]->forward_comm(Grid3d::KSPACE,this,1,sizeof(double), - FORWARD_RHO,gc_buf1[n],gc_buf2[n],MPI_DOUBLE); + gc[n]->forward_comm(Grid3d::KSPACE,this,FORWARD_RHO,1,sizeof(double), + gc_buf1[n],gc_buf2[n],MPI_DOUBLE); direct(n); restriction(n); } @@ -182,16 +182,16 @@ void MSMCG::compute(int eflag, int vflag) if (domain->nonperiodic) { current_level = levels-1; gc[levels-1]-> - forward_comm(Grid3d::KSPACE,this,1,sizeof(double), - FORWARD_RHO,gc_buf1[levels-1],gc_buf2[levels-1],MPI_DOUBLE); + forward_comm(Grid3d::KSPACE,this,FORWARD_RHO,1,sizeof(double), + gc_buf1[levels-1],gc_buf2[levels-1],MPI_DOUBLE); direct_top(levels-1); gc[levels-1]-> - reverse_comm(Grid3d::KSPACE,this,1,sizeof(double), - REVERSE_AD,gc_buf1[levels-1],gc_buf2[levels-1],MPI_DOUBLE); + reverse_comm(Grid3d::KSPACE,this,REVERSE_AD,1,sizeof(double), + gc_buf1[levels-1],gc_buf2[levels-1],MPI_DOUBLE); if (vflag_atom) gc[levels-1]-> - reverse_comm(Grid3d::KSPACE,this,6,sizeof(double), - REVERSE_AD_PERATOM,gc_buf1[levels-1],gc_buf2[levels-1],MPI_DOUBLE); + reverse_comm(Grid3d::KSPACE,this,REVERSE_AD_PERATOM,6,sizeof(double), + gc_buf1[levels-1],gc_buf2[levels-1],MPI_DOUBLE); } else { // Here using MPI_Allreduce is cheaper than using commgrid @@ -201,8 +201,8 @@ void MSMCG::compute(int eflag, int vflag) current_level = levels-1; if (vflag_atom) gc[levels-1]-> - reverse_comm(Grid3d::KSPACE,this,6,sizeof(double), - REVERSE_AD_PERATOM,gc_buf1[levels-1],gc_buf2[levels-1],MPI_DOUBLE); + reverse_comm(Grid3d::KSPACE,this,REVERSE_AD_PERATOM,6,sizeof(double), + gc_buf1[levels-1],gc_buf2[levels-1],MPI_DOUBLE); } } @@ -214,28 +214,28 @@ void MSMCG::compute(int eflag, int vflag) prolongation(n); current_level = n; - gc[n]->reverse_comm(Grid3d::KSPACE,this,1,sizeof(double), - REVERSE_AD,gc_buf1[n],gc_buf2[n],MPI_DOUBLE); + gc[n]->reverse_comm(Grid3d::KSPACE,this,REVERSE_AD,1,sizeof(double), + gc_buf1[n],gc_buf2[n],MPI_DOUBLE); // extra per-atom virial communication if (vflag_atom) - gc[n]->reverse_comm(Grid3d::KSPACE,this,6,sizeof(double), - REVERSE_AD_PERATOM,gc_buf1[n],gc_buf2[n],MPI_DOUBLE); + gc[n]->reverse_comm(Grid3d::KSPACE,this,REVERSE_AD_PERATOM,6,sizeof(double), + gc_buf1[n],gc_buf2[n],MPI_DOUBLE); } // all procs communicate E-field values // to fill ghost cells surrounding their 3d bricks current_level = 0; - gcall->forward_comm(Grid3d::KSPACE,this,1,sizeof(double), - FORWARD_AD,gcall_buf1,gcall_buf2,MPI_DOUBLE); + gcall->forward_comm(Grid3d::KSPACE,this,FORWARD_AD,1,sizeof(double), + gcall_buf1,gcall_buf2,MPI_DOUBLE); // extra per-atom energy/virial communication if (vflag_atom) - gcall->forward_comm(Grid3d::KSPACE,this,6,sizeof(double), - FORWARD_AD_PERATOM,gcall_buf1,gcall_buf2,MPI_DOUBLE); + gcall->forward_comm(Grid3d::KSPACE,this,FORWARD_AD_PERATOM,6,sizeof(double), + gcall_buf1,gcall_buf2,MPI_DOUBLE); // calculate the force on my particles (interpolation) diff --git a/src/KSPACE/pppm.cpp b/src/KSPACE/pppm.cpp index 0dc7ac9326..84b24721ad 100644 --- a/src/KSPACE/pppm.cpp +++ b/src/KSPACE/pppm.cpp @@ -640,8 +640,8 @@ void PPPM::compute(int eflag, int vflag) // to fully sum contribution in their 3d bricks // remap from 3d decomposition to FFT decomposition - gc->reverse_comm(Grid3d::KSPACE,this,1,sizeof(FFT_SCALAR), - REVERSE_RHO,gc_buf1,gc_buf2,MPI_FFT_SCALAR); + gc->reverse_comm(Grid3d::KSPACE,this,REVERSE_RHO,1,sizeof(FFT_SCALAR), + gc_buf1,gc_buf2,MPI_FFT_SCALAR); brick2fft(); // compute potential gradient on my FFT grid and @@ -655,21 +655,21 @@ void PPPM::compute(int eflag, int vflag) // to fill ghost cells surrounding their 3d bricks if (differentiation_flag == 1) - gc->forward_comm(Grid3d::KSPACE,this,1,sizeof(FFT_SCALAR), - FORWARD_AD,gc_buf1,gc_buf2,MPI_FFT_SCALAR); + gc->forward_comm(Grid3d::KSPACE,this,FORWARD_AD,1,sizeof(FFT_SCALAR), + gc_buf1,gc_buf2,MPI_FFT_SCALAR); else - gc->forward_comm(Grid3d::KSPACE,this,3,sizeof(FFT_SCALAR), - FORWARD_IK,gc_buf1,gc_buf2,MPI_FFT_SCALAR); + gc->forward_comm(Grid3d::KSPACE,this,FORWARD_IK,3,sizeof(FFT_SCALAR), + gc_buf1,gc_buf2,MPI_FFT_SCALAR); // extra per-atom energy/virial communication if (evflag_atom) { if (differentiation_flag == 1 && vflag_atom) - gc->forward_comm(Grid3d::KSPACE,this,6,sizeof(FFT_SCALAR), - FORWARD_AD_PERATOM,gc_buf1,gc_buf2,MPI_FFT_SCALAR); + gc->forward_comm(Grid3d::KSPACE,this,FORWARD_AD_PERATOM,6,sizeof(FFT_SCALAR), + gc_buf1,gc_buf2,MPI_FFT_SCALAR); else if (differentiation_flag == 0) - gc->forward_comm(Grid3d::KSPACE,this,7,sizeof(FFT_SCALAR), - FORWARD_IK_PERATOM,gc_buf1,gc_buf2,MPI_FFT_SCALAR); + gc->forward_comm(Grid3d::KSPACE,this,FORWARD_IK_PERATOM,7,sizeof(FFT_SCALAR), + gc_buf1,gc_buf2,MPI_FFT_SCALAR); } // calculate the force on my particles @@ -3063,8 +3063,8 @@ void PPPM::compute_group_group(int groupbit_A, int groupbit_B, int AA_flag) density_brick = density_A_brick; density_fft = density_A_fft; - gc->reverse_comm(Grid3d::KSPACE,this,1,sizeof(FFT_SCALAR), - REVERSE_RHO,gc_buf1,gc_buf2,MPI_FFT_SCALAR); + gc->reverse_comm(Grid3d::KSPACE,this,REVERSE_RHO,1,sizeof(FFT_SCALAR), + gc_buf1,gc_buf2,MPI_FFT_SCALAR); brick2fft(); // group B @@ -3072,8 +3072,8 @@ void PPPM::compute_group_group(int groupbit_A, int groupbit_B, int AA_flag) density_brick = density_B_brick; density_fft = density_B_fft; - gc->reverse_comm(Grid3d::KSPACE,this,1,sizeof(FFT_SCALAR), - REVERSE_RHO,gc_buf1,gc_buf2,MPI_FFT_SCALAR); + gc->reverse_comm(Grid3d::KSPACE,this,REVERSE_RHO,1,sizeof(FFT_SCALAR), + gc_buf1,gc_buf2,MPI_FFT_SCALAR); brick2fft(); // switch back pointers diff --git a/src/KSPACE/pppm_cg.cpp b/src/KSPACE/pppm_cg.cpp index 69e819e74b..eaafc5cd39 100644 --- a/src/KSPACE/pppm_cg.cpp +++ b/src/KSPACE/pppm_cg.cpp @@ -177,8 +177,8 @@ void PPPMCG::compute(int eflag, int vflag) // to fully sum contribution in their 3d bricks // remap from 3d decomposition to FFT decomposition - gc->reverse_comm(Grid3d::KSPACE,this,1,sizeof(FFT_SCALAR), - REVERSE_RHO,gc_buf1,gc_buf2,MPI_FFT_SCALAR); + gc->reverse_comm(Grid3d::KSPACE,this,REVERSE_RHO,1,sizeof(FFT_SCALAR), + gc_buf1,gc_buf2,MPI_FFT_SCALAR); brick2fft(); // compute