From b4785cd03877b05ef147b0b4679299181f8c4d3a Mon Sep 17 00:00:00 2001
From: stamoor <stamoor@f3b2605a-c512-4ea7-a41b-209d697bcdaa>
Date: Thu, 1 Sep 2016 20:53:40 +0000
Subject: [PATCH] Adding Kokkos version of PPPM
git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@15535 f3b2605a-c512-4ea7-a41b-209d697bcdaa
---
src/KOKKOS/Install.sh | 6 +
src/KOKKOS/gridcomm_kokkos.cpp | 614 ++++
src/KOKKOS/gridcomm_kokkos.h | 96 +
src/KOKKOS/kokkos_type.h | 70 +
src/KOKKOS/math_special_kokkos.cpp | 534 +++
src/KOKKOS/math_special_kokkos.h | 100 +
.../pair_lj_charmm_coul_long_kokkos.cpp | 23 +
src/KOKKOS/pair_lj_cut_coul_long_kokkos.cpp | 28 +
src/KOKKOS/pppm_kokkos.cpp | 3193 +++++++++++++++++
src/KOKKOS/pppm_kokkos.h | 552 +++
src/KSPACE/pppm.cpp | 2 +
src/kspace.cpp | 3 +
src/kspace.h | 7 +
13 files changed, 5228 insertions(+)
create mode 100644 src/KOKKOS/gridcomm_kokkos.cpp
create mode 100644 src/KOKKOS/gridcomm_kokkos.h
create mode 100644 src/KOKKOS/math_special_kokkos.cpp
create mode 100644 src/KOKKOS/math_special_kokkos.h
create mode 100644 src/KOKKOS/pppm_kokkos.cpp
create mode 100644 src/KOKKOS/pppm_kokkos.h
diff --git a/src/KOKKOS/Install.sh b/src/KOKKOS/Install.sh
index c269de41d3..c45be8c973 100644
--- a/src/KOKKOS/Install.sh
+++ b/src/KOKKOS/Install.sh
@@ -87,6 +87,8 @@ action fix_setforce_kokkos.cpp
action fix_setforce_kokkos.h
action fix_wall_reflect_kokkos.cpp
action fix_wall_reflect_kokkos.h
+action gridcomm_kokkos.cpp gridcomm.cpp
+action gridcomm_kokkos.h gridcomm.h
action improper_harmonic_kokkos.cpp improper_harmonic.cpp
action improper_harmonic_kokkos.h improper_harmonic.h
action kokkos.cpp
@@ -102,6 +104,8 @@ action neigh_list_kokkos.cpp
action neigh_list_kokkos.h
action neighbor_kokkos.cpp
action neighbor_kokkos.h
+action math_special_kokkos.cpp
+action math_special_kokkos.h
action pair_buck_coul_cut_kokkos.cpp
action pair_buck_coul_cut_kokkos.h
action pair_buck_coul_long_kokkos.cpp pair_buck_coul_long.cpp
@@ -167,6 +171,8 @@ action pair_tersoff_mod_kokkos.cpp pair_tersoff_mod.cpp
action pair_tersoff_mod_kokkos.h pair_tersoff_mod.h
action pair_tersoff_zbl_kokkos.cpp pair_tersoff_zbl.cpp
action pair_tersoff_zbl_kokkos.h pair_tersoff_zbl.h
+action pppm_kokkos.cpp pppm.cpp
+action pppm_kokkos.h pppm.h
action region_block_kokkos.cpp
action region_block_kokkos.h
action verlet_kokkos.cpp
diff --git a/src/KOKKOS/gridcomm_kokkos.cpp b/src/KOKKOS/gridcomm_kokkos.cpp
new file mode 100644
index 0000000000..6871ef67ae
--- /dev/null
+++ b/src/KOKKOS/gridcomm_kokkos.cpp
@@ -0,0 +1,614 @@
+/* ----------------------------------------------------------------------
+ LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
+ http://lammps.sandia.gov, Sandia National Laboratories
+ Steve Plimpton, sjplimp@sandia.gov
+
+ Copyright (2003) Sandia Corporation. Under the terms of Contract
+ DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
+ certain rights in this software. This software is distributed under
+ the GNU General Public License.
+
+ See the README file in the top-level LAMMPS directory.
+------------------------------------------------------------------------- */
+
+#include <mpi.h>
+#include "gridcomm_kokkos.h"
+#include "comm.h"
+#include "kspace.h"
+#include "memory.h"
+#include "error.h"
+
+using namespace LAMMPS_NS;
+
+#define SWAPDELTA 8
+
+/* ---------------------------------------------------------------------- */
+
+template<class DeviceType>
+GridCommKokkos<DeviceType>::GridCommKokkos(LAMMPS *lmp, MPI_Comm gcomm, int forward, int reverse,
+ int ixlo, int ixhi, int iylo, int iyhi, int izlo, int izhi,
+ int oxlo, int oxhi, int oylo, int oyhi, int ozlo, int ozhi,
+ int pxlo, int pxhi, int pylo, int pyhi, int pzlo, int pzhi)
+ : Pointers(lmp)
+{
+ gridcomm = gcomm;
+ MPI_Comm_rank(gridcomm,&me);
+
+ nforward = forward;
+ nreverse = reverse;
+
+ inxlo = ixlo;
+ inxhi = ixhi;
+ inylo = iylo;
+ inyhi = iyhi;
+ inzlo = izlo;
+ inzhi = izhi;
+
+ outxlo = oxlo;
+ outxhi = oxhi;
+ outylo = oylo;
+ outyhi = oyhi;
+ outzlo = ozlo;
+ outzhi = ozhi;
+
+ outxlo_max = oxlo;
+ outxhi_max = oxhi;
+ outylo_max = oylo;
+ outyhi_max = oyhi;
+ outzlo_max = ozlo;
+ outzhi_max = ozhi;
+
+ procxlo = pxlo;
+ procxhi = pxhi;
+ procylo = pylo;
+ procyhi = pyhi;
+ proczlo = pzlo;
+ proczhi = pzhi;
+
+ nswap = 0;
+ swap = NULL;
+ //buf1 = buf2 = NULL;
+}
+
+/* ---------------------------------------------------------------------- */
+
+template<class DeviceType>
+GridCommKokkos<DeviceType>::GridCommKokkos(LAMMPS *lmp, MPI_Comm gcomm, int forward, int reverse,
+ int ixlo, int ixhi, int iylo, int iyhi, int izlo, int izhi,
+ int oxlo, int oxhi, int oylo, int oyhi, int ozlo, int ozhi,
+ int oxlo_max, int oxhi_max, int oylo_max, int oyhi_max,
+ int ozlo_max, int ozhi_max,
+ int pxlo, int pxhi, int pylo, int pyhi, int pzlo, int pzhi)
+ : Pointers(lmp)
+{
+ gridcomm = gcomm;
+ MPI_Comm_rank(gridcomm,&me);
+
+ nforward = forward;
+ nreverse = reverse;
+
+ inxlo = ixlo;
+ inxhi = ixhi;
+ inylo = iylo;
+ inyhi = iyhi;
+ inzlo = izlo;
+ inzhi = izhi;
+
+ outxlo = oxlo;
+ outxhi = oxhi;
+ outylo = oylo;
+ outyhi = oyhi;
+ outzlo = ozlo;
+ outzhi = ozhi;
+
+ outxlo_max = oxlo_max;
+ outxhi_max = oxhi_max;
+ outylo_max = oylo_max;
+ outyhi_max = oyhi_max;
+ outzlo_max = ozlo_max;
+ outzhi_max = ozhi_max;
+
+ procxlo = pxlo;
+ procxhi = pxhi;
+ procylo = pylo;
+ procyhi = pyhi;
+ proczlo = pzlo;
+ proczhi = pzhi;
+
+ nswap = 0;
+ swap = NULL;
+ //buf1 = buf2 = NULL;
+}
+
+/* ---------------------------------------------------------------------- */
+
+template<class DeviceType>
+GridCommKokkos<DeviceType>::~GridCommKokkos()
+{
+ for (int i = 0; i < nswap; i++) {
+ //memory->destroy_kokkos(swap[i].k_packlist,swap[i].packlist);
+ //memory->destroy_kokkos(swap[i].k_unpacklist,swap[i].unpacklist);
+ }
+ memory->sfree(swap);
+
+ //memory->destroy(buf1);
+ //memory->destroy(buf2);
+}
+
+/* ----------------------------------------------------------------------
+ notify 6 neighbor procs how many ghost grid planes I need from them
+ ghostxlo = # of lower grid planes I own that are needed from me
+ by procxlo to become its upper ghost planes
+ ghostxhi = # of upper grid planes I own that are needed from me
+ by procxhi to become its lower ghost planes
+ if no neighbor proc, value is from self
+------------------------------------------------------------------------- */
+
+template<class DeviceType>
+void GridCommKokkos<DeviceType>::ghost_notify()
+{
+ int nplanes = inxlo - outxlo;
+ if (procxlo != me)
+ MPI_Sendrecv(&nplanes,1,MPI_INT,procxlo,0,
+ &ghostxhi,1,MPI_INT,procxhi,0,gridcomm,MPI_STATUS_IGNORE);
+ else ghostxhi = nplanes;
+
+ nplanes = outxhi - inxhi;
+ if (procxhi != me)
+ MPI_Sendrecv(&nplanes,1,MPI_INT,procxhi,0,
+ &ghostxlo,1,MPI_INT,procxlo,0,gridcomm,MPI_STATUS_IGNORE);
+ else ghostxlo = nplanes;
+
+ nplanes = inylo - outylo;
+ if (procylo != me)
+ MPI_Sendrecv(&nplanes,1,MPI_INT,procylo,0,
+ &ghostyhi,1,MPI_INT,procyhi,0,gridcomm,MPI_STATUS_IGNORE);
+ else ghostyhi = nplanes;
+
+ nplanes = outyhi - inyhi;
+ if (procyhi != me)
+ MPI_Sendrecv(&nplanes,1,MPI_INT,procyhi,0,
+ &ghostylo,1,MPI_INT,procylo,0,gridcomm,MPI_STATUS_IGNORE);
+ else ghostylo = nplanes;
+
+ nplanes = inzlo - outzlo;
+ if (proczlo != me)
+ MPI_Sendrecv(&nplanes,1,MPI_INT,proczlo,0,
+ &ghostzhi,1,MPI_INT,proczhi,0,gridcomm,MPI_STATUS_IGNORE);
+ else ghostzhi = nplanes;
+
+ nplanes = outzhi - inzhi;
+ if (proczhi != me)
+ MPI_Sendrecv(&nplanes,1,MPI_INT,proczhi,0,
+ &ghostzlo,1,MPI_INT,proczlo,0,gridcomm,MPI_STATUS_IGNORE);
+ else ghostzlo = nplanes;
+}
+
+/* ----------------------------------------------------------------------
+ check if all ghost grid comm needs overlap into non nearest-neighbor proc
+ if yes, return 1, else return 0
+------------------------------------------------------------------------- */
+
+template<class DeviceType>
+int GridCommKokkos<DeviceType>::ghost_overlap()
+{
+ int nearest = 0;
+ if (ghostxlo > inxhi-inxlo+1) nearest = 1;
+ if (ghostxhi > inxhi-inxlo+1) nearest = 1;
+ if (ghostylo > inyhi-inylo+1) nearest = 1;
+ if (ghostyhi > inyhi-inylo+1) nearest = 1;
+ if (ghostzlo > inzhi-inzlo+1) nearest = 1;
+ if (ghostzhi > inzhi-inzlo+1) nearest = 1;
+
+ int nearest_all;
+ MPI_Allreduce(&nearest,&nearest_all,1,MPI_INT,MPI_MIN,gridcomm);
+
+ return nearest_all;
+}
+
+/* ----------------------------------------------------------------------
+ create swap stencil for grid own/ghost communication
+ swaps covers all 3 dimensions and both directions
+ swaps cover multiple iterations in a direction if need grid pts
+ from further away than nearest-neighbor proc
+ same swap list used by forward and reverse communication
+------------------------------------------------------------------------- */
+
+template<class DeviceType>
+void GridCommKokkos<DeviceType>::setup()
+{
+ int nsent,sendfirst,sendlast,recvfirst,recvlast;
+ int sendplanes,recvplanes;
+ int notdoneme,notdone;
+
+ int maxswap = 6;
+ swap = (Swap *) memory->smalloc(maxswap*sizeof(Swap),"Commgrid:swap");
+ k_packlist = DAT::tdual_int_2d("Commgrid:packlist",maxswap,1);
+ k_unpacklist = DAT::tdual_int_2d("Commgrid:unpacklist",maxswap,1);
+ nswap = 0;
+
+ // send own grid pts to -x processor, recv ghost grid pts from +x processor
+
+ nsent = 0;
+ sendfirst = inxlo;
+ sendlast = inxhi;
+ recvfirst = inxhi+1;
+ notdone = 1;
+
+ while (notdone) {
+ if (nswap == maxswap) {
+ maxswap += SWAPDELTA;
+ swap = (Swap *)
+ memory->srealloc(swap,maxswap*sizeof(Swap),"Commgrid:swap");
+ k_packlist.resize(maxswap,k_packlist.dimension_1());
+ k_unpacklist.resize(maxswap,k_unpacklist.dimension_1());
+ }
+
+ swap[nswap].sendproc = procxlo;
+ swap[nswap].recvproc = procxhi;
+ sendplanes = MIN(sendlast-sendfirst+1,ghostxlo-nsent);
+ swap[nswap].npack =
+ indices(k_packlist,nswap,
+ sendfirst,sendfirst+sendplanes-1,inylo,inyhi,inzlo,inzhi);
+
+ if (procxlo != me)
+ MPI_Sendrecv(&sendplanes,1,MPI_INT,procxlo,0,
+ &recvplanes,1,MPI_INT,procxhi,0,gridcomm,MPI_STATUS_IGNORE);
+ else recvplanes = sendplanes;
+
+ swap[nswap].nunpack =
+ indices(k_unpacklist,nswap,
+ recvfirst,recvfirst+recvplanes-1,inylo,inyhi,inzlo,inzhi);
+
+ nsent += sendplanes;
+ sendfirst += sendplanes;
+ sendlast += recvplanes;
+ recvfirst += recvplanes;
+ nswap++;
+
+ if (nsent < ghostxlo) notdoneme = 1;
+ else notdoneme = 0;
+ MPI_Allreduce(¬doneme,¬done,1,MPI_INT,MPI_SUM,gridcomm);
+ }
+
+ // send own grid pts to +x processor, recv ghost grid pts from -x processor
+
+ nsent = 0;
+ sendfirst = inxlo;
+ sendlast = inxhi;
+ recvlast = inxlo-1;
+ notdone = 1;
+
+ while (notdone) {
+ if (nswap == maxswap) {
+ maxswap += 1;
+ swap = (Swap *)
+ memory->srealloc(swap,maxswap*sizeof(Swap),"Commgrid:swap");
+ k_packlist.resize(maxswap,k_packlist.dimension_1());
+ k_unpacklist.resize(maxswap,k_unpacklist.dimension_1());
+ }
+
+ swap[nswap].sendproc = procxhi;
+ swap[nswap].recvproc = procxlo;
+ sendplanes = MIN(sendlast-sendfirst+1,ghostxhi-nsent);
+ swap[nswap].npack =
+ indices(k_packlist,nswap,
+ sendlast-sendplanes+1,sendlast,inylo,inyhi,inzlo,inzhi);
+
+ if (procxhi != me)
+ MPI_Sendrecv(&sendplanes,1,MPI_INT,procxhi,0,
+ &recvplanes,1,MPI_INT,procxlo,0,gridcomm,MPI_STATUS_IGNORE);
+ else recvplanes = sendplanes;
+
+ swap[nswap].nunpack =
+ indices(k_unpacklist,nswap,
+ recvlast-recvplanes+1,recvlast,inylo,inyhi,inzlo,inzhi);
+
+ nsent += sendplanes;
+ sendfirst -= recvplanes;
+ sendlast -= sendplanes;
+ recvlast -= recvplanes;
+ nswap++;
+
+ if (nsent < ghostxhi) notdoneme = 1;
+ else notdoneme = 0;
+ MPI_Allreduce(¬doneme,¬done,1,MPI_INT,MPI_SUM,gridcomm);
+ }
+
+ // send own grid pts to -y processor, recv ghost grid pts from +y processor
+
+ nsent = 0;
+ sendfirst = inylo;
+ sendlast = inyhi;
+ recvfirst = inyhi+1;
+ notdone = 1;
+
+ while (notdone) {
+ if (nswap == maxswap) {
+ maxswap += SWAPDELTA;
+ swap = (Swap *)
+ memory->srealloc(swap,maxswap*sizeof(Swap),"Commgrid:swap");
+ k_packlist.resize(maxswap,k_packlist.dimension_1());
+ k_unpacklist.resize(maxswap,k_unpacklist.dimension_1());
+ }
+
+ swap[nswap].sendproc = procylo;
+ swap[nswap].recvproc = procyhi;
+ sendplanes = MIN(sendlast-sendfirst+1,ghostylo-nsent);
+ swap[nswap].npack =
+ indices(k_packlist,nswap,
+ outxlo,outxhi,sendfirst,sendfirst+sendplanes-1,inzlo,inzhi);
+
+ if (procylo != me)
+ MPI_Sendrecv(&sendplanes,1,MPI_INT,procylo,0,
+ &recvplanes,1,MPI_INT,procyhi,0,gridcomm,MPI_STATUS_IGNORE);
+ else recvplanes = sendplanes;
+
+ swap[nswap].nunpack =
+ indices(k_unpacklist,nswap,
+ outxlo,outxhi,recvfirst,recvfirst+recvplanes-1,inzlo,inzhi);
+
+ nsent += sendplanes;
+ sendfirst += sendplanes;
+ sendlast += recvplanes;
+ recvfirst += recvplanes;
+ nswap++;
+
+ if (nsent < ghostylo) notdoneme = 1;
+ else notdoneme = 0;
+ MPI_Allreduce(¬doneme,¬done,1,MPI_INT,MPI_SUM,gridcomm);
+ }
+
+ // send own grid pts to +y processor, recv ghost grid pts from -y processor
+
+ nsent = 0;
+ sendfirst = inylo;
+ sendlast = inyhi;
+ recvlast = inylo-1;
+ notdone = 1;
+
+ while (notdone) {
+ if (nswap == maxswap) {
+ maxswap += 1;
+ swap = (Swap *)
+ memory->srealloc(swap,maxswap*sizeof(Swap),"Commgrid:swap");
+ k_packlist.resize(maxswap,k_packlist.dimension_1());
+ k_unpacklist.resize(maxswap,k_unpacklist.dimension_1());
+ }
+
+ swap[nswap].sendproc = procyhi;
+ swap[nswap].recvproc = procylo;
+ sendplanes = MIN(sendlast-sendfirst+1,ghostyhi-nsent);
+ swap[nswap].npack =
+ indices(k_packlist,nswap,
+ outxlo,outxhi,sendlast-sendplanes+1,sendlast,inzlo,inzhi);
+
+ if (procyhi != me)
+ MPI_Sendrecv(&sendplanes,1,MPI_INT,procyhi,0,
+ &recvplanes,1,MPI_INT,procylo,0,gridcomm,MPI_STATUS_IGNORE);
+ else recvplanes = sendplanes;
+
+ swap[nswap].nunpack =
+ indices(k_unpacklist,nswap,
+ outxlo,outxhi,recvlast-recvplanes+1,recvlast,inzlo,inzhi);
+
+ nsent += sendplanes;
+ sendfirst -= recvplanes;
+ sendlast -= sendplanes;
+ recvlast -= recvplanes;
+ nswap++;
+
+ if (nsent < ghostyhi) notdoneme = 1;
+ else notdoneme = 0;
+ MPI_Allreduce(¬doneme,¬done,1,MPI_INT,MPI_SUM,gridcomm);
+ }
+
+ // send own grid pts to -z processor, recv ghost grid pts from +z processor
+
+ nsent = 0;
+ sendfirst = inzlo;
+ sendlast = inzhi;
+ recvfirst = inzhi+1;
+ notdone = 1;
+
+ while (notdone) {
+ if (nswap == maxswap) {
+ maxswap += SWAPDELTA;
+ swap = (Swap *)
+ memory->srealloc(swap,maxswap*sizeof(Swap),"Commgrid:swap");
+ k_packlist.resize(maxswap,k_packlist.dimension_1());
+ k_unpacklist.resize(maxswap,k_unpacklist.dimension_1());
+ }
+
+ swap[nswap].sendproc = proczlo;
+ swap[nswap].recvproc = proczhi;
+ sendplanes = MIN(sendlast-sendfirst+1,ghostzlo-nsent);
+ swap[nswap].npack =
+ indices(k_packlist,nswap,
+ outxlo,outxhi,outylo,outyhi,sendfirst,sendfirst+sendplanes-1);
+
+ if (proczlo != me)
+ MPI_Sendrecv(&sendplanes,1,MPI_INT,proczlo,0,
+ &recvplanes,1,MPI_INT,proczhi,0,gridcomm,MPI_STATUS_IGNORE);
+ else recvplanes = sendplanes;
+
+ swap[nswap].nunpack =
+ indices(k_unpacklist,nswap,
+ outxlo,outxhi,outylo,outyhi,recvfirst,recvfirst+recvplanes-1);
+
+ nsent += sendplanes;
+ sendfirst += sendplanes;
+ sendlast += recvplanes;
+ recvfirst += recvplanes;
+ nswap++;
+
+ if (nsent < ghostzlo) notdoneme = 1;
+ else notdoneme = 0;
+ MPI_Allreduce(¬doneme,¬done,1,MPI_INT,MPI_SUM,gridcomm);
+ }
+
+ // send own grid pts to +z processor, recv ghost grid pts from -z processor
+
+ nsent = 0;
+ sendfirst = inzlo;
+ sendlast = inzhi;
+ recvlast = inzlo-1;
+ notdone = 1;
+
+ while (notdone) {
+ if (nswap == maxswap) {
+ maxswap += 1;
+ swap = (Swap *)
+ memory->srealloc(swap,maxswap*sizeof(Swap),"Commgrid:swap");
+ k_packlist.resize(maxswap,k_packlist.dimension_1());
+ k_unpacklist.resize(maxswap,k_unpacklist.dimension_1());
+ }
+
+ swap[nswap].sendproc = proczhi;
+ swap[nswap].recvproc = proczlo;
+ sendplanes = MIN(sendlast-sendfirst+1,ghostzhi-nsent);
+ swap[nswap].npack =
+ indices(k_packlist,nswap,
+ outxlo,outxhi,outylo,outyhi,sendlast-sendplanes+1,sendlast);
+
+ if (proczhi != me)
+ MPI_Sendrecv(&sendplanes,1,MPI_INT,proczhi,0,
+ &recvplanes,1,MPI_INT,proczlo,0,gridcomm,MPI_STATUS_IGNORE);
+ else recvplanes = sendplanes;
+
+ swap[nswap].nunpack =
+ indices(k_unpacklist,nswap,
+ outxlo,outxhi,outylo,outyhi,recvlast-recvplanes+1,recvlast);
+
+ nsent += sendplanes;
+ sendfirst -= recvplanes;
+ sendlast -= sendplanes;
+ recvlast -= recvplanes;
+ nswap++;
+
+ if (nsent < ghostzhi) notdoneme = 1;
+ else notdoneme = 0;
+ MPI_Allreduce(¬doneme,¬done,1,MPI_INT,MPI_SUM,gridcomm);
+ }
+
+ // nbuf = max of any forward/reverse pack/unpack
+
+ nbuf = 0;
+ for (int i = 0; i < nswap; i++) {
+ nbuf = MAX(nbuf,swap[i].npack);
+ nbuf = MAX(nbuf,swap[i].nunpack);
+ }
+ nbuf *= MAX(nforward,nreverse);
+ //memory->create(buf1,nbuf,"Commgrid:buf1");
+ k_buf1 = DAT::tdual_FFT_SCALAR_1d("Commgrid:buf1",nbuf);
+ //memory->create(buf2,nbuf,"Commgrid:buf2");
+ k_buf2 = DAT::tdual_FFT_SCALAR_1d("Commgrid:buf2",nbuf);
+}
+
+/* ----------------------------------------------------------------------
+ use swap list in forward order to acquire copy of all needed ghost grid pts
+------------------------------------------------------------------------- */
+
+template<class DeviceType>
+void GridCommKokkos<DeviceType>::forward_comm(KSpace *kspace, int which)
+{
+ k_packlist.sync<DeviceType>();
+ k_unpacklist.sync<DeviceType>();
+
+ for (int m = 0; m < nswap; m++) {
+ if (swap[m].sendproc == me)
+ kspace->pack_forward_kokkos(which,k_buf2,swap[m].npack,k_packlist,m);
+ else
+ kspace->pack_forward_kokkos(which,k_buf1,swap[m].npack,k_packlist,m);
+
+ if (swap[m].sendproc != me) {
+ MPI_Irecv(k_buf2.view<DeviceType>().ptr_on_device(),nforward*swap[m].nunpack,MPI_FFT_SCALAR,
+ swap[m].recvproc,0,gridcomm,&request);
+ MPI_Send(k_buf1.view<DeviceType>().ptr_on_device(),nforward*swap[m].npack,MPI_FFT_SCALAR,
+ swap[m].sendproc,0,gridcomm);
+ MPI_Wait(&request,MPI_STATUS_IGNORE);
+ }
+
+ kspace->unpack_forward_kokkos(which,k_buf2,swap[m].nunpack,k_unpacklist,m);
+ }
+}
+
+/* ----------------------------------------------------------------------
+ use swap list in reverse order to compute fully summed value
+ for each owned grid pt that some other proc has copy of as a ghost grid pt
+------------------------------------------------------------------------- */
+
+template<class DeviceType>
+void GridCommKokkos<DeviceType>::reverse_comm(KSpace *kspace, int which)
+{
+ k_packlist.sync<DeviceType>();
+ k_unpacklist.sync<DeviceType>();
+
+ for (int m = nswap-1; m >= 0; m--) {
+ if (swap[m].recvproc == me)
+ kspace->pack_reverse_kokkos(which,k_buf2,swap[m].nunpack,k_unpacklist,m);
+ else
+ kspace->pack_reverse_kokkos(which,k_buf1,swap[m].nunpack,k_unpacklist,m);
+
+ if (swap[m].recvproc != me) {
+ MPI_Irecv(k_buf2.view<DeviceType>().ptr_on_device(),nreverse*swap[m].npack,MPI_FFT_SCALAR,
+ swap[m].sendproc,0,gridcomm,&request);
+ MPI_Send(k_buf1.view<DeviceType>().ptr_on_device(),nreverse*swap[m].nunpack,MPI_FFT_SCALAR,
+ swap[m].recvproc,0,gridcomm);
+ MPI_Wait(&request,MPI_STATUS_IGNORE);
+ }
+
+ kspace->unpack_reverse_kokkos(which,k_buf2,swap[m].npack,k_packlist,m);
+ }
+}
+
+/* ----------------------------------------------------------------------
+ create 1d list of offsets into 3d array section (xlo:xhi,ylo:yhi,zlo:zhi)
+ assume 3d array is allocated as (0:outxhi_max-outxlo_max+1,0:outyhi_max-outylo_max+1,
+ 0:outzhi_max-outzlo_max+1)
+------------------------------------------------------------------------- */
+
+template<class DeviceType>
+int GridCommKokkos<DeviceType>::indices(DAT::tdual_int_2d &k_list, int index,
+ int xlo, int xhi, int ylo, int yhi, int zlo, int zhi)
+{
+ int nmax = (xhi-xlo+1) * (yhi-ylo+1) * (zhi-zlo+1);
+ if (k_list.dimension_1() < nmax)
+ k_list.resize(k_list.dimension_0(),nmax);
+
+ int nx = (outxhi_max-outxlo_max+1);
+ int ny = (outyhi_max-outylo_max+1);
+
+ k_list.sync<LMPHostType>();
+
+ int n = 0;
+ int ix,iy,iz;
+ for (iz = zlo; iz <= zhi; iz++)
+ for (iy = ylo; iy <= yhi; iy++)
+ for (ix = xlo; ix <= xhi; ix++)
+ k_list.h_view(index,n++) = (iz-outzlo_max)*ny*nx + (iy-outylo_max)*nx + (ix-outxlo_max);
+
+ k_list.modify<LMPHostType>();
+ k_list.sync<DeviceType>();
+
+ return nmax;
+}
+
+
+/* ----------------------------------------------------------------------
+ memory usage of send/recv bufs
+------------------------------------------------------------------------- */
+
+template<class DeviceType>
+double GridCommKokkos<DeviceType>::memory_usage()
+{
+ double bytes = 2*nbuf * sizeof(double);
+ return bytes;
+}
+
+namespace LAMMPS_NS {
+template class GridCommKokkos<LMPDeviceType>;
+#ifdef KOKKOS_HAVE_CUDA
+template class GridCommKokkos<LMPHostType>;
+#endif
+}
diff --git a/src/KOKKOS/gridcomm_kokkos.h b/src/KOKKOS/gridcomm_kokkos.h
new file mode 100644
index 0000000000..a8b3dfdc85
--- /dev/null
+++ b/src/KOKKOS/gridcomm_kokkos.h
@@ -0,0 +1,96 @@
+/* -*- c++ -*- ----------------------------------------------------------
+ LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
+ http://lammps.sandia.gov, Sandia National Laboratories
+ Steve Plimpton, sjplimp@sandia.gov
+
+ Copyright (2003) Sandia Corporation. Under the terms of Contract
+ DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
+ certain rights in this software. This software is distributed under
+ the GNU General Public License.
