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make DIELECTRIC package use of GridComm compatible with new version

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This commit is contained in:
Steve Plimpton
2021-08-26 16:33:39 -06:00
parent a85f125ee7
commit a519dc3e9a
3 changed files with 76 additions and 74 deletions
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22
src/DIELECTRIC/msm_dielectric.cpp
View File

@ -136,7 +136,7 @@ void MSMDielectric::compute(int eflag, int vflag)
// to fully sum contribution in their 3d grid // to fully sum contribution in their 3d grid
current_level = 0; current_level = 0;
gcall->reverse_comm_kspace(this,1,sizeof(double),REVERSE_RHO, gcall->reverse_comm(GridComm::KSPACE,this,1,sizeof(double),REVERSE_RHO,
gcall_buf1,gcall_buf2,MPI_DOUBLE); gcall_buf1,gcall_buf2,MPI_DOUBLE);
// forward communicate charge density values to fill ghost grid points // forward communicate charge density values to fill ghost grid points
@ -145,7 +145,7 @@ void MSMDielectric::compute(int eflag, int vflag)
for (int n=0; n<=levels-2; n++) { for (int n=0; n<=levels-2; n++) {
if (!active_flag[n]) continue; if (!active_flag[n]) continue;
current_level = n; current_level = n;
gc[n]->forward_comm_kspace(this,1,sizeof(double),FORWARD_RHO, gc[n]->forward_comm(GridComm::KSPACE,this,1,sizeof(double),FORWARD_RHO,
gc_buf1[n],gc_buf2[n],MPI_DOUBLE); gc_buf1[n],gc_buf2[n],MPI_DOUBLE);
direct(n); direct(n);
restriction(n); restriction(n);
@ -158,15 +158,15 @@ void MSMDielectric::compute(int eflag, int vflag)
if (domain->nonperiodic) { if (domain->nonperiodic) {
current_level = levels-1; current_level = levels-1;
gc[levels-1]-> gc[levels-1]->
forward_comm_kspace(this,1,sizeof(double),FORWARD_RHO, forward_comm(GridComm::KSPACE,this,1,sizeof(double),FORWARD_RHO,
gc_buf1[levels-1],gc_buf2[levels-1],MPI_DOUBLE); gc_buf1[levels-1],gc_buf2[levels-1],MPI_DOUBLE);
direct_top(levels-1); direct_top(levels-1);
gc[levels-1]-> gc[levels-1]->
reverse_comm_kspace(this,1,sizeof(double),REVERSE_AD, reverse_comm(GridComm::KSPACE,this,1,sizeof(double),REVERSE_AD,
gc_buf1[levels-1],gc_buf2[levels-1],MPI_DOUBLE); gc_buf1[levels-1],gc_buf2[levels-1],MPI_DOUBLE);
if (vflag_atom) if (vflag_atom)
gc[levels-1]-> gc[levels-1]->
reverse_comm_kspace(this,6,sizeof(double),REVERSE_AD_PERATOM, reverse_comm(GridComm::KSPACE,this,6,sizeof(double),REVERSE_AD_PERATOM,
gc_buf1[levels-1],gc_buf2[levels-1],MPI_DOUBLE); gc_buf1[levels-1],gc_buf2[levels-1],MPI_DOUBLE);
} else { } else {
@ -177,7 +177,7 @@ void MSMDielectric::compute(int eflag, int vflag)
current_level = levels-1; current_level = levels-1;
if (vflag_atom) if (vflag_atom)
gc[levels-1]-> gc[levels-1]->
reverse_comm_kspace(this,6,sizeof(double),REVERSE_AD_PERATOM, reverse_comm(GridComm::KSPACE,this,6,sizeof(double),REVERSE_AD_PERATOM,
gc_buf1[levels-1],gc_buf2[levels-1],MPI_DOUBLE); gc_buf1[levels-1],gc_buf2[levels-1],MPI_DOUBLE);
