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adjust INTEL pppm files for new GridComm interface

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This commit is contained in:
Steve Plimpton
2021-08-27 11:01:27 -06:00
parent 0879484827
commit 66da0ebada
2 changed files with 54 additions and 51 deletions
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83
src/INTEL/pppm_disp_intel.cpp
View File

@ -293,8 +293,8 @@ void PPPMDispIntel::compute(int eflag, int vflag)
make_rho_c<float,float>(fix->get_single_buffers());
}
gc->reverse_comm_kspace(this,1,sizeof(FFT_SCALAR),REVERSE_RHO,
gc_buf1,gc_buf2,MPI_FFT_SCALAR);
gc->reverse_comm(GridComm::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,
density_brick, density_fft, work1,remap);
@ -307,8 +307,8 @@ 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_kspace(this,1,sizeof(FFT_SCALAR),FORWARD_AD,
gc_buf1,gc_buf2,MPI_FFT_SCALAR);
gc->forward_comm(GridComm::KSPACE,this,1,sizeof(FFT_SCALAR),FORWARD_AD,
gc_buf1,gc_buf2,MPI_FFT_SCALAR);
if (fix->precision() == FixIntel::PREC_MODE_MIXED) {
fieldforce_c_ad<float,double>(fix->get_mixed_buffers());
@ -319,8 +319,8 @@ void PPPMDispIntel::compute(int eflag, int vflag)
}
if (vflag_atom)
gc->forward_comm_kspace(this,6,sizeof(FFT_SCALAR),FORWARD_AD_PERATOM,
gc_buf1,gc_buf2,MPI_FFT_SCALAR);
gc->forward_comm(GridComm::KSPACE,this,6,sizeof(FFT_SCALAR),
FORWARD_AD_PERATOM,gc_buf1,gc_buf2,MPI_FFT_SCALAR);
} else {
poisson_ik(work1, work2, density_fft, fft1, fft2,
@ -332,8 +332,8 @@ void PPPMDispIntel::compute(int eflag, int vflag)
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_buf1,gc_buf2,MPI_FFT_SCALAR);
gc->forward_comm(GridComm::KSPACE,this,3,sizeof(FFT_SCALAR),FORWARD_IK,
gc_buf1,gc_buf2,MPI_FFT_SCALAR);
if (fix->precision() == FixIntel::PREC_MODE_MIXED) {
fieldforce_c_ik<float,double>(fix->get_mixed_buffers());
@ -344,8 +344,8 @@ void PPPMDispIntel::compute(int eflag, int vflag)
}
if (evflag_atom)
gc->forward_comm_kspace(this,7,sizeof(FFT_SCALAR),FORWARD_IK_PERATOM,
gc_buf1,gc_buf2,MPI_FFT_SCALAR);
gc->forward_comm(GridComm::KSPACE,this,7,sizeof(FFT_SCALAR),
FORWARD_IK_PERATOM,gc_buf1,gc_buf2,MPI_FFT_SCALAR);
}
if (evflag_atom) fieldforce_c_peratom();
}
@ -377,8 +377,8 @@ void PPPMDispIntel::compute(int eflag, int vflag)
make_rho_g<float,float>(fix->get_single_buffers());
}
gc6->reverse_comm_kspace(this,1,sizeof(FFT_SCALAR),REVERSE_RHO_G,
gc6_buf1,gc6_buf2,MPI_FFT_SCALAR);
gc6->reverse_comm(GridComm::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,
density_brick_g, density_fft_g, work1_6,remap_6);
@ -392,8 +392,8 @@ 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_kspace(this,1,sizeof(FFT_SCALAR),FORWARD_AD_G,
gc6_buf1,gc6_buf2,MPI_FFT_SCALAR);
gc6->forward_comm(GridComm::KSPACE,this,1,sizeof(FFT_SCALAR),FORWARD_AD_G,
gc6_buf1,gc6_buf2,MPI_FFT_SCALAR);
if (fix->precision() == FixIntel::PREC_MODE_MIXED) {
fieldforce_g_ad<float,double>(fix->get_mixed_buffers());
@ -404,8 +404,8 @@ void PPPMDispIntel::compute(int eflag, int vflag)
}
if (vflag_atom)