+
+ See the README file in the top-level LAMMPS directory.
+------------------------------------------------------------------------- */
+
+#ifndef LMP_GRIDCOMM_KOKKOS_H
+#define LMP_GRIDCOMM_KOKKOS_H
+
+#include "pointers.h"
+#include "kokkos_type.h"
+
+#ifdef FFT_SINGLE
+typedef float FFT_SCALAR;
+#define MPI_FFT_SCALAR MPI_FLOAT
+#else
+typedef double FFT_SCALAR;
+#define MPI_FFT_SCALAR MPI_DOUBLE
+#endif
+
+namespace LAMMPS_NS {
+
+template<class DeviceType>
+class GridCommKokkos : protected Pointers {
+ public:
+ typedef DeviceType device_type;
+ typedef ArrayTypes<DeviceType> AT;
+
+ GridCommKokkos(class LAMMPS *, MPI_Comm, int, int,
+ int, int, int, int, int, int,
+ int, int, int, int, int, int,
+ int, int, int, int, int, int);
+ GridCommKokkos(class LAMMPS *, MPI_Comm, int, int,
+ int, int, int, int, int, int,
+ int, int, int, int, int, int,
+ int, int, int, int, int, int,
+ int, int, int, int, int, int);
+ ~GridCommKokkos();
+ void ghost_notify();
+ int ghost_overlap();
+ void setup();
+ void forward_comm(class KSpace *, int);
+ void reverse_comm(class KSpace *, int);
+ double memory_usage();
+
+ private:
+ int me;
+ int nforward,nreverse;
+ MPI_Comm gridcomm;
+ MPI_Request request;
+
+ // in = inclusive indices of 3d grid chunk that I own
+ // out = inclusive indices of 3d grid chunk I own plus ghosts I use
+ // proc = 6 neighbor procs that surround me
+ // ghost = # of my owned grid planes needed from me
+ // by each of 6 neighbor procs to become their ghost planes
+
+ int inxlo,inxhi,inylo,inyhi,inzlo,inzhi;
+ int outxlo,outxhi,outylo,outyhi,outzlo,outzhi;
+ int outxlo_max,outxhi_max,outylo_max,outyhi_max,outzlo_max,outzhi_max;
+ int procxlo,procxhi,procylo,procyhi,proczlo,proczhi;
+ int ghostxlo,ghostxhi,ghostylo,ghostyhi,ghostzlo,ghostzhi;
+
+ int nbuf;
+ //FFT_SCALAR *buf1,*buf2;
+ DAT::tdual_FFT_SCALAR_1d k_buf1;
+ DAT::tdual_FFT_SCALAR_1d k_buf2;
+
+ struct Swap {
+ int sendproc; // proc to send to for forward comm
+ int recvproc; // proc to recv from for forward comm
+ int npack; // # of datums to pack
+ int nunpack; // # of datums to unpack
+ //int *packlist; // 3d array offsets to pack
+ //int *unpacklist; // 3d array offsets to unpack
+ };
+
+ DAT::tdual_int_2d k_packlist;
+ DAT::tdual_int_2d k_unpacklist;
+
+ int nswap;
+ Swap *swap;
+
+ int indices(DAT::tdual_int_2d &, int, int, int, int, int, int, int);
+};
+
+}
+
+#endif
diff --git a/src/KOKKOS/kokkos_type.h b/src/KOKKOS/kokkos_type.h
index 07a6e20f01..c1176122a7 100644
--- a/src/KOKKOS/kokkos_type.h
+++ b/src/KOKKOS/kokkos_type.h
@@ -14,6 +14,8 @@
#ifndef LMP_LMPTYPE_KOKKOS_H
#define LMP_LMPTYPE_KOKKOS_H
+#include "lmptype.h"
+
#include <Kokkos_Core.hpp>
#include <Kokkos_DualView.hpp>
#include <impl/Kokkos_Timer.hpp>
@@ -24,6 +26,21 @@
#define ISFINITE(x) std::isfinite(x)
#endif
+// User-settable FFT precision
+
+// FFT_PRECISION = 1 is single-precision complex (4-byte real, 4-byte imag)
+// FFT_PRECISION = 2 is double-precision complex (8-byte real, 8-byte imag)
+
+#ifdef FFT_SINGLE
+#define FFT_PRECISION 1
+#define MPI_FFT_SCALAR MPI_FLOAT
+typedef float FFT_SCALAR;
+#else
+#define FFT_PRECISION 2
+#define MPI_FFT_SCALAR MPI_DOUBLE
+typedef double FFT_SCALAR;
+#endif
+
#define MAX_TYPES_STACKPARAMS 12
#define NeighClusterSize 8
@@ -567,6 +584,32 @@ typedef tdual_neighbors_2d::t_dev_um t_neighbors_2d_um;
typedef tdual_neighbors_2d::t_dev_const_um t_neighbors_2d_const_um;
typedef tdual_neighbors_2d::t_dev_const_randomread t_neighbors_2d_randomread;
+//Kspace
+
+typedef Kokkos::
+ DualView<FFT_SCALAR*, Kokkos::LayoutRight, LMPDeviceType> tdual_FFT_SCALAR_1d;
+typedef tdual_FFT_SCALAR_1d::t_dev t_FFT_SCALAR_1d;
+typedef tdual_FFT_SCALAR_1d::t_dev_um t_FFT_SCALAR_1d_um;
+
+typedef Kokkos::DualView<FFT_SCALAR**,Kokkos::LayoutRight,LMPDeviceType> tdual_FFT_SCALAR_2d;
+typedef tdual_FFT_SCALAR_2d::t_dev t_FFT_SCALAR_2d;
+
+typedef Kokkos::DualView<FFT_SCALAR**[3],Kokkos::LayoutRight,LMPDeviceType> tdual_FFT_SCALAR_2d_3;
+typedef tdual_FFT_SCALAR_2d_3::t_dev t_FFT_SCALAR_2d_3;
+
+typedef Kokkos::DualView<FFT_SCALAR***,Kokkos::LayoutRight,LMPDeviceType> tdual_FFT_SCALAR_3d;
+typedef tdual_FFT_SCALAR_3d::t_dev t_FFT_SCALAR_3d;
+
+typedef Kokkos::
+ DualView<FFT_SCALAR*[2], Kokkos::LayoutRight, LMPDeviceType> tdual_FFT_DATA_1d;
+typedef tdual_FFT_DATA_1d::t_dev t_FFT_DATA_1d;
+typedef tdual_FFT_DATA_1d::t_dev_um t_FFT_DATA_1d_um;
+
+typedef Kokkos::
+ DualView<int*, LMPDeviceType::array_layout, LMPDeviceType> tdual_int_64;
+typedef tdual_int_64::t_dev t_int_64;
+typedef tdual_int_64::t_dev_um t_int_64_um;
+
};
#ifdef KOKKOS_HAVE_CUDA
@@ -801,6 +844,33 @@ typedef tdual_neighbors_2d::t_host_um t_neighbors_2d_um;
typedef tdual_neighbors_2d::t_host_const_um t_neighbors_2d_const_um;
typedef tdual_neighbors_2d::t_host_const_randomread t_neighbors_2d_randomread;
+
+//Kspace
+
+typedef Kokkos::
+ DualView<FFT_SCALAR*, Kokkos::LayoutRight, LMPDeviceType> tdual_FFT_SCALAR_1d;
+typedef tdual_FFT_SCALAR_1d::t_host t_FFT_SCALAR_1d;
+typedef tdual_FFT_SCALAR_1d::t_host_um t_FFT_SCALAR_1d_um;
+
+typedef Kokkos::DualView<FFT_SCALAR**,Kokkos::LayoutRight,LMPDeviceType> tdual_FFT_SCALAR_2d;
+typedef tdual_FFT_SCALAR_2d::t_host t_FFT_SCALAR_2d;
+
+typedef Kokkos::DualView<FFT_SCALAR**[3],Kokkos::LayoutRight,LMPDeviceType> tdual_FFT_SCALAR_2d_3;
+typedef tdual_FFT_SCALAR_2d_3::t_host t_FFT_SCALAR_2d_3;
+
+typedef Kokkos::DualView<FFT_SCALAR***,Kokkos::LayoutRight,LMPDeviceType> tdual_FFT_SCALAR_3d;
+typedef tdual_FFT_SCALAR_3d::t_host t_FFT_SCALAR_3d;
+
+typedef Kokkos::
+ DualView<FFT_SCALAR*[2], Kokkos::LayoutRight, LMPDeviceType> tdual_FFT_DATA_1d;
+typedef tdual_FFT_DATA_1d::t_host t_FFT_DATA_1d;
+typedef tdual_FFT_DATA_1d::t_host_um t_FFT_DATA_1d_um;
+
+typedef Kokkos::
+ DualView<int*, LMPDeviceType::array_layout, LMPDeviceType> tdual_int_64;
+typedef tdual_int_64::t_host t_int_64;
+typedef tdual_int_64::t_host_um t_int_64_um;
+
};
#endif
//default LAMMPS Types
diff --git a/src/KOKKOS/math_special_kokkos.cpp b/src/KOKKOS/math_special_kokkos.cpp
new file mode 100644
index 0000000000..a8c35b12b8
--- /dev/null
+++ b/src/KOKKOS/math_special_kokkos.cpp
@@ -0,0 +1,534 @@
+
+#include <math.h>
+#include <stdint.h>
+#include "math_special_kokkos.h"
+
+using namespace LAMMPS_NS;
+
+/* Library libcerf:
+ * Compute complex error functions, based on a new implementation of
+ * Faddeeva's w_of_z. Also provide Dawson and Voigt functions.
+ *
+ * File erfcx.c:
+ * Compute erfcx(x) = exp(x^2) erfc(x) function, for real x,
+ * using a novel algorithm that is much faster than DERFC of SLATEC.
+ * This function is used in the computation of Faddeeva, Dawson, and
+ * other complex error functions.
+ *
+ * Copyright:
+ * (C) 2012 Massachusetts Institute of Technology
+ * (C) 2013 Forschungszentrum Jülich GmbH
+ *
+ * Licence:
+ * Permission is hereby granted, free of charge, to any person obtaining
+ * a copy of this software and associated documentation files (the
+ * "Software"), to deal in the Software without restriction, including
+ * without limitation the rights to use, copy, modify, merge, publish,
+ * distribute, sublicense, and/or sell copies of the Software, and to
+ * permit persons to whom the Software is furnished to do so, subject to
+ * the following conditions:
+ *
+ * The above copyright notice and this permission notice shall be
+ * included in all copies or substantial portions of the Software.
+ *
+ * THE SOFTWARE IS PROVIDED "AS IS", WITHOUT WARRANTY OF ANY KIND,
+ * EXPRESS OR IMPLIED, INCLUDING BUT NOT LIMITED TO THE WARRANTIES OF
+ * MERCHANTABILITY, FITNESS FOR A PARTICULAR PURPOSE AND
+ * NONINFRINGEMENT. IN NO EVENT SHALL THE AUTHORS OR COPYRIGHT HOLDERS BE
+ * LIABLE FOR ANY CLAIM, DAMAGES OR OTHER LIABILITY, WHETHER IN AN ACTION
+ * OF CONTRACT, TORT OR OTHERWISE, ARISING FROM, OUT OF OR IN CONNECTION
+ * WITH THE SOFTWARE OR THE USE OR OTHER DEALINGS IN THE SOFTWARE.
+ *
+ * Authors:
+ * Steven G. Johnson, Massachusetts Institute of Technology, 2012, core author
+ * Joachim Wuttke, Forschungszentrum Jülich, 2013, package maintainer
+ *
+ * Website:
+ * http://apps.jcns.fz-juelich.de/libcerf
+ *
+ * Revision history:
+ * ../CHANGELOG
+ *
+ * Manual page:
+ * man 3 erfcx
+ */
+
+/******************************************************************************/
+/* Lookup-table for Chebyshev polynomials for smaller |x| */
+/******************************************************************************/
+
+double MathSpecialKokkos::erfcx_y100(const double y100)
+{
+ // Steven G. Johnson, October 2012.
+
+ // Given y100=100*y, where y = 4/(4+x) for x >= 0, compute erfc(x).
+
+ // Uses a look-up table of 100 different Chebyshev polynomials
+ // for y intervals [0,0.01], [0.01,0.02], ...., [0.99,1], generated
+ // with the help of Maple and a little shell script. This allows
+ // the Chebyshev polynomials to be of significantly lower degree (about 1/4)
+ // compared to fitting the whole [0,1] interval with a single polynomial.
+
+ switch ((int) y100) {
+ case 0: {
+ double t = 2*y100 - 1;
+ return 0.70878032454106438663e-3 + (0.71234091047026302958e-3 + (0.35779077297597742384e-5 + (0.17403143962587937815e-7 + (0.81710660047307788845e-10 + (0.36885022360434957634e-12 + 0.15917038551111111111e-14 * t) * t) * t) * t) * t) * t;
+ }
+ case 1: {
+ double t = 2*y100 - 3;
+ return 0.21479143208285144230e-2 + (0.72686402367379996033e-3 + (0.36843175430938995552e-5 + (0.18071841272149201685e-7 + (0.85496449296040325555e-10 + (0.38852037518534291510e-12 + 0.16868473576888888889e-14 * t) * t) * t) * t) * t) * t;
+ }
+ case 2: {
+ double t = 2*y100 - 5;
+ return 0.36165255935630175090e-2 + (0.74182092323555510862e-3 + (0.37948319957528242260e-5 + (0.18771627021793087350e-7 + (0.89484715122415089123e-10 + (0.40935858517772440862e-12 + 0.17872061464888888889e-14 * t) * t) * t) * t) * t) * t;
+ }
+ case 3: {
+ double t = 2*y100 - 7;
+ return 0.51154983860031979264e-2 + (0.75722840734791660540e-3 + (0.39096425726735703941e-5 + (0.19504168704300468210e-7 + (0.93687503063178993915e-10 + (0.43143925959079664747e-12 + 0.18939926435555555556e-14 * t) * t) * t) * t) * t) * t;
+ }
+ case 4: {
+ double t = 2*y100 - 9;
+ return 0.66457513172673049824e-2 + (0.77310406054447454920e-3 + (0.40289510589399439385e-5 + (0.20271233238288381092e-7 + (0.98117631321709100264e-10 + (0.45484207406017752971e-12 + 0.20076352213333333333e-14 * t) * t) * t) * t) * t) * t;
+ }
+ case 5: {
+ double t = 2*y100 - 11;
+ return 0.82082389970241207883e-2 + (0.78946629611881710721e-3 + (0.41529701552622656574e-5 + (0.21074693344544655714e-7 + (0.10278874108587317989e-9 + (0.47965201390613339638e-12 + 0.21285907413333333333e-14 * t) * t) * t) * t) * t) * t;
+ }
+ case 6: {
+ double t = 2*y100 - 13;
+ return 0.98039537275352193165e-2 + (0.80633440108342840956e-3 + (0.42819241329736982942e-5 + (0.21916534346907168612e-7 + (0.10771535136565470914e-9 + (0.50595972623692822410e-12 + 0.22573462684444444444e-14 * t) * t) * t) * t) * t) * t;
+ }
+ case 7: {
+ double t = 2*y100 - 15;
+ return 0.11433927298290302370e-1 + (0.82372858383196561209e-3 + (0.44160495311765438816e-5 + (0.22798861426211986056e-7 + (0.11291291745879239736e-9 + (0.53386189365816880454e-12 + 0.23944209546666666667e-14 * t) * t) * t) * t) * t) * t;
+ }
+ case 8: {
+ double t = 2*y100 - 17;
+ return 0.13099232878814653979e-1 + (0.84167002467906968214e-3 + (0.45555958988457506002e-5 + (0.23723907357214175198e-7 + (0.11839789326602695603e-9 + (0.56346163067550237877e-12 + 0.25403679644444444444e-14 * t) * t) * t) * t) * t) * t;
+ }
+ case 9: {
+ double t = 2*y100 - 19;
+ return 0.14800987015587535621e-1 + (0.86018092946345943214e-3 + (0.47008265848816866105e-5 + (0.24694040760197315333e-7 + (0.12418779768752299093e-9 + (0.59486890370320261949e-12 + 0.26957764568888888889e-14 * t) * t) * t) * t) * t) * t;
+ }
+ case 10: {
+ double t = 2*y100 - 21;
+ return 0.16540351739394069380e-1 + (0.87928458641241463952e-3 + (0.48520195793001753903e-5 + (0.25711774900881709176e-7 + (0.13030128534230822419e-9 + (0.62820097586874779402e-12 + 0.28612737351111111111e-14 * t) * t) * t) * t) * t) * t;
+ }
+ case 11: {
+ double t = 2*y100 - 23;
+ return 0.18318536789842392647e-1 + (0.89900542647891721692e-3 + (0.50094684089553365810e-5 + (0.26779777074218070482e-7 + (0.13675822186304615566e-9 + (0.66358287745352705725e-12 + 0.30375273884444444444e-14 * t) * t) * t) * t) * t) * t;
+ }
+ case 12: {
+ double t = 2*y100 - 25;
+ return 0.20136801964214276775e-1 + (0.91936908737673676012e-3 + (0.51734830914104276820e-5 + (0.27900878609710432673e-7 + (0.14357976402809042257e-9 + (0.70114790311043728387e-12 + 0.32252476000000000000e-14 * t) * t) * t) * t) * t) * t;
+ }
+ case 13: {
+ double t = 2*y100 - 27;
+ return 0.21996459598282740954e-1 + (0.94040248155366777784e-3 + (0.53443911508041164739e-5 + (0.29078085538049374673e-7 + (0.15078844500329731137e-9 + (0.74103813647499204269e-12 + 0.34251892320000000000e-14 * t) * t) * t) * t) * t) * t;
+ }
+ case 14: {
+ double t = 2*y100 - 29;
+ return 0.23898877187226319502e-1 + (0.96213386835900177540e-3 + (0.55225386998049012752e-5 + (0.30314589961047687059e-7 + (0.15840826497296335264e-9 + (0.78340500472414454395e-12 + 0.36381553564444444445e-14 * t) * t) * t) * t) * t) * t;
+ }
+ case 15: {
+ double t = 2*y100 - 31;
+ return 0.25845480155298518485e-1 + (0.98459293067820123389e-3 + (0.57082915920051843672e-5 + (0.31613782169164830118e-7 + (0.16646478745529630813e-9 + (0.82840985928785407942e-12 + 0.38649975768888888890e-14 * t) * t) * t) * t) * t) * t;
+ }
+ case 16: {
+ double t = 2*y100 - 33;
+ return 0.27837754783474696598e-1 + (0.10078108563256892757e-2 + (0.59020366493792212221e-5 + (0.32979263553246520417e-7 + (0.17498524159268458073e-9 + (0.87622459124842525110e-12 + 0.41066206488888888890e-14 * t) * t) * t) * t) * t) * t;
+ }
+ case 17: {
+ double t = 2*y100 - 35;
+ return 0.29877251304899307550e-1 + (0.10318204245057349310e-2 + (0.61041829697162055093e-5 + (0.34414860359542720579e-7 + (0.18399863072934089607e-9 + (0.92703227366365046533e-12 + 0.43639844053333333334e-14 * t) * t) * t) * t) * t) * t;
+ }
+ case 18: {
+ double t = 2*y100 - 37;
+ return 0.31965587178596443475e-1 + (0.10566560976716574401e-2 + (0.63151633192414586770e-5 + (0.35924638339521924242e-7 + (0.19353584758781174038e-9 + (0.98102783859889264382e-12 + 0.46381060817777777779e-14 * t) * t) * t) * t) * t) * t;
+ }
+ case 19: {
+ double t = 2*y100 - 39;
+ return 0.34104450552588334840e-1 + (0.10823541191350532574e-2 + (0.65354356159553934436e-5 + (0.37512918348533521149e-7 + (0.20362979635817883229e-9 + (0.10384187833037282363e-11 + 0.49300625262222222221e-14 * t) * t) * t) * t) * t) * t;
+ }
+ case 20: {
+ double t = 2*y100 - 41;
+ return 0.36295603928292425716e-1 + (0.11089526167995268200e-2 + (0.67654845095518363577e-5 + (0.39184292949913591646e-7 + (0.21431552202133775150e-9 + (0.10994259106646731797e-11 + 0.52409949102222222221e-14 * t) * t) * t) * t) * t) * t;
+ }
+ case 21: {
+ double t = 2*y100 - 43;
+ return 0.38540888038840509795e-1 + (0.11364917134175420009e-2 + (0.70058230641246312003e-5 + (0.40943644083718586939e-7 + (0.22563034723692881631e-9 + (0.11642841011361992885e-11 + 0.55721092871111111110e-14 * t) * t) * t) * t) * t) * t;
+ }
+ case 22: {
+ double t = 2*y100 - 45;
+ return 0.40842225954785960651e-1 + (0.11650136437945673891e-2 + (0.72569945502343006619e-5 + (0.42796161861855042273e-7 + (0.23761401711005024162e-9 + (0.12332431172381557035e-11 + 0.59246802364444444445e-14 * t) * t) * t) * t) * t) * t;
+ }
+ case 23: {
+ double t = 2*y100 - 47;
+ return 0.43201627431540222422e-1 + (0.11945628793917272199e-2 + (0.75195743532849206263e-5 + (0.44747364553960993492e-7 + (0.25030885216472953674e-9 + (0.13065684400300476484e-11 + 0.63000532853333333334e-14 * t) * t) * t) * t) * t) * t;
+ }
+ case 24: {
+ double t = 2*y100 - 49;
+ return 0.45621193513810471438e-1 + (0.12251862608067529503e-2 + (0.77941720055551920319e-5 + (0.46803119830954460212e-7 + (0.26375990983978426273e-9 + (0.13845421370977119765e-11 + 0.66996477404444444445e-14 * t) * t) * t) * t) * t) * t;
+ }
+ case 25: {
+ double t = 2*y100 - 51;
+ return 0.48103121413299865517e-1 + (0.12569331386432195113e-2 + (0.80814333496367673980e-5 + (0.48969667335682018324e-7 + (0.27801515481905748484e-9 + (0.14674637611609884208e-11 + 0.71249589351111111110e-14 * t) * t) * t) * t) * t) * t;
+ }
+ case 26: {
+ double t = 2*y100 - 53;
+ return 0.50649709676983338501e-1 + (0.12898555233099055810e-2 + (0.83820428414568799654e-5 + (0.51253642652551838659e-7 + (0.29312563849675507232e-9 + (0.15556512782814827846e-11 + 0.75775607822222222221e-14 * t) * t) * t) * t) * t) * t;
+ }
+ case 27: {
+ double t = 2*y100 - 55;
+ return 0.53263363664388864181e-1 + (0.13240082443256975769e-2 + (0.86967260015007658418e-5 + (0.53662102750396795566e-7 + (0.30914568786634796807e-9 + (0.16494420240828493176e-11 + 0.80591079644444444445e-14 * t) * t) * t) * t) * t) * t;
+ }
+ case 28: {
+ double t = 2*y100 - 57;
+ return 0.55946601353500013794e-1 + (0.13594491197408190706e-2 + (0.90262520233016380987e-5 + (0.56202552975056695376e-7 + (0.32613310410503135996e-9 + (0.17491936862246367398e-11 + 0.85713381688888888890e-14 * t) * t) * t) * t) * t) * t;
+ }
+ case 29: {
+ double t = 2*y100 - 59;
+ return 0.58702059496154081813e-1 + (0.13962391363223647892e-2 + (0.93714365487312784270e-5 + (0.58882975670265286526e-7 + (0.34414937110591753387e-9 + (0.18552853109751857859e-11 + 0.91160736711111111110e-14 * t) * t) * t) * t) * t) * t;
+ }
+ case 30: {
+ double t = 2*y100 - 61;
+ return 0.61532500145144778048e-1 + (0.14344426411912015247e-2 + (0.97331446201016809696e-5 + (0.61711860507347175097e-7 + (0.36325987418295300221e-9 + (0.19681183310134518232e-11 + 0.96952238400000000000e-14 * t) * t) * t) * t) * t) * t;
+ }
+ case 31: {
+ double t = 2*y100 - 63;
+ return 0.64440817576653297993e-1 + (0.14741275456383131151e-2 + (0.10112293819576437838e-4 + (0.64698236605933246196e-7 + (0.38353412915303665586e-9 + (0.20881176114385120186e-11 + 0.10310784480000000000e-13 * t) * t) * t) * t) * t) * t;
+ }
+ case 32: {
+ double t = 2*y100 - 65;
+ return 0.67430045633130393282e-1 + (0.15153655418916540370e-2 + (0.10509857606888328667e-4 + (0.67851706529363332855e-7 + (0.40504602194811140006e-9 + (0.22157325110542534469e-11 + 0.10964842115555555556e-13 * t) * t) * t) * t) * t) * t;
+ }
+ case 33: {
+ double t = 2*y100 - 67;
+ return 0.70503365513338850709e-1 + (0.15582323336495709827e-2 + (0.10926868866865231089e-4 + (0.71182482239613507542e-7 + (0.42787405890153386710e-9 + (0.23514379522274416437e-11 + 0.11659571751111111111e-13 * t) * t) * t) * t) * t) * t;
+ }
+ case 34: {
+ double t = 2*y100 - 69;