} }
} }
@ -190,27 +190,27 @@ void MSMDielectric::compute(int eflag, int vflag)
prolongation(n); prolongation(n);
current_level = n; current_level = n;
gc[n]->reverse_comm_kspace(this,1,sizeof(double),REVERSE_AD, gc[n]->reverse_comm(GridComm::KSPACE,this,1,sizeof(double),REVERSE_AD,
gc_buf1[n],gc_buf2[n],MPI_DOUBLE); gc_buf1[n],gc_buf2[n],MPI_DOUBLE);
// extra per-atom virial communication // extra per-atom virial communication
if (vflag_atom) if (vflag_atom)
gc[n]->reverse_comm_kspace(this,6,sizeof(double),REVERSE_AD_PERATOM, gc[n]->reverse_comm(GridComm::KSPACE,this,6,sizeof(double),
gc_buf1[n],gc_buf2[n],MPI_DOUBLE); REVERSE_AD_PERATOM,gc_buf1[n],gc_buf2[n],MPI_DOUBLE);
} }
// all procs communicate E-field values // all procs communicate E-field values
// to fill ghost cells surrounding their 3d bricks // to fill ghost cells surrounding their 3d bricks
current_level = 0; current_level = 0;
gcall->forward_comm_kspace(this,1,sizeof(double),FORWARD_AD, gcall->forward_comm(GridComm::KSPACE,this,1,sizeof(double),FORWARD_AD,
gcall_buf1,gcall_buf2,MPI_DOUBLE); gcall_buf1,gcall_buf2,MPI_DOUBLE);
// extra per-atom energy/virial communication // extra per-atom energy/virial communication
if (vflag_atom) if (vflag_atom)
gcall->forward_comm_kspace(this,6,sizeof(double),FORWARD_AD_PERATOM, gcall->forward_comm(GridComm::KSPACE,this,6,sizeof(double),FORWARD_AD_PERATOM,
gcall_buf1,gcall_buf2,MPI_DOUBLE); gcall_buf1,gcall_buf2,MPI_DOUBLE);
// calculate the force on my particles (interpolation) // calculate the force on my particles (interpolation)

20
src/DIELECTRIC/pppm_dielectric.cpp
View File

@ -130,8 +130,8 @@ void PPPMDielectric::compute(int eflag, int vflag)
// to fully sum contribution in their 3d bricks // to fully sum contribution in their 3d bricks
// remap from 3d decomposition to FFT decomposition // remap from 3d decomposition to FFT decomposition
gc->reverse_comm_kspace(this,1,sizeof(FFT_SCALAR),REVERSE_RHO, gc->reverse_comm(GridComm::KSPACE,this,1,sizeof(FFT_SCALAR),
gc_buf1,gc_buf2,MPI_FFT_SCALAR); REVERSE_RHO,gc_buf1,gc_buf2,MPI_FFT_SCALAR);
brick2fft(); brick2fft();
// compute potential gradient on my FFT grid and // compute potential gradient on my FFT grid and
@ -145,21 +145,21 @@ void PPPMDielectric::compute(int eflag, int vflag)
// to fill ghost cells surrounding their 3d bricks // to fill ghost cells surrounding their 3d bricks
if (differentiation_flag == 1) if (differentiation_flag == 1)
gc->forward_comm_kspace(this,1,sizeof(FFT_SCALAR),FORWARD_AD, gc->forward_comm(GridComm::KSPACE,this,1,sizeof(FFT_SCALAR),
gc_buf1,gc_buf2,MPI_FFT_SCALAR); FORWARD_AD,gc_buf1,gc_buf2,MPI_FFT_SCALAR);
else else
gc->forward_comm_kspace(this,3,sizeof(FFT_SCALAR),FORWARD_IK, gc->forward_comm(GridComm::KSPACE,this,3,sizeof(FFT_SCALAR),
gc_buf1,gc_buf2,MPI_FFT_SCALAR); FORWARD_IK,gc_buf1,gc_buf2,MPI_FFT_SCALAR);
