diff --git a/src/ELECTRODE/pppm_electrode.cpp b/src/ELECTRODE/pppm_electrode.cpp index a8d2d6f3df..0929533748 100644 --- a/src/ELECTRODE/pppm_electrode.cpp +++ b/src/ELECTRODE/pppm_electrode.cpp @@ -26,7 +26,7 @@ #include "error.h" #include "fft3d_wrap.h" #include "force.h" -#include "gridcomm.h" +#include "grid3d.h" #include "math_const.h" #include "math_special.h" #include "memory.h" @@ -200,7 +200,7 @@ void PPPMElectrode::init() // or overlap is allowed, then done // else reduce order and try again - GridComm *gctmp = nullptr; + Grid3d *gctmp = nullptr; int iteration = 0; while (order >= minorder) { @@ -215,8 +215,8 @@ void PPPMElectrode::init() if (overlap_allowed) break; gctmp = - new GridComm(lmp, world, nx_pppm, ny_pppm, nz_pppm, nxlo_in, nxhi_in, nylo_in, nyhi_in, - nzlo_in, nzhi_in, nxlo_out, nxhi_out, nylo_out, nyhi_out, nzlo_out, nzhi_out); + new Grid3d(lmp, world, nx_pppm, ny_pppm, nz_pppm, nxlo_in, nxhi_in, nylo_in, nyhi_in, + nzlo_in, nzhi_in, nxlo_out, nxhi_out, nylo_out, nyhi_out, nzlo_out, nzhi_out); int tmp1, tmp2; gctmp->setup(tmp1, tmp2); @@ -445,7 +445,7 @@ 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(GridComm::KSPACE, this, 1, sizeof(FFT_SCALAR), REVERSE_RHO, gc_buf1, gc_buf2, + gc->reverse_comm(Grid3d::KSPACE, this, 1, sizeof(FFT_SCALAR), REVERSE_RHO, 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++) @@ -459,7 +459,7 @@ 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(GridComm::KSPACE, this, 1, sizeof(FFT_SCALAR), REVERSE_RHO, gc_buf1, gc_buf2, + gc->reverse_comm(Grid3d::KSPACE, this, 1, sizeof(FFT_SCALAR), REVERSE_RHO, gc_buf1, gc_buf2, MPI_FFT_SCALAR); } @@ -479,20 +479,20 @@ void PPPMElectrode::compute(int eflag, int vflag) // to fill ghost cells surrounding their 3d bricks if (differentiation_flag == 1) - gc->forward_comm(GridComm::KSPACE, this, 1, sizeof(FFT_SCALAR), FORWARD_AD, gc_buf1, gc_buf2, + gc->forward_comm(Grid3d::KSPACE, this, 1, sizeof(FFT_SCALAR), FORWARD_AD, gc_buf1, gc_buf2, MPI_FFT_SCALAR); else - gc->forward_comm(GridComm::KSPACE, this, 3, sizeof(FFT_SCALAR), FORWARD_IK, gc_buf1, gc_buf2, + gc->forward_comm(Grid3d::KSPACE, this, 3, sizeof(FFT_SCALAR), FORWARD_IK, 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(GridComm::KSPACE, this, 6, sizeof(FFT_SCALAR), FORWARD_AD_PERATOM, gc_buf1, + gc->forward_comm(Grid3d::KSPACE, this, 6, sizeof(FFT_SCALAR), FORWARD_AD_PERATOM, gc_buf1, gc_buf2, MPI_FFT_SCALAR); else if (differentiation_flag == 0) - gc->forward_comm(GridComm::KSPACE, this, 7, sizeof(FFT_SCALAR), FORWARD_IK_PERATOM, gc_buf1, + gc->forward_comm(Grid3d::KSPACE, this, 7, sizeof(FFT_SCALAR), FORWARD_IK_PERATOM, gc_buf1, gc_buf2, MPI_FFT_SCALAR); } @@ -590,7 +590,7 @@ 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(GridComm::KSPACE, this, 1, sizeof(FFT_SCALAR), REVERSE_RHO, gc_buf1, gc_buf2, + gc->reverse_comm(Grid3d::KSPACE, this, 1, sizeof(FFT_SCALAR), REVERSE_RHO, gc_buf1, gc_buf2, MPI_FFT_SCALAR); brick2fft(); // switch back pointers @@ -618,7 +618,7 @@ void PPPMElectrode::compute_vector(double *vec, int sensor_grpbit, int source_gr u_brick[k][j][i] = work2[n]; n += 2; } - gc->forward_comm(GridComm::KSPACE, this, 1, sizeof(FFT_SCALAR), FORWARD_AD, gc_buf1, gc_buf2, + gc->forward_comm(Grid3d::KSPACE, this, 1, sizeof(FFT_SCALAR), FORWARD_AD, 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 d0fd3e66ea..9baf85b21d 100644 --- a/src/GPU/pppm_gpu.cpp +++ b/src/GPU/pppm_gpu.cpp @@ -25,7 +25,7 @@ #include "fix.h" #include "force.h" #include "gpu_extra.h" -#include "gridcomm.h" +#include "grid3d.h" #include "math_const.h" #include "memory.h" #include "modify.h" @@ -252,11 +252,11 @@ void PPPMGPU::compute(int eflag, int vflag) // remap from 3d decomposition to FFT decomposition if (triclinic == 0) { - gc->reverse_comm(GridComm::KSPACE,this,1,sizeof(FFT_SCALAR), + gc->reverse_comm(Grid3d::KSPACE,this,1,sizeof(FFT_SCALAR), REVERSE_RHO_GPU,gc_buf1,gc_buf2,MPI_FFT_SCALAR); brick2fft_gpu(); } else { - gc->reverse_comm(GridComm::KSPACE,this,1,sizeof(FFT_SCALAR), + gc->reverse_comm(Grid3d::KSPACE,this,1,sizeof(FFT_SCALAR), REVERSE_RHO,gc_buf1,gc_buf2,MPI_FFT_SCALAR); PPPM::brick2fft(); } @@ -271,20 +271,20 @@ void PPPMGPU::compute(int eflag, int vflag) // to fill ghost cells surrounding their 3d bricks if (differentiation_flag == 1) - gc->forward_comm(GridComm::KSPACE,this,1,sizeof(FFT_SCALAR), + gc->forward_comm(Grid3d::KSPACE,this,1,sizeof(FFT_SCALAR), FORWARD_AD,gc_buf1,gc_buf2,MPI_FFT_SCALAR); else - gc->forward_comm(GridComm::KSPACE,this,3,sizeof(FFT_SCALAR), + gc->forward_comm(Grid3d::KSPACE,this,3,sizeof(FFT_SCALAR), FORWARD_IK,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(GridComm::KSPACE,this,6,sizeof(FFT_SCALAR), + gc->forward_comm(Grid3d::KSPACE,this,6,sizeof(FFT_SCALAR), FORWARD_AD_PERATOM,gc_buf1,gc_buf2,MPI_FFT_SCALAR); else if (differentiation_flag == 0) - gc->forward_comm(GridComm::KSPACE,this,7,sizeof(FFT_SCALAR), + gc->forward_comm(Grid3d::KSPACE,this,7,sizeof(FFT_SCALAR), FORWARD_IK_PERATOM,gc_buf1,gc_buf2,MPI_FFT_SCALAR); } @@ -828,7 +828,7 @@ 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(GridComm::KSPACE,this,1,sizeof(FFT_SCALAR), + gc->reverse_comm(Grid3d::KSPACE,this,1,sizeof(FFT_SCALAR), REVERSE_RHO,gc_buf1,gc_buf2,MPI_FFT_SCALAR); brick2fft(); @@ -837,7 +837,7 @@ 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(GridComm::KSPACE,this,1,sizeof(FFT_SCALAR), + gc->reverse_comm(Grid3d::KSPACE,this,1,sizeof(FFT_SCALAR), REVERSE_RHO,gc_buf1,gc_buf2,MPI_FFT_SCALAR); brick2fft(); diff --git a/src/INTEL/pppm_disp_intel.cpp b/src/INTEL/pppm_disp_intel.cpp index 7921dd157e..eecfbb3b35 100644 --- a/src/INTEL/pppm_disp_intel.cpp +++ b/src/INTEL/pppm_disp_intel.cpp @@ -23,7 +23,7 @@ #include "domain.h" #include "error.h" #include "force.h" -#include "gridcomm.h" +#include "grid3d.h" #include "math_const.h" #include "math_special.h" #include "memory.h" @@ -292,7 +292,7 @@ void PPPMDispIntel::compute(int eflag, int