+ return 0.73664114037944596353e-1 + (0.16028078812438820413e-2 + (0.11364423678778207991e-4 + (0.74701423097423182009e-7 + (0.45210162777476488324e-9 + (0.24957355004088569134e-11 + 0.12397238257777777778e-13 * t) * t) * t) * t) * t) * t;
+ }
+ case 35: {
+ double t = 2*y100 - 71;
+ return 0.76915792420819562379e-1 + (0.16491766623447889354e-2 + (0.11823685320041302169e-4 + (0.78420075993781544386e-7 + (0.47781726956916478925e-9 + (0.26491544403815724749e-11 + 0.13180196462222222222e-13 * t) * t) * t) * t) * t) * t;
+ }
+ case 36: {
+ double t = 2*y100 - 73;
+ return 0.80262075578094612819e-1 + (0.16974279491709504117e-2 + (0.12305888517309891674e-4 + (0.82350717698979042290e-7 + (0.50511496109857113929e-9 + (0.28122528497626897696e-11 + 0.14010889635555555556e-13 * t) * t) * t) * t) * t) * t;
+ }
+ case 37: {
+ double t = 2*y100 - 75;
+ return 0.83706822008980357446e-1 + (0.17476561032212656962e-2 + (0.12812343958540763368e-4 + (0.86506399515036435592e-7 + (0.53409440823869467453e-9 + (0.29856186620887555043e-11 + 0.14891851591111111111e-13 * t) * t) * t) * t) * t) * t;
+ }
+ case 38: {
+ double t = 2*y100 - 77;
+ return 0.87254084284461718231e-1 + (0.17999608886001962327e-2 + (0.13344443080089492218e-4 + (0.90900994316429008631e-7 + (0.56486134972616465316e-9 + (0.31698707080033956934e-11 + 0.15825697795555555556e-13 * t) * t) * t) * t) * t) * t;
+ }
+ case 39: {
+ double t = 2*y100 - 79;
+ return 0.90908120182172748487e-1 + (0.18544478050657699758e-2 + (0.13903663143426120077e-4 + (0.95549246062549906177e-7 + (0.59752787125242054315e-9 + (0.33656597366099099413e-11 + 0.16815130613333333333e-13 * t) * t) * t) * t) * t) * t;
+ }
+ case 40: {
+ double t = 2*y100 - 81;
+ return 0.94673404508075481121e-1 + (0.19112284419887303347e-2 + (0.14491572616545004930e-4 + (0.10046682186333613697e-6 + (0.63221272959791000515e-9 + (0.35736693975589130818e-11 + 0.17862931591111111111e-13 * t) * t) * t) * t) * t) * t;
+ }
+ case 41: {
+ double t = 2*y100 - 83;
+ return 0.98554641648004456555e-1 + (0.19704208544725622126e-2 + (0.15109836875625443935e-4 + (0.10567036667675984067e-6 + (0.66904168640019354565e-9 + (0.37946171850824333014e-11 + 0.18971959040000000000e-13 * t) * t) * t) * t) * t) * t;
+ }
+ case 42: {
+ double t = 2*y100 - 85;
+ return 0.10255677889470089531e0 + (0.20321499629472857418e-2 + (0.15760224242962179564e-4 + (0.11117756071353507391e-6 + (0.70814785110097658502e-9 + (0.40292553276632563925e-11 + 0.20145143075555555556e-13 * t) * t) * t) * t) * t) * t;
+ }
+ case 43: {
+ double t = 2*y100 - 87;
+ return 0.10668502059865093318e0 + (0.20965479776148731610e-2 + (0.16444612377624983565e-4 + (0.11700717962026152749e-6 + (0.74967203250938418991e-9 + (0.42783716186085922176e-11 + 0.21385479360000000000e-13 * t) * t) * t) * t) * t) * t;
+ }
+ case 44: {
+ double t = 2*y100 - 89;
+ return 0.11094484319386444474e0 + (0.21637548491908170841e-2 + (0.17164995035719657111e-4 + (0.12317915750735938089e-6 + (0.79376309831499633734e-9 + (0.45427901763106353914e-11 + 0.22696025653333333333e-13 * t) * t) * t) * t) * t) * t;
+ }
+ case 45: {
+ double t = 2*y100 - 91;
+ return 0.11534201115268804714e0 + (0.22339187474546420375e-2 + (0.17923489217504226813e-4 + (0.12971465288245997681e-6 + (0.84057834180389073587e-9 + (0.48233721206418027227e-11 + 0.24079890062222222222e-13 * t) * t) * t) * t) * t) * t;
+ }
+ case 46: {
+ double t = 2*y100 - 93;
+ return 0.11988259392684094740e0 + (0.23071965691918689601e-2 + (0.18722342718958935446e-4 + (0.13663611754337957520e-6 + (0.89028385488493287005e-9 + (0.51210161569225846701e-11 + 0.25540227111111111111e-13 * t) * t) * t) * t) * t) * t;
+ }
+ case 47: {
+ double t = 2*y100 - 95;
+ return 0.12457298393509812907e0 + (0.23837544771809575380e-2 + (0.19563942105711612475e-4 + (0.14396736847739470782e-6 + (0.94305490646459247016e-9 + (0.54366590583134218096e-11 + 0.27080225920000000000e-13 * t) * t) * t) * t) * t) * t;
+ }
+ case 48: {
+ double t = 2*y100 - 97;
+ return 0.12941991566142438816e0 + (0.24637684719508859484e-2 + (0.20450821127475879816e-4 + (0.15173366280523906622e-6 + (0.99907632506389027739e-9 + (0.57712760311351625221e-11 + 0.28703099555555555556e-13 * t) * t) * t) * t) * t) * t;
+ }
+ case 49: {
+ double t = 2*y100 - 99;
+ return 0.13443048593088696613e0 + (0.25474249981080823877e-2 + (0.21385669591362915223e-4 + (0.15996177579900443030e-6 + (0.10585428844575134013e-8 + (0.61258809536787882989e-11 + 0.30412080142222222222e-13 * t) * t) * t) * t) * t) * t;
+ }
+ case 50: {
+ double t = 2*y100 - 101;
+ return 0.13961217543434561353e0 + (0.26349215871051761416e-2 + (0.22371342712572567744e-4 + (0.16868008199296822247e-6 + (0.11216596910444996246e-8 + (0.65015264753090890662e-11 + 0.32210394506666666666e-13 * t) * t) * t) * t) * t) * t;
+ }
+ case 51: {
+ double t = 2*y100 - 103;
+ return 0.14497287157673800690e0 + (0.27264675383982439814e-2 + (0.23410870961050950197e-4 + (0.17791863939526376477e-6 + (0.11886425714330958106e-8 + (0.68993039665054288034e-11 + 0.34101266222222222221e-13 * t) * t) * t) * t) * t) * t;
+ }
+ case 52: {
+ double t = 2*y100 - 105;
+ return 0.15052089272774618151e0 + (0.28222846410136238008e-2 + (0.24507470422713397006e-4 + (0.18770927679626136909e-6 + (0.12597184587583370712e-8 + (0.73203433049229821618e-11 + 0.36087889048888888890e-13 * t) * t) * t) * t) * t) * t;
+ }
+ case 53: {
+ double t = 2*y100 - 107;
+ return 0.15626501395774612325e0 + (0.29226079376196624949e-2 + (0.25664553693768450545e-4 + (0.19808568415654461964e-6 + (0.13351257759815557897e-8 + (0.77658124891046760667e-11 + 0.38173420035555555555e-13 * t) * t) * t) * t) * t) * t;
+ }
+ case 54: {
+ double t = 2*y100 - 109;
+ return 0.16221449434620737567e0 + (0.30276865332726475672e-2 + (0.26885741326534564336e-4 + (0.20908350604346384143e-6 + (0.14151148144240728728e-8 + (0.82369170665974313027e-11 + 0.40360957457777777779e-13 * t) * t) * t) * t) * t) * t;
+ }
+ case 55: {
+ double t = 2*y100 - 111;
+ return 0.16837910595412130659e0 + (0.31377844510793082301e-2 + (0.28174873844911175026e-4 + (0.22074043807045782387e-6 + (0.14999481055996090039e-8 + (0.87348993661930809254e-11 + 0.42653528977777777779e-13 * t) * t) * t) * t) * t) * t;
+ }
+ case 56: {
+ double t = 2*y100 - 113;
+ return 0.17476916455659369953e0 + (0.32531815370903068316e-2 + (0.29536024347344364074e-4 + (0.23309632627767074202e-6 + (0.15899007843582444846e-8 + (0.92610375235427359475e-11 + 0.45054073102222222221e-13 * t) * t) * t) * t) * t) * t;
+ }
+ case 57: {
+ double t = 2*y100 - 115;
+ return 0.18139556223643701364e0 + (0.33741744168096996041e-2 + (0.30973511714709500836e-4 + (0.24619326937592290996e-6 + (0.16852609412267750744e-8 + (0.98166442942854895573e-11 + 0.47565418097777777779e-13 * t) * t) * t) * t) * t) * t;
+ }
+ case 58: {
+ double t = 2*y100 - 117;
+ return 0.18826980194443664549e0 + (0.35010775057740317997e-2 + (0.32491914440014267480e-4 + (0.26007572375886319028e-6 + (0.17863299617388376116e-8 + (0.10403065638343878679e-10 + 0.50190265831111111110e-13 * t) * t) * t) * t) * t) * t;
+ }
+ case 59: {
+ double t = 2*y100 - 119;
+ return 0.19540403413693967350e0 + (0.36342240767211326315e-2 + (0.34096085096200907289e-4 + (0.27479061117017637474e-6 + (0.18934228504790032826e-8 + (0.11021679075323598664e-10 + 0.52931171733333333334e-13 * t) * t) * t) * t) * t) * t;
+ }
+ case 60: {
+ double t = 2*y100 - 121;
+ return 0.20281109560651886959e0 + (0.37739673859323597060e-2 + (0.35791165457592409054e-4 + (0.29038742889416172404e-6 + (0.20068685374849001770e-8 + (0.11673891799578381999e-10 + 0.55790523093333333334e-13 * t) * t) * t) * t) * t) * t;
+ }
+ case 61: {
+ double t = 2*y100 - 123;
+ return 0.21050455062669334978e0 + (0.39206818613925652425e-2 + (0.37582602289680101704e-4 + (0.30691836231886877385e-6 + (0.21270101645763677824e-8 + (0.12361138551062899455e-10 + 0.58770520160000000000e-13 * t) * t) * t) * t) * t) * t;
+ }
+ case 62: {
+ double t = 2*y100 - 125;
+ return 0.21849873453703332479e0 + (0.40747643554689586041e-2 + (0.39476163820986711501e-4 + (0.32443839970139918836e-6 + (0.22542053491518680200e-8 + (0.13084879235290858490e-10 + 0.61873153262222222221e-13 * t) * t) * t) * t) * t) * t;
+ }
+ case 63: {
+ double t = 2*y100 - 127;
+ return 0.22680879990043229327e0 + (0.42366354648628516935e-2 + (0.41477956909656896779e-4 + (0.34300544894502810002e-6 + (0.23888264229264067658e-8 + (0.13846596292818514601e-10 + 0.65100183751111111110e-13 * t) * t) * t) * t) * t) * t;
+ }
+ case 64: {
+ double t = 2*y100 - 129;
+ return 0.23545076536988703937e0 + (0.44067409206365170888e-2 + (0.43594444916224700881e-4 + (0.36268045617760415178e-6 + (0.25312606430853202748e-8 + (0.14647791812837903061e-10 + 0.68453122631111111110e-13 * t) * t) * t) * t) * t) * t;
+ }
+ case 65: {
+ double t = 2*y100 - 131;
+ return 0.24444156740777432838e0 + (0.45855530511605787178e-2 + (0.45832466292683085475e-4 + (0.38352752590033030472e-6 + (0.26819103733055603460e-8 + (0.15489984390884756993e-10 + 0.71933206364444444445e-13 * t) * t) * t) * t) * t) * t;
+ }
+ case 66: {
+ double t = 2*y100 - 133;
+ return 0.25379911500634264643e0 + (0.47735723208650032167e-2 + (0.48199253896534185372e-4 + (0.40561404245564732314e-6 + (0.28411932320871165585e-8 + (0.16374705736458320149e-10 + 0.75541379822222222221e-13 * t) * t) * t) * t) * t) * t;
+ }
+ case 67: {
+ double t = 2*y100 - 135;
+ return 0.26354234756393613032e0 + (0.49713289477083781266e-2 + (0.50702455036930367504e-4 + (0.42901079254268185722e-6 + (0.30095422058900481753e-8 + (0.17303497025347342498e-10 + 0.79278273368888888890e-13 * t) * t) * t) * t) * t) * t;
+ }
+ case 68: {
+ double t = 2*y100 - 137;
+ return 0.27369129607732343398e0 + (0.51793846023052643767e-2 + (0.53350152258326602629e-4 + (0.45379208848865015485e-6 + (0.31874057245814381257e-8 + (0.18277905010245111046e-10 + 0.83144182364444444445e-13 * t) * t) * t) * t) * t) * t;
+ }
+ case 69: {
+ double t = 2*y100 - 139;
+ return 0.28426714781640316172e0 + (0.53983341916695141966e-2 + (0.56150884865255810638e-4 + (0.48003589196494734238e-6 + (0.33752476967570796349e-8 + (0.19299477888083469086e-10 + 0.87139049137777777779e-13 * t) * t) * t) * t) * t) * t;
+ }
+ case 70: {
+ double t = 2*y100 - 141;
+ return 0.29529231465348519920e0 + (0.56288077305420795663e-2 + (0.59113671189913307427e-4 + (0.50782393781744840482e-6 + (0.35735475025851713168e-8 + (0.20369760937017070382e-10 + 0.91262442613333333334e-13 * t) * t) * t) * t) * t) * t;
+ }
+ case 71: {
+ double t = 2*y100 - 143;
+ return 0.30679050522528838613e0 + (0.58714723032745403331e-2 + (0.62248031602197686791e-4 + (0.53724185766200945789e-6 + (0.37827999418960232678e-8 + (0.21490291930444538307e-10 + 0.95513539182222222221e-13 * t) * t) * t) * t) * t) * t;
+ }
+ case 72: {
+ double t = 2*y100 - 145;
+ return 0.31878680111173319425e0 + (0.61270341192339103514e-2 + (0.65564012259707640976e-4 + (0.56837930287837738996e-6 + (0.40035151353392378882e-8 + (0.22662596341239294792e-10 + 0.99891109760000000000e-13 * t) * t) * t) * t) * t) * t;
+ }
+ case 73: {
+ double t = 2*y100 - 147;
+ return 0.33130773722152622027e0 + (0.63962406646798080903e-2 + (0.69072209592942396666e-4 + (0.60133006661885941812e-6 + (0.42362183765883466691e-8 + (0.23888182347073698382e-10 + 0.10439349811555555556e-12 * t) * t) * t) * t) * t) * t;
+ }
+ case 74: {
+ double t = 2*y100 - 149;
+ return 0.34438138658041336523e0 + (0.66798829540414007258e-2 + (0.72783795518603561144e-4 + (0.63619220443228800680e-6 + (0.44814499336514453364e-8 + (0.25168535651285475274e-10 + 0.10901861383111111111e-12 * t) * t) * t) * t) * t) * t;
+ }
+ case 75: {
+ double t = 2*y100 - 151;
+ return 0.35803744972380175583e0 + (0.69787978834882685031e-2 + (0.76710543371454822497e-4 + (0.67306815308917386747e-6 + (0.47397647975845228205e-8 + (0.26505114141143050509e-10 + 0.11376390933333333333e-12 * t) * t) * t) * t) * t) * t;
+ }
+ case 76: {
+ double t = 2*y100 - 153;
+ return 0.37230734890119724188e0 + (0.72938706896461381003e-2 + (0.80864854542670714092e-4 + (0.71206484718062688779e-6 + (0.50117323769745883805e-8 + (0.27899342394100074165e-10 + 0.11862637614222222222e-12 * t) * t) * t) * t) * t) * t;
+ }
+ case 77: {
+ double t = 2*y100 - 155;
+ return 0.38722432730555448223e0 + (0.76260375162549802745e-2 + (0.85259785810004603848e-4 + (0.75329383305171327677e-6 + (0.52979361368388119355e-8 + (0.29352606054164086709e-10 + 0.12360253370666666667e-12 * t) * t) * t) * t) * t) * t;
+ }
+ case 78: {
+ double t = 2*y100 - 157;
+ return 0.40282355354616940667e0 + (0.79762880915029728079e-2 + (0.89909077342438246452e-4 + (0.79687137961956194579e-6 + (0.55989731807360403195e-8 + (0.30866246101464869050e-10 + 0.12868841946666666667e-12 * t) * t) * t) * t) * t) * t;
+ }
+ case 79: {
+ double t = 2*y100 - 159;
+ return 0.41914223158913787649e0 + (0.83456685186950463538e-2 + (0.94827181359250161335e-4 + (0.84291858561783141014e-6 + (0.59154537751083485684e-8 + (0.32441553034347469291e-10 + 0.13387957943111111111e-12 * t) * t) * t) * t) * t) * t;
+ }
+ case 80: {
+ double t = 2*y100 - 161;
+ return 0.43621971639463786896e0 + (0.87352841828289495773e-2 + (0.10002929142066799966e-3 + (0.89156148280219880024e-6 + (0.62480008150788597147e-8 + (0.34079760983458878910e-10 + 0.13917107176888888889e-12 * t) * t) * t) * t) * t) * t;
+ }
+ case 81: {
+ double t = 2*y100 - 163;
+ return 0.45409763548534330981e0 + (0.91463027755548240654e-2 + (0.10553137232446167258e-3 + (0.94293113464638623798e-6 + (0.65972492312219959885e-8 + (0.35782041795476563662e-10 + 0.14455745872000000000e-12 * t) * t) * t) * t) * t) * t;
+ }
+ case 82: {
+ double t = 2*y100 - 165;
+ return 0.47282001668512331468e0 + (0.95799574408860463394e-2 + (0.11135019058000067469e-3 + (0.99716373005509038080e-6 + (0.69638453369956970347e-8 + (0.37549499088161345850e-10 + 0.15003280712888888889e-12 * t) * t) * t) * t) * t) * t;
+ }
+ case 83: {
+ double t = 2*y100 - 167;
+ return 0.49243342227179841649e0 + (0.10037550043909497071e-1 + (0.11750334542845234952e-3 + (0.10544006716188967172e-5 + (0.73484461168242224872e-8 + (0.39383162326435752965e-10 + 0.15559069118222222222e-12 * t) * t) * t) * t) * t) * t;
+ }
+ case 84: {
+ double t = 2*y100 - 169;
+ return 0.51298708979209258326e0 + (0.10520454564612427224e-1 + (0.12400930037494996655e-3 + (0.11147886579371265246e-5 + (0.77517184550568711454e-8 + (0.41283980931872622611e-10 + 0.16122419680000000000e-12 * t) * t) * t) * t) * t) * t;
+ }
+ case 85: {
+ double t = 2*y100 - 171;
+ return 0.53453307979101369843e0 + (0.11030120618800726938e-1 + (0.13088741519572269581e-3 + (0.11784797595374515432e-5 + (0.81743383063044825400e-8 + (0.43252818449517081051e-10 + 0.16692592640000000000e-12 * t) * t) * t) * t) * t) * t;
+ }
+ case 86: {
+ double t = 2*y100 - 173;
+ return 0.55712643071169299478e0 + (0.11568077107929735233e-1 + (0.13815797838036651289e-3 + (0.12456314879260904558e-5 + (0.86169898078969313597e-8 + (0.45290446811539652525e-10 + 0.17268801084444444444e-12 * t) * t) * t) * t) * t) * t;
+ }
+ case 87: {
+ double t = 2*y100 - 175;
+ return 0.58082532122519320968e0 + (0.12135935999503877077e-1 + (0.14584223996665838559e-3 + (0.13164068573095710742e-5 + (0.90803643355106020163e-8 + (0.47397540713124619155e-10 + 0.17850211608888888889e-12 * t) * t) * t) * t) * t) * t;
+ }
+ case 88: {
+ double t = 2*y100 - 177;
+ return 0.60569124025293375554e0 + (0.12735396239525550361e-1 + (0.15396244472258863344e-3 + (0.13909744385382818253e-5 + (0.95651595032306228245e-8 + (0.49574672127669041550e-10 + 0.18435945564444444444e-12 * t) * t) * t) * t) * t) * t;
+ }
+ case 89: {
+ double t = 2*y100 - 179;
+ return 0.63178916494715716894e0 + (0.13368247798287030927e-1 + (0.16254186562762076141e-3 + (0.14695084048334056083e-5 + (0.10072078109604152350e-7 + (0.51822304995680707483e-10 + 0.19025081422222222222e-12 * t) * t) * t) * t) * t) * t;
+ }
+ case 90: {
+ double t = 2*y100 - 181;
+ return 0.65918774689725319200e0 + (0.14036375850601992063e-1 + (0.17160483760259706354e-3 + (0.15521885688723188371e-5 + (0.10601827031535280590e-7 + (0.54140790105837520499e-10 + 0.19616655146666666667e-12 * t) * t) * t) * t) * t) * t;
+ }
+ case 91: {
+ double t = 2*y100 - 183;
+ return 0.68795950683174433822e0 + (0.14741765091365869084e-1 + (0.18117679143520433835e-3 + (0.16392004108230585213e-5 + (0.11155116068018043001e-7 + (0.56530360194925690374e-10 + 0.20209663662222222222e-12 * t) * t) * t) * t) * t) * t;
+ }
+ case 92: {
+ double t = 2*y100 - 185;
+ return 0.71818103808729967036e0 + (0.15486504187117112279e-1 + (0.19128428784550923217e-3 + (0.17307350969359975848e-5 + (0.11732656736113607751e-7 + (0.58991125287563833603e-10 + 0.20803065333333333333e-12 * t) * t) * t) * t) * t) * t;
+ }
+ case 93: {
+ double t = 2*y100 - 187;
+ return 0.74993321911726254661e0 + (0.16272790364044783382e-1 + (0.20195505163377912645e-3 + (0.18269894883203346953e-5 + (0.12335161021630225535e-7 + (0.61523068312169087227e-10 + 0.21395783431111111111e-12 * t) * t) * t) * t) * t) * t;
+ }
+ case 94: {
+ double t = 2*y100 - 189;
+ return 0.78330143531283492729e0 + (0.17102934132652429240e-1 + (0.21321800585063327041e-3 + (0.19281661395543913713e-5 + (0.12963340087354341574e-7 + (0.64126040998066348872e-10 + 0.21986708942222222222e-12 * t) * t) * t) * t) * t) * t;
+ }
+ case 95: {
+ double t = 2*y100 - 191;
+ return 0.81837581041023811832e0 + (0.17979364149044223802e-1 + (0.22510330592753129006e-3 + (0.20344732868018175389e-5 + (0.13617902941839949718e-7 + (0.66799760083972474642e-10 + 0.22574701262222222222e-12 * t) * t) * t) * t) * t) * t;
+ }
+ case 96: {
+ double t = 2*y100 - 193;
+ return 0.85525144775685126237e0 + (0.18904632212547561026e-1 + (0.23764237370371255638e-3 + (0.21461248251306387979e-5 + (0.14299555071870523786e-7 + (0.69543803864694171934e-10 + 0.23158593688888888889e-12 * t) * t) * t) * t) * t) * t;
+ }
+ case 97: {
+ double t = 2*y100 - 195;
+ return 0.89402868170849933734e0 + (0.19881418399127202569e-1 + (0.25086793128395995798e-3 + (0.22633402747585233180e-5 + (0.15008997042116532283e-7 + (0.72357609075043941261e-10 + 0.23737194737777777778e-12 * t) * t) * t) * t) * t) * t;
+ }
+ case 98: {
+ double t = 2*y100 - 197;
+ return 0.93481333942870796363e0 + (0.20912536329780368893e-1 + (0.26481403465998477969e-3 + (0.23863447359754921676e-5 + (0.15746923065472184451e-7 + (0.75240468141720143653e-10 + 0.24309291271111111111e-12 * t) * t) * t) * t) * t) * t;
+ }
+ case 99: {
+ double t = 2*y100 - 199;
+ return 0.97771701335885035464e0 + (0.22000938572830479551e-1 + (0.27951610702682383001e-3 + (0.25153688325245314530e-5 + (0.16514019547822821453e-7 + (0.78191526829368231251e-10 + 0.24873652355555555556e-12 * t) * t) * t) * t) * t) * t;
+ }
+ }
+ /* we only get here if y = 1, i.e. |x| < 4*eps, in which case
+ * erfcx is within 1e-15 of 1.. */
+ return 1.0;
+} /* erfcx_y100 */
+
+/* optimizer friendly implementation of exp2(x).