potential gradient on my FFT grid and @@ -192,21 +192,21 @@ void PPPMCG::compute(int eflag, int vflag) // to fill ghost cells surrounding their 3d bricks if (differentiation_flag == 1) - gc->forward_comm(Grid3d::KSPACE,this,1,sizeof(FFT_SCALAR), - FORWARD_AD,gc_buf1,gc_buf2,MPI_FFT_SCALAR); + gc->forward_comm(Grid3d::KSPACE,this,FORWARD_AD,1,sizeof(FFT_SCALAR), + gc_buf1,gc_buf2,MPI_FFT_SCALAR); else - gc->forward_comm(Grid3d::KSPACE,this,3,sizeof(FFT_SCALAR), - FORWARD_IK,gc_buf1,gc_buf2,MPI_FFT_SCALAR); + gc->forward_comm(Grid3d::KSPACE,this,FORWARD_IK,3,sizeof(FFT_SCALAR), + gc_buf1,gc_buf2,MPI_FFT_SCALAR); // extra per-atom energy/virial communication if (evflag_atom) { if (differentiation_flag == 1 && vflag_atom) - gc->forward_comm(Grid3d::KSPACE,this,6,sizeof(FFT_SCALAR), - FORWARD_AD_PERATOM,gc_buf1,gc_buf2,MPI_FFT_SCALAR); + gc->forward_comm(Grid3d::KSPACE,this,FORWARD_AD_PERATOM,6,sizeof(FFT_SCALAR), + gc_buf1,gc_buf2,MPI_FFT_SCALAR); else if (differentiation_flag == 0) - gc->forward_comm(Grid3d::KSPACE,this,7,sizeof(FFT_SCALAR), - FORWARD_IK_PERATOM,gc_buf1,gc_buf2,MPI_FFT_SCALAR); + gc->forward_comm(Grid3d::KSPACE,this,FORWARD_IK_PERATOM,7,sizeof(FFT_SCALAR), + gc_buf1,gc_buf2,MPI_FFT_SCALAR); } // calculate the force on my particles diff --git a/src/KSPACE/pppm_dipole.cpp b/src/KSPACE/pppm_dipole.cpp index a2cab8c0d7..74f2456a37 100644 --- a/src/KSPACE/pppm_dipole.cpp +++ b/src/KSPACE/pppm_dipole.cpp @@ -445,8 +445,8 @@ void PPPMDipole::compute(int eflag, int vflag) // to fully sum contribution in their 3d bricks // remap from 3d decomposition to FFT decomposition - gc_dipole->reverse_comm(Grid3d::KSPACE,this,3,sizeof(FFT_SCALAR), - REVERSE_MU,gc_buf1,gc_buf2,MPI_FFT_SCALAR); + gc_dipole->reverse_comm(Grid3d::KSPACE,this,REVERSE_MU,3,sizeof(FFT_SCALAR), + gc_buf1,gc_buf2,MPI_FFT_SCALAR); brick2fft_dipole(); // compute potential gradient on my FFT grid and @@ -459,14 +459,14 @@ void PPPMDipole::compute(int eflag, int vflag) // all procs communicate E-field values // to fill ghost cells surrounding their 3d bricks - gc_dipole->forward_comm(Grid3d::KSPACE,this,9,sizeof(FFT_SCALAR), - FORWARD_MU,gc_buf1,gc_buf2,MPI_FFT_SCALAR); + gc_dipole->forward_comm(Grid3d::KSPACE,this,FORWARD_MU,9,sizeof(FFT_SCALAR), + gc_buf1,gc_buf2,MPI_FFT_SCALAR); // extra per-atom energy/virial communication if (evflag_atom) - gc_dipole->forward_comm(Grid3d::KSPACE,this,18,sizeof(FFT_SCALAR), - FORWARD_MU_PERATOM,gc_buf1,gc_buf2,MPI_FFT_SCALAR); + gc_dipole->forward_comm(Grid3d::KSPACE,this,FORWARD_MU_PERATOM,18,sizeof(FFT_SCALAR), + gc_buf1,gc_buf2,MPI_FFT_SCALAR); // calculate the force on my particles diff --git a/src/KSPACE/pppm_dipole_spin.cpp b/src/KSPACE/pppm_dipole_spin.cpp index e95c1a7973..e96378180a 100644 --- a/src/KSPACE/pppm_dipole_spin.cpp +++ b/src/KSPACE/pppm_dipole_spin.cpp @@ -302,8 +302,8 @@ void PPPMDipoleSpin::compute(int eflag, int vflag) // to fully sum contribution in their 3d bricks // remap from 3d decomposition to FFT decomposition - gc_dipole->reverse_comm(Grid3d::KSPACE,this,3,sizeof(FFT_SCALAR), - REVERSE_MU,gc_buf1,gc_buf2,MPI_FFT_SCALAR); + gc_dipole->reverse_comm(Grid3d::KSPACE,this,REVERSE_MU,3,sizeof(FFT_SCALAR), + gc_buf1,gc_buf2,MPI_FFT_SCALAR); brick2fft_dipole(); // compute potential gradient on my FFT grid and @@ -316,14 +316,14 @@ void PPPMDipoleSpin::compute(int eflag, int vflag) // all procs communicate E-field values // to fill ghost cells surrounding their 3d bricks - gc_dipole->forward_comm(Grid3d::KSPACE,this,9,sizeof(FFT_SCALAR), - FORWARD_MU,gc_buf1,gc_buf2,MPI_FFT_SCALAR); + gc_dipole->forward_comm(Grid3d::KSPACE,this,FORWARD_MU,9,sizeof(FFT_SCALAR), + gc_buf1,gc_buf2,MPI_FFT_SCALAR); // extra per-atom energy/virial communication if (evflag_atom) - gc->forward_comm(Grid3d::KSPACE,this,18,sizeof(FFT_SCALAR), - FORWARD_MU_PERATOM,gc_buf1,gc_buf2,MPI_FFT_SCALAR); + gc->forward_comm(Grid3d::KSPACE,this,FORWARD_MU_PERATOM,18,sizeof(FFT_SCALAR), + gc_buf1,gc_buf2,MPI_FFT_SCALAR); // calculate the force on my particles diff --git a/src/KSPACE/pppm_disp.cpp b/src/KSPACE/pppm_disp.cpp index 29d4b0a1cc..d33901b77f 100644 --- a/src/KSPACE/pppm_disp.cpp +++ b/src/KSPACE/pppm_disp.cpp @@ -916,8 +916,8 @@ void PPPMDisp::compute(int eflag, int vflag) make_rho_c(); - gc->reverse_comm(Grid3d::KSPACE,this,1,sizeof(FFT_SCALAR), - REVERSE_RHO,gc_buf1,gc_buf2,MPI_FFT_SCALAR); + gc->reverse_comm(Grid3d::KSPACE,this,REVERSE_RHO,1,sizeof(FFT_SCALAR), + gc_buf1,gc_buf2,MPI_FFT_SCALAR); brick2fft(nxlo_in,nylo_in,nzlo_in,nxhi_in,nyhi_in,nzhi_in, density_brick,density_fft,work1,remap); @@ -931,14 +931,14 @@ void PPPMDisp::compute(int eflag, int vflag) virial_1,vg,vg2, u_brick,v0_brick,v1_brick,v2_brick,v3_brick,v4_brick,v5_brick); - gc->forward_comm(Grid3d::KSPACE,this,1,sizeof(FFT_SCALAR), - FORWARD_AD,gc_buf1,gc_buf2,MPI_FFT_SCALAR); + gc->forward_comm(Grid3d::KSPACE,this,FORWARD_AD,1,sizeof(FFT_SCALAR), + gc_buf1,gc_buf2,MPI_FFT_SCALAR); fieldforce_c_ad(); if (vflag_atom) - gc->forward_comm(Grid3d::KSPACE,this,6,sizeof(FFT_SCALAR), - FORWARD_AD_PERATOM,gc_buf1,gc_buf2,MPI_FFT_SCALAR); + gc->forward_comm(Grid3d::KSPACE,this,FORWARD_AD_PERATOM,6,sizeof(FFT_SCALAR), + gc_buf1,gc_buf2,MPI_FFT_SCALAR); } else { poisson_ik(work1,work2,density_fft,fft1,fft2, @@ -950,14 +950,14 @@ void PPPMDisp::compute(int eflag, int vflag) vdx_brick,vdy_brick,vdz_brick,virial_1,vg,vg2, u_brick,v0_brick,v1_brick,v2_brick,v3_brick,v4_brick,v5_brick); - gc->forward_comm(Grid3d::KSPACE,this,3,sizeof(FFT_SCALAR), - FORWARD_IK,gc_buf1,gc_buf2,MPI_FFT_SCALAR); + gc->forward_comm(Grid3d::KSPACE,this,FORWARD_IK,3,sizeof(FFT_SCALAR), + gc_buf1,gc_buf2,MPI_FFT_SCALAR); fieldforce_c_ik(); if (evflag_atom) - gc->forward_comm(Grid3d::KSPACE,this,7,sizeof(FFT_SCALAR), - FORWARD_IK_PERATOM,gc_buf1,gc_buf2,MPI_FFT_SCALAR); + gc->forward_comm(Grid3d::KSPACE,this,FORWARD_IK_PERATOM,7,sizeof(FFT_SCALAR), + gc_buf1,gc_buf2,MPI_FFT_SCALAR); } if (evflag_atom) fieldforce_c_peratom(); @@ -974,8 +974,8 @@ void PPPMDisp::compute(int eflag, int