diff --git a/source/lmp/pppm_dplr.cpp b/source/lmp/pppm_dplr.cpp index 0abf8fef7a..892688b340 100644 --- a/source/lmp/pppm_dplr.cpp +++ b/source/lmp/pppm_dplr.cpp @@ -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" @@ -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 @@ -129,7 +136,10 @@ 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 @@ -137,7 +147,10 @@ void PPPMDPLR::compute(int eflag, int vflag) { 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 @@ -149,7 +162,10 @@ 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 @@ -157,7 +173,10 @@ void PPPMDPLR::compute(int eflag, int vflag) { 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