+ *
+ * strategy:
+ *
+ * split argument into an integer part and a fraction:
+ * ipart = floor(x+0.5);
+ * fpart = x - ipart;
+ *
+ * compute exp2(ipart) from setting the ieee754 exponent
+ * compute exp2(fpart) using a pade' approximation for x in [-0.5;0.5[
+ *
+ * the result becomes: exp2(x) = exp2(ipart) * exp2(fpart)
+ */
+
+/* IEEE 754 double precision floating point data manipulation */
+typedef union
+{
+ double f;
+ uint64_t u;
+ struct {int32_t i0,i1;} s;
+} udi_t;
+
+static const double fm_exp2_q[] = {
+/* 1.00000000000000000000e0, */
+ 2.33184211722314911771e2,
+ 4.36821166879210612817e3
+};
+static const double fm_exp2_p[] = {
+ 2.30933477057345225087e-2,
+ 2.02020656693165307700e1,
+ 1.51390680115615096133e3
+};
+
+double MathSpecialKokkos::exp2_x86(double x)
+{
+ double ipart, fpart, px, qx;
+ udi_t epart;
+
+ ipart = floor(x+0.5);
+ fpart = x - ipart;
+ epart.s.i0 = 0;
+ epart.s.i1 = (((int) ipart) + 1023) << 20;
+
+ x = fpart*fpart;
+
+ px = fm_exp2_p[0];
+ px = px*x + fm_exp2_p[1];
+ qx = x + fm_exp2_q[0];
+ px = px*x + fm_exp2_p[2];
+ qx = qx*x + fm_exp2_q[1];
+
+ px = px * fpart;
+
+ x = 1.0 + 2.0*(px/(qx-px));
+ return epart.f*x;
+}
diff --git a/src/KOKKOS/math_special_kokkos.h b/src/KOKKOS/math_special_kokkos.h
new file mode 100644
index 0000000000..c177e88574
--- /dev/null
+++ b/src/KOKKOS/math_special_kokkos.h
@@ -0,0 +1,100 @@
+/* -*- c++ -*- ----------------------------------------------------------
+ LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
+ http://lammps.sandia.gov, Sandia National Laboratories
+ Steve Plimpton, sjplimp@sandia.gov
+
+ Copyright (2003) Sandia Corporation. Under the terms of Contract
+ DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
+ certain rights in this software. This software is distributed under
+ the GNU General Public License.
+
+ See the README file in the top-level LAMMPS directory.
+------------------------------------------------------------------------- */
+
+#ifndef LMP_MATH_SPECIAL_KOKKOS_H
+#define LMP_MATH_SPECIAL_KOKKOS_H
+
+#include <math.h>
+#include "kokkos_type.h"
+
+namespace LAMMPS_NS {
+
+namespace MathSpecialKokkos {
+
+ // support function for scaled error function complement
+
+ extern double erfcx_y100(const double y100);
+
+ // fast 2**x function without argument checks for little endian CPUs
+ extern double exp2_x86(double x);
+
+ // scaled error function complement exp(x*x)*erfc(x) for coul/long styles
+
+ static inline double my_erfcx(const double x)
+ {
+ if (x >= 0.0) return erfcx_y100(400.0/(4.0+x));
+ else return 2.0*exp(x*x) - erfcx_y100(400.0/(4.0-x));
+ }
+
+ // exp(-x*x) for coul/long styles
+
+ static inline double expmsq(double x)
+ {
+ x *= x;
+ x *= 1.4426950408889634074; // log_2(e)
+#if defined(__BYTE_ORDER__)
+#if __BYTE_ORDER__ == __ORDER_LITTLE_ENDIAN__
+ return (x < 1023.0) ? exp2_x86(-x) : 0.0;
+#endif
+#endif
+ return (x < 1023.0) ? exp2(-x) : 0.0;
+ }
+
+ // x**2, use instead of pow(x,2.0)
+ KOKKOS_INLINE_FUNCTION
+ static double square(const double &x) { return x*x; }
+
+ // x**3, use instead of pow(x,3.0)
+ KOKKOS_INLINE_FUNCTION
+ static double cube(const double &x) { return x*x*x; }
+
+ // return -1.0 for odd n, 1.0 for even n, like pow(-1.0,n)
+ KOKKOS_INLINE_FUNCTION
+ static double powsign(const int n) { return (n & 1) ? -1.0 : 1.0; }
+
+ // optimized version of pow(x,n) with n being integer
+ // up to 10x faster than pow(x,y)
+
+ KOKKOS_INLINE_FUNCTION
+ static double powint(const double &x, const int n) {
+ double yy,ww;
+
+ if (x == 0.0) return 0.0;
+ int nn = (n > 0) ? n : -n;
+ ww = x;
+
+ for (yy = 1.0; nn != 0; nn >>= 1, ww *=ww)
+ if (nn & 1) yy *= ww;
+
+ return (n > 0) ? yy : 1.0/yy;
+ }
+
+ // optimized version of (sin(x)/x)**n with n being a _positive_ integer
+
+ KOKKOS_INLINE_FUNCTION
+ static double powsinxx(const double &x, int n) {
+ double yy,ww;
+
+ if (x == 0.0) return 1.0;
+
+ ww = sin(x)/x;
+
+ for (yy = 1.0; n != 0; n >>= 1, ww *=ww)
+ if (n & 1) yy *= ww;
+
+ return yy;
+ }
+}
+}
+
+#endif
diff --git a/src/KOKKOS/pair_lj_charmm_coul_long_kokkos.cpp b/src/KOKKOS/pair_lj_charmm_coul_long_kokkos.cpp
index c749b85f3c..3b2b13f40b 100644
--- a/src/KOKKOS/pair_lj_charmm_coul_long_kokkos.cpp
+++ b/src/KOKKOS/pair_lj_charmm_coul_long_kokkos.cpp
@@ -115,6 +115,19 @@ void PairLJCharmmCoulLongKokkos<DeviceType>::compute(int eflag_in, int vflag_in)
if (eflag || vflag) ev_setup(eflag,vflag);
else evflag = vflag_fdotr = 0;
+ // reallocate per-atom arrays if necessary
+
+ if (eflag_atom) {
+ memory->destroy_kokkos(k_eatom,eatom);
+ memory->create_kokkos(k_eatom,eatom,maxeatom,"pair:eatom");
+ d_eatom = k_eatom.view<DeviceType>();
+ }
+ if (vflag_atom) {
+ memory->destroy_kokkos(k_vatom,vatom);
+ memory->create_kokkos(k_vatom,vatom,maxvatom,6,"pair:vatom");
+ d_vatom = k_vatom.view<DeviceType>();
+ }
+
atomKK->sync(execution_space,datamask_read);
k_cutsq.template sync<DeviceType>();
k_cut_ljsq.template sync<DeviceType>();
@@ -169,6 +182,16 @@ void PairLJCharmmCoulLongKokkos<DeviceType>::compute(int eflag_in, int vflag_in)
if (vflag_fdotr) pair_virial_fdotr_compute(this);
+ if (eflag_atom) {
+ k_eatom.template modify<DeviceType>();
+ k_eatom.template sync<LMPHostType>();
+ }
+
+ if (vflag_atom) {
+ k_vatom.template modify<DeviceType>();
+ k_vatom.template sync<LMPHostType>();
+ }
+
copymode = 0;
}
diff --git a/src/KOKKOS/pair_lj_cut_coul_long_kokkos.cpp b/src/KOKKOS/pair_lj_cut_coul_long_kokkos.cpp
index 00d1561bc3..2a1a124460 100644
--- a/src/KOKKOS/pair_lj_cut_coul_long_kokkos.cpp
+++ b/src/KOKKOS/pair_lj_cut_coul_long_kokkos.cpp
@@ -68,6 +68,10 @@ PairLJCutCoulLongKokkos<DeviceType>::PairLJCutCoulLongKokkos(LAMMPS *lmp):PairLJ
template<class DeviceType>
PairLJCutCoulLongKokkos<DeviceType>::~PairLJCutCoulLongKokkos()
{
+ memory->destroy_kokkos(k_eatom,eatom);
+ memory->destroy_kokkos(k_vatom,vatom);
+ eatom = NULL;
+ vatom = NULL;
if (allocated){
memory->destroy_kokkos(k_cutsq, cutsq);
memory->destroy_kokkos(k_cut_ljsq, cut_ljsq);
@@ -100,6 +104,20 @@ void PairLJCutCoulLongKokkos<DeviceType>::compute(int eflag_in, int vflag_in)
if (eflag || vflag) ev_setup(eflag,vflag);
else evflag = vflag_fdotr = 0;
+
+ // reallocate per-atom arrays if necessary
+
+ if (eflag_atom) {
+ memory->destroy_kokkos(k_eatom,eatom);
+ memory->create_kokkos(k_eatom,eatom,maxeatom,"pair:eatom");
+ d_eatom = k_eatom.view<DeviceType>();
+ }
+ if (vflag_atom) {
+ memory->destroy_kokkos(k_vatom,vatom);
+ memory->create_kokkos(k_vatom,vatom,maxvatom,6,"pair:vatom");
+ d_vatom = k_vatom.view<DeviceType>();
+ }
+
atomKK->sync(execution_space,datamask_read);
k_cutsq.template sync<DeviceType>();
k_cut_ljsq.template sync<DeviceType>();
@@ -151,6 +169,16 @@ void PairLJCutCoulLongKokkos<DeviceType>::compute(int eflag_in, int vflag_in)
}
if (vflag_fdotr) pair_virial_fdotr_compute(this);
+
+ if (eflag_atom) {
+ k_eatom.template modify<DeviceType>();
+ k_eatom.template sync<LMPHostType>();
+ }
+
+ if (vflag_atom) {
+ k_vatom.template modify<DeviceType>();
+ k_vatom.template sync<LMPHostType>();
+ }
}
/* ----------------------------------------------------------------------
diff --git a/src/KOKKOS/pppm_kokkos.cpp b/src/KOKKOS/pppm_kokkos.cpp
new file mode 100644
index 0000000000..de9c0ae630
--- /dev/null
+++ b/src/KOKKOS/pppm_kokkos.cpp
@@ -0,0 +1,3193 @@
+/* ----------------------------------------------------------------------
+ LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
+ http://lammps.sandia.gov, Sandia National Laboratories
+ Steve Plimpton, sjplimp@sandia.gov
+
+ Copyright (2003) Sandia Corporation. Under the terms of Contract
+ DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
+ certain rights in this software. This software is distributed under
+ the GNU General Public License.
+
+ See the README file in the top-level LAMMPS directory.
+------------------------------------------------------------------------- */
+
+/* ----------------------------------------------------------------------
+ Contributing author: Stan Moore (SNL)
+------------------------------------------------------------------------- */
+
+#include <mpi.h>
+#include <string.h>
+#include <stdio.h>
+#include <stdlib.h>
+#include <math.h>
+#include "pppm_kokkos.h"
+#include "atom_kokkos.h"
+#include "comm.h"
+#include "gridcomm_kokkos.h"
+#include "neighbor.h"
+#include "force.h"
+#include "pair.h"
+#include "bond.h"
+#include "angle.h"
+#include "domain.h"
+#include "fft3d_wrap.h"
+#include "remap_wrap.h"
+#include "memory.h"
+#include "error.h"
+#include "atom_masks.h"
+
+#include "math_const.h"
+#include "math_special_kokkos.h"
+
+using namespace LAMMPS_NS;
+using namespace MathConst;
+using namespace MathSpecialKokkos;
+
+#define MAXORDER 7
+#define OFFSET 16384
+#define LARGE 10000.0
+#define SMALL 0.00001
+#define EPS_HOC 1.0e-7
+
+enum{REVERSE_RHO};
+enum{FORWARD_IK,FORWARD_IK_PERATOM};
+
+#ifdef FFT_SINGLE
+#define ZEROF 0.0f
+#define ONEF 1.0f
+#else
+#define ZEROF 0.0
+#define ONEF 1.0
+#endif
+
+/* ---------------------------------------------------------------------- */
+
+template<class DeviceType>
+PPPMKokkos<DeviceType>::PPPMKokkos(LAMMPS *lmp, int narg, char **arg) : PPPM(lmp, narg, arg)
+{
+ if (narg < 1) error->all(FLERR,"Illegal kspace_style pppm command");
+
+ atomKK = (AtomKokkos *) atom;
+ execution_space = ExecutionSpaceFromDevice<DeviceType>::space;
+ datamask_read = X_MASK | F_MASK | TYPE_MASK | Q_MASK;
+ datamask_modify = F_MASK;
+
+ pppmflag = 1;
+ group_group_enable = 0;
+ triclinic_support = 0;
+
+ accuracy_relative = fabs(force->numeric(FLERR,arg[0]));
+
+ nfactors = 3;
+ //factors = new int[nfactors];
+ factors[0] = 2;
+ factors[1] = 3;
+ factors[2] = 5;
+
+ MPI_Comm_rank(world,&me);
+ MPI_Comm_size(world,&nprocs);
+
+ //density_brick = d_vdx_brick = d_vdy_brick = d_vdz_brick = NULL;
+ //d_density_fft = NULL;
+ //d_u_brick = NULL;
+ //d_v0_brick = d_v1_brick = d_v2_brick = d_v3_brick = d_v4_brick = d_v5_brick = NULL;
+ //greensfn = NULL;
+ //d_work1 = d_work2 = NULL;
+ //vg = NULL;
+ //d_fkx = d_fky = d_fkz = NULL;
+
+
+ //gf_b = NULL;
+ //rho1d = rho_coeff = drho1d = drho_coeff = NULL;
+
+ fft1 = fft2 = NULL;
+ remap = NULL;
+ cg = NULL;
+ cg_peratom = NULL;
+
+ nmax = 0;
+ //part2grid = NULL;
+
+ peratom_allocate_flag = 0;
+
+ // define acons coefficients for estimation of kspace errors
+ // see JCP 109, pg 7698 for derivation of coefficients
+ // higher order coefficients may be computed if needed
+
+ acons = typename Kokkos::DualView<F_FLOAT[8][7],Kokkos::LayoutRight,LMPDeviceType>::t_host("pppm:acons");
+ acons(1,0) = 2.0 / 3.0;
+ acons(2,0) = 1.0 / 50.0;
+ acons(2,1) = 5.0 / 294.0;
+ acons(3,0) = 1.0 / 588.0;
+ acons(3,1) = 7.0 / 1440.0;
+ acons(3,2) = 21.0 / 3872.0;
+ acons(4,0) = 1.0 / 4320.0;
+ acons(4,1) = 3.0 / 1936.0;
+ acons(4,2) = 7601.0 / 2271360.0;
+ acons(4,3) = 143.0 / 28800.0;
+ acons(5,0) = 1.0 / 23232.0;
+ acons(5,1) = 7601.0 / 13628160.0;
+ acons(5,2) = 143.0 / 69120.0;
+ acons(5,3) = 517231.0 / 106536960.0;
+ acons(5,4) = 106640677.0 / 11737571328.0;
+ acons(6,0) = 691.0 / 68140800.0;
+ acons(6,1) = 13.0 / 57600.0;
+ acons(6,2) = 47021.0 / 35512320.0;
+ acons(6,3) = 9694607.0 / 2095994880.0;
+ acons(6,4) = 733191589.0 / 59609088000.0;
+ acons(6,5) = 326190917.0 / 11700633600.0;
+ acons(7,0) = 1.0 / 345600.0;
+ acons(7,1) = 3617.0 / 35512320.0;
+ acons(7,2) = 745739.0 / 838397952.0;
+ acons(7,3) = 56399353.0 / 12773376000.0;
+ acons(7,4) = 25091609.0 / 1560084480.0;
+ acons(7,5) = 1755948832039.0 / 36229939200000.0;
+ acons(7,6) = 4887769399.0 / 37838389248.0;
+
+ k_flag = DAT::tdual_int_scalar("PPPM:flag");
+}
+
+/* ----------------------------------------------------------------------
+ free all memory
+------------------------------------------------------------------------- */
+
+template<class DeviceType>
+PPPMKokkos<DeviceType>::~PPPMKokkos()
+{
+ if (copymode) return;
+
+ //delete [] factors;
+ deallocate();
+ if (peratom_allocate_flag) deallocate_peratom();
+ //memory->destroy(part2grid);
+ //memory->destroy(acons);
+
+ memory->destroy_kokkos(k_eatom,eatom);
+ memory->destroy_kokkos(k_vatom,vatom);
+ eatom = NULL;
+ vatom = NULL;
+}
+
+/* ----------------------------------------------------------------------
+ called once before run
+------------------------------------------------------------------------- */
+
+template<class DeviceType>
+void PPPMKokkos<DeviceType>::init()
+{
+ if (me == 0) {
+ if (screen) fprintf(screen,"PPPM initialization ...\n");
+ if (logfile) fprintf(logfile,"PPPM initialization ...\n");
+ }
+
+ // error check
+
+ if (differentiation_flag == 1)
+ error->all(FLERR,"Cannot (yet) use PPPM Kokkos with 'kspace_modify diff ad'");
+
+ triclinic_check();
+ if (domain->triclinic && slabflag)
+ error->all(FLERR,"Cannot (yet) use PPPM with triclinic box and "
+ "slab correction");
+ if (domain->dimension == 2) error->all(FLERR,
+ "Cannot use PPPM with 2d simulation");
+ if (comm->style != 0)
+ error->universe_all(FLERR,"PPPM can only currently be used with "
+ "comm_style brick");
+
+ if (!atomKK->q_flag) error->all(FLERR,"Kspace style requires atomKK attribute q");
+
+ if (slabflag == 0 && domain->nonperiodic > 0)
+ error->all(FLERR,"Cannot use nonperiodic boundaries with PPPM");
+ if (slabflag) {
+ if (domain->xperiodic != 1 || domain->yperiodic != 1 ||
+ domain->boundary[2][0] != 1 || domain->boundary[2][1] != 1)
+ error->all(FLERR,"Incorrect boundaries with slab PPPM");
+ }
+
+ if (order < 2 || order > MAXORDER) {
+ char str[128];
+ sprintf(str,"PPPM order cannot be < 2 or > than %d",MAXORDER);
+ error->all(FLERR,str);
+ }
+
+ // extract short-range Coulombic cutoff from pair style
+
+ triclinic = domain->triclinic;
+ pair_check();
+
+ int itmp = 0;
+ double *p_cutoff = (double *) force->pair->extract("cut_coul",itmp);
+ if (p_cutoff == NULL)
+ error->all(FLERR,"KSpace style is incompatible with Pair style");
+ cutoff = *p_cutoff;
+
+ // if kspace is TIP4P, extract TIP4P params from pair style
+ // bond/angle are not yet init(), so insure equilibrium request is valid
+
+ qdist = 0.0;
+
+ if (tip4pflag)
+ error->all(FLERR,"Cannot (yet) use PPPM Kokkos TIP4P");
+
+ // compute qsum & qsqsum and warn if not charge-neutral
+
+ scale = 1.0;
+ qqrd2e = force->qqrd2e;
+ qsum_qsq();
+ natoms_original = atomKK->natoms;
+
+ // set accuracy (force units) from accuracy_relative or accuracy_absolute
+
+ if (accuracy_absolute >= 0.0) accuracy = accuracy_absolute;
+ else accuracy = accuracy_relative * two_charge_force;
+
+ // free all arrays previously allocated
+
+ deallocate();
+ if (peratom_allocate_flag) deallocate_peratom();
+
+ // setup FFT grid resolution and g_ewald
+ // normally one iteration thru while loop is all that is required
+ // if grid stencil does not extend beyond neighbor proc
+ // or overlap is allowed, then done
+ // else reduce order and try again
+
+ int (*procneigh)[2] = comm->procneigh;
+
+ GridCommKokkos<DeviceType> *cgtmp = NULL;
+ int iteration = 0;
+
+ while (order >= minorder) {
+ if (iteration && me == 0)
+ error->warning(FLERR,"Reducing PPPM order b/c stencil extends "
+ "beyond nearest neighbor processor");
+
+ set_grid_global();
+ set_grid_local();
+ if (overlap_allowed) break;
+
+ cgtmp = new GridCommKokkos<DeviceType>(lmp,world,1,1,
+ nxlo_in,nxhi_in,nylo_in,nyhi_in,nzlo_in,nzhi_in,
+ nxlo_out,nxhi_out,nylo_out,nyhi_out,nzlo_out,nzhi_out,
+ procneigh[0][0],procneigh[0][1],procneigh[1][0],
+ procneigh[1][1],procneigh[2][0],procneigh[2][1]);
+ cgtmp->ghost_notify();
+ if (!cgtmp->ghost_overlap()) break;
+ delete cgtmp;
+
+ order--;
+ iteration++;
+ }
+
+ if (order < minorder) error->all(FLERR,"PPPM order < minimum allowed order");
+ if (!overlap_allowed && cgtmp->ghost_overlap())
+ error->all(FLERR,"PPPM grid stencil extends "
+ "beyond nearest neighbor processor");
+ if (cgtmp) delete cgtmp;
+
+ // adjust g_ewald
+
+ if (!gewaldflag) adjust_gewald();
+
+ // calculate the final accuracy
+
+ double estimated_accuracy = final_accuracy();
+
+ // print stats
+
+ int ngrid_max,nfft_both_max;
+ MPI_Allreduce(&ngrid,&ngrid_max,1,MPI_INT,MPI_MAX,world);
+ MPI_Allreduce(&nfft_both,&nfft_both_max,1,MPI_INT,MPI_MAX,world);
+
+ if (me == 0) {
+
+#ifdef FFT_SINGLE
+ const char fft_prec[] = "single";
+#else
+ const char fft_prec[] = "double";
+#endif
+
+ if (screen) {
+ fprintf(screen," G vector (1/distance) = %g\n",g_ewald);
+ fprintf(screen," grid = %d %d %d\n",nx_pppm,ny_pppm,nz_pppm);
+ fprintf(screen," stencil order = %d\n",order);
+ fprintf(screen," estimated absolute RMS force accuracy = %g\n",
+ estimated_accuracy);
+ fprintf(screen," estimated relative force accuracy = %g\n",
+ estimated_accuracy/two_charge_force);
+ fprintf(screen," using %s precision FFTs\n",fft_prec);
+ fprintf(screen," 3d grid and FFT values/proc = %d %d\n",
+ ngrid_max,nfft_both_max);
+ }
+ if (logfile) {
+ fprintf(logfile," G vector (1/distance) = %g\n",g_ewald);
+ fprintf(logfile," grid = %d %d %d\n",nx_pppm,ny_pppm,nz_pppm);
+ fprintf(logfile," stencil order = %d\n",order);
+ fprintf(logfile," estimated absolute RMS force accuracy = %g\n",
+ estimated_accuracy);
+ fprintf(logfile," estimated relative force accuracy = %g\n",
+ estimated_accuracy/two_charge_force);
+ fprintf(logfile," using %s precision FFTs\n",fft_prec);
+ fprintf(logfile," 3d grid and FFT values/proc = %d %d\n",
+ ngrid_max,nfft_both_max);
+ }
+ }
+
+ // allocate K-space dependent memory
+ // don't invoke allocate peratom(), will be allocated when needed
+
+ allocate();
+ cg->ghost_notify();
+ cg->setup();
+
+ // pre-compute Green's function denomiator expansion
+ // pre-compute 1d charge distribution coefficients
+
+ compute_gf_denom();
+ compute_rho_coeff();
+
+ k_rho_coeff.template modify<LMPHostType>();
+ k_rho_coeff.template sync<DeviceType>();
+
+}
+
+/* ----------------------------------------------------------------------
+ adjust PPPM coeffs, called initially and whenever volume has changed
+------------------------------------------------------------------------- */
+
+template<class DeviceType>
+void PPPMKokkos<DeviceType>::setup()
+{
+ if (triclinic) {
+ setup_triclinic();
+ return;
+ }
+
+ // perform some checks to avoid illegal boundaries with read_data
+
+ if (slabflag == 0 && domain->nonperiodic > 0)
+ error->all(FLERR,"Cannot use nonperiodic boundaries with PPPM");
+ if (slabflag) {
+ if (domain->xperiodic != 1 || domain->yperiodic != 1 ||
+ domain->boundary[2][0] != 1 || domain->boundary[2][1] != 1)
+ error->all(FLERR,"Incorrect boundaries with slab PPPM");
+ }
+
+ int i,j,k,n;
+ double *prd;
+
+ // volume-dependent factors
+ // adjust z dimension for 2d slab PPPM
+ // z dimension for 3d PPPM is zprd since slab_volfactor = 1.0
+
+ if (triclinic == 0) prd = domain->prd;
+ else prd = domain->prd_lamda;
+
+ double xprd = prd[0];
+ double yprd = prd[1];
+ double zprd = prd[2];
+ double zprd_slab = zprd*slab_volfactor;
+ volume = xprd * yprd * zprd_slab;
+
+ delxinv = nx_pppm/xprd;
+ delyinv = ny_pppm/yprd;
+ delzinv = nz_pppm/zprd_slab;
+
+ delvolinv = delxinv*delyinv*delzinv;
+
+ unitkx = (MY_2PI/xprd);
+ unitky = (MY_2PI/yprd);
+ unitkz = (MY_2PI/zprd_slab);
+
+ // d_fkx,d_fky,d_fkz for my FFT grid pts
+
+ copymode = 1;
+ Kokkos::parallel_for(Kokkos::RangePolicy<DeviceType, TagPPPM_setup1>(nxlo_fft,nxhi_fft+1),*this);
+ DeviceType::fence();
+ copymode = 0;
+
+ copymode = 1;
+ Kokkos::parallel_for(Kokkos::RangePolicy<DeviceType, TagPPPM_setup2>(nylo_fft,nyhi_fft+1),*this);
+ DeviceType::fence();
+ copymode = 0;
+
+ copymode = 1;
+ Kokkos::parallel_for(Kokkos::RangePolicy<DeviceType, TagPPPM_setup3>(nzlo_fft,nzhi_fft+1),*this);
+ DeviceType::fence();
+ copymode = 0;
+
+ // virial coefficients
+
+ double sqk,vterm;
+
+ // merge three outer loops into one for better threading
+
+ numz_fft = nzhi_fft-nzlo_fft + 1;
+ numy_fft = nyhi_fft-nylo_fft + 1;
+ numx_fft = nxhi_fft-nxlo_fft + 1;
+ const int inum_fft = numz_fft*numy_fft*numx_fft;
+
+ copymode = 1;
+ Kokkos::parallel_for(Kokkos::RangePolicy<DeviceType, TagPPPM_setup4>(0,inum_fft),*this);
+ DeviceType::fence();
+ copymode = 0;
+
+ compute_gf_ik();
+}
+
+template<class DeviceType>
+KOKKOS_INLINE_FUNCTION
+void PPPMKokkos<DeviceType>::operator()(TagPPPM_setup1, const int &i) const
+{
+ double per = i - nx_pppm*(2*i/nx_pppm);
+ d_fkx[i-nxlo_fft] = unitkx*per;
+}
+
+template<class DeviceType>
+KOKKOS_INLINE_FUNCTION
+void PPPMKokkos<DeviceType>::operator()(TagPPPM_setup2, const int &i) const
+{
+ double per = i - ny_pppm*(2*i/ny_pppm);
+ d_fky[i-nylo_fft] = unitky*per;
+}
+
+template<class DeviceType>
+KOKKOS_INLINE_FUNCTION
+void PPPMKokkos<DeviceType>::operator()(TagPPPM_setup3, const int &i) const
+{
+ double per = i - nz_pppm*(2*i/nz_pppm);
+ d_fkz[i-nzlo_fft] = unitkz*per;
+}
+
+template<class DeviceType>
+KOKKOS_INLINE_FUNCTION
+void PPPMKokkos<DeviceType>::operator()(TagPPPM_setup4, const int &n) const