gc6->forward_comm_kspace(this,7,sizeof(FFT_SCALAR),FORWARD_AD_PERATOM_G,
gc6_buf1,gc6_buf2,MPI_FFT_SCALAR);
gc6->forward_comm(GridComm::KSPACE,this,7,sizeof(FFT_SCALAR),
FORWARD_AD_PERATOM_G,gc6_buf1,gc6_buf2,MPI_FFT_SCALAR);
} else {
poisson_ik(work1_6, work2_6, density_fft_g, fft1_6, fft2_6,
@ -417,8 +417,8 @@ 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_kspace(this,3,sizeof(FFT_SCALAR),FORWARD_IK_G,
gc6_buf1,gc6_buf2,MPI_FFT_SCALAR);
gc6->forward_comm(GridComm::KSPACE,this,3,sizeof(FFT_SCALAR),FORWARD_IK_G,
gc6_buf1,gc6_buf2,MPI_FFT_SCALAR);
if (fix->precision() == FixIntel::PREC_MODE_MIXED) {
fieldforce_g_ik<float,double>(fix->get_mixed_buffers());
@ -429,8 +429,8 @@ void PPPMDispIntel::compute(int eflag, int vflag)
}
if (evflag_atom)
gc6->forward_comm_kspace(this,6,sizeof(FFT_SCALAR),FORWARD_IK_PERATOM_G,
gc6_buf1,gc6_buf2,MPI_FFT_SCALAR);
gc6->forward_comm(GridComm::KSPACE,this,6,sizeof(FFT_SCALAR),
FORWARD_IK_PERATOM_G,gc6_buf1,gc6_buf2,MPI_FFT_SCALAR);
}
if (evflag_atom) fieldforce_g_peratom();
@ -462,8 +462,8 @@ void PPPMDispIntel::compute(int eflag, int vflag)
make_rho_a<float,float>(fix->get_single_buffers());
}
gc->reverse_comm_kspace(this,7,sizeof(FFT_SCALAR),REVERSE_RHO_A,
gc_buf1,gc_buf2,MPI_FFT_SCALAR);
gc->reverse_comm(GridComm::KSPACE,this,7,sizeof(FFT_SCALAR),REVERSE_RHO_A,
gc_buf1,gc_buf2,MPI_FFT_SCALAR);
brick2fft_a();
@ -488,8 +488,8 @@ 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_kspace(this,7,sizeof(FFT_SCALAR),FORWARD_AD_A,
gc6_buf1,gc6_buf2,MPI_FFT_SCALAR);
gc6->forward_comm(GridComm::KSPACE,this,7,sizeof(FFT_SCALAR),FORWARD_AD_A,
gc6_buf1,gc6_buf2,MPI_FFT_SCALAR);
if (fix->precision() == FixIntel::PREC_MODE_MIXED) {
fieldforce_a_ad<float,double>(fix->get_mixed_buffers());
@ -500,8 +500,8 @@ void PPPMDispIntel::compute(int eflag, int vflag)
}
if (evflag_atom)
gc6->forward_comm_kspace(this,42,sizeof(FFT_SCALAR),FORWARD_AD_PERATOM_A,
gc6_buf1,gc6_buf2,MPI_FFT_SCALAR);
gc6->forward_comm(GridComm::KSPACE,this,42,sizeof(FFT_SCALAR),
FORWARD_AD_PERATOM_A,gc6_buf1,gc6_buf2,MPI_FFT_SCALAR);
} else {
poisson_ik(work1_6, work2_6, density_fft_a3, fft1_6, fft2_6,
@ -531,8 +531,8 @@ 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_kspace(this,18,sizeof(FFT_SCALAR),FORWARD_IK_A,
gc6_buf1,gc6_buf2,MPI_FFT_SCALAR);
gc6->forward_comm(GridComm::KSPACE,this,18,sizeof(FFT_SCALAR),FORWARD_IK_A,
gc6_buf1,gc6_buf2,MPI_FFT_SCALAR);
if (fix->precision() == FixIntel::PREC_MODE_MIXED) {
fieldforce_a_ik<float,double>(fix->get_mixed_buffers());
@ -543,8 +543,8 @@ void PPPMDispIntel::compute(int eflag, int vflag)
}
if (evflag_atom)
gc6->forward_comm_kspace(this,49,sizeof(FFT_SCALAR),FORWARD_IK_PERATOM_A,
gc6_buf1,gc6_buf2,MPI_FFT_SCALAR);
gc6->forward_comm(GridComm::KSPACE,this,49,sizeof(FFT_SCALAR),
FORWARD_IK_PERATOM_A,gc6_buf1,gc6_buf2,MPI_FFT_SCALAR);
}
if (evflag_atom) fieldforce_a_peratom();
@ -577,8 +577,8 @@ void PPPMDispIntel::compute(int eflag, int vflag)
make_rho_none<float,float>(fix->get_single_buffers());
}
gc->reverse_comm_kspace(this,1,sizeof(FFT_SCALAR),REVERSE_RHO_NONE,