vflag) make_rho_g(); - gc6->reverse_comm(Grid3d::KSPACE,this,1,sizeof(FFT_SCALAR), - REVERSE_RHO_GEOM,gc6_buf1,gc6_buf2,MPI_FFT_SCALAR); + gc6->reverse_comm(Grid3d::KSPACE,this,REVERSE_RHO_GEOM,1,sizeof(FFT_SCALAR), + gc6_buf1,gc6_buf2,MPI_FFT_SCALAR); brick2fft(nxlo_in_6,nylo_in_6,nzlo_in_6,nxhi_in_6,nyhi_in_6,nzhi_in_6, density_brick_g,density_fft_g,work1_6,remap_6); @@ -990,14 +990,14 @@ void PPPMDisp::compute(int eflag, int vflag) u_brick_g,v0_brick_g,v1_brick_g,v2_brick_g, v3_brick_g,v4_brick_g,v5_brick_g); - gc6->forward_comm(Grid3d::KSPACE,this,1,sizeof(FFT_SCALAR), - FORWARD_AD_GEOM,gc6_buf1,gc6_buf2,MPI_FFT_SCALAR); + gc6->forward_comm(Grid3d::KSPACE,this,FORWARD_AD_GEOM,1,sizeof(FFT_SCALAR), + gc6_buf1,gc6_buf2,MPI_FFT_SCALAR); fieldforce_g_ad(); if (vflag_atom) - gc6->forward_comm(Grid3d::KSPACE,this,6,sizeof(FFT_SCALAR), - FORWARD_AD_PERATOM_GEOM,gc6_buf1,gc6_buf2,MPI_FFT_SCALAR); + gc6->forward_comm(Grid3d::KSPACE,this,FORWARD_AD_PERATOM_GEOM,6,sizeof(FFT_SCALAR), + gc6_buf1,gc6_buf2,MPI_FFT_SCALAR); } else { poisson_ik(work1_6,work2_6,density_fft_g,fft1_6,fft2_6, @@ -1010,14 +1010,14 @@ void PPPMDisp::compute(int eflag, int vflag) u_brick_g,v0_brick_g,v1_brick_g,v2_brick_g, v3_brick_g,v4_brick_g,v5_brick_g); - gc6->forward_comm(Grid3d::KSPACE,this,3,sizeof(FFT_SCALAR), - FORWARD_IK_GEOM,gc6_buf1,gc6_buf2,MPI_FFT_SCALAR); + gc6->forward_comm(Grid3d::KSPACE,this,FORWARD_IK_GEOM,3,sizeof(FFT_SCALAR), + gc6_buf1,gc6_buf2,MPI_FFT_SCALAR); fieldforce_g_ik(); if (evflag_atom) - gc6->forward_comm(Grid3d::KSPACE,this,7,sizeof(FFT_SCALAR), - FORWARD_IK_PERATOM_GEOM,gc6_buf1,gc6_buf2,MPI_FFT_SCALAR); + gc6->forward_comm(Grid3d::KSPACE,this,FORWARD_IK_PERATOM_GEOM,7,sizeof(FFT_SCALAR), + gc6_buf1,gc6_buf2,MPI_FFT_SCALAR); } if (evflag_atom) fieldforce_g_peratom(); @@ -1034,8 +1034,8 @@ void PPPMDisp::compute(int eflag, int vflag) make_rho_a(); - gc6->reverse_comm(Grid3d::KSPACE,this,7,sizeof(FFT_SCALAR), - REVERSE_RHO_ARITH,gc6_buf1,gc6_buf2,MPI_FFT_SCALAR); + gc6->reverse_comm(Grid3d::KSPACE,this,REVERSE_RHO_ARITH,7,sizeof(FFT_SCALAR), + gc6_buf1,gc6_buf2,MPI_FFT_SCALAR); brick2fft_a(); @@ -1064,14 +1064,14 @@ void PPPMDisp::compute(int eflag, int vflag) u_brick_a4,v0_brick_a4,v1_brick_a4,v2_brick_a4, v3_brick_a4,v4_brick_a4,v5_brick_a4); - gc6->forward_comm(Grid3d::KSPACE,this,7,sizeof(FFT_SCALAR), - FORWARD_AD_ARITH,gc6_buf1,gc6_buf2,MPI_FFT_SCALAR); + gc6->forward_comm(Grid3d::KSPACE,this,FORWARD_AD_ARITH,7,sizeof(FFT_SCALAR), + gc6_buf1,gc6_buf2,MPI_FFT_SCALAR); fieldforce_a_ad(); if (evflag_atom) - gc6->forward_comm(Grid3d::KSPACE,this,42,sizeof(FFT_SCALAR), - FORWARD_AD_PERATOM_ARITH,gc6_buf1,gc6_buf2,MPI_FFT_SCALAR); + gc6->forward_comm(Grid3d::KSPACE,this,FORWARD_AD_PERATOM_ARITH,42,sizeof(FFT_SCALAR), + gc6_buf1,gc6_buf2,MPI_FFT_SCALAR); } else { poisson_ik(work1_6,work2_6,density_fft_a3,fft1_6,fft2_6, @@ -1105,14 +1105,14 @@ void PPPMDisp::compute(int eflag, int