+{
+ const int k = n/(numy_fft*numx_fft);
+ const int j = (n - k*numy_fft*numx_fft) / numx_fft;
+ const int i = n - k*numy_fft*numx_fft - j*numx_fft;
+ const double sqk = d_fkx[i]*d_fkx[i] + d_fky[j]*d_fky[j] + d_fkz[k]*d_fkz[k];
+ if (sqk == 0.0) {
+ d_vg(n,0) = 0.0;
+ d_vg(n,1) = 0.0;
+ d_vg(n,2) = 0.0;
+ d_vg(n,3) = 0.0;
+ d_vg(n,4) = 0.0;
+ d_vg(n,5) = 0.0;
+ } else {
+ const double vterm = -2.0 * (1.0/sqk + 0.25/(g_ewald*g_ewald));
+ d_vg(n,0) = 1.0 + vterm*d_fkx[i]*d_fkx[i];
+ d_vg(n,1) = 1.0 + vterm*d_fky[j]*d_fky[j];
+ d_vg(n,2) = 1.0 + vterm*d_fkz[k]*d_fkz[k];
+ d_vg(n,3) = vterm*d_fkx[i]*d_fky[j];
+ d_vg(n,4) = vterm*d_fkx[i]*d_fkz[k];
+ d_vg(n,5) = vterm*d_fky[j]*d_fkz[k];
+ }
+}
+
+/* ----------------------------------------------------------------------
+ adjust PPPM coeffs, called initially and whenever volume has changed
+ for a triclinic system
+------------------------------------------------------------------------- */
+
+template<class DeviceType>
+void PPPMKokkos<DeviceType>::setup_triclinic()
+{
+// int i,j,k,n;
+// double *prd;
+//
+// // volume-dependent factors
+// // adjust z dimension for 2d slab PPPM
+// // z dimension for 3d PPPM is zprd since slab_volfactor = 1.0
+//
+// prd = domain->prd;
+//
+// double xprd = prd[0];
+// double yprd = prd[1];
+// double zprd = prd[2];
+// double zprd_slab = zprd*slab_volfactor;
+// volume = xprd * yprd * zprd_slab;
+//
+// // use lamda (0-1) coordinates
+//
+// delxinv = nx_pppm;
+// delyinv = ny_pppm;
+// delzinv = nz_pppm;
+// delvolinv = delxinv*delyinv*delzinv/volume;
+//
+// // d_fkx,d_fky,d_fkz for my FFT grid pts
+//
+// double per_i,per_j,per_k;
+//
+// n = 0;
+// for (k = nzlo_fft; k <= nzhi_fft; k++) { // parallel_for
+// per_k = k - nz_pppm*(2*k/nz_pppm);
+// for (j = nylo_fft; j <= nyhi_fft; j++) {
+// per_j = j - ny_pppm*(2*j/ny_pppm);
+// for (i = nxlo_fft; i <= nxhi_fft; i++) {
+// per_i = i - nx_pppm*(2*i/nx_pppm);
+//
+// double unitk_lamda[3];
+// unitk_lamda[0] = 2.0*MY_PI*per_i;
+// unitk_lamda[1] = 2.0*MY_PI*per_j;
+// unitk_lamda[2] = 2.0*MY_PI*per_k;
+// x2lamdaT(&unitk_lamda[0],&unitk_lamda[0]);
+// d_fkx[n] = unitk_lamda[0];
+// d_fky[n] = unitk_lamda[1];
+// d_fkz[n] = unitk_lamda[2];
+// n++;
+// }
+// }
+// }
+//
+// // virial coefficients
+//
+// double sqk,vterm;
+//
+// for (n = 0; n < nfft; n++) { // parallel_for
+// sqk = d_fkx[n]*d_fkx[n] + d_fky[n]*d_fky[n] + d_fkz[n]*d_fkz[n];
+// if (sqk == 0.0) {
+// d_vg(n,0) = 0.0;
+// d_vg(n,1) = 0.0;
+// d_vg(n,2) = 0.0;
+// d_vg(n,3) = 0.0;
+// d_vg(n,4) = 0.0;
+// d_vg(n,5) = 0.0;
+// } else {
+// vterm = -2.0 * (1.0/sqk + 0.25/(g_ewald*g_ewald));
+// d_vg(n,0) = 1.0 + vterm*d_fkx[n]*d_fkx[n];
+// d_vg(n,1) = 1.0 + vterm*d_fky[n]*d_fky[n];
+// d_vg(n,2) = 1.0 + vterm*d_fkz[n]*d_fkz[n];
+// d_vg(n,3) = vterm*d_fkx[n]*d_fky[n];
+// d_vg(n,4) = vterm*d_fkx[n]*d_fkz[n];
+// d_vg(n,5) = vterm*d_fky[n]*d_fkz[n];
+// }
+// }
+//
+// compute_gf_ik_triclinic();
+}
+
+/* ----------------------------------------------------------------------
+ reset local grid arrays and communication stencils
+ called by fix balance b/c it changed sizes of processor sub-domains
+------------------------------------------------------------------------- */
+
+template<class DeviceType>
+void PPPMKokkos<DeviceType>::setup_grid()
+{
+ // free all arrays previously allocated
+
+ deallocate();
+ if (peratom_allocate_flag) deallocate_peratom();
+
+ // reset portion of global grid that each proc owns
+
+ set_grid_local();
+
+ // reallocate K-space dependent memory
+ // check if grid communication is now overlapping if not allowed
+ // don't invoke allocate peratom(), will be allocated when needed
+
+ allocate();
+
+ cg->ghost_notify();
+ if (overlap_allowed == 0 && cg->ghost_overlap())
+ error->all(FLERR,"PPPM grid stencil extends "
+ "beyond nearest neighbor processor");
+ cg->setup();
+
+ // pre-compute Green's function denomiator expansion
+ // pre-compute 1d charge distribution coefficients
+
+ compute_gf_denom();
+ compute_rho_coeff();
+
+ // pre-compute volume-dependent coeffs
+
+ setup();
+}
+
+/* ----------------------------------------------------------------------
+ compute the PPPM long-range force, energy, virial
+------------------------------------------------------------------------- */
+
+template<class DeviceType>
+void PPPMKokkos<DeviceType>::compute(int eflag, int vflag)
+{
+ int i,j;
+
+ // set energy/virial flags
+ // invoke allocate_peratom() if needed for first time
+
+ if (eflag || vflag) ev_setup(eflag,vflag);
+ else evflag = evflag_atom = eflag_global = vflag_global =
+ eflag_atom = vflag_atom = 0;
+
+ // reallocate per-atom arrays if necessary
+
+ if (eflag_atom) {
+ memory->destroy_kokkos(k_eatom,eatom);
+ memory->create_kokkos(k_eatom,eatom,maxeatom,"pair:eatom");
+ d_eatom = k_eatom.view<DeviceType>();
+ }
+ if (vflag_atom) {
+ memory->destroy_kokkos(k_vatom,vatom);
+ memory->create_kokkos(k_vatom,vatom,maxvatom,6,"pair:vatom");
+ d_vatom = k_vatom.view<DeviceType>();
+ }
+
+ if (evflag_atom && !peratom_allocate_flag) {
+ allocate_peratom();
+ cg_peratom->ghost_notify();
+ cg_peratom->setup();
+ }
+
+ x = atomKK->k_x.view<DeviceType>();
+ f = atomKK->k_f.view<DeviceType>();
+ q = atomKK->k_q.view<DeviceType>();
+
+ atomKK->sync(execution_space,datamask_read);
+ atomKK->modified(execution_space,datamask_modify);
+
+ //nlocal = atomKK->nlocal;
+ //nall = atomKK->nlocal + atomKK->nghost;
+ //newton_pair = force->newton_pair;
+
+ // if atomKK count has changed, update qsum and qsqsum
+
+ if (atomKK->natoms != natoms_original) {
+ qsum_qsq();
+ natoms_original = atomKK->natoms;
+ }
+
+ // return if there are no charges
+
+ if (qsqsum == 0.0) return;
+
+ // convert atoms from box to lamda coords
+
+ if (triclinic == 0) {
+ boxlo[0] = domain->boxlo[0];
+ boxlo[1] = domain->boxlo[1];
+ boxlo[2] = domain->boxlo[2];
+ } else {
+ boxlo[0] = domain->boxlo_lamda[0];
+ boxlo[1] = domain->boxlo_lamda[1];
+ boxlo[2] = domain->boxlo_lamda[2];
+ domain->x2lamda(atomKK->nlocal);
+ }
+
+ // extend size of per-atomKK arrays if necessary
+
+ if (atomKK->nmax > nmax) {
+ //memory->destroy(part2grid);
+ nmax = atomKK->nmax;
+ //memory->create(part2grid,nmax,3,"pppm:part2grid");
+ d_part2grid = typename AT::t_int_1d_3("pppm:part2grid",nmax);
+ d_rho1d = typename AT::t_FFT_SCALAR_2d_3("pppm:rho1d",nmax,order/2+order/2+1);
+ }
+
+ // find grid points for all my particles
+ // map my particle charge onto my local 3d density grid
+
+ particle_map();
+ make_rho();
+
+ // all procs communicate density values from their ghost cells
+ // to fully sum contribution in their 3d bricks
+ // remap from 3d decomposition to FFT decomposition
+
+ cg->reverse_comm(this,REVERSE_RHO);
+ brick2fft();
+
+ // compute potential gradient on my FFT grid and
+ // portion of e_long on this proc's FFT grid
+ // return gradients (electric fields) in 3d brick decomposition
+ // also performs per-atomKK calculations via poisson_peratom()
+
+ poisson();
+
+ // all procs communicate E-field values
+ // to fill ghost cells surrounding their 3d bricks
+
+ cg->forward_comm(this,FORWARD_IK);
+
+ // extra per-atomKK energy/virial communication
+
+ if (evflag_atom)
+ cg_peratom->forward_comm(this,FORWARD_IK_PERATOM);
+
+ // calculate the force on my particles
+
+ fieldforce();
+
+ // extra per-atomKK energy/virial communication
+
+ if (evflag_atom) fieldforce_peratom();
+
+ // sum global energy across procs and add in volume-dependent term
+
+ qscale = qqrd2e * scale;
+
+ if (eflag_global) {
+ double energy_all;
+ MPI_Allreduce(&energy,&energy_all,1,MPI_DOUBLE,MPI_SUM,world);
+ energy = energy_all;
+
+ energy *= 0.5*volume;
+ energy -= g_ewald*qsqsum/MY_PIS +
+ MY_PI2*qsum*qsum / (g_ewald*g_ewald*volume);
+ energy *= qscale;
+ }
+
+ // sum global virial across procs
+
+ if (vflag_global) {
+ double virial_all[6];
+ MPI_Allreduce(virial,virial_all,6,MPI_DOUBLE,MPI_SUM,world);
+ for (i = 0; i < 6; i++) virial[i] = 0.5*qscale*volume*virial_all[i];
+ }
+
+ // per-atomKK energy/virial
+ // energy includes self-energy correction
+ // notal accounts for TIP4P tallying d_eatom/vatom for ghost atoms
+
+ if (evflag_atom) {
+ int nlocal = atomKK->nlocal;
+ int ntotal = nlocal;
+ //if (tip4pflag) ntotal += atomKK->nghost;
+
+ if (eflag_atom) {
+ copymode = 1;
+ Kokkos::parallel_for(Kokkos::RangePolicy<DeviceType, TagPPPM_self1>(0,nlocal),*this);
+ DeviceType::fence();
+ copymode = 0;
+ //for (i = nlocal; i < ntotal; i++) d_eatom[i] *= 0.5*qscale;
+ }
+
+ if (vflag_atom) {
+ copymode = 1;
+ Kokkos::parallel_for(Kokkos::RangePolicy<DeviceType, TagPPPM_self2>(0,ntotal),*this);
+ DeviceType::fence();
+ copymode = 0;
+ }
+ }
+
+ // 2d slab correction
+
+ if (slabflag == 1) slabcorr();
+
+ // convert atoms back from lamda to box coords
+
+ if (triclinic) domain->lamda2x(atomKK->nlocal);
+
+ if (eflag_atom) {
+ k_eatom.template modify<DeviceType>();
+ k_eatom.template sync<LMPHostType>();
+ }
+
+ if (vflag_atom) {
+ k_vatom.template modify<DeviceType>();
+ k_vatom.template sync<LMPHostType>();
+ }
+}
+
+template<class DeviceType>
+KOKKOS_INLINE_FUNCTION
+void PPPMKokkos<DeviceType>::operator()(TagPPPM_self1, const int &i) const
+{
+ d_eatom[i] *= 0.5;
+ d_eatom[i] -= g_ewald*q[i]*q[i]/MY_PIS + MY_PI2*q[i]*qsum /
+ (g_ewald*g_ewald*volume);
+ d_eatom[i] *= qscale;
+}
+
+template<class DeviceType>
+KOKKOS_INLINE_FUNCTION
+void PPPMKokkos<DeviceType>::operator()(TagPPPM_self2, const int &i) const
+{
+ for (int j = 0; j < 6; j++) d_vatom(i,j) *= 0.5*qscale;
+}
+
+/* ----------------------------------------------------------------------
+ allocate memory that depends on # of K-vectors and order
+------------------------------------------------------------------------- */
+
+template<class DeviceType>
+void PPPMKokkos<DeviceType>::allocate()
+{
+ d_density_brick = typename AT::t_FFT_SCALAR_3d("pppm:density_brick",nzhi_out-nzlo_out+1,nyhi_out-nylo_out+1,nxhi_out-nxlo_out+1);
+
+ memory->create_kokkos(k_density_fft,density_fft,nfft_both,"pppm:d_density_fft");
+ d_density_fft = k_density_fft.view<DeviceType>();
+
+ d_greensfn = typename AT::t_float_1d("pppm:greensfn",nfft_both);
+ memory->create_kokkos(k_work1,work1,2*nfft_both,"pppm:work1");
+ memory->create_kokkos(k_work2,work2,2*nfft_both,"pppm:work2");
+ d_work1 = k_work1.view<DeviceType>();
+ d_work2 = k_work2.view<DeviceType>();
+ d_vg = typename AT::t_virial_array("pppm:vg",nfft_both);
+
+ if (triclinic == 0) {
+ d_fkx = typename AT::t_float_1d("pppm:d_fkx",nxhi_fft-nxlo_fft+1);
+ d_fky = typename AT::t_float_1d("pppm:d_fky",nyhi_fft-nylo_fft+1);
+ d_fkz = typename AT::t_float_1d("pppm:d_fkz",nzhi_fft-nzlo_fft+1);
+ } else {
+ d_fkx = typename AT::t_float_1d("pppm:d_fkx",nfft_both);
+ d_fky = typename AT::t_float_1d("pppm:d_fky",nfft_both);
+ d_fkz = typename AT::t_float_1d("pppm:d_fkz",nfft_both);
+ }
+
+ d_vdx_brick = typename AT::t_FFT_SCALAR_3d("pppm:d_vdx_brick",nzhi_out-nzlo_out+1,nyhi_out-nylo_out+1,nxhi_out-nxlo_out+1);
+ d_vdy_brick = typename AT::t_FFT_SCALAR_3d("pppm:d_vdy_brick",nzhi_out-nzlo_out+1,nyhi_out-nylo_out+1,nxhi_out-nxlo_out+1);
+ d_vdz_brick = typename AT::t_FFT_SCALAR_3d("pppm:d_vdz_brick",nzhi_out-nzlo_out+1,nyhi_out-nylo_out+1,nxhi_out-nxlo_out+1);
+
+ // summation coeffs
+
+ order_allocated = order;
+ k_gf_b = typename DAT::tdual_float_1d("pppm:gf_b",order);
+ d_gf_b = k_gf_b.view<DeviceType>();
+ d_rho1d = typename AT::t_FFT_SCALAR_2d_3("pppm:rho1d",nmax,order/2+order/2+1);
+ k_rho_coeff = DAT::tdual_FFT_SCALAR_2d("pppm:rho_coeff",order,order/2-(1-order)/2+1);
+ d_rho_coeff = k_rho_coeff.view<DeviceType>();
+ h_rho_coeff = k_rho_coeff.h_view;
+
+ // create 2 FFTs and a Remap
+ // 1st FFT keeps data in FFT decompostion
+ // 2nd FFT returns data in 3d brick decomposition
+ // remap takes data from 3d brick to FFT decomposition
+
+ int tmp;
+
+ fft1 = new FFT3d(lmp,world,nx_pppm,ny_pppm,nz_pppm,
+ nxlo_fft,nxhi_fft,nylo_fft,nyhi_fft,nzlo_fft,nzhi_fft,
+ nxlo_fft,nxhi_fft,nylo_fft,nyhi_fft,nzlo_fft,nzhi_fft,
+ 0,0,&tmp,collective_flag);
+
+ fft2 = new FFT3d(lmp,world,nx_pppm,ny_pppm,nz_pppm,
+ nxlo_fft,nxhi_fft,nylo_fft,nyhi_fft,nzlo_fft,nzhi_fft,
+ nxlo_in,nxhi_in,nylo_in,nyhi_in,nzlo_in,nzhi_in,
+ 0,0,&tmp,collective_flag);
+ remap = new Remap(lmp,world,
+ nxlo_in,nxhi_in,nylo_in,nyhi_in,nzlo_in,nzhi_in,
+ nxlo_fft,nxhi_fft,nylo_fft,nyhi_fft,nzlo_fft,nzhi_fft,
+ 1,0,0,FFT_PRECISION,collective_flag);
+
+ // create ghost grid object for rho and electric field communication
+
+ int (*procneigh)[2] = comm->procneigh;
+
+ cg = new GridCommKokkos<DeviceType>(lmp,world,3,1,
+ nxlo_in,nxhi_in,nylo_in,nyhi_in,nzlo_in,nzhi_in,
+ nxlo_out,nxhi_out,nylo_out,nyhi_out,nzlo_out,nzhi_out,
+ procneigh[0][0],procneigh[0][1],procneigh[1][0],
+ procneigh[1][1],procneigh[2][0],procneigh[2][1]);
+}
+
+/* ----------------------------------------------------------------------
+ deallocate memory that depends on # of K-vectors and order
+------------------------------------------------------------------------- */
+
+template<class DeviceType>
+void PPPMKokkos<DeviceType>::deallocate()
+{
+ memory->destroy_kokkos(d_density_fft,density_fft);
+ density_fft = NULL;
+ memory->destroy_kokkos(d_greensfn,greensfn);
+ greensfn = NULL;
+ memory->destroy_kokkos(d_work1,work1);
+ work1 = NULL;
+ memory->destroy_kokkos(d_work2,work2);
+ work2 = NULL;
+
+ delete fft1;
+ fft1 = NULL;
+ delete fft2;
+ fft2 = NULL;
+ delete remap;
+ remap = NULL;
+ delete cg;
+ cg = NULL;
+}
+
+/* ----------------------------------------------------------------------
+ allocate per-atomKK memory that depends on # of K-vectors and order
+------------------------------------------------------------------------- */
+
+template<class DeviceType>
+void PPPMKokkos<DeviceType>::allocate_peratom()
+{
+ peratom_allocate_flag = 1;
+
+ d_u_brick = typename AT::t_FFT_SCALAR_3d("pppm:u_brick",nzhi_out-nzlo_out+1,nyhi_out-nylo_out+1,nxhi_out-nxlo_out+1);
+
+ d_v0_brick = typename AT::t_FFT_SCALAR_3d("pppm:d_v0_brick",nzhi_out-nzlo_out+1,nyhi_out-nylo_out+1,nxhi_out-nxlo_out+1);
+ d_v1_brick = typename AT::t_FFT_SCALAR_3d("pppm:d_v1_brick",nzhi_out-nzlo_out+1,nyhi_out-nylo_out+1,nxhi_out-nxlo_out+1);
+ d_v2_brick = typename AT::t_FFT_SCALAR_3d("pppm:d_v2_brick",nzhi_out-nzlo_out+1,nyhi_out-nylo_out+1,nxhi_out-nxlo_out+1);
+ d_v3_brick = typename AT::t_FFT_SCALAR_3d("pppm:d_v3_brick",nzhi_out-nzlo_out+1,nyhi_out-nylo_out+1,nxhi_out-nxlo_out+1);
+ d_v4_brick = typename AT::t_FFT_SCALAR_3d("pppm:d_v4_brick",nzhi_out-nzlo_out+1,nyhi_out-nylo_out+1,nxhi_out-nxlo_out+1);
+ d_v5_brick = typename AT::t_FFT_SCALAR_3d("pppm:d_v5_brick",nzhi_out-nzlo_out+1,nyhi_out-nylo_out+1,nxhi_out-nxlo_out+1);
+
+
+ // create ghost grid object for rho and electric field communication
+
+ int (*procneigh)[2] = comm->procneigh;
+
+ cg_peratom =
+ new GridCommKokkos<DeviceType>(lmp,world,7,1,
+ nxlo_in,nxhi_in,nylo_in,nyhi_in,nzlo_in,nzhi_in,
+ nxlo_out,nxhi_out,nylo_out,nyhi_out,nzlo_out,nzhi_out,
+ procneigh[0][0],procneigh[0][1],procneigh[1][0],
+ procneigh[1][1],procneigh[2][0],procneigh[2][1]);
+}
+
+/* ----------------------------------------------------------------------
+ deallocate per-atomKK memory that depends on # of K-vectors and order
+------------------------------------------------------------------------- */
+
+template<class DeviceType>
+void PPPMKokkos<DeviceType>::deallocate_peratom()
+{
+ peratom_allocate_flag = 0;
+
+ delete cg_peratom;
+ cg_peratom = NULL;
+}
+
+/* ----------------------------------------------------------------------
+ set global size of PPPM grid = nx,ny,nz_pppm
+ used for charge accumulation, FFTs, and electric field interpolation
+------------------------------------------------------------------------- */
+
+template<class DeviceType>
+void PPPMKokkos<DeviceType>::set_grid_global()
+{
+ // use xprd,yprd,zprd (even if triclinic, and then scale later)
+ // adjust z dimension for 2d slab PPPM
+ // 3d PPPM just uses zprd since slab_volfactor = 1.0
+
+ double xprd = domain->xprd;
+ double yprd = domain->yprd;
+ double zprd = domain->zprd;
+ double zprd_slab = zprd*slab_volfactor;
+
+ // make initial g_ewald estimate
+ // based on desired accuracy and real space cutoff
+ // fluid-occupied volume used to estimate real-space error
+ // zprd used rather than zprd_slab
+
+ double h;
+ bigint natoms = atomKK->natoms;
+
+ if (!gewaldflag) {
+ if (accuracy <= 0.0)
+ error->all(FLERR,"KSpace accuracy must be > 0");
+ g_ewald = accuracy*sqrt(natoms*cutoff*xprd*yprd*zprd) / (2.0*q2);
+ if (g_ewald >= 1.0) g_ewald = (1.35 - 0.15*log(accuracy))/cutoff;
+ else g_ewald = sqrt(-log(g_ewald)) / cutoff;
+ }
+
+ // set optimal nx_pppm,ny_pppm,nz_pppm based on order and accuracy
+ // nz_pppm uses extended zprd_slab instead of zprd
+ // reduce it until accuracy target is met
+
+ if (!gridflag) {
+
+ double err;
+ h_x = h_y = h_z = 1.0/g_ewald;
+
+ nx_pppm = static_cast<int> (xprd/h_x) + 1;
+ ny_pppm = static_cast<int> (yprd/h_y) + 1;
+ nz_pppm = static_cast<int> (zprd_slab/h_z) + 1;
+
+ err = estimate_ik_error(h_x,xprd,natoms);
+ while (err > accuracy) {
+ err = estimate_ik_error(h_x,xprd,natoms);
+ nx_pppm++;
+ h_x = xprd/nx_pppm;
+ }
+
+ err = estimate_ik_error(h_y,yprd,natoms);
+ while (err > accuracy) {
+ err = estimate_ik_error(h_y,yprd,natoms);
+ ny_pppm++;
+ h_y = yprd/ny_pppm;
+ }
+
+ err = estimate_ik_error(h_z,zprd_slab,natoms);
+ while (err > accuracy) {
+ err = estimate_ik_error(h_z,zprd_slab,natoms);
+ nz_pppm++;
+ h_z = zprd_slab/nz_pppm;
+ }
+
+ // scale grid for triclinic skew
+
+ if (triclinic) {
+ double tmp[3];
+ tmp[0] = nx_pppm/xprd;
+ tmp[1] = ny_pppm/yprd;
+ tmp[2] = nz_pppm/zprd;
+ lamda2xT(&tmp[0],&tmp[0]);
+ nx_pppm = static_cast<int>(tmp[0]) + 1;
+ ny_pppm = static_cast<int>(tmp[1]) + 1;
+ nz_pppm = static_cast<int>(tmp[2]) + 1;
+ }
+ }
+
+ // boost grid size until it is factorable
+
+ while (!factorable(nx_pppm)) nx_pppm++;
+ while (!factorable(ny_pppm)) ny_pppm++;
+ while (!factorable(nz_pppm)) nz_pppm++;
+
+ if (triclinic == 0) {
+ h_x = xprd/nx_pppm;
+ h_y = yprd/ny_pppm;
+ h_z = zprd_slab/nz_pppm;
+ } else {
+ double tmp[3];
+ tmp[0] = nx_pppm;
+ tmp[1] = ny_pppm;
+ tmp[2] = nz_pppm;
+ x2lamdaT(&tmp[0],&tmp[0]);
+ h_x = 1.0/tmp[0];
+ h_y = 1.0/tmp[1];
+ h_z = 1.0/tmp[2];
+ }
+
+ if (nx_pppm >= OFFSET || ny_pppm >= OFFSET || nz_pppm >= OFFSET)
+ error->all(FLERR,"PPPM grid is too large");
+}
+
+/* ----------------------------------------------------------------------
+ check if all factors of n are in list of factors
+ return 1 if yes, 0 if no
+------------------------------------------------------------------------- */
+
+template<class DeviceType>
+int PPPMKokkos<DeviceType>::factorable(int n)
+{
+ int i;
+
+ while (n > 1) {
+ for (i = 0; i < nfactors; i++) {
+ if (n % factors[i] == 0) {
+ n /= factors[i];
+ break;
+ }
+ }
+ if (i == nfactors) return 0;
+ }
+
+ return 1;
+}
+
+/* ----------------------------------------------------------------------
+ compute estimated kspace force error
+------------------------------------------------------------------------- */
+
+template<class DeviceType>
+double PPPMKokkos<DeviceType>::compute_df_kspace()
+{
+ double xprd = domain->xprd;
+ double yprd = domain->yprd;
+ double zprd = domain->zprd;
+ double zprd_slab = zprd*slab_volfactor;
+ bigint natoms = atomKK->natoms;
+ double df_kspace = 0.0;
+ double lprx = estimate_ik_error(h_x,xprd,natoms);
+ double lpry = estimate_ik_error(h_y,yprd,natoms);
+ double lprz = estimate_ik_error(h_z,zprd_slab,natoms);
+ df_kspace = sqrt(lprx*lprx + lpry*lpry + lprz*lprz) / sqrt(3.0);
+ return df_kspace;
+}
+
+/* ----------------------------------------------------------------------
+ estimate kspace force error for ik method
+------------------------------------------------------------------------- */
+
+template<class DeviceType>
+double PPPMKokkos<DeviceType>::estimate_ik_error(double h, double prd, bigint natoms)
+{
+ double sum = 0.0;
+ for (int m = 0; m < order; m++)
+ sum += acons(order,m) * pow(h*g_ewald,2.0*m);
+ double value = q2 * pow(h*g_ewald,(double)order) *
+ sqrt(g_ewald*prd*sqrt(MY_2PI)*sum/natoms) / (prd*prd);
+
+ return value;
+}
+
+/* ----------------------------------------------------------------------
+ adjust the g_ewald parameter to near its optimal value
+ using a Newton-Raphson solver
+------------------------------------------------------------------------- */
+
+template<class DeviceType>
+void PPPMKokkos<DeviceType>::adjust_gewald()
+{
+ double dx;
+
+ for (int i = 0; i < LARGE; i++) {
+ dx = newton_raphson_f() / derivf();
+ g_ewald -= dx;
+ if (fabs(newton_raphson_f()) < SMALL) return;
+ }
+
+ char str[128];
+ sprintf(str, "Could not compute g_ewald");
+ error->all(FLERR, str);
+}
+
+/* ----------------------------------------------------------------------