// extra per-atom energy/virial communication // extra per-atom energy/virial communication
if (evflag_atom) { if (evflag_atom) {
if (differentiation_flag == 1 && vflag_atom) if (differentiation_flag == 1 && vflag_atom)
gc->forward_comm_kspace(this,6,sizeof(FFT_SCALAR),FORWARD_AD_PERATOM, gc->forward_comm(GridComm::KSPACE,this,6,sizeof(FFT_SCALAR),
gc_buf1,gc_buf2,MPI_FFT_SCALAR); FORWARD_AD_PERATOM,gc_buf1,gc_buf2,MPI_FFT_SCALAR);
else if (differentiation_flag == 0) else if (differentiation_flag == 0)
gc->forward_comm_kspace(this,7,sizeof(FFT_SCALAR),FORWARD_IK_PERATOM, gc->forward_comm(GridComm::KSPACE,this,7,sizeof(FFT_SCALAR),
gc_buf1,gc_buf2,MPI_FFT_SCALAR); FORWARD_IK_PERATOM,gc_buf1,gc_buf2,MPI_FFT_SCALAR);
} }
// calculate the force on my particles // calculate the force on my particles

70
src/DIELECTRIC/pppm_disp_dielectric.cpp
View File

@ -152,8 +152,8 @@ void PPPMDispDielectric::compute(int eflag, int vflag)
make_rho_c(); make_rho_c();
gc->reverse_comm_kspace(this,1,sizeof(FFT_SCALAR),REVERSE_RHO, gc->reverse_comm(GridComm::KSPACE,this,1,sizeof(FFT_SCALAR),
gc_buf1,gc_buf2,MPI_FFT_SCALAR); REVERSE_RHO,gc_buf1,gc_buf2,MPI_FFT_SCALAR);
brick2fft(nxlo_in,nylo_in,nzlo_in,nxhi_in,nyhi_in,nzhi_in, brick2fft(nxlo_in,nylo_in,nzlo_in,nxhi_in,nyhi_in,nzhi_in,
density_brick,density_fft,work1,remap); density_brick,density_fft,work1,remap);
@ -167,14 +167,14 @@ void PPPMDispDielectric::compute(int eflag, int vflag)
virial_1,vg,vg2, virial_1,vg,vg2,
u_brick,v0_brick,v1_brick,v2_brick,v3_brick,v4_brick,v5_brick); u_brick,v0_brick,v1_brick,v2_brick,v3_brick,v4_brick,v5_brick);
gc->forward_comm_kspace(this,1,sizeof(FFT_SCALAR),FORWARD_AD, gc->forward_comm(GridComm::KSPACE,this,1,sizeof(FFT_SCALAR),FORWARD_AD,
gc_buf1,gc_buf2,MPI_FFT_SCALAR); gc_buf1,gc_buf2,MPI_FFT_SCALAR);
fieldforce_c_ad(); fieldforce_c_ad();
if (vflag_atom) if (vflag_atom)
gc->forward_comm_kspace(this,6,sizeof(FFT_SCALAR),FORWARD_AD_PERATOM, gc->forward_comm(GridComm::KSPACE,this,6,sizeof(FFT_SCALAR),
gc_buf1,gc_buf2,MPI_FFT_SCALAR); FORWARD_AD_PERATOM,gc_buf1,gc_buf2,MPI_FFT_SCALAR);
} else { } else {
poisson_ik(work1,work2,density_fft,fft1,fft2, poisson_ik(work1,work2,density_fft,fft1,fft2,
@ -186,14 +186,14 @@ void PPPMDispDielectric::compute(int eflag, int vflag)
vdx_brick,vdy_brick,vdz_brick,virial_1,vg,vg2, vdx_brick,vdy_brick,vdz_brick,virial_1,vg,vg2,
u_brick,v0_brick,v1_brick,v2_brick,v3_brick,v4_brick,v5_brick); u_brick,v0_brick,v1_brick,v2_brick,v3_brick,v4_brick,v5_brick);
gc->forward_comm_kspace(this,3,sizeof(FFT_SCALAR),FORWARD_IK, gc->forward_comm(GridComm::KSPACE,this,3,sizeof(FFT_SCALAR),FORWARD_IK,
gc_buf1,gc_buf2,MPI_FFT_SCALAR); gc_buf1,gc_buf2,MPI_FFT_SCALAR);
fieldforce_c_ik(); fieldforce_c_ik();
if (evflag_atom) if (evflag_atom)
gc->forward_comm_kspace(this,7,sizeof(FFT_SCALAR),FORWARD_IK_PERATOM, gc->forward_comm(GridComm::KSPACE,this,7,sizeof(FFT_SCALAR),