gc_buf1,gc_buf2,MPI_FFT_SCALAR);
gc->reverse_comm(GridComm::KSPACE,this,1,sizeof(FFT_SCALAR),REVERSE_RHO_NONE,
gc_buf1,gc_buf2,MPI_FFT_SCALAR);
brick2fft_none();
@ -593,8 +593,8 @@ void PPPMDispIntel::compute(int eflag, int vflag)
n += 2;
}
gc6->forward_comm_kspace(this,1,sizeof(FFT_SCALAR),FORWARD_AD_NONE,
gc6_buf1,gc6_buf2,MPI_FFT_SCALAR);
gc6->forward_comm(GridComm::KSPACE,this,1,sizeof(FFT_SCALAR),
FORWARD_AD_NONE,gc6_buf1,gc6_buf2,MPI_FFT_SCALAR);
if (fix->precision() == FixIntel::PREC_MODE_MIXED) {
fieldforce_none_ad<float,double>(fix->get_mixed_buffers());
@ -605,8 +605,9 @@ void PPPMDispIntel::compute(int eflag, int vflag)
}
if (vflag_atom)
gc6->forward_comm_kspace(this,6,sizeof(FFT_SCALAR),FORWARD_AD_PERATOM_NONE,
gc6_buf1,gc6_buf2,MPI_FFT_SCALAR);
gc6->forward_comm(GridComm::KSPACE,this,6,sizeof(FFT_SCALAR),
FORWARD_AD_PERATOM_NONE,
gc6_buf1,gc6_buf2,MPI_FFT_SCALAR);
} else {
int n = 0;
@ -622,8 +623,9 @@ void PPPMDispIntel::compute(int eflag, int vflag)
n += 2;
}
gc6->forward_comm_kspace(this,3,sizeof(FFT_SCALAR),FORWARD_IK_NONE,
gc6_buf1,gc6_buf2,MPI_FFT_SCALAR);
gc6->forward_comm(GridComm::KSPACE,this,3,sizeof(FFT_SCALAR),
FORWARD_IK_NONE,
gc6_buf1,gc6_buf2,MPI_FFT_SCALAR);
if (fix->precision() == FixIntel::PREC_MODE_MIXED) {
fieldforce_none_ik<float,double>(fix->get_mixed_buffers());
@ -634,8 +636,9 @@ void PPPMDispIntel::compute(int eflag, int vflag)
}
if (evflag_atom)
gc6->forward_comm_kspace(this,7,sizeof(FFT_SCALAR),FORWARD_IK_PERATOM_NONE,
gc6_buf1,gc6_buf2,MPI_FFT_SCALAR);
gc6->forward_comm(GridComm::KSPACE,this,7,sizeof(FFT_SCALAR),
FORWARD_IK_PERATOM_NONE,
gc6_buf1,gc6_buf2,MPI_FFT_SCALAR);
}
if (evflag_atom) fieldforce_none_peratom();

22
src/INTEL/pppm_intel.cpp
View File

@ -230,8 +230,8 @@ 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_kspace(this,1,sizeof(FFT_SCALAR),REVERSE_RHO,
gc_buf1,gc_buf2,MPI_FFT_SCALAR);
gc->reverse_comm(GridComm::KSPACE,this,1,sizeof(FFT_SCALAR),REVERSE_RHO,
gc_buf1,gc_buf2,MPI_FFT_SCALAR);
brick2fft();
// compute potential gradient on my FFT grid and
@ -246,21 +246,21 @@ void PPPMIntel::compute_first(int eflag, int vflag)
// to fill ghost cells surrounding their 3d bricks
if (differentiation_flag == 1)
gc->forward_comm_kspace(this,1,sizeof(FFT_SCALAR),FORWARD_AD,
gc_buf1,gc_buf2,MPI_FFT_SCALAR);
gc->forward_comm(GridComm::KSPACE,this,1,sizeof(FFT_SCALAR),FORWARD_AD,
gc_buf1,gc_buf2,MPI_FFT_SCALAR);
else
gc->forward_comm_kspace(this,3,sizeof(FFT_SCALAR),FORWARD_IK,
gc_buf1,gc_buf2,MPI_FFT_SCALAR);
gc->forward_comm(GridComm::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_kspace(this,6,sizeof(FFT_SCALAR),FORWARD_AD_PERATOM,
gc_buf1,gc_buf2,MPI_FFT_SCALAR);
gc->forward_comm(GridComm::KSPACE,this,6,sizeof(FFT_SCALAR),
FORWARD_AD_PERATOM,gc_buf1,gc_buf2,MPI_FFT_SCALAR);
else if (differentiation_flag == 0)
gc->forward_comm_kspace(this,7,sizeof(FFT_SCALAR),FORWARD_IK_PERATOM,
gc_buf1,gc_buf2,MPI_FFT_SCALAR);
gc->forward_comm(GridComm::KSPACE,this,7,sizeof(FFT_SCALAR),
FORWARD_IK_PERATOM,gc_buf1,gc_buf2,MPI_FFT_SCALAR);
}
}