vflag) make_rho_c(fix->get_single_buffers()); } - gc->reverse_comm(GridComm::KSPACE,this,1,sizeof(FFT_SCALAR),REVERSE_RHO, + gc->reverse_comm(Grid3d::KSPACE,this,1,sizeof(FFT_SCALAR),REVERSE_RHO, 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(GridComm::KSPACE,this,1,sizeof(FFT_SCALAR),FORWARD_AD, + gc->forward_comm(Grid3d::KSPACE,this,1,sizeof(FFT_SCALAR),FORWARD_AD, gc_buf1,gc_buf2,MPI_FFT_SCALAR); if (fix->precision() == FixIntel::PREC_MODE_MIXED) { @@ -318,7 +318,7 @@ void PPPMDispIntel::compute(int eflag, int vflag) } if (vflag_atom) - gc->forward_comm(GridComm::KSPACE,this,6,sizeof(FFT_SCALAR), + gc->forward_comm(Grid3d::KSPACE,this,6,sizeof(FFT_SCALAR), FORWARD_AD_PERATOM,gc_buf1,gc_buf2,MPI_FFT_SCALAR); } else { @@ -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(GridComm::KSPACE,this,3,sizeof(FFT_SCALAR),FORWARD_IK, + gc->forward_comm(Grid3d::KSPACE,this,3,sizeof(FFT_SCALAR),FORWARD_IK, gc_buf1,gc_buf2,MPI_FFT_SCALAR); if (fix->precision() == FixIntel::PREC_MODE_MIXED) { @@ -343,7 +343,7 @@ void PPPMDispIntel::compute(int eflag, int vflag) } if (evflag_atom) - gc->forward_comm(GridComm::KSPACE,this,7,sizeof(FFT_SCALAR), + gc->forward_comm(Grid3d::KSPACE,this,7,sizeof(FFT_SCALAR), FORWARD_IK_PERATOM,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(GridComm::KSPACE,this,1,sizeof(FFT_SCALAR),REVERSE_RHO_G, + gc6->reverse_comm(Grid3d::KSPACE,this,1,sizeof(FFT_SCALAR),REVERSE_RHO_G, 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(GridComm::KSPACE,this,1,sizeof(FFT_SCALAR),FORWARD_AD_G, + gc6->forward_comm(Grid3d::KSPACE,this,1,sizeof(FFT_SCALAR),FORWARD_AD_G, gc6_buf1,gc6_buf2,MPI_FFT_SCALAR); if (fix->precision() == FixIntel::PREC_MODE_MIXED) { @@ -403,7 +403,7 @@ void PPPMDispIntel::compute(int eflag, int vflag) } if (vflag_atom) - gc6->forward_comm(GridComm::KSPACE,this,7,sizeof(FFT_SCALAR), + gc6->forward_comm(Grid3d::KSPACE,this,7,sizeof(FFT_SCALAR), FORWARD_AD_PERATOM_G,gc6_buf1,gc6_buf2,MPI_FFT_SCALAR); } else { @@ -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(GridComm::KSPACE,this,3,sizeof(FFT_SCALAR),FORWARD_IK_G, + gc6->forward_comm(Grid3d::KSPACE,this,3,sizeof(FFT_SCALAR),FORWARD_IK_G, gc6_buf1,gc6_buf2,MPI_FFT_SCALAR); if (fix->precision() == FixIntel::PREC_MODE_MIXED) { @@ -428,7 +428,7 @@ void PPPMDispIntel::compute(int eflag, int vflag) } if (evflag_atom) - gc6->forward_comm(GridComm::KSPACE,this,6,sizeof(FFT_SCALAR), + gc6->forward_comm(Grid3d::KSPACE,this,6,sizeof(FFT_SCALAR), FORWARD_IK_PERATOM_G,gc6_buf1,gc6_buf2,MPI_FFT_SCALAR); } @@ -461,7 +461,7 @@ void PPPMDispIntel::compute(int eflag, int vflag) make_rho_a(fix->get_single_buffers()); } - gc->reverse_comm(GridComm::KSPACE,this,7,sizeof(FFT_SCALAR),REVERSE_RHO_A, + gc->reverse_comm(Grid3d::KSPACE,this,7,sizeof(FFT_SCALAR),REVERSE_RHO_A, 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(GridComm::KSPACE,this,7,sizeof(FFT_SCALAR),FORWARD_AD_A, + gc6->forward_comm(Grid3d::KSPACE,this,7,sizeof(FFT_SCALAR),FORWARD_AD_A, gc6_buf1,gc6_buf2,MPI_FFT_SCALAR); if (fix->precision() == FixIntel::PREC_MODE_MIXED) { @@ -499,7 +499,7 @@ void PPPMDispIntel::compute(int eflag, int vflag) } if (evflag_atom) - gc6->forward_comm(GridComm::KSPACE,this,42,sizeof(FFT_SCALAR), + gc6->forward_comm(Grid3d::KSPACE,this,42,sizeof(FFT_SCALAR), FORWARD_AD_PERATOM_A,gc6_buf1,gc6_buf2,MPI_FFT_SCALAR); } else { @@ -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(GridComm::KSPACE,this,18,sizeof(FFT_SCALAR),FORWARD_IK_A, + gc6->forward_comm(Grid3d::KSPACE,this,18,sizeof(FFT_SCALAR),FORWARD_IK_A, gc6_buf1,gc6_buf2,MPI_FFT_SCALAR); if (fix->precision() == FixIntel::PREC_MODE_MIXED) { @@ -542,7 +542,7 @@ void PPPMDispIntel::compute(int eflag, int vflag) } if (evflag_atom) - gc6->forward_comm(GridComm::KSPACE,this,49,sizeof(FFT_SCALAR), + gc6->forward_comm(Grid3d::KSPACE,this,49,sizeof(FFT_SCALAR), FORWARD_IK_PERATOM_A,gc6_buf1,gc6_buf2,MPI_FFT_SCALAR); } @@ -576,7 +576,7 @@ void PPPMDispIntel::compute(int eflag, int vflag) make_rho_none(fix->get_single_buffers()); } - gc->reverse_comm(GridComm::KSPACE,this,1,sizeof(FFT_SCALAR),REVERSE_RHO_NONE, + gc->reverse_comm(Grid3d::KSPACE,this,1,sizeof(FFT_SCALAR),REVERSE_RHO_NONE, gc_buf1,gc_buf2,MPI_FFT_SCALAR); brick2fft_none(); @@ -592,7 +592,7 @@ void PPPMDispIntel::compute(int eflag, int vflag) n += 2; } - gc6->forward_comm(GridComm::KSPACE,this,1,sizeof(FFT_SCALAR), + gc6->forward_comm(Grid3d::KSPACE,this,1,sizeof(FFT_SCALAR), FORWARD_AD_NONE,gc6_buf1,gc6_buf2,MPI_FFT_SCALAR); if (fix->precision() == FixIntel::PREC_MODE_MIXED) { @@ -604,7 +604,7 @@ void PPPMDispIntel::compute(int eflag, int vflag) } if (vflag_atom) - gc6->forward_comm(GridComm::KSPACE,this,6,sizeof(FFT_SCALAR), + gc6->forward_comm(Grid3d::KSPACE,this,6,sizeof(FFT_SCALAR), FORWARD_AD_PERATOM_NONE, gc6_buf1,gc6_buf2,MPI_FFT_SCALAR); @@ -622,7 +622,7 @@ void PPPMDispIntel::compute(int eflag, int vflag) n += 2; } - gc6->forward_comm(GridComm::KSPACE,this,3,sizeof(FFT_SCALAR), + gc6->forward_comm(Grid3d::KSPACE,this,3,sizeof(FFT_SCALAR), FORWARD_IK_NONE, gc6_buf1,gc6_buf2,MPI_FFT_SCALAR); @@ -635,7 +635,7 @@ void PPPMDispIntel::compute(int eflag, int vflag) } if (evflag_atom) - gc6->forward_comm(GridComm::KSPACE,this,7,sizeof(FFT_SCALAR), + gc6->forward_comm(Grid3d::KSPACE,this,7,sizeof(FFT_SCALAR), FORWARD_IK_PERATOM_NONE, gc6_buf1,gc6_buf2,MPI_FFT_SCALAR); } diff --git a/src/INTEL/pppm_electrode_intel.cpp b/src/INTEL/pppm_electrode_intel.cpp index cff6ff6b9a..abd5c9a761 100644 --- a/src/INTEL/pppm_electrode_intel.cpp +++ b/src/INTEL/pppm_electrode_intel.cpp @@ -28,7 +28,7 @@ #include "error.h" #include "fft3d_wrap.h" #include "force.h" -#include "gridcomm.h" +#include "grid3d.h" #include "math_const.h" #include "math_special.h" #include "memory.h" @@ -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(GridComm::KSPACE, this, 1, sizeof(FFT_SCALAR), REVERSE_RHO, gc_buf1, gc_buf2, + gc->reverse_comm(Grid3d::KSPACE, this, 1, sizeof(FFT_SCALAR), REVERSE_RHO, 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(GridComm::KSPACE, this, 