+ calculate f(x) using Newton-Raphson solver
+------------------------------------------------------------------------- */
+
+template<class DeviceType>
+double PPPMKokkos<DeviceType>::newton_raphson_f()
+{
+ double xprd = domain->xprd;
+ double yprd = domain->yprd;
+ double zprd = domain->zprd;
+ bigint natoms = atomKK->natoms;
+
+ double df_rspace = 2.0*q2*exp(-g_ewald*g_ewald*cutoff*cutoff) /
+ sqrt(natoms*cutoff*xprd*yprd*zprd);
+
+ double df_kspace = compute_df_kspace();
+
+ return df_rspace - df_kspace;
+}
+
+/* ----------------------------------------------------------------------
+ calculate numerical derivative f'(x) using forward difference
+ [f(x + h) - f(x)] / h
+------------------------------------------------------------------------- */
+
+template<class DeviceType>
+double PPPMKokkos<DeviceType>::derivf()
+{
+ double h = 0.000001; //Derivative step-size
+ double df,f1,f2,g_ewald_old;
+
+ f1 = newton_raphson_f();
+ g_ewald_old = g_ewald;
+ g_ewald += h;
+ f2 = newton_raphson_f();
+ g_ewald = g_ewald_old;
+ df = (f2 - f1)/h;
+
+ return df;
+}
+
+/* ----------------------------------------------------------------------
+ calculate the final estimate of the accuracy
+------------------------------------------------------------------------- */
+
+template<class DeviceType>
+double PPPMKokkos<DeviceType>::final_accuracy()
+{
+ double xprd = domain->xprd;
+ double yprd = domain->yprd;
+ double zprd = domain->zprd;
+ bigint natoms = atomKK->natoms;
+
+ double df_kspace = compute_df_kspace();
+ double q2_over_sqrt = q2 / sqrt(natoms*cutoff*xprd*yprd*zprd);
+ double df_rspace = 2.0 * q2_over_sqrt * exp(-g_ewald*g_ewald*cutoff*cutoff);
+ double df_table = estimate_table_accuracy(q2_over_sqrt,df_rspace);
+ double estimated_accuracy = sqrt(df_kspace*df_kspace + df_rspace*df_rspace +
+ df_table*df_table);
+
+ return estimated_accuracy;
+}
+
+/* ----------------------------------------------------------------------
+ set local subset of PPPM/FFT grid that I own
+ n xyz lo/hi in = 3d brick that I own (inclusive)
+ n xyz lo/hi out = 3d brick + ghost cells in 6 directions (inclusive)
+ n xyz lo/hi fft = FFT columns that I own (all of x dim, 2d decomp in yz)
+------------------------------------------------------------------------- */
+
+template<class DeviceType>
+void PPPMKokkos<DeviceType>::set_grid_local()
+{
+ // global indices of PPPM grid range from 0 to N-1
+ // nlo_in,nhi_in = lower/upper limits of the 3d sub-brick of
+ // global PPPM grid that I own without ghost cells
+ // for slab PPPM, assign z grid as if it were not extended
+
+ nxlo_in = static_cast<int> (comm->xsplit[comm->myloc[0]] * nx_pppm);
+ nxhi_in = static_cast<int> (comm->xsplit[comm->myloc[0]+1] * nx_pppm) - 1;
+
+ nylo_in = static_cast<int> (comm->ysplit[comm->myloc[1]] * ny_pppm);
+ nyhi_in = static_cast<int> (comm->ysplit[comm->myloc[1]+1] * ny_pppm) - 1;
+
+ nzlo_in = static_cast<int>
+ (comm->zsplit[comm->myloc[2]] * nz_pppm/slab_volfactor);
+ nzhi_in = static_cast<int>
+ (comm->zsplit[comm->myloc[2]+1] * nz_pppm/slab_volfactor) - 1;
+
+ // nlower,nupper = stencil size for mapping particles to PPPM grid
+
+ nlower = -(order-1)/2;
+ nupper = order/2;
+
+ // shift values for particle <-> grid mapping
+ // add/subtract OFFSET to avoid int(-0.75) = 0 when want it to be -1
+
+ if (order % 2) shift = OFFSET + 0.5;
+ else shift = OFFSET;
+ if (order % 2) shiftone = 0.0;
+ else shiftone = 0.5;
+
+ // nlo_out,nhi_out = lower/upper limits of the 3d sub-brick of
+ // global PPPM grid that my particles can contribute charge to
+ // effectively nlo_in,nhi_in + ghost cells
+ // nlo,nhi = global coords of grid pt to "lower left" of smallest/largest
+ // position a particle in my box can be at
+ // dist[3] = particle position bound = subbox + skin/2.0 + qdist
+ // qdist = offset due to TIP4P fictitious charge
+ // convert to triclinic if necessary
+ // nlo_out,nhi_out = nlo,nhi + stencil size for particle mapping
+ // for slab PPPM, assign z grid as if it were not extended
+
+ double *prd,*sublo,*subhi;
+
+ if (triclinic == 0) {
+ prd = domain->prd;
+ boxlo[0] = domain->boxlo[0];
+ boxlo[1] = domain->boxlo[1];
+ boxlo[2] = domain->boxlo[2];
+ sublo = domain->sublo;
+ subhi = domain->subhi;
+ } else {
+ prd = domain->prd_lamda;
+ boxlo[0] = domain->boxlo_lamda[0];
+ boxlo[1] = domain->boxlo_lamda[1];
+ boxlo[2] = domain->boxlo_lamda[2];
+ domain->x2lamda(atomKK->nlocal);
+ sublo = domain->sublo_lamda;
+ subhi = domain->subhi_lamda;
+ }
+
+ double xprd = prd[0];
+ double yprd = prd[1];
+ double zprd = prd[2];
+ double zprd_slab = zprd*slab_volfactor;
+
+ double dist[3];
+ double cuthalf = 0.5*neighbor->skin + qdist;
+ if (triclinic == 0) dist[0] = dist[1] = dist[2] = cuthalf;
+ else kspacebbox(cuthalf,&dist[0]);
+
+ int nlo,nhi;
+
+ nlo = static_cast<int> ((sublo[0]-dist[0]-boxlo[0]) *
+ nx_pppm/xprd + shift) - OFFSET;
+ nhi = static_cast<int> ((subhi[0]+dist[0]-boxlo[0]) *
+ nx_pppm/xprd + shift) - OFFSET;
+ nxlo_out = nlo + nlower;
+ nxhi_out = nhi + nupper;
+
+ nlo = static_cast<int> ((sublo[1]-dist[1]-boxlo[1]) *
+ ny_pppm/yprd + shift) - OFFSET;
+ nhi = static_cast<int> ((subhi[1]+dist[1]-boxlo[1]) *
+ ny_pppm/yprd + shift) - OFFSET;
+ nylo_out = nlo + nlower;
+ nyhi_out = nhi + nupper;
+
+ nlo = static_cast<int> ((sublo[2]-dist[2]-boxlo[2]) *
+ nz_pppm/zprd_slab + shift) - OFFSET;
+ nhi = static_cast<int> ((subhi[2]+dist[2]-boxlo[2]) *
+ nz_pppm/zprd_slab + shift) - OFFSET;
+ nzlo_out = nlo + nlower;
+ nzhi_out = nhi + nupper;
+
+ // for slab PPPM, change the grid boundary for processors at +z end
+ // to include the empty volume between periodically repeating slabs
+ // for slab PPPM, want charge data communicated from -z proc to +z proc,
+ // but not vice versa, also want field data communicated from +z proc to
+ // -z proc, but not vice versa
+ // this is accomplished by nzhi_in = nzhi_out on +z end (no ghost cells)
+ // also insure no other procs use ghost cells beyond +z limit
+
+ if (slabflag == 1) {
+ if (comm->myloc[2] == comm->procgrid[2]-1)
+ nzhi_in = nzhi_out = nz_pppm - 1;
+ nzhi_out = MIN(nzhi_out,nz_pppm-1);
+ }
+
+ // decomposition of FFT mesh
+ // global indices range from 0 to N-1
+ // proc owns entire x-dimension, clumps of columns in y,z dimensions
+ // npey_fft,npez_fft = # of procs in y,z dims
+ // if nprocs is small enough, proc can own 1 or more entire xy planes,
+ // else proc owns 2d sub-blocks of yz plane
+ // me_y,me_z = which proc (0-npe_fft-1) I am in y,z dimensions
+ // nlo_fft,nhi_fft = lower/upper limit of the section
+ // of the global FFT mesh that I own
+
+ int npey_fft,npez_fft;
+ if (nz_pppm >= nprocs) {
+ npey_fft = 1;
+ npez_fft = nprocs;
+ } else procs2grid2d(nprocs,ny_pppm,nz_pppm,&npey_fft,&npez_fft);
+
+ int me_y = me % npey_fft;
+ int me_z = me / npey_fft;
+
+ nxlo_fft = 0;
+ nxhi_fft = nx_pppm - 1;
+ nylo_fft = me_y*ny_pppm/npey_fft;
+ nyhi_fft = (me_y+1)*ny_pppm/npey_fft - 1;
+ nzlo_fft = me_z*nz_pppm/npez_fft;
+ nzhi_fft = (me_z+1)*nz_pppm/npez_fft - 1;
+
+ // PPPM grid pts owned by this proc, including ghosts
+
+ ngrid = (nxhi_out-nxlo_out+1) * (nyhi_out-nylo_out+1) *
+ (nzhi_out-nzlo_out+1);
+
+ // FFT grids owned by this proc, without ghosts
+ // nfft = FFT points in FFT decomposition on this proc
+ // nfft_brick = FFT points in 3d brick-decomposition on this proc
+ // nfft_both = greater of 2 values
+
+ nfft = (nxhi_fft-nxlo_fft+1) * (nyhi_fft-nylo_fft+1) *
+ (nzhi_fft-nzlo_fft+1);
+ int nfft_brick = (nxhi_in-nxlo_in+1) * (nyhi_in-nylo_in+1) *
+ (nzhi_in-nzlo_in+1);
+ nfft_both = MAX(nfft,nfft_brick);
+}
+
+/* ----------------------------------------------------------------------
+ pre-compute Green's function denominator expansion coeffs, Gamma(2n)
+------------------------------------------------------------------------- */
+
+template<class DeviceType>
+void PPPMKokkos<DeviceType>::compute_gf_denom()
+{
+ int k,l,m;
+
+ for (l = 1; l < order; l++) k_gf_b.h_view[l] = 0.0;
+ k_gf_b.h_view[0] = 1.0;
+
+ for (m = 1; m < order; m++) {
+ for (l = m; l > 0; l--)
+ k_gf_b.h_view[l] = 4.0 * (k_gf_b.h_view[l]*(l-m)*(l-m-0.5)-k_gf_b.h_view[l-1]*(l-m-1)*(l-m-1));
+ k_gf_b.h_view[0] = 4.0 * (k_gf_b.h_view[0]*(l-m)*(l-m-0.5));
+ }
+
+ bigint ifact = 1;
+ for (k = 1; k < 2*order; k++) ifact *= k;
+ double gaminv = 1.0/ifact;
+ for (l = 0; l < order; l++) k_gf_b.h_view[l] *= gaminv;
+
+ k_gf_b.template modify<LMPHostType>();
+ k_gf_b.template sync<DeviceType>();
+}
+
+/* ----------------------------------------------------------------------
+ pre-compute modified (Hockney-Eastwood) Coulomb Green's function
+------------------------------------------------------------------------- */
+
+template<class DeviceType>
+void PPPMKokkos<DeviceType>::compute_gf_ik()
+{
+ const double * const prd = domain->prd;
+
+ xprd = prd[0];
+ yprd = prd[1];
+ const double zprd = prd[2];
+ zprd_slab = zprd*slab_volfactor;
+ unitkx = (MY_2PI/xprd);
+ unitky = (MY_2PI/yprd);
+ unitkz = (MY_2PI/zprd_slab);
+
+ nbx = static_cast<int> ((g_ewald*xprd/(MY_PI*nx_pppm)) *
+ pow(-log(EPS_HOC),0.25));
+ nby = static_cast<int> ((g_ewald*yprd/(MY_PI*ny_pppm)) *
+ pow(-log(EPS_HOC),0.25));
+ nbz = static_cast<int> ((g_ewald*zprd_slab/(MY_PI*nz_pppm)) *
+ pow(-log(EPS_HOC),0.25));
+ twoorder = 2*order;
+
+ // merge three outer loops into one for better threading
+
+ numz_fft = nzhi_fft-nzlo_fft + 1;
+ numy_fft = nyhi_fft-nylo_fft + 1;
+ numx_fft = nxhi_fft-nxlo_fft + 1;
+ const int inum_fft = numz_fft*numy_fft*numx_fft;
+
+ copymode = 1;
+ Kokkos::parallel_for(Kokkos::RangePolicy<DeviceType, TagPPPM_compute_gf_ik>(0,inum_fft),*this);
+ DeviceType::fence();
+ copymode = 0;
+}
+
+template<class DeviceType>
+KOKKOS_INLINE_FUNCTION
+void PPPMKokkos<DeviceType>::operator()(TagPPPM_compute_gf_ik, const int &n) const
+{
+ int m = n/(numy_fft*numx_fft);
+ int l = (n - m*numy_fft*numx_fft) / numx_fft;
+ int k = n - m*numy_fft*numx_fft - l*numx_fft;
+ m += nzlo_fft;
+ l += nylo_fft;
+ k += nxlo_fft;
+
+ const int mper = m - nz_pppm*(2*m/nz_pppm);
+ const double snz = square(sin(0.5*unitkz*mper*zprd_slab/nz_pppm));
+
+ const int lper = l - ny_pppm*(2*l/ny_pppm);
+ const double sny = square(sin(0.5*unitky*lper*yprd/ny_pppm));
+
+ const int kper = k - nx_pppm*(2*k/nx_pppm);
+ const double snx = square(sin(0.5*unitkx*kper*xprd/nx_pppm));
+
+ const double sqk = square(unitkx*kper) + square(unitky*lper) + square(unitkz*mper);
+
+ if (sqk != 0.0) {
+ const double numerator = 12.5663706/sqk;
+ const double denominator = gf_denom(snx,sny,snz);
+ double sum1 = 0.0;
+
+ for (int nx = -nbx; nx <= nbx; nx++) {
+ const double qx = unitkx*(kper+nx_pppm*nx);
+ const double sx = exp(-0.25*square(qx/g_ewald));
+ const double argx = 0.5*qx*xprd/nx_pppm;
+ const double wx = powsinxx(argx,twoorder);
+
+ for (int ny = -nby; ny <= nby; ny++) {
+ const double qy = unitky*(lper+ny_pppm*ny);
+ const double sy = exp(-0.25*square(qy/g_ewald));
+ const double argy = 0.5*qy*yprd/ny_pppm;
+ const double wy = powsinxx(argy,twoorder);
+
+ for (int nz = -nbz; nz <= nbz; nz++) {
+ const double qz = unitkz*(mper+nz_pppm*nz);
+ const double sz = exp(-0.25*square(qz/g_ewald));
+ const double argz = 0.5*qz*zprd_slab/nz_pppm;
+ const double wz = powsinxx(argz,twoorder);
+
+ const double dot1 = unitkx*kper*qx + unitky*lper*qy + unitkz*mper*qz;
+ const double dot2 = qx*qx+qy*qy+qz*qz;
+ sum1 += (dot1/dot2) * sx*sy*sz * wx*wy*wz;
+ }
+ }
+ }
+ d_greensfn[n] = numerator*sum1/denominator;
+ } else d_greensfn[n] = 0.0;
+}
+
+/* ----------------------------------------------------------------------
+ pre-compute modified (Hockney-Eastwood) Coulomb Green's function
+ for a triclinic system
+------------------------------------------------------------------------- */
+
+template<class DeviceType>
+void PPPMKokkos<DeviceType>::compute_gf_ik_triclinic()
+{
+ double tmp[3];
+ tmp[0] = (g_ewald/(MY_PI*nx_pppm)) * pow(-log(EPS_HOC),0.25);
+ tmp[1] = (g_ewald/(MY_PI*ny_pppm)) * pow(-log(EPS_HOC),0.25);
+ tmp[2] = (g_ewald/(MY_PI*nz_pppm)) * pow(-log(EPS_HOC),0.25);
+ lamda2xT(&tmp[0],&tmp[0]);
+ nbx = static_cast<int> (tmp[0]);
+ nby = static_cast<int> (tmp[1]);
+ nbz = static_cast<int> (tmp[2]);
+
+ twoorder = 2*order;
+
+ copymode = 1;
+ Kokkos::parallel_for(Kokkos::RangePolicy<DeviceType, TagPPPM_compute_gf_ik_triclinic>(nzlo_fft,nzhi_fft+1),*this);
+ DeviceType::fence();
+ copymode = 0;
+}
+
+template<class DeviceType>
+KOKKOS_INLINE_FUNCTION
+void PPPMKokkos<DeviceType>::operator()(TagPPPM_compute_gf_ik_triclinic, const int &m) const
+{
+ //int n = (m - nzlo_fft)*(nyhi_fft+1 - nylo_fft)*(nxhi_fft+1 - nxlo_fft);
+ //
+ //const int mper = m - nz_pppm*(2*m/nz_pppm);
+ //const double snz = square(sin(MY_PI*mper/nz_pppm));
+ //
+ //for (int l = nylo_fft; l <= nyhi_fft; l++) {
+ // const int lper = l - ny_pppm*(2*l/ny_pppm);
+ // const double sny = square(sin(MY_PI*lper/ny_pppm));
+ //
+ // for (int k = nxlo_fft; k <= nxhi_fft; k++) {
+ // const int kper = k - nx_pppm*(2*k/nx_pppm);
+ // const double snx = square(sin(MY_PI*kper/nx_pppm));
+ //
+ // double unitk_lamda[3];
+ // unitk_lamda[0] = 2.0*MY_PI*kper;
+ // unitk_lamda[1] = 2.0*MY_PI*lper;
+ // unitk_lamda[2] = 2.0*MY_PI*mper;
+ // x2lamdaT(&unitk_lamda[0],&unitk_lamda[0]);
+ //
+ // const double sqk = square(unitk_lamda[0]) + square(unitk_lamda[1]) + square(unitk_lamda[2]);
+ //
+ // if (sqk != 0.0) {
+ // const double numerator = 12.5663706/sqk;
+ // const double denominator = gf_denom(snx,sny,snz);
+ // double sum1 = 0.0;
+ //
+ // for (int nx = -nbx; nx <= nbx; nx++) {
+ // const double argx = MY_PI*kper/nx_pppm + MY_PI*nx;
+ // const double wx = powsinxx(argx,twoorder);
+ //
+ // for (int ny = -nby; ny <= nby; ny++) {
+ // const double argy = MY_PI*lper/ny_pppm + MY_PI*ny;
+ // const double wy = powsinxx(argy,twoorder);
+ //
+ // for (int nz = -nbz; nz <= nbz; nz++) {
+ // const double argz = MY_PI*mper/nz_pppm + MY_PI*nz;
+ // const double wz = powsinxx(argz,twoorder);
+ //
+ // double b[3];
+ // b[0] = 2.0*MY_PI*nx_pppm*nx;
+ // b[1] = 2.0*MY_PI*ny_pppm*ny;
+ // b[2] = 2.0*MY_PI*nz_pppm*nz;
+ // x2lamdaT(&b[0],&b[0]);
+ //
+ // const double qx = unitk_lamda[0]+b[0];
+ // const double sx = exp(-0.25*square(qx/g_ewald));
+ //
+ // const double qy = unitk_lamda[1]+b[1];
+ // const double sy = exp(-0.25*square(qy/g_ewald));
+ //
+ // const double qz = unitk_lamda[2]+b[2];
+ // const double sz = exp(-0.25*square(qz/g_ewald));
+ //
+ // const double dot1 = unitk_lamda[0]*qx + unitk_lamda[1]*qy + unitk_lamda[2]*qz;
+ // const double dot2 = qx*qx+qy*qy+qz*qz;
+ // sum1 += (dot1/dot2) * sx*sy*sz * wx*wy*wz;
+ // }
+ // }
+ // }
+ // d_greensfn[n++] = numerator*sum1/denominator;
+ // } else d_greensfn[n++] = 0.0;
+ // }
+ //}
+}
+
+/* ----------------------------------------------------------------------
+ find center grid pt for each of my particles
+ check that full stencil for the particle will fit in my 3d brick
+ store central grid pt indices in part2grid array
+------------------------------------------------------------------------- */
+
+template<class DeviceType>
+void PPPMKokkos<DeviceType>::particle_map()
+{
+ int nlocal = atomKK->nlocal;
+
+ k_flag.h_view() = 0;
+ k_flag.template modify<LMPHostType>();
+ k_flag.template sync<DeviceType>();
+
+ if (!ISFINITE(boxlo[0]) || !ISFINITE(boxlo[1]) || !ISFINITE(boxlo[2]))
+ error->one(FLERR,"Non-numeric box dimensions - simulation unstable");
+
+ copymode = 1;
+ Kokkos::parallel_for(Kokkos::RangePolicy<DeviceType, TagPPPM_particle_map>(0,nlocal),*this);
+ DeviceType::fence();
+ copymode = 0;
+
+ k_flag.template modify<DeviceType>();
+ k_flag.template sync<LMPHostType>();
+ if (k_flag.h_view()) error->one(FLERR,"Out of range atoms - cannot compute PPPM");
+}
+
+template<class DeviceType>
+KOKKOS_INLINE_FUNCTION
+void PPPMKokkos<DeviceType>::operator()(TagPPPM_particle_map, const int &i) const
+{
+ // (nx,ny,nz) = global coords of grid pt to "lower left" of charge
+ // current particle coord can be outside global and local box
+ // add/subtract OFFSET to avoid int(-0.75) = 0 when want it to be -1
+
+ const int nx = static_cast<int> ((x(i,0)-boxlo[0])*delxinv+shift) - OFFSET;
+ const int ny = static_cast<int> ((x(i,1)-boxlo[1])*delyinv+shift) - OFFSET;
+ const int nz = static_cast<int> ((x(i,2)-boxlo[2])*delzinv+shift) - OFFSET;
+
+ d_part2grid(i,0) = nx;
+ d_part2grid(i,1) = ny;
+ d_part2grid(i,2) = nz;
+
+ // check that entire stencil around nx,ny,nz will fit in my 3d brick
+
+ if (nx+nlower < nxlo_out || nx+nupper > nxhi_out ||
+ ny+nlower < nylo_out || ny+nupper > nyhi_out ||
+ nz+nlower < nzlo_out || nz+nupper > nzhi_out)
+ k_flag.view<DeviceType>()() = 1;
+}
+
+/* ----------------------------------------------------------------------
+ create discretized "density" on section of global grid due to my particles
+ density(x,y,z) = charge "density" at grid points of my 3d brick
+ (nxlo:nxhi,nylo:nyhi,nzlo:nzhi) is extent of my brick (including ghosts)
+ in global grid
+------------------------------------------------------------------------- */
+
+template<class DeviceType>
+void PPPMKokkos<DeviceType>::make_rho()
+{
+ int l,m,n,nx,ny,nz,mx,my,mz;
+ FFT_SCALAR dx,dy,dz,x0,y0,z0;
+
+ // clear 3d density array
+
+ //memset(&(density_brick(nzlo_out,nylo_out,nxlo_out)),0,
+ // ngrid*sizeof(FFT_SCALAR));
+ numz_out = nzhi_out-nzlo_out + 1;
+ numy_out = nyhi_out-nylo_out + 1;
+ numx_out = nxhi_out-nxlo_out + 1;
+ const int inum_out = numz_out*numy_out*numx_out;
+
+ copymode = 1;
+ Kokkos::parallel_for(Kokkos::RangePolicy<DeviceType, TagPPPM_make_rho_zero>(0,inum_out),*this);
+ DeviceType::fence();
+ copymode = 0;
+
+ // loop over my charges, add their contribution to nearby grid points
+ // (nx,ny,nz) = global coords of grid pt to "lower left" of charge
+ // (dx,dy,dz) = distance to "lower left" grid pt
+ // (mx,my,mz) = global coords of moving stencil pt
+
+ nlocal = atomKK->nlocal;
+
+#ifdef KOKKOS_HAVE_CUDA
+ copymode = 1;
+ Kokkos::parallel_for(Kokkos::RangePolicy<DeviceType, TagPPPM_make_rho_atomic>(0,nlocal),*this);
+ DeviceType::fence();
+ copymode = 0;
+#else
+ ix = nxhi_out-nxlo_out + 1;
+ iy = nyhi_out-nylo_out + 1;
+
+ copymode = 1;
+ Kokkos::TeamPolicy<DeviceType, TagPPPM_make_rho> config(lmp->kokkos->num_threads,1);
+ Kokkos::parallel_for(config,*this);
+ DeviceType::fence();
+ copymode = 0;
+#endif
+}
+
+template<class DeviceType>
+KOKKOS_INLINE_FUNCTION
+void PPPMKokkos<DeviceType>::operator()(TagPPPM_make_rho_zero, const int &ii) const
+{
+ int iz = ii/(numy_out*numx_out);
+ int iy = (ii - iz*numy_out*numx_out) / numx_out;
+ int ix = ii - iz*numy_out*numx_out - iy*numx_out;
+ d_density_brick(iz,iy,ix) = 0.0;
+}
+
+template<class DeviceType>
+KOKKOS_INLINE_FUNCTION
+void PPPMKokkos<DeviceType>::operator()(TagPPPM_make_rho_atomic, const int &i) const
+{
+ // The density_brick array is atomic for Half/Thread neighbor style
+ Kokkos::View<FFT_SCALAR***,Kokkos::LayoutRight,DeviceType,Kokkos::MemoryTraits<Kokkos::Atomic|Kokkos::Unmanaged> > a_density_brick = d_density_brick;
+
+ int nx = d_part2grid(i,0);
+ int ny = d_part2grid(i,1);
+ int nz = d_part2grid(i,2);
+ const FFT_SCALAR dx = nx+shiftone - (x(i,0)-boxlo[0])*delxinv;
+ const FFT_SCALAR dy = ny+shiftone - (x(i,1)-boxlo[1])*delyinv;
+ const FFT_SCALAR dz = nz+shiftone - (x(i,2)-boxlo[2])*delzinv;
+
+
+ nz -= nzlo_out;
+ ny -= nylo_out;
+ nx -= nxlo_out;
+
+ compute_rho1d(i,dx,dy,dz);
+
+ const FFT_SCALAR z0 = delvolinv * q[i];
+ for (int n = nlower; n <= nupper; n++) {
+ const int mz = n+nz;
+ const FFT_SCALAR y0 = z0*d_rho1d(i,n+order/2,2);
+ for (int m = nlower; m <= nupper; m++) {
+ const int my = m+ny;
+ const FFT_SCALAR x0 = y0*d_rho1d(i,m+order/2,1);
+ for (int l = nlower; l <= nupper; l++) {
+ const int mx = l+nx;
+ a_density_brick(mz,my,mx) += x0*d_rho1d(i,l+order/2,0);
+ }
+ }
+ }
+}
+
+template<class DeviceType>
+KOKKOS_INLINE_FUNCTION
+void PPPMKokkos<DeviceType>::operator() (TagPPPM_make_rho, typename Kokkos::TeamPolicy<DeviceType, TagPPPM_make_rho>::member_type dev) const {
+ // adapted from USER-OMP/pppm.cpp:
+
+ // determine range of grid points handled by this thread
+ int tid = dev.league_rank();
+ // each thread works on a fixed chunk of grid points
+ const int nthreads = dev.league_size();
+ const int idelta = 1 + ngrid/nthreads;
+ int ifrom = tid*idelta;
+ int ito = ((ifrom + idelta) > ngrid) ? ngrid : ifrom + idelta;
+
+ // loop over my charges, add their contribution to nearby grid points
+ // (nx,ny,nz) = global coords of grid pt to "lower left" of charge
+ // (dx,dy,dz) = distance to "lower left" grid pt
+
+ // loop over all local atoms for all threads
+ for (int i = 0; i < nlocal; i++) {
+
+ int nx = d_part2grid(i,0);
+ int ny = d_part2grid(i,1);
+ int nz = d_part2grid(i,2);
+
+ // pre-screen whether this atom will ever come within
+ // reach of the data segement this thread is updating.
