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Change gridcomm into grid3d in pppm_dplr.cpp to support LAMMPS after 20221222 #2300

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Merged
wanghan-iapcm merged 16 commits into from
Feb 6, 2023
Merged

Change gridcomm into grid3d in pppm_dplr.cpp to support LAMMPS after 20221222 #2300

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83242e7
explicitly set neighbor request to full in compute deeptensor/atom to…
Yi-FanLi Dec 24, 2021
181d967
Merge branch 'deepmodeling:devel' into devel
Yi-FanLi Jan 2, 2022
763dccc
Merge branch 'deepmodeling:devel' into devel
Yi-FanLi Mar 21, 2022
508be0b
Merge branch 'deepmodeling:devel' into devel
Yi-FanLi Apr 13, 2022
19c72f1
Corrected the pppm_dplr forward communication for ik differentiation …
Yi-FanLi Apr 14, 2022
4c94352
Merge branch 'deepmodeling:devel' into devel
Yi-FanLi Apr 14, 2022
9e0a8db
modify plugin so that it could find lammps in Yi-FanLi repo
Yi-FanLi May 8, 2022
ebca302
Merge branch 'deepmodeling:devel' into devel
Yi-FanLi Nov 17, 2022
f033fbf
Corrected convert 0.12 to 1.0
Yi-FanLi Nov 19, 2022
81e1ee9
Merge branch 'devel' of github.com:Yi-FanLi/deepmd-kit into devel
Yi-FanLi Nov 19, 2022
1b431ab
Merge branch 'deepmodeling:devel' into devel
Yi-FanLi Nov 19, 2022
518be7f
Merge branch 'devel' of https://github.com/deepmodeling/deepmd-kit in…
Yi-FanLi Jan 25, 2023
ded9aed
Fix merge conflict from upstream devel
Yi-FanLi Feb 4, 2023
8f98b54
change gridcomm to grid3d to support LAMMPS after commit 72b0a2d
Yi-FanLi Feb 4, 2023
364ca5c
make deep_pot.py consistent with deepmodeling devel branch
Yi-FanLi Feb 4, 2023
a879a18
[pre-commit.ci] auto fixes from pre-commit.com hooks
pre-commit-ci[bot] Feb 4, 2023
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29 changes: 24 additions & 5 deletions source/lmp/pppm_dplr.cpp
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Original file line number Diff line number Diff line change
Expand Up @@ -6,7 +6,11 @@
#include "domain.h"
#include "error.h"
#include "force.h"
#if LAMMPS_VERSION_NUMBER >= 20221222
#include "grid3d.h"
#else
#include "gridcomm.h"
#endif
#include "math_const.h"
#include "memory.h"
#include "pppm.h"
Expand Down Expand Up @@ -109,7 +113,10 @@ void PPPMDPLR::compute(int eflag, int vflag) {
// to fully sum contribution in their 3d bricks
// remap from 3d decomposition to FFT decomposition

#if LAMMPS_VERSION_NUMBER >= 20210831
#if LAMMPS_VERSION_NUMBER >= 20221222
gc->reverse_comm(Grid3d::KSPACE, this, REVERSE_RHO, 1, sizeof(FFT_SCALAR),
gc_buf1, gc_buf2, MPI_FFT_SCALAR);
#elif LAMMPS_VERSION_NUMBER >= 20210831 && LAMMPS_VERSION_NUMBER < 20221222
gc->reverse_comm(GridComm::KSPACE, this, 1, sizeof(FFT_SCALAR), REVERSE_RHO,
gc_buf1, gc_buf2, MPI_FFT_SCALAR);
#else
Expand All @@ -129,15 +136,21 @@ void PPPMDPLR::compute(int eflag, int vflag) {
// to fill ghost cells surrounding their 3d bricks

if (differentiation_flag == 1)
#if LAMMPS_VERSION_NUMBER >= 20210831
#if LAMMPS_VERSION_NUMBER >= 20221222
gc->reverse_comm(Grid3d::KSPACE, this, REVERSE_RHO, 1, sizeof(FFT_SCALAR),
gc_buf1, gc_buf2, MPI_FFT_SCALAR);
#elif LAMMPS_VERSION_NUMBER >= 20210831 && LAMMPS_VERSION_NUMBER < 20221222
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, 1, sizeof(FFT_SCALAR), FORWARD_AD, gc_buf1,
gc_buf2, MPI_FFT_SCALAR);
#endif
else
#if LAMMPS_VERSION_NUMBER >= 20210831
#if LAMMPS_VERSION_NUMBER >= 20221222
gc->forward_comm(Grid3d::KSPACE, this, FORWARD_IK, 3, sizeof(FFT_SCALAR),
gc_buf1, gc_buf2, MPI_FFT_SCALAR);
#elif LAMMPS_VERSION_NUMBER >= 20210831 && LAMMPS_VERSION_NUMBER < 20221222
gc->forward_comm(GridComm::KSPACE, this, 3, sizeof(FFT_SCALAR), FORWARD_IK,
gc_buf1, gc_buf2, MPI_FFT_SCALAR);
#else
Expand All @@ -149,15 +162,21 @@ void PPPMDPLR::compute(int eflag, int vflag) {

if (evflag_atom) {
if (differentiation_flag == 1 && vflag_atom)
#if LAMMPS_VERSION_NUMBER >= 20210831
#if LAMMPS_VERSION_NUMBER >= 20221222
gc->forward_comm(Grid3d::KSPACE, this, FORWARD_AD_PERATOM, 6,
sizeof(FFT_SCALAR), gc_buf1, gc_buf2, MPI_FFT_SCALAR);
#elif LAMMPS_VERSION_NUMBER >= 20210831 && LAMMPS_VERSION_NUMBER < 20221222
gc->forward_comm(GridComm::KSPACE, this, 6, sizeof(FFT_SCALAR),
FORWARD_AD_PERATOM, gc_buf1, gc_buf2, MPI_FFT_SCALAR);
#else
gc->forward_comm_kspace(this, 6, sizeof(FFT_SCALAR), FORWARD_AD_PERATOM,
gc_buf1, gc_buf2, MPI_FFT_SCALAR);
#endif
else if (differentiation_flag == 0)
#if LAMMPS_VERSION_NUMBER >= 20210831
#if LAMMPS_VERSION_NUMBER >= 20221222
gc->forward_comm(Grid3d::KSPACE, this, FORWARD_IK_PERATOM, 7,
sizeof(FFT_SCALAR), gc_buf1, gc_buf2, MPI_FFT_SCALAR);
#elif LAMMPS_VERSION_NUMBER >= 20210831 && LAMMPS_VERSION_NUMBER < 20221222
gc->forward_comm(GridComm::KSPACE, this, 7, sizeof(FFT_SCALAR),
FORWARD_IK_PERATOM, gc_buf1, gc_buf2, MPI_FFT_SCALAR);
#else
Expand Down