vflag) u_brick_a4,v0_brick_a4,v1_brick_a4,v2_brick_a4, v3_brick_a4,v4_brick_a4,v5_brick_a4); - gc6->forward_comm(Grid3d::KSPACE,this,21,sizeof(FFT_SCALAR), - FORWARD_IK_ARITH,gc6_buf1,gc6_buf2,MPI_FFT_SCALAR); + gc6->forward_comm(Grid3d::KSPACE,this,FORWARD_IK_ARITH,21,sizeof(FFT_SCALAR), + gc6_buf1,gc6_buf2,MPI_FFT_SCALAR); fieldforce_a_ik(); if (evflag_atom) - gc6->forward_comm(Grid3d::KSPACE,this,49,sizeof(FFT_SCALAR), - FORWARD_IK_PERATOM_ARITH,gc6_buf1,gc6_buf2,MPI_FFT_SCALAR); + gc6->forward_comm(Grid3d::KSPACE,this,FORWARD_IK_PERATOM_ARITH,49,sizeof(FFT_SCALAR), + gc6_buf1,gc6_buf2,MPI_FFT_SCALAR); } if (evflag_atom) fieldforce_a_peratom(); @@ -1129,8 +1129,8 @@ void PPPMDisp::compute(int eflag, int vflag) make_rho_none(); - gc6->reverse_comm(Grid3d::KSPACE,this,nsplit_alloc,sizeof(FFT_SCALAR), - REVERSE_RHO_NONE,gc6_buf1,gc6_buf2,MPI_FFT_SCALAR); + gc6->reverse_comm(Grid3d::KSPACE,this,REVERSE_RHO_NONE,nsplit_alloc,sizeof(FFT_SCALAR), + gc6_buf1,gc6_buf2,MPI_FFT_SCALAR); brick2fft_none(); @@ -1144,14 +1144,14 @@ void PPPMDisp::compute(int eflag, int vflag) n += 2; } - gc6->forward_comm(Grid3d::KSPACE,this,1*nsplit_alloc,sizeof(FFT_SCALAR), - FORWARD_AD_NONE,gc6_buf1,gc6_buf2,MPI_FFT_SCALAR); + gc6->forward_comm(Grid3d::KSPACE,this,FORWARD_AD_NONE,1*nsplit_alloc,sizeof(FFT_SCALAR), + gc6_buf1,gc6_buf2,MPI_FFT_SCALAR); fieldforce_none_ad(); if (vflag_atom) - gc6->forward_comm(Grid3d::KSPACE,this,6*nsplit_alloc,sizeof(FFT_SCALAR), - FORWARD_AD_PERATOM_NONE,gc6_buf1,gc6_buf2,MPI_FFT_SCALAR); + gc6->forward_comm(Grid3d::KSPACE,this,FORWARD_AD_PERATOM_NONE,6*nsplit_alloc,sizeof(FFT_SCALAR), + gc6_buf1,gc6_buf2,MPI_FFT_SCALAR); } else { int n = 0; @@ -1164,14 +1164,14 @@ void PPPMDisp::compute(int eflag, int vflag) n += 2; } - gc6->forward_comm(Grid3d::KSPACE,this,3*nsplit_alloc,sizeof(FFT_SCALAR), - FORWARD_IK_NONE,gc6_buf1,gc6_buf2,MPI_FFT_SCALAR); + gc6->forward_comm(Grid3d::KSPACE,this,FORWARD_IK_NONE,3*nsplit_alloc,sizeof(FFT_SCALAR), + gc6_buf1,gc6_buf2,MPI_FFT_SCALAR); fieldforce_none_ik(); if (evflag_atom) - gc6->forward_comm(Grid3d::KSPACE,this,7*nsplit_alloc,sizeof(FFT_SCALAR), - FORWARD_IK_PERATOM_NONE,gc6_buf1,gc6_buf2,MPI_FFT_SCALAR); + gc6->forward_comm(Grid3d::KSPACE,this,FORWARD_IK_PERATOM_NONE,7*nsplit_alloc,sizeof(FFT_SCALAR), + gc6_buf1,gc6_buf2,MPI_FFT_SCALAR); } if (evflag_atom) fieldforce_none_peratom(); diff --git a/src/KSPACE/pppm_stagger.cpp b/src/KSPACE/pppm_stagger.cpp index 369c5e61c0..d7aafd796c 100644 --- a/src/KSPACE/pppm_stagger.cpp +++ b/src/KSPACE/pppm_stagger.cpp @@ -157,8 +157,8 @@ void PPPMStagger::compute(int eflag, int vflag) // to fully sum contribution in their 3d bricks // remap from 3d decomposition to FFT decomposition - gc->reverse_comm(Grid3d::KSPACE,this,1,sizeof(FFT_SCALAR), - REVERSE_RHO,gc_buf1,gc_buf2,MPI_FFT_SCALAR); + gc->reverse_comm(Grid3d::KSPACE,this,REVERSE_RHO,1,sizeof(FFT_SCALAR), + gc_buf1,gc_buf2,MPI_FFT_SCALAR); brick2fft(); // compute potential gradient on my FFT grid and @@ -172,21 +172,21 @@ void PPPMStagger::compute(int eflag, int vflag) // to fill ghost cells surrounding their 