+ if ( ((nz+nlower-nzlo_out)*ix*iy >= ito)
+ || ((nz+nupper-nzlo_out+1)*ix*iy < ifrom) ) continue;
+
+ const FFT_SCALAR dx = nx+shiftone - (x(i,0)-boxlo[0])*delxinv;
+ const FFT_SCALAR dy = ny+shiftone - (x(i,1)-boxlo[1])*delyinv;
+ const FFT_SCALAR dz = nz+shiftone - (x(i,2)-boxlo[2])*delzinv;
+
+ nz -= nzlo_out;
+ ny -= nylo_out;
+ nx -= nxlo_out;
+
+ compute_rho1d(i,dx,dy,dz);
+
+ const FFT_SCALAR z0 = delvolinv * q[i];
+ for (int n = nlower; n <= nupper; n++) {
+ const int mz = n+nz;
+ const int in = mz*ix*iy;
+ const FFT_SCALAR y0 = z0*d_rho1d(i,n+order/2,2);
+ for (int m = nlower; m <= nupper; m++) {
+ const int my = m+ny;
+ const int im = in+my*ix;
+ const FFT_SCALAR x0 = y0*d_rho1d(i,m+order/2,1);
+ for (int l = nlower; l <= nupper; l++) {
+ const int mx = l+nx;
+ const int il = im+mx;
+ // make sure each thread only updates
+ // their elements of the density grid
+ if (il >= ito) break;
+ if (il < ifrom) continue;
+ d_density_brick(mz,my,mx) += x0*d_rho1d(i,l+order/2,0);
+ }
+ }
+ }
+ }
+}
+
+/* ----------------------------------------------------------------------
+ remap density from 3d brick decomposition to FFT decomposition
+------------------------------------------------------------------------- */
+
+template<class DeviceType>
+void PPPMKokkos<DeviceType>::brick2fft()
+{
+ // copy grabs inner portion of density from 3d brick
+ // remap could be done as pre-stage of FFT,
+ // but this works optimally on only double values, not complex values
+
+ numz_inout = (nzhi_in-nzlo_out)-(nzlo_in-nzlo_out) + 1;
+ numy_inout = (nyhi_in-nylo_out)-(nylo_in-nylo_out) + 1;
+ numx_inout = (nxhi_in-nxlo_out)-(nxlo_in-nxlo_out) + 1;
+ const int inum_inout = numz_inout*numy_inout*numx_inout;
+
+ copymode = 1;
+ Kokkos::parallel_for(Kokkos::RangePolicy<DeviceType, TagPPPM_brick2fft>(0,inum_inout),*this);
+ DeviceType::fence();
+ copymode = 0;
+
+ k_density_fft.template modify<DeviceType>();
+ k_density_fft.template sync<LMPHostType>();
+ remap->perform(density_fft,density_fft,work1);
+ k_density_fft.template modify<LMPHostType>();
+ k_density_fft.template sync<DeviceType>();
+
+}
+
+template<class DeviceType>
+KOKKOS_INLINE_FUNCTION
+void PPPMKokkos<DeviceType>::operator()(TagPPPM_brick2fft, const int &ii) const
+{
+ const int n = ii;
+ int k = ii/(numy_inout*numx_inout);
+ int j = (ii - k*numy_inout*numx_inout) / numx_inout;
+ int i = ii - k*numy_inout*numx_inout - j*numx_inout;
+ k += nzlo_in-nzlo_out;
+ j += nylo_in-nylo_out;
+ i += nxlo_in-nxlo_out;
+ d_density_fft[n] = d_density_brick(k,j,i);
+}
+
+/* ----------------------------------------------------------------------
+ FFT-based Poisson solver
+------------------------------------------------------------------------- */
+
+template<class DeviceType>
+void PPPMKokkos<DeviceType>::poisson()
+{
+ poisson_ik();
+}
+
+/* ----------------------------------------------------------------------
+ FFT-based Poisson solver for ik
+------------------------------------------------------------------------- */
+
+template<class DeviceType>
+void PPPMKokkos<DeviceType>::poisson_ik()
+{
+ int i,j,k,n;
+ double eng;
+
+ // transform charge density (r -> k)
+
+ copymode = 1;
+ Kokkos::parallel_for(Kokkos::RangePolicy<DeviceType, TagPPPM_poisson_ik1>(0,nfft),*this);
+ DeviceType::fence();
+ copymode = 0;
+
+ k_work1.template modify<DeviceType>();
+ k_work1.template sync<LMPHostType>();
+ fft1->compute(work1,work1,1);
+ k_work1.template modify<LMPHostType>();
+ k_work1.template sync<DeviceType>();
+
+
+ // global energy and virial contribution
+
+ scaleinv = 1.0/(nx_pppm*ny_pppm*nz_pppm);
+ s2 = scaleinv*scaleinv;
+
+ if (eflag_global || vflag_global) {
+ EV_FLOAT ev;
+ if (vflag_global) {
+ copymode = 1;
+ Kokkos::parallel_reduce(Kokkos::RangePolicy<DeviceType, TagPPPM_poisson_ik2>(0,nfft),*this,ev);
+ DeviceType::fence();
+ copymode = 0;
+ for (j = 0; j < 6; j++) virial[j] += ev.v[j];
+ energy += ev.ecoul;
+ } else {
+ n = 0;
+ copymode = 1;
+ Kokkos::parallel_reduce(Kokkos::RangePolicy<DeviceType, TagPPPM_poisson_ik3>(0,nfft),*this,ev);
+ DeviceType::fence();
+ copymode = 0;
+ energy += ev.ecoul;
+ }
+ }
+
+ // scale by 1/total-grid-pts to get rho(k)
+ // multiply by Green's function to get V(k)
+
+ copymode = 1;
+ Kokkos::parallel_for(Kokkos::RangePolicy<DeviceType, TagPPPM_poisson_ik4>(0,nfft),*this);
+ DeviceType::fence();
+ copymode = 0;
+
+ // extra FFTs for per-atomKK energy/virial
+
+ if (evflag_atom) poisson_peratom();
+
+ // triclinic system
+
+ if (triclinic) {
+ poisson_ik_triclinic();
+ return;
+ }
+
+ // compute gradients of V(r) in each of 3 dims by transformimg -ik*V(k)
+ // FFT leaves data in 3d brick decomposition
+ // copy it into inner portion of vdx,vdy,vdz arrays
+
+ // merge three outer loops into one for better threading
+
+ numz_fft = nzhi_fft-nzlo_fft + 1;
+ numy_fft = nyhi_fft-nylo_fft + 1;
+ numx_fft = nxhi_fft-nxlo_fft + 1;
+ const int inum_fft = numz_fft*numy_fft*numx_fft;
+
+ numz_inout = (nzhi_in-nzlo_out)-(nzlo_in-nzlo_out) + 1;
+ numy_inout = (nyhi_in-nylo_out)-(nylo_in-nylo_out) + 1;
+ numx_inout = (nxhi_in-nxlo_out)-(nxlo_in-nxlo_out) + 1;
+ const int inum_inout = numz_inout*numy_inout*numx_inout;
+
+ // x direction gradient
+
+ copymode = 1;
+ Kokkos::parallel_for(Kokkos::RangePolicy<DeviceType, TagPPPM_poisson_ik5>(0,inum_fft),*this);
+ DeviceType::fence();
+ copymode = 0;
+
+ k_work2.template modify<DeviceType>();
+ k_work2.template sync<LMPHostType>();
+ fft2->compute(work2,work2,-1);
+ k_work2.template modify<LMPHostType>();
+ k_work2.template sync<DeviceType>();
+
+
+ copymode = 1;
+ Kokkos::parallel_for(Kokkos::RangePolicy<DeviceType, TagPPPM_poisson_ik6>(0,inum_inout),*this);
+ DeviceType::fence();
+ copymode = 0;
+
+
+ // y direction gradient
+
+ copymode = 1;
+ Kokkos::parallel_for(Kokkos::RangePolicy<DeviceType, TagPPPM_poisson_ik7>(0,inum_fft),*this);
+ DeviceType::fence();
+ copymode = 0;
+
+ k_work2.template modify<DeviceType>();
+ k_work2.template sync<LMPHostType>();
+ fft2->compute(work2,work2,-1);
+ k_work2.template modify<LMPHostType>();
+ k_work2.template sync<DeviceType>();
+
+
+ copymode = 1;
+ Kokkos::parallel_for(Kokkos::RangePolicy<DeviceType, TagPPPM_poisson_ik8>(0,inum_inout),*this);
+ DeviceType::fence();
+ copymode = 0;
+
+ // z direction gradient
+
+ copymode = 1;
+ Kokkos::parallel_for(Kokkos::RangePolicy<DeviceType, TagPPPM_poisson_ik9>(0,inum_fft),*this);
+ DeviceType::fence();
+ copymode = 0;
+
+ k_work2.template modify<DeviceType>();
+ k_work2.template sync<LMPHostType>();
+ fft2->compute(work2,work2,-1);
+ k_work2.template modify<LMPHostType>();
+ k_work2.template sync<DeviceType>();
+
+
+ copymode = 1;
+ Kokkos::parallel_for(Kokkos::RangePolicy<DeviceType, TagPPPM_poisson_ik10>(0,inum_inout),*this);
+ DeviceType::fence();
+ copymode = 0;
+
+}
+
+template<class DeviceType>
+KOKKOS_INLINE_FUNCTION
+void PPPMKokkos<DeviceType>::operator()(TagPPPM_poisson_ik1, const int &i) const
+{
+ d_work1[2*i] = d_density_fft[i];
+ d_work1[2*i+1] = ZEROF;
+}
+
+template<class DeviceType>
+KOKKOS_INLINE_FUNCTION
+void PPPMKokkos<DeviceType>::operator()(TagPPPM_poisson_ik2, const int &i, EV_FLOAT& ev) const
+{
+ const double eng = s2 * d_greensfn[i] * (d_work1[2*i]*d_work1[2*i] + d_work1[2*i+1]*d_work1[2*i+1]);
+ for (int j = 0; j < 6; j++) ev.v[j] += eng*d_vg(i,j);
+ if (eflag_global) ev.ecoul += eng;
+}
+
+template<class DeviceType>
+KOKKOS_INLINE_FUNCTION
+void PPPMKokkos<DeviceType>::operator()(TagPPPM_poisson_ik3, const int &i, EV_FLOAT& ev) const
+{
+ ev.ecoul +=
+ s2 * d_greensfn[i] * (d_work1[2*i]*d_work1[2*i] + d_work1[2*i+1]*d_work1[2*i+1]);
+}
+
+template<class DeviceType>
+KOKKOS_INLINE_FUNCTION
+void PPPMKokkos<DeviceType>::operator()(TagPPPM_poisson_ik4, const int &i) const
+{
+ d_work1[2*i] *= scaleinv * d_greensfn[i];
+ d_work1[2*i+1] *= scaleinv * d_greensfn[i];
+}
+
+template<class DeviceType>
+KOKKOS_INLINE_FUNCTION
+void PPPMKokkos<DeviceType>::operator()(TagPPPM_poisson_ik5, const int &ii) const
+{
+ const int n = ii*2;
+ const int k = ii/(numy_fft*numx_fft);
+ const int j = (ii - k*numy_fft*numx_fft) / numx_fft;
+ const int i = ii - k*numy_fft*numx_fft - j*numx_fft;
+ d_work2[n] = d_fkx[i]*d_work1[n+1];
+ d_work2[n+1] = -d_fkx[i]*d_work1[n];
+}
+
+template<class DeviceType>
+KOKKOS_INLINE_FUNCTION
+void PPPMKokkos<DeviceType>::operator()(TagPPPM_poisson_ik6, const int &ii) const
+{
+ const int n = ii*2;
+ int k = ii/(numy_inout*numx_inout);
+ int j = (ii - k*numy_inout*numx_inout) / numx_inout;
+ int i = ii - k*numy_inout*numx_inout - j*numx_inout;
+ k += nzlo_in-nzlo_out;
+ j += nylo_in-nylo_out;
+ i += nxlo_in-nxlo_out;
+ d_vdx_brick(k,j,i) = d_work2[n];
+}
+
+template<class DeviceType>
+KOKKOS_INLINE_FUNCTION
+void PPPMKokkos<DeviceType>::operator()(TagPPPM_poisson_ik7, const int &ii) const
+{
+ const int n = ii*2;
+ const int k = ii/(numy_fft*numx_fft);
+ const int j = (ii - k*numy_fft*numx_fft) / numx_fft;
+ d_work2[n] = d_fky[j]*d_work1[n+1];
+ d_work2[n+1] = -d_fky[j]*d_work1[n];
+}
+
+template<class DeviceType>
+KOKKOS_INLINE_FUNCTION
+void PPPMKokkos<DeviceType>::operator()(TagPPPM_poisson_ik8, const int &ii) const
+{
+ const int n = ii*2;
+ int k = ii/(numy_inout*numx_inout);
+ int j = (ii - k*numy_inout*numx_inout) / numx_inout;
+ int i = ii - k*numy_inout*numx_inout - j*numx_inout;
+ k += nzlo_in-nzlo_out;
+ j += nylo_in-nylo_out;
+ i += nxlo_in-nxlo_out;
+ d_vdy_brick(k,j,i) = d_work2[n];
+}
+
+template<class DeviceType>
+KOKKOS_INLINE_FUNCTION
+void PPPMKokkos<DeviceType>::operator()(TagPPPM_poisson_ik9, const int &ii) const
+{
+ const int n = ii*2;
+ const int k = ii/(numy_fft*numx_fft);
+ d_work2[n] = d_fkz[k]*d_work1[n+1];
+ d_work2[n+1] = -d_fkz[k]*d_work1[n];
+}
+
+template<class DeviceType>
+KOKKOS_INLINE_FUNCTION
+void PPPMKokkos<DeviceType>::operator()(TagPPPM_poisson_ik10, const int &ii) const
+{
+ const int n = ii*2;
+ int k = ii/(numy_inout*numx_inout);
+ int j = (ii - k*numy_inout*numx_inout) / numx_inout;
+ int i = ii - k*numy_inout*numx_inout - j*numx_inout;
+ k += nzlo_in-nzlo_out;
+ j += nylo_in-nylo_out;
+ i += nxlo_in-nxlo_out;
+ d_vdz_brick(k,j,i) = d_work2[n];
+}
+
+/* ----------------------------------------------------------------------
+ FFT-based Poisson solver for ik for a triclinic system
+------------------------------------------------------------------------- */
+
+template<class DeviceType>
+void PPPMKokkos<DeviceType>::poisson_ik_triclinic()
+{
+// int i,j,k,n;
+//
+// // compute gradients of V(r) in each of 3 dims by transformimg -ik*V(k)
+// // FFT leaves data in 3d brick decomposition
+// // copy it into inner portion of vdx,vdy,vdz arrays
+//
+// // x direction gradient
+//
+// n = 0;
+// for (i = 0; i < nfft; i++) { // parallel_for1
+// d_work2[n] = d_fkx[i]*d_work1[n+1];
+// d_work2[n+1] = -d_fkx[i]*d_work1[n];
+// n += 2;
+// }
+//
+// fft2->compute(d_work2,d_work2,-1);
+//
+// n = 0;
+// for (k = nzlo_in-nzlo_out; k <= nzhi_in-nzlo_out; k++) // parallel_for2
+//
+//
+// // y direction gradient
+//
+// n = 0;
+// for (i = 0; i < nfft; i++) { // parallel_for3
+// d_work2[n] = d_fky[i]*d_work1[n+1];
+// d_work2[n+1] = -d_fky[i]*d_work1[n];
+// n += 2;
+// }
+//
+// fft2->compute(d_work2,d_work2,-1);
+//
+// n = 0;
+// for (k = nzlo_in-nzlo_out; k <= nzhi_in-nzlo_out; k++) // parallel_for4
+// for (j = nylo_in-nylo_out; j <= nyhi_in-nylo_out; j++)
+// for (i = nxlo_in-nxlo_out; i <= nxhi_in-nxlo_out; i++) {
+// d_vdy_brick(k,j,i) = d_work2[n];
+// n += 2;
+// }
+//
+// // z direction gradient
+//
+// n = 0;
+// for (i = 0; i < nfft; i++) { // parallel_for5
+// d_work2[n] = d_fkz[i]*d_work1[n+1];
+// d_work2[n+1] = -d_fkz[i]*d_work1[n];
+// n += 2;
+// }
+//
+// fft2->compute(d_work2,d_work2,-1);
+//
+// n = 0;
+// for (k = nzlo_in-nzlo_out; k <= nzhi_in-nzlo_out; k++) // parallel_for6
+//
+}
+
+template<class DeviceType>
+KOKKOS_INLINE_FUNCTION
+void PPPMKokkos<DeviceType>::operator()(TagPPPM_poisson_ik_triclinic1, const int &k) const
+{
+
+}
+
+template<class DeviceType>
+KOKKOS_INLINE_FUNCTION
+void PPPMKokkos<DeviceType>::operator()(TagPPPM_poisson_ik_triclinic2, const int &k) const
+{
+// for (j = nylo_in-nylo_out; j <= nyhi_in-nylo_out; j++)
+// for (i = nxlo_in-nxlo_out; i <= nxhi_in-nxlo_out; i++) {
+// d_vdx_brick(k,j,i) = d_work2[n];
+// n += 2;
+// }
+}
+
+template<class DeviceType>
+KOKKOS_INLINE_FUNCTION
+void PPPMKokkos<DeviceType>::operator()(TagPPPM_poisson_ik_triclinic3, const int &k) const
+{
+// int n = (k - (nzlo_in-nzlo_out))*((nyhi_in-nylo_out) - (nylo_in-nylo_out) + 1)*((nxhi_in-nxlo_out) - (nxlo_in-nxlo_out) + 1)*2;
+
+}
+
+template<class DeviceType>
+KOKKOS_INLINE_FUNCTION
+void PPPMKokkos<DeviceType>::operator()(TagPPPM_poisson_ik_triclinic4, const int &k) const
+{
+// int n = (k - (nzlo_in-nzlo_out))*((nyhi_in-nylo_out) - (nylo_in-nylo_out) + 1)*((nxhi_in-nxlo_out) - (nxlo_in-nxlo_out) + 1)*2;
+//
+}
+
+template<class DeviceType>
+KOKKOS_INLINE_FUNCTION
+void PPPMKokkos<DeviceType>::operator()(TagPPPM_poisson_ik_triclinic5, const int &k) const
+{
+// int n = (k - (nzlo_in-nzlo_out))*((nyhi_in-nylo_out) - (nylo_in-nylo_out) + 1)*((nxhi_in-nxlo_out) - (nxlo_in-nxlo_out) + 1)*2;
+//
+}
+
+template<class DeviceType>
+KOKKOS_INLINE_FUNCTION
+void PPPMKokkos<DeviceType>::operator()(TagPPPM_poisson_ik_triclinic6, const int &k) const
+{
+// int n = (k - (nzlo_in-nzlo_out))*((nyhi_in-nylo_out) - (nylo_in-nylo_out) + 1)*((nxhi_in-nxlo_out) - (nxlo_in-nxlo_out) + 1)*2;
+//
+// for (j = nylo_in-nylo_out; j <= nyhi_in-nylo_out; j++)
+// for (i = nxlo_in-nxlo_out; i <= nxhi_in-nxlo_out; i++) {
+// d_vdz_brick(k,j,i) = d_work2[n];
+// n += 2;
+// }
+}
+
+/* ----------------------------------------------------------------------
+ FFT-based Poisson solver for per-atom energy/virial
+------------------------------------------------------------------------- */
+
+template<class DeviceType>
+void PPPMKokkos<DeviceType>::poisson_peratom()
+{
+ int i,j,k,n;
+
+ // merge three outer loops into one for better threading
+
+ numz_inout = (nzhi_in-nzlo_out)-(nzlo_in-nzlo_out) + 1;
+ numy_inout = (nyhi_in-nylo_out)-(nylo_in-nylo_out) + 1;
+ numx_inout = (nxhi_in-nxlo_out)-(nxlo_in-nxlo_out) + 1;
+ const int inum_inout = numz_inout*numy_inout*numx_inout;
+
+ // energy
+
+ if (eflag_atom) {
+ copymode = 1;
+ Kokkos::parallel_for(Kokkos::RangePolicy<DeviceType, TagPPPM_poisson_peratom1>(0,nfft),*this);
+ DeviceType::fence();
+ copymode = 0;
+
+ k_work2.template modify<DeviceType>();
+ k_work2.template sync<LMPHostType>();
+ fft2->compute(work2,work2,-1);
+ k_work2.template modify<LMPHostType>();
+ k_work2.template sync<DeviceType>();
+
+
+ copymode = 1;
+ Kokkos::parallel_for(Kokkos::RangePolicy<DeviceType, TagPPPM_poisson_peratom2>(0,inum_inout),*this);
+ DeviceType::fence();
+ copymode = 0;
+
+ }
+
+ // 6 components of virial in v0 thru v5
+
+ if (!vflag_atom) return;
+
+ copymode = 1;
+ Kokkos::parallel_for(Kokkos::RangePolicy<DeviceType, TagPPPM_poisson_peratom3>(0,nfft),*this);
+ DeviceType::fence();
+ copymode = 0;
+
+ k_work2.template modify<DeviceType>();
+ k_work2.template sync<LMPHostType>();
+ fft2->compute(work2,work2,-1);
+ k_work2.template modify<LMPHostType>();
+ k_work2.template sync<DeviceType>();
+
+
+ copymode = 1;
+ Kokkos::parallel_for(Kokkos::RangePolicy<DeviceType, TagPPPM_poisson_peratom4>(0,inum_inout),*this);
+ DeviceType::fence();
+ copymode = 0;
+
+
+ copymode = 1;
+ Kokkos::parallel_for(Kokkos::RangePolicy<DeviceType, TagPPPM_poisson_peratom5>(0,nfft),*this);
+ DeviceType::fence();
+ copymode = 0;
+
+ k_work2.template modify<DeviceType>();
+ k_work2.template sync<LMPHostType>();
+ fft2->compute(work2,work2,-1);
+ k_work2.template modify<LMPHostType>();
+ k_work2.template sync<DeviceType>();
+
+
+ copymode = 1;
+ Kokkos::parallel_for(Kokkos::RangePolicy<DeviceType, TagPPPM_poisson_peratom6>(0,inum_inout),*this);
+ DeviceType::fence();
+ copymode = 0;
+
+
+ copymode = 1;