1, sizeof(FFT_SCALAR), REVERSE_RHO, gc_buf1, gc_buf2, + gc->reverse_comm(Grid3d::KSPACE, this, 1, sizeof(FFT_SCALAR), REVERSE_RHO, 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(GridComm::KSPACE, this, 1, sizeof(FFT_SCALAR), FORWARD_AD, gc_buf1, gc_buf2, + gc->forward_comm(Grid3d::KSPACE, this, 1, sizeof(FFT_SCALAR), FORWARD_AD, gc_buf1, gc_buf2, MPI_FFT_SCALAR); else - gc->forward_comm(GridComm::KSPACE, this, 3, sizeof(FFT_SCALAR), FORWARD_IK, gc_buf1, gc_buf2, + gc->forward_comm(Grid3d::KSPACE, this, 3, sizeof(FFT_SCALAR), FORWARD_IK, 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(GridComm::KSPACE, this, 6, sizeof(FFT_SCALAR), FORWARD_AD_PERATOM, gc_buf1, + gc->forward_comm(Grid3d::KSPACE, this, 6, sizeof(FFT_SCALAR), FORWARD_AD_PERATOM, gc_buf1, gc_buf2, MPI_FFT_SCALAR); else if (differentiation_flag == 0) - gc->forward_comm(GridComm::KSPACE, this, 7, sizeof(FFT_SCALAR), FORWARD_IK_PERATOM, gc_buf1, + gc->forward_comm(Grid3d::KSPACE, this, 7, sizeof(FFT_SCALAR), FORWARD_IK_PERATOM, 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(GridComm::KSPACE, this, 1, sizeof(FFT_SCALAR), REVERSE_RHO, gc_buf1, gc_buf2, + gc->reverse_comm(Grid3d::KSPACE, this, 1, sizeof(FFT_SCALAR), REVERSE_RHO, 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(GridComm::KSPACE, this, 1, sizeof(FFT_SCALAR), FORWARD_AD, gc_buf1, gc_buf2, + gc->forward_comm(Grid3d::KSPACE, this, 1, sizeof(FFT_SCALAR), FORWARD_AD, 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 72c5791f75..af98958594 100644 --- a/src/INTEL/pppm_intel.cpp +++ b/src/INTEL/pppm_intel.cpp @@ -26,7 +26,7 @@ #include "domain.h" #include "error.h" #include "force.h" -#include "gridcomm.h" +#include "grid3d.h" #include "math_const.h" #include "math_special.h" #include "memory.h" @@ -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(GridComm::KSPACE,this,1,sizeof(FFT_SCALAR),REVERSE_RHO, + gc->reverse_comm(Grid3d::KSPACE,this,1,sizeof(FFT_SCALAR),REVERSE_RHO, gc_buf1,gc_buf2,MPI_FFT_SCALAR); brick2fft(); @@ -243,20 +243,20 @@ void PPPMIntel::compute_first(int eflag, int vflag) // to fill ghost cells surrounding their 3d bricks if (differentiation_flag == 1) - gc->forward_comm(GridComm::KSPACE,this,1,sizeof(FFT_SCALAR),FORWARD_AD, + gc->forward_comm(Grid3d::KSPACE,this,1,sizeof(FFT_SCALAR),FORWARD_AD, gc_buf1,gc_buf2,MPI_FFT_SCALAR); else - gc->forward_comm(GridComm::KSPACE,this,3,sizeof(FFT_SCALAR),FORWARD_IK, + gc->forward_comm(Grid3d::KSPACE,this,3,sizeof(FFT_SCALAR),FORWARD_IK, 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(GridComm::KSPACE,this,6,sizeof(FFT_SCALAR), + gc->forward_comm(Grid3d::KSPACE,this,6,sizeof(FFT_SCALAR), FORWARD_AD_PERATOM,gc_buf1,gc_buf2,MPI_FFT_SCALAR); else if (differentiation_flag == 0) - gc->forward_comm(GridComm::KSPACE,this,7,sizeof(FFT_SCALAR), + gc->forward_comm(Grid3d::KSPACE,this,7,sizeof(FFT_SCALAR), FORWARD_IK_PERATOM,gc_buf1,gc_buf2,MPI_FFT_SCALAR); } } diff --git a/src/OPENMP/msm_cg_omp.cpp b/src/OPENMP/msm_cg_omp.cpp