gc_buf1,gc_buf2,MPI_FFT_SCALAR); FORWARD_IK_PERATOM,gc_buf1,gc_buf2,MPI_FFT_SCALAR);
} }
if (evflag_atom) fieldforce_c_peratom(); if (evflag_atom) fieldforce_c_peratom();
@ -210,8 +210,8 @@ void PPPMDispDielectric::compute(int eflag, int vflag)
make_rho_g(); make_rho_g();
gc6->reverse_comm_kspace(this,1,sizeof(FFT_SCALAR),REVERSE_RHO_GEOM, gc6->reverse_comm(GridComm::KSPACE,this,1,sizeof(FFT_SCALAR),
gc6_buf1,gc6_buf2,MPI_FFT_SCALAR); REVERSE_RHO_GEOM,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, 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); density_brick_g,density_fft_g,work1_6,remap_6);
@ -226,13 +226,14 @@ void PPPMDispDielectric::compute(int eflag, int vflag)
u_brick_g,v0_brick_g,v1_brick_g,v2_brick_g, u_brick_g,v0_brick_g,v1_brick_g,v2_brick_g,
v3_brick_g,v4_brick_g,v5_brick_g); v3_brick_g,v4_brick_g,v5_brick_g);
gc6->forward_comm_kspace(this,1,sizeof(FFT_SCALAR),FORWARD_AD_GEOM, gc6->forward_comm(GridComm::KSPACE,this,1,sizeof(FFT_SCALAR),
gc6_buf1,gc6_buf2,MPI_FFT_SCALAR); FORWARD_AD_GEOM,gc6_buf1,gc6_buf2,MPI_FFT_SCALAR);
fieldforce_g_ad(); fieldforce_g_ad();
if (vflag_atom) if (vflag_atom)
gc6->forward_comm_kspace(this,6,sizeof(FFT_SCALAR),FORWARD_AD_PERATOM_GEOM, gc6->forward_comm(GridComm::KSPACE,this,6,sizeof(FFT_SCALAR),
FORWARD_AD_PERATOM_GEOM,
gc6_buf1,gc6_buf2,MPI_FFT_SCALAR); gc6_buf1,gc6_buf2,MPI_FFT_SCALAR);
} else { } else {
@ -246,13 +247,14 @@ void PPPMDispDielectric::compute(int eflag, int vflag)
u_brick_g,v0_brick_g,v1_brick_g,v2_brick_g, u_brick_g,v0_brick_g,v1_brick_g,v2_brick_g,
v3_brick_g,v4_brick_g,v5_brick_g); v3_brick_g,v4_brick_g,v5_brick_g);
gc6->forward_comm_kspace(this,3,sizeof(FFT_SCALAR),FORWARD_IK_GEOM, gc6->forward_comm(GridComm::KSPACE,this,3,sizeof(FFT_SCALAR),
gc6_buf1,gc6_buf2,MPI_FFT_SCALAR); FORWARD_IK_GEOM,gc6_buf1,gc6_buf2,MPI_FFT_SCALAR);
fieldforce_g_ik(); fieldforce_g_ik();
if (evflag_atom) if (evflag_atom)
gc6->forward_comm_kspace(this,7,sizeof(FFT_SCALAR),FORWARD_IK_PERATOM_GEOM, gc6->forward_comm(GridComm::KSPACE,this,7,sizeof(FFT_SCALAR),
FORWARD_IK_PERATOM_GEOM,
gc6_buf1,gc6_buf2,MPI_FFT_SCALAR); gc6_buf1,gc6_buf2,MPI_FFT_SCALAR);
} }
@ -270,8 +272,8 @@ void PPPMDispDielectric::compute(int eflag, int vflag)
make_rho_a(); make_rho_a();
gc6->reverse_comm_kspace(this,7,sizeof(FFT_SCALAR),REVERSE_RHO_ARITH, gc6->reverse_comm(GridComm::KSPACE,this,7,sizeof(FFT_SCALAR),
gc6_buf1,gc6_buf2,MPI_FFT_SCALAR); REVERSE_RHO_ARITH,gc6_buf1,gc6_buf2,MPI_FFT_SCALAR);
brick2fft_a(); brick2fft_a();
@ -300,13 +302,14 @@ void PPPMDispDielectric::compute(int eflag, int vflag)
u_brick_a4,v0_brick_a4,v1_brick_a4,v2_brick_a4, u_brick_a4,v0_brick_a4,v1_brick_a4,v2_brick_a4,
v3_brick_a4,v4_brick_a4,v5_brick_a4); v3_brick_a4,v4_brick_a4,v5_brick_a4);
gc6->forward_comm_kspace(this,7,sizeof(FFT_SCALAR),FORWARD_AD_ARITH, gc6->forward_comm(GridComm::KSPACE,this,7,sizeof(FFT_SCALAR),
