From 1737a2cd4b6674dab3aff37536a30d27166c0743 Mon Sep 17 00:00:00 2001 From: Jinzhe Zeng Date: Sat, 11 Sep 2021 01:47:09 -0400 Subject: [PATCH 1/2] support lammps 20210831 --- source/lmp/pppm_dplr.cpp | 25 +++++++++++++++++++++++++ 1 file changed, 25 insertions(+) diff --git a/source/lmp/pppm_dplr.cpp b/source/lmp/pppm_dplr.cpp index 0fda38e4f3..50a77669c0 100644 --- a/source/lmp/pppm_dplr.cpp +++ b/source/lmp/pppm_dplr.cpp @@ -109,8 +109,13 @@ 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 + gc->forward_comm(GridComm::KSPACE,this,1,sizeof(FFT_SCALAR),REVERSE_RHO, + gc_buf1,gc_buf2,MPI_FFT_SCALAR); +#else gc->reverse_comm_kspace(this,1,sizeof(FFT_SCALAR),REVERSE_RHO, gc_buf1,gc_buf2,MPI_FFT_SCALAR); +#endif brick2fft(); // compute potential gradient on my FFT grid and @@ -124,21 +129,41 @@ void PPPMDPLR::compute(int eflag, int vflag) // to fill ghost cells surrounding their 3d bricks if (differentiation_flag == 1) +#if LAMMPS_VERSION_NUMBER>=20210831 + 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 + gc->forward_comm(GridComm::KSPACE,this,1,sizeof(FFT_SCALAR),FORWARD_IK, + 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); +#endif // extra per-atom energy/virial communication if (evflag_atom) { if (differentiation_flag == 1 && vflag_atom) +#if LAMMPS_VERSION_NUMBER>=20210831 + 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 + gc->forward_comm(GridComm::KSPACE,this,7,sizeof(FFT_SCALAR),FORWARD_IK_PERATOM, + gc_buf1,gc_buf2,MPI_FFT_SCALAR); +#else gc->forward_comm_kspace(this,7,sizeof(FFT_SCALAR),FORWARD_IK_PERATOM, gc_buf1,gc_buf2,MPI_FFT_SCALAR); +#endif } // calculate the force on my particles From 8d818898d5a0d511d19846a3283e86e86822dc09 Mon Sep 17 00:00:00 2001 From: Jinzhe Zeng Date: Sat, 11 Sep 2021 14:56:29 -0400 Subject: [PATCH 2/2] fix typo Co-authored-by: Han Wang --- source/lmp/pppm_dplr.cpp | 2 +- 1 file changed, 1 insertion(+), 1 deletion(-) diff --git a/source/lmp/pppm_dplr.cpp b/source/lmp/pppm_dplr.cpp index 50a77669c0..dc3782e058 100644 --- a/source/lmp/pppm_dplr.cpp +++ b/source/lmp/pppm_dplr.cpp @@ -110,7 +110,7 @@ void PPPMDPLR::compute(int eflag, int vflag) // remap from 3d decomposition to FFT decomposition #if LAMMPS_VERSION_NUMBER>=20210831 - gc->forward_comm(GridComm::KSPACE,this,1,sizeof(FFT_SCALAR),REVERSE_RHO, + gc->reverse_comm(GridComm::KSPACE,this,1,sizeof(FFT_SCALAR),REVERSE_RHO, gc_buf1,gc_buf2,MPI_FFT_SCALAR); #else gc->reverse_comm_kspace(this,1,sizeof(FFT_SCALAR),REVERSE_RHO,