index c45e75f9a5..688b726e21 100644 --- a/src/OPENMP/msm_cg_omp.cpp +++ b/src/OPENMP/msm_cg_omp.cpp @@ -23,7 +23,7 @@ #include "domain.h" #include "error.h" #include "force.h" -#include "gridcomm.h" +#include "grid3d.h" #include "memory.h" #include "neighbor.h" #include "thr_omp.h" @@ -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(GridComm::KSPACE,this,1,sizeof(double),REVERSE_RHO, + gcall->reverse_comm(Grid3d::KSPACE,this,1,sizeof(double),REVERSE_RHO, 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(GridComm::KSPACE,this,1,sizeof(double),FORWARD_RHO, + gc[n]->forward_comm(Grid3d::KSPACE,this,1,sizeof(double),FORWARD_RHO, 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(GridComm::KSPACE,this,1,sizeof(double),FORWARD_RHO, + forward_comm(Grid3d::KSPACE,this,1,sizeof(double),FORWARD_RHO, gc_buf1[levels-1],gc_buf2[levels-1],MPI_DOUBLE); direct_top(levels-1); gc[levels-1]-> - reverse_comm(GridComm::KSPACE,this,1,sizeof(double),REVERSE_AD, + reverse_comm(Grid3d::KSPACE,this,1,sizeof(double),REVERSE_AD, gc_buf1[levels-1],gc_buf2[levels-1],MPI_DOUBLE); if (vflag_atom) gc[levels-1]-> - reverse_comm(GridComm::KSPACE,this,6,sizeof(double),REVERSE_AD_PERATOM, + reverse_comm(Grid3d::KSPACE,this,6,sizeof(double),REVERSE_AD_PERATOM, 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(GridComm::KSPACE,this,6,sizeof(double),REVERSE_AD_PERATOM, + reverse_comm(Grid3d::KSPACE,this,6,sizeof(double),REVERSE_AD_PERATOM, gc_buf1[levels-1],gc_buf2[levels-1],MPI_DOUBLE); } } @@ -220,13 +220,13 @@ void MSMCGOMP::compute(int eflag, int vflag) prolongation(n); current_level = n; - gc[n]->reverse_comm(GridComm::KSPACE,this,1,sizeof(double),REVERSE_AD, + gc[n]->reverse_comm(Grid3d::KSPACE,this,1,sizeof(double),REVERSE_AD, gc_buf1[n],gc_buf2[n],MPI_DOUBLE); // extra per-atom virial communication if (vflag_atom) - gc[n]->reverse_comm(GridComm::KSPACE,this,6,sizeof(double), + gc[n]->reverse_comm(Grid3d::KSPACE,this,6,sizeof(double), REVERSE_AD_PERATOM,gc_buf1[n],gc_buf2[n],MPI_DOUBLE); } @@ -234,13 +234,13 @@ void MSMCGOMP::compute(int eflag, int vflag) // to fill ghost cells surrounding their 3d bricks current_level = 0; - gcall->forward_comm(GridComm::KSPACE,this,1,sizeof(double),FORWARD_AD, + gcall->forward_comm(Grid3d::KSPACE,this,1,sizeof(double),FORWARD_AD, gcall_buf1,gcall_buf2,MPI_DOUBLE); // extra per-atom energy/virial communication if (vflag_atom) - gcall->forward_comm(GridComm::KSPACE,this,6,sizeof(double),FORWARD_AD_PERATOM, + gcall->forward_comm(Grid3d::KSPACE,this,6,sizeof(double),FORWARD_AD_PERATOM, 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 6d04a766e1..49cc5ec74e 100644 --- a/src/fix_ave_grid.cpp +++ b/src/fix_ave_grid.cpp @@ -263,7 +263,7 @@ FixAveGrid::FixAveGrid(LAMMPS *lmp, int narg, char **arg) : if (normflag != ALL) error->all(FLERR,"Fix ave/grid norm all is required for now"); - if (normflag != ONE) + if (ave != ONE) error->all(FLERR,"Fix ave/grid ave one is required for now"); // error checks for ATOM mode