gc6_buf1,gc6_buf2,MPI_FFT_SCALAR); FORWARD_AD_ARITH,gc6_buf1,gc6_buf2,MPI_FFT_SCALAR);
fieldforce_a_ad(); fieldforce_a_ad();
if (evflag_atom) if (evflag_atom)
gc6->forward_comm_kspace(this,42,sizeof(FFT_SCALAR),FORWARD_AD_PERATOM_ARITH, gc6->forward_comm(GridComm::KSPACE,this,42,sizeof(FFT_SCALAR),
FORWARD_AD_PERATOM_ARITH,
gc6_buf1,gc6_buf2,MPI_FFT_SCALAR); gc6_buf1,gc6_buf2,MPI_FFT_SCALAR);
} else { } else {
@ -341,13 +344,14 @@ void PPPMDispDielectric::compute(int eflag, int vflag)
u_brick_a4,v0_brick_a4,v1_brick_a4,v2_brick_a4, u_brick_a4,v0_brick_a4,v1_brick_a4,v2_brick_a4,
v3_brick_a4,v4_brick_a4,v5_brick_a4); v3_brick_a4,v4_brick_a4,v5_brick_a4);
gc6->forward_comm_kspace(this,21,sizeof(FFT_SCALAR),FORWARD_IK_ARITH, gc6->forward_comm(GridComm::KSPACE,this,21,sizeof(FFT_SCALAR),
gc6_buf1,gc6_buf2,MPI_FFT_SCALAR); FORWARD_IK_ARITH,gc6_buf1,gc6_buf2,MPI_FFT_SCALAR);
fieldforce_a_ik(); fieldforce_a_ik();
if (evflag_atom) if (evflag_atom)
gc6->forward_comm_kspace(this,49,sizeof(FFT_SCALAR),FORWARD_IK_PERATOM_ARITH, gc6->forward_comm(GridComm::KSPACE,this,49,sizeof(FFT_SCALAR),
FORWARD_IK_PERATOM_ARITH,
gc6_buf1,gc6_buf2,MPI_FFT_SCALAR); gc6_buf1,gc6_buf2,MPI_FFT_SCALAR);
} }
@ -365,8 +369,8 @@ void PPPMDispDielectric::compute(int eflag, int vflag)
make_rho_none(); make_rho_none();
gc6->reverse_comm_kspace(this,nsplit_alloc,sizeof(FFT_SCALAR),REVERSE_RHO_NONE, gc6->reverse_comm(GridComm::KSPACE,this,nsplit_alloc,sizeof(FFT_SCALAR),
gc6_buf1,gc6_buf2,MPI_FFT_SCALAR); REVERSE_RHO_NONE,gc6_buf1,gc6_buf2,MPI_FFT_SCALAR);
brick2fft_none(); brick2fft_none();
@ -380,14 +384,13 @@ void PPPMDispDielectric::compute(int eflag, int vflag)
n += 2; n += 2;
} }
gc6->forward_comm_kspace(this,1*nsplit_alloc,sizeof(FFT_SCALAR), gc6->forward_comm(GridComm::KSPACE,this,1*nsplit_alloc,sizeof(FFT_SCALAR),
FORWARD_AD_NONE, FORWARD_AD_NONE,gc6_buf1,gc6_buf2,MPI_FFT_SCALAR);
gc6_buf1,gc6_buf2,MPI_FFT_SCALAR);
fieldforce_none_ad(); fieldforce_none_ad();
if (vflag_atom) if (vflag_atom)
gc6->forward_comm_kspace(this,6*nsplit_alloc,sizeof(FFT_SCALAR), gc6->forward_comm(GridComm::KSPACE,this,6*nsplit_alloc,sizeof(FFT_SCALAR),
FORWARD_AD_PERATOM_NONE, FORWARD_AD_PERATOM_NONE,
gc6_buf1,gc6_buf2,MPI_FFT_SCALAR); gc6_buf1,gc6_buf2,MPI_FFT_SCALAR);
@ -402,14 +405,13 @@ void PPPMDispDielectric::compute(int eflag, int vflag)
n += 2; n += 2;
} }
gc6->forward_comm_kspace(this,3*nsplit_alloc,sizeof(FFT_SCALAR), gc6->forward_comm(GridComm::KSPACE,this,3*nsplit_alloc,sizeof(FFT_SCALAR),
FORWARD_IK_NONE, FORWARD_IK_NONE,gc6_buf1,gc6_buf2,MPI_FFT_SCALAR);
gc6_buf1,gc6_buf2,MPI_FFT_SCALAR);
fieldforce_none_ik(); fieldforce_none_ik();
if (evflag_atom) if (evflag_atom)
gc6->forward_comm_kspace(this,7*nsplit_alloc,sizeof(FFT_SCALAR), gc6->forward_comm(GridComm::KSPACE,this,7*nsplit_alloc,sizeof(FFT_SCALAR),
FORWARD_IK_PERATOM_NONE, FORWARD_IK_PERATOM_NONE,
gc6_buf1,gc6_buf2,MPI_FFT_SCALAR); gc6_buf1,gc6_buf2,MPI_FFT_SCALAR);
} }