3d bricks if (differentiation_flag == 1) - gc->forward_comm(Grid3d::KSPACE,this,1,sizeof(FFT_SCALAR), - FORWARD_AD,gc_buf1,gc_buf2,MPI_FFT_SCALAR); + gc->forward_comm(Grid3d::KSPACE,this,FORWARD_AD,1,sizeof(FFT_SCALAR), + gc_buf1,gc_buf2,MPI_FFT_SCALAR); else - gc->forward_comm(Grid3d::KSPACE,this,3,sizeof(FFT_SCALAR), - FORWARD_IK,gc_buf1,gc_buf2,MPI_FFT_SCALAR); + gc->forward_comm(Grid3d::KSPACE,this,FORWARD_IK,3,sizeof(FFT_SCALAR), + gc_buf1,gc_buf2,MPI_FFT_SCALAR); // extra per-atom energy/virial communication if (evflag_atom) { if (differentiation_flag == 1 && vflag_atom) - gc->forward_comm(Grid3d::KSPACE,this,6,sizeof(FFT_SCALAR), - FORWARD_AD_PERATOM,gc_buf1,gc_buf2,MPI_FFT_SCALAR); + gc->forward_comm(Grid3d::KSPACE,this,FORWARD_AD_PERATOM,6,sizeof(FFT_SCALAR), + gc_buf1,gc_buf2,MPI_FFT_SCALAR); else if (differentiation_flag == 0) - gc->forward_comm(Grid3d::KSPACE,this,7,sizeof(FFT_SCALAR), - FORWARD_IK_PERATOM,gc_buf1,gc_buf2,MPI_FFT_SCALAR); + gc->forward_comm(Grid3d::KSPACE,this,FORWARD_IK_PERATOM,7,sizeof(FFT_SCALAR), + gc_buf1,gc_buf2,MPI_FFT_SCALAR); } // calculate the force on my particles diff --git a/src/OPENMP/msm_cg_omp.cpp b/src/OPENMP/msm_cg_omp.cpp index e38620078b..fa6c81918b 100644 --- a/src/OPENMP/msm_cg_omp.cpp +++ b/src/OPENMP/msm_cg_omp.cpp @@ -166,7 +166,7 @@ void MSMCGOMP::compute(int eflag, int vflag) // to fully sum contribution in their 3d grid current_level = 0; - gcall->reverse_comm(Grid3d::KSPACE,this,1,sizeof(double),REVERSE_RHO, + gcall->reverse_comm(Grid3d::KSPACE,this,REVERSE_RHO,1,sizeof(double), gcall_buf1,gcall_buf2,MPI_DOUBLE); // forward communicate charge density values to fill ghost grid points @@ -175,7 +175,7 @@ void MSMCGOMP::compute(int eflag, int vflag) for (int n=0; n<=levels-2; n++) { if (!active_flag[n]) continue; current_level = n; - gc[n]->forward_comm(Grid3d::KSPACE,this,1,sizeof(double),FORWARD_RHO, + gc[n]->forward_comm(Grid3d::KSPACE,this,FORWARD_RHO,1,sizeof(double), gc_buf1[n],gc_buf2[n],MPI_DOUBLE); direct(n); restriction(n); @@ -188,15 +188,15 @@ void MSMCGOMP::compute(int eflag, int vflag) if (domain->nonperiodic) { current_level = levels-1; gc[levels-1]-> - forward_comm(Grid3d::KSPACE,this,1,sizeof(double),FORWARD_RHO, + forward_comm(Grid3d::KSPACE,this,FORWARD_RHO,1,sizeof(double), gc_buf1[levels-1],gc_buf2[levels-1],MPI_DOUBLE); direct_top(levels-1); gc[levels-1]-> - reverse_comm(Grid3d::KSPACE,this,1,sizeof(double),REVERSE_AD, + reverse_comm(Grid3d::KSPACE,this,REVERSE_AD,1,sizeof(double), gc_buf1[levels-1],gc_buf2[levels-1],MPI_DOUBLE); if (vflag_atom) gc[levels-1]-> - reverse_comm(Grid3d::KSPACE,this,6,sizeof(double),REVERSE_AD_PERATOM, + reverse_comm(Grid3d::KSPACE,this,REVERSE_AD_PERATOM,6,sizeof(double), gc_buf1[levels-1],gc_buf2[levels-1],MPI_DOUBLE); } else { @@ -207,7 +207,7 @@ void MSMCGOMP::compute(int eflag, int vflag) current_level = levels-1; if (vflag_atom) gc[levels-1]-> - reverse_comm(Grid3d::KSPACE,this,6,sizeof(double),REVERSE_AD_PERATOM, + reverse_comm(Grid3d::KSPACE,this,REVERSE_AD_PERATOM,6,sizeof(double), gc_buf1[levels-1],gc_buf2[levels-1],MPI_DOUBLE); } } @@ -220,27 +220,27 @@ void MSMCGOMP::compute(int eflag, int vflag) prolongation(n); current_level = n; - gc[n]->reverse_comm(Grid3d::KSPACE,this,1,sizeof(double),REVERSE_AD, + gc[n]->reverse_comm(Grid3d::KSPACE,this,REVERSE_AD,1,sizeof(double), gc_buf1[n],gc_buf2[n],MPI_DOUBLE); // extra per-atom virial communication if (vflag_atom) - gc[n]->reverse_comm(Grid3d::KSPACE,this,6,sizeof(double), - REVERSE_AD_PERATOM,gc_buf1[n],gc_buf2[n],MPI_DOUBLE); + gc[n]->reverse_comm(Grid3d::KSPACE,this,REVERSE_AD_PERATOM,6,sizeof(double), + gc_buf1[n],gc_buf2[n],MPI_DOUBLE); } // all procs communicate E-field values // to fill ghost cells surrounding their 3d bricks current_level = 0; - gcall->forward_comm(Grid3d::KSPACE,this,1,sizeof(double),FORWARD_AD, + gcall->forward_comm(Grid3d::KSPACE,this,FORWARD_AD,1,sizeof(double), gcall_buf1,gcall_buf2,MPI_DOUBLE); // extra per-atom energy/virial communication if (vflag_atom) - gcall->forward_comm(Grid3d::KSPACE,this,6,sizeof(double),FORWARD_AD_PERATOM, + gcall->forward_comm(Grid3d::KSPACE,this,FORWARD_AD_PERATOM,6,sizeof(double), gcall_buf1,gcall_buf2,MPI_DOUBLE); // calculate the force on my particles (interpolation) diff --git a/src/fix_ave_grid.cpp b/src/fix_ave_grid.cpp index ed669b8804..d0c71821cb 100644 --- a/src/fix_ave_grid.cpp +++ b/src/fix_ave_grid.cpp @@ -560,10 +560,10 @@ void FixAveGrid::end_of_step() if (modeatom) { if (dimension == 2) - grid2d->reverse_comm(Grid2d::FIX,this,nvalues+1,sizeof(double),0, + grid2d->reverse_comm(Grid2d::FIX,this,0,nvalues+1,sizeof(double), grid_buf1,grid_buf2,MPI_DOUBLE); else - grid3d->reverse_comm(Grid3d::FIX,this,nvalues+1,sizeof(double),0, + grid3d->reverse_comm(Grid3d::FIX,this,0,nvalues+1,sizeof(double), grid_buf1,grid_buf2,MPI_DOUBLE); } @@ -1788,7 +1788,7 @@ void FixAveGrid::output_grid(GridData *src) only invoked for ATOM mode ------------------------------------------------------------------------ */ -void FixAveGrid::pack_reverse_grid(int /*flag*/, void *vbuf, int nlist, int *list) +void FixAveGrid::pack_reverse_grid(int /*which*/, void *vbuf, int nlist, int *list) { int i,j,m; @@ -1827,7 +1827,7 @@ void FixAveGrid::pack_reverse_grid(int /*flag*/, void *vbuf, int nlist, int *lis only invoked for ATOM mode ------------------------------------------------------------------------- */ -void FixAveGrid::unpack_reverse_grid(int /*flag*/, void *vbuf, int nlist, int *list) +void FixAveGrid::unpack_reverse_grid(int /*which*/, void *vbuf, int nlist, int *list) { int i,j,m; @@ -2020,10 +2020,10 @@ void FixAveGrid::reset_grid() if (modeatom) { if (dimension == 2) - grid2d->reverse_comm(Grid2d::FIX,this,nvalues+1,sizeof(double),0, + grid2d->reverse_comm(Grid2d::FIX,this,0,nvalues+1,sizeof(double), grid_buf1,grid_buf2,MPI_DOUBLE); else - grid3d->reverse_comm(Grid3d::FIX,this,nvalues+1,sizeof(double),0, + grid3d->reverse_comm(Grid3d::FIX,this,0,nvalues+1,sizeof(double), grid_buf1,grid_buf2,MPI_DOUBLE); }