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more bookkeeping changes

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This commit is contained in:
Steve Plimpton
2022-11-30 10:56:54 -07:00
parent d32da83eb6
commit cc18528ea1
20 changed files with 277 additions and 285 deletions
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14
src/INTEL/pppm_intel.cpp
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@ -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);
}
}