+ Kokkos::parallel_for(Kokkos::RangePolicy<DeviceType, TagPPPM_poisson_peratom7>(0,nfft),*this);
+ DeviceType::fence();
+ copymode = 0;
+
+ k_work2.template modify<DeviceType>();
+ k_work2.template sync<LMPHostType>();
+ fft2->compute(work2,work2,-1);
+ k_work2.template modify<LMPHostType>();
+ k_work2.template sync<DeviceType>();
+
+
+ copymode = 1;
+ Kokkos::parallel_for(Kokkos::RangePolicy<DeviceType, TagPPPM_poisson_peratom8>(0,inum_inout),*this);
+ DeviceType::fence();
+ copymode = 0;
+
+ copymode = 1;
+ Kokkos::parallel_for(Kokkos::RangePolicy<DeviceType, TagPPPM_poisson_peratom9>(0,nfft),*this);
+ DeviceType::fence();
+ copymode = 0;
+
+ k_work2.template modify<DeviceType>();
+ k_work2.template sync<LMPHostType>();
+ fft2->compute(work2,work2,-1);
+ k_work2.template modify<LMPHostType>();
+ k_work2.template sync<DeviceType>();
+
+
+ copymode = 1;
+ Kokkos::parallel_for(Kokkos::RangePolicy<DeviceType, TagPPPM_poisson_peratom10>(0,inum_inout),*this);
+ DeviceType::fence();
+ copymode = 0;
+
+
+ copymode = 1;
+ Kokkos::parallel_for(Kokkos::RangePolicy<DeviceType, TagPPPM_poisson_peratom11>(0,nfft),*this);
+ DeviceType::fence();
+ copymode = 0;
+
+ k_work2.template modify<DeviceType>();
+ k_work2.template sync<LMPHostType>();
+ fft2->compute(work2,work2,-1);
+ k_work2.template modify<LMPHostType>();
+ k_work2.template sync<DeviceType>();
+
+
+ copymode = 1;
+ Kokkos::parallel_for(Kokkos::RangePolicy<DeviceType, TagPPPM_poisson_peratom12>(0,inum_inout),*this);
+ DeviceType::fence();
+ copymode = 0;
+
+
+ copymode = 1;
+ Kokkos::parallel_for(Kokkos::RangePolicy<DeviceType, TagPPPM_poisson_peratom13>(0,nfft),*this);
+ DeviceType::fence();
+ copymode = 0;
+
+ k_work2.template modify<DeviceType>();
+ k_work2.template sync<LMPHostType>();
+ fft2->compute(work2,work2,-1);
+ k_work2.template modify<LMPHostType>();
+ k_work2.template sync<DeviceType>();
+
+
+ copymode = 1;
+ Kokkos::parallel_for(Kokkos::RangePolicy<DeviceType, TagPPPM_poisson_peratom14>(0,inum_inout),*this);
+ DeviceType::fence();
+ copymode = 0;
+
+}
+
+template<class DeviceType>
+KOKKOS_INLINE_FUNCTION
+void PPPMKokkos<DeviceType>::operator()(TagPPPM_poisson_peratom1, const int &i) const
+{
+ int n = 2*i;
+
+ d_work2[n] = d_work1[n];
+ d_work2[n+1] = d_work1[n+1];
+ n += 2;
+}
+
+template<class DeviceType>
+KOKKOS_INLINE_FUNCTION
+void PPPMKokkos<DeviceType>::operator()(TagPPPM_poisson_peratom2, const int &ii) const
+{
+ const int n = ii*2;
+ int k = ii/(numy_inout*numx_inout);
+ int j = (ii - k*numy_inout*numx_inout) / numx_inout;
+ int i = ii - k*numy_inout*numx_inout - j*numx_inout;
+ k += nzlo_in-nzlo_out;
+ j += nylo_in-nylo_out;
+ i += nxlo_in-nxlo_out;
+ d_u_brick(k,j,i) = d_work2[n];
+}
+
+template<class DeviceType>
+KOKKOS_INLINE_FUNCTION
+void PPPMKokkos<DeviceType>::operator()(TagPPPM_poisson_peratom3, const int &i) const
+{
+ int n = 2*i;
+
+ d_work2[n] = d_work1[n]*d_vg(i,0);
+ d_work2[n+1] = d_work1[n+1]*d_vg(i,0);
+ n += 2;
+}
+
+template<class DeviceType>
+KOKKOS_INLINE_FUNCTION
+void PPPMKokkos<DeviceType>::operator()(TagPPPM_poisson_peratom4, const int &ii) const
+{
+ const int n = ii*2;
+ int k = ii/(numy_inout*numx_inout);
+ int j = (ii - k*numy_inout*numx_inout) / numx_inout;
+ int i = ii - k*numy_inout*numx_inout - j*numx_inout;
+ k += nzlo_in-nzlo_out;
+ j += nylo_in-nylo_out;
+ i += nxlo_in-nxlo_out;
+ d_v0_brick(k,j,i) = d_work2[n];
+}
+
+template<class DeviceType>
+KOKKOS_INLINE_FUNCTION
+void PPPMKokkos<DeviceType>::operator()(TagPPPM_poisson_peratom5, const int &i) const
+{
+ int n = 2*i;
+
+ d_work2[n] = d_work1[n]*d_vg(i,1);
+ d_work2[n+1] = d_work1[n+1]*d_vg(i,1);
+ n += 2;
+}
+
+template<class DeviceType>
+KOKKOS_INLINE_FUNCTION
+void PPPMKokkos<DeviceType>::operator()(TagPPPM_poisson_peratom6, const int &ii) const
+{
+ const int n = ii*2;
+ int k = ii/(numy_inout*numx_inout);
+ int j = (ii - k*numy_inout*numx_inout) / numx_inout;
+ int i = ii - k*numy_inout*numx_inout - j*numx_inout;
+ k += nzlo_in-nzlo_out;
+ j += nylo_in-nylo_out;
+ i += nxlo_in-nxlo_out;
+ d_v1_brick(k,j,i) = d_work2[n];
+}
+
+template<class DeviceType>
+KOKKOS_INLINE_FUNCTION
+void PPPMKokkos<DeviceType>::operator()(TagPPPM_poisson_peratom7, const int &i) const
+{
+ int n = 2*i;
+
+ d_work2[n] = d_work1[n]*d_vg(i,2);
+ d_work2[n+1] = d_work1[n+1]*d_vg(i,2);
+ n += 2;
+}
+
+template<class DeviceType>
+KOKKOS_INLINE_FUNCTION
+void PPPMKokkos<DeviceType>::operator()(TagPPPM_poisson_peratom8, const int &ii) const
+{
+ const int n = ii*2;
+ int k = ii/(numy_inout*numx_inout);
+ int j = (ii - k*numy_inout*numx_inout) / numx_inout;
+ int i = ii - k*numy_inout*numx_inout - j*numx_inout;
+ k += nzlo_in-nzlo_out;
+ j += nylo_in-nylo_out;
+ i += nxlo_in-nxlo_out;
+ d_v2_brick(k,j,i) = d_work2[n];
+}
+
+template<class DeviceType>
+KOKKOS_INLINE_FUNCTION
+void PPPMKokkos<DeviceType>::operator()(TagPPPM_poisson_peratom9, const int &i) const
+{
+ int n = 2*i;
+
+ d_work2[n] = d_work1[n]*d_vg(i,3);
+ d_work2[n+1] = d_work1[n+1]*d_vg(i,3);
+ n += 2;
+}
+
+template<class DeviceType>
+KOKKOS_INLINE_FUNCTION
+void PPPMKokkos<DeviceType>::operator()(TagPPPM_poisson_peratom10, const int &ii) const
+{
+ const int n = ii*2;
+ int k = ii/(numy_inout*numx_inout);
+ int j = (ii - k*numy_inout*numx_inout) / numx_inout;
+ int i = ii - k*numy_inout*numx_inout - j*numx_inout;
+ k += nzlo_in-nzlo_out;
+ j += nylo_in-nylo_out;
+ i += nxlo_in-nxlo_out;
+ d_v3_brick(k,j,i) = d_work2[n];
+}
+
+template<class DeviceType>
+KOKKOS_INLINE_FUNCTION
+void PPPMKokkos<DeviceType>::operator()(TagPPPM_poisson_peratom11, const int &i) const
+{
+ int n = 2*i;
+
+ d_work2[n] = d_work1[n]*d_vg(i,4);
+ d_work2[n+1] = d_work1[n+1]*d_vg(i,4);
+ n += 2;
+}
+
+template<class DeviceType>
+KOKKOS_INLINE_FUNCTION
+void PPPMKokkos<DeviceType>::operator()(TagPPPM_poisson_peratom12, const int &ii) const
+{
+ const int n = ii*2;
+ int k = ii/(numy_inout*numx_inout);
+ int j = (ii - k*numy_inout*numx_inout) / numx_inout;
+ int i = ii - k*numy_inout*numx_inout - j*numx_inout;
+ k += nzlo_in-nzlo_out;
+ j += nylo_in-nylo_out;
+ i += nxlo_in-nxlo_out;
+ d_v4_brick(k,j,i) = d_work2[n];
+}
+
+template<class DeviceType>
+KOKKOS_INLINE_FUNCTION
+void PPPMKokkos<DeviceType>::operator()(TagPPPM_poisson_peratom13, const int &i) const
+{
+ int n = 2*i;
+
+ d_work2[n] = d_work1[n]*d_vg(i,5);
+ d_work2[n+1] = d_work1[n+1]*d_vg(i,5);
+ n += 2;
+}
+
+template<class DeviceType>
+KOKKOS_INLINE_FUNCTION
+void PPPMKokkos<DeviceType>::operator()(TagPPPM_poisson_peratom14, const int &ii) const
+{
+ const int n = ii*2;
+ int k = ii/(numy_inout*numx_inout);
+ int j = (ii - k*numy_inout*numx_inout) / numx_inout;
+ int i = ii - k*numy_inout*numx_inout - j*numx_inout;
+ k += nzlo_in-nzlo_out;
+ j += nylo_in-nylo_out;
+ i += nxlo_in-nxlo_out;
+ d_v5_brick(k,j,i) = d_work2[n];
+}
+/* ----------------------------------------------------------------------
+ interpolate from grid to get electric field & force on my particles
+------------------------------------------------------------------------- */
+
+template<class DeviceType>
+void PPPMKokkos<DeviceType>::fieldforce()
+{
+ fieldforce_ik();
+}
+
+/* ----------------------------------------------------------------------
+ interpolate from grid to get electric field & force on my particles for ik
+------------------------------------------------------------------------- */
+
+template<class DeviceType>
+void PPPMKokkos<DeviceType>::fieldforce_ik()
+{
+ // loop over my charges, interpolate electric field from nearby grid points
+ // (nx,ny,nz) = global coords of grid pt to "lower left" of charge
+ // (dx,dy,dz) = distance to "lower left" grid pt
+ // (mx,my,mz) = global coords of moving stencil pt
+ // ek = 3 components of E-field on particle
+
+ int nlocal = atomKK->nlocal;
+
+ copymode = 1;
+ Kokkos::parallel_for(Kokkos::RangePolicy<DeviceType, TagPPPM_fieldforce_ik>(0,nlocal),*this);
+ DeviceType::fence();
+ copymode = 0;
+}
+
+template<class DeviceType>
+KOKKOS_INLINE_FUNCTION
+void PPPMKokkos<DeviceType>::operator()(TagPPPM_fieldforce_ik, const int &i) const
+{
+ int l,m,n,nx,ny,nz,mx,my,mz;
+ FFT_SCALAR dx,dy,dz,x0,y0,z0;
+ FFT_SCALAR ekx,eky,ekz;
+
+ nx = d_part2grid(i,0);
+ ny = d_part2grid(i,1);
+ nz = d_part2grid(i,2);
+ dx = nx+shiftone - (x(i,0)-boxlo[0])*delxinv;
+ dy = ny+shiftone - (x(i,1)-boxlo[1])*delyinv;
+ dz = nz+shiftone - (x(i,2)-boxlo[2])*delzinv;
+
+ nz -= nzlo_out;
+ ny -= nylo_out;
+ nx -= nxlo_out;
+
+ //compute_rho1d(i,dx,dy,dz); // hasn't changed from make_rho
+
+ ekx = eky = ekz = ZEROF;
+ for (n = nlower; n <= nupper; n++) {
+ mz = n+nz;
+ z0 = d_rho1d(i,n+order/2,2);
+ for (m = nlower; m <= nupper; m++) {
+ my = m+ny;
+ y0 = z0*d_rho1d(i,m+order/2,1);
+ for (l = nlower; l <= nupper; l++) {
+ mx = l+nx;
+ x0 = y0*d_rho1d(i,l+order/2,0);
+ ekx -= x0*d_vdx_brick(mz,my,mx);
+ eky -= x0*d_vdy_brick(mz,my,mx);
+ ekz -= x0*d_vdz_brick(mz,my,mx);
+ }
+ }
+ }
+
+ // convert E-field to force
+
+ const double qfactor = qqrd2e * scale * q[i];
+ f(i,0) += qfactor*ekx;
+ f(i,1) += qfactor*eky;
+ if (slabflag != 2) f(i,2) += qfactor*ekz;
+}
+
+/* ----------------------------------------------------------------------
+ interpolate from grid to get per-atom energy/virial
+------------------------------------------------------------------------- */
+
+template<class DeviceType>
+void PPPMKokkos<DeviceType>::fieldforce_peratom()
+{
+ // loop over my charges, interpolate from nearby grid points
+ // (nx,ny,nz) = global coords of grid pt to "lower left" of charge
+ // (dx,dy,dz) = distance to "lower left" grid pt
+ // (mx,my,mz) = global coords of moving stencil pt
+
+ int nlocal = atomKK->nlocal;
+
+ copymode = 1;
+ Kokkos::parallel_for(Kokkos::RangePolicy<DeviceType, TagPPPM_fieldforce_peratom>(0,nlocal),*this);
+ DeviceType::fence();
+ copymode = 0;
+}
+
+template<class DeviceType>
+KOKKOS_INLINE_FUNCTION
+void PPPMKokkos<DeviceType>::operator()(TagPPPM_fieldforce_peratom, const int &i) const
+{
+ int l,m,n,nx,ny,nz,mx,my,mz;
+ FFT_SCALAR dx,dy,dz,x0,y0,z0;
+ FFT_SCALAR u,v0,v1,v2,v3,v4,v5;
+
+ nx = d_part2grid(i,0);
+ ny = d_part2grid(i,1);
+ nz = d_part2grid(i,2);
+ dx = nx+shiftone - (x(i,0)-boxlo[0])*delxinv;
+ dy = ny+shiftone - (x(i,1)-boxlo[1])*delyinv;
+ dz = nz+shiftone - (x(i,2)-boxlo[2])*delzinv;
+
+ nz -= nzlo_out;
+ ny -= nylo_out;
+ nx -= nxlo_out;
+
+ compute_rho1d(i,dx,dy,dz);
+
+ u = v0 = v1 = v2 = v3 = v4 = v5 = ZEROF;
+ for (n = nlower; n <= nupper; n++) {
+ mz = n+nz;
+ z0 = d_rho1d(i,n+order/2,2);
+ for (m = nlower; m <= nupper; m++) {
+ my = m+ny;
+ y0 = z0*d_rho1d(i,m+order/2,1);
+ for (l = nlower; l <= nupper; l++) {
+ mx = l+nx;
+ x0 = y0*d_rho1d(i,l+order/2,0);
+ if (eflag_atom) u += x0*d_u_brick(mz,my,mx);
+ if (vflag_atom) {
+ v0 += x0*d_v0_brick(mz,my,mx);
+ v1 += x0*d_v1_brick(mz,my,mx);
+ v2 += x0*d_v2_brick(mz,my,mx);
+ v3 += x0*d_v3_brick(mz,my,mx);
+ v4 += x0*d_v4_brick(mz,my,mx);
+ v5 += x0*d_v5_brick(mz,my,mx);
+ }
+ }
+ }
+ }
+
+ if (eflag_atom) d_eatom[i] += q[i]*u;
+ if (vflag_atom) {
+ d_vatom(i,0) += q[i]*v0;
+ d_vatom(i,1) += q[i]*v1;
+ d_vatom(i,2) += q[i]*v2;
+ d_vatom(i,3) += q[i]*v3;
+ d_vatom(i,4) += q[i]*v4;
+ d_vatom(i,5) += q[i]*v5;
+ }
+}
+
+/* ----------------------------------------------------------------------
+ pack own values to buf to send to another proc
+------------------------------------------------------------------------- */
+
+template<class DeviceType>
+void PPPMKokkos<DeviceType>::pack_forward_kokkos(int flag, Kokkos::DualView<FFT_SCALAR*,Kokkos::LayoutRight,LMPDeviceType> &k_buf, int nlist, DAT::tdual_int_2d &k_list, int index)
+{
+ typename AT::t_int_2d_um d_list = k_list.view<DeviceType>();
+ d_list_index = Kokkos::subview(d_list,index,Kokkos::ALL());
+ d_buf = k_buf.view<DeviceType>();
+
+ nx = (nxhi_out-nxlo_out+1);
+ ny = (nyhi_out-nylo_out+1);
+
+ if (flag == FORWARD_IK) {
+ copymode = 1;
+ Kokkos::parallel_for(Kokkos::RangePolicy<DeviceType, TagPPPM_pack_forward1>(0,nlist),*this);
+ DeviceType::fence();
+ copymode = 0;
+ } else if (flag == FORWARD_IK_PERATOM) {
+ copymode = 1;
+ Kokkos::parallel_for(Kokkos::RangePolicy<DeviceType, TagPPPM_pack_forward2>(0,nlist),*this);
+ DeviceType::fence();
+ copymode = 0;
+ }
+}
+
+template<class DeviceType>
+KOKKOS_INLINE_FUNCTION
+void PPPMKokkos<DeviceType>::operator()(TagPPPM_pack_forward1, const int &i) const
+{
+ const double dlist = (double) d_list_index[i];
+ const int iz = (int) (dlist/(nx*ny));
+ const int iy = (int) ((dlist - iz*nx*ny)/nx);
+ const int ix = d_list_index[i] - iz*nx*ny - iy*nx;
+ d_buf[3*i] = d_vdx_brick(iz,iy,ix);
+ d_buf[3*i+1] = d_vdy_brick(iz,iy,ix);
+ d_buf[3*i+2] = d_vdz_brick(iz,iy,ix);
+}
+
+template<class DeviceType>
+KOKKOS_INLINE_FUNCTION
+void PPPMKokkos<DeviceType>::operator()(TagPPPM_pack_forward2, const int &i) const
+{
+ const double dlist = (double) d_list_index[i];
+ const int iz = (int) (dlist/(nx*ny));
+ const int iy = (int) ((dlist - iz*nx*ny)/nx);
+ const int ix = d_list_index[i] - iz*nx*ny - iy*nx;
+ if (eflag_atom) d_buf[7*i] = d_u_brick(iz,iy,ix);
+ if (vflag_atom) {
+ d_buf[7*i+1] = d_v0_brick(iz,iy,ix);
+ d_buf[7*i+2] = d_v1_brick(iz,iy,ix);
+ d_buf[7*i+3] = d_v2_brick(iz,iy,ix);
+ d_buf[7*i+4] = d_v3_brick(iz,iy,ix);
+ d_buf[7*i+5] = d_v4_brick(iz,iy,ix);
+ d_buf[7*i+6] = d_v5_brick(iz,iy,ix);
+ }
+}
+/* ----------------------------------------------------------------------
+ unpack another proc's own values from buf and set own ghost values
+------------------------------------------------------------------------- */
+
+template<class DeviceType>
+void PPPMKokkos<DeviceType>::unpack_forward_kokkos(int flag, Kokkos::DualView<FFT_SCALAR*,Kokkos::LayoutRight,LMPDeviceType> &k_buf, int nlist, DAT::tdual_int_2d &k_list, int index)
+{
+ typename AT::t_int_2d_um d_list = k_list.view<DeviceType>();
+ d_list_index = Kokkos::subview(d_list,index,Kokkos::ALL());
+ d_buf = k_buf.view<DeviceType>();
+
+ nx = (nxhi_out-nxlo_out+1);
+ ny = (nyhi_out-nylo_out+1);
+
+ if (flag == FORWARD_IK) {
+ copymode = 1;
+ Kokkos::parallel_for(Kokkos::RangePolicy<DeviceType, TagPPPM_unpack_forward1>(0,nlist),*this);
+ DeviceType::fence();
+ copymode = 0;
+ } else if (flag == FORWARD_IK_PERATOM) {
+ copymode = 1;
+ Kokkos::parallel_for(Kokkos::RangePolicy<DeviceType, TagPPPM_unpack_forward2>(0,nlist),*this);
+ DeviceType::fence();
+ copymode = 0;
+ }
+}
+
+template<class DeviceType>
+KOKKOS_INLINE_FUNCTION
+void PPPMKokkos<DeviceType>::operator()(TagPPPM_unpack_forward1, const int &i) const
+{
+ const double dlist = (double) d_list_index[i];
+ const int iz = (int) (dlist/(nx*ny));
+ const int iy = (int) ((dlist - iz*nx*ny)/nx);
+ const int ix = d_list_index[i] - iz*nx*ny - iy*nx;
+ d_vdx_brick(iz,iy,ix) = d_buf[3*i];
+ d_vdy_brick(iz,iy,ix) = d_buf[3*i+1];
+ d_vdz_brick(iz,iy,ix) = d_buf[3*i+2];
+}
+
+template<class DeviceType>
+KOKKOS_INLINE_FUNCTION
+void PPPMKokkos<DeviceType>::operator()(TagPPPM_unpack_forward2, const int &i) const
+{
+ const double dlist = (double) d_list_index[i];
+ const int iz = (int) (dlist/(nx*ny));
+ const int iy = (int) ((dlist - iz*nx*ny)/nx);
+ const int ix = d_list_index[i] - iz*nx*ny - iy*nx;
+ if (eflag_atom) d_u_brick(iz,iy,ix) = d_buf[7*i];
+ if (vflag_atom) {
+ d_v0_brick(iz,iy,ix) = d_buf[7*i+1];
+ d_v1_brick(iz,iy,ix) = d_buf[7*i+2];
+ d_v2_brick(iz,iy,ix) = d_buf[7*i+3];
+ d_v3_brick(iz,iy,ix) = d_buf[7*i+4];
+ d_v4_brick(iz,iy,ix) = d_buf[7*i+5];
+ d_v5_brick(iz,iy,ix) = d_buf[7*i+6];
+ }
+}
+
+/* ----------------------------------------------------------------------
+ pack ghost values into buf to send to another proc
+------------------------------------------------------------------------- */
+
+template<class DeviceType>
+void PPPMKokkos<DeviceType>::pack_reverse_kokkos(int flag, Kokkos::DualView<FFT_SCALAR*,Kokkos::LayoutRight,LMPDeviceType> &k_buf, int nlist, DAT::tdual_int_2d &k_list, int index)
+{
+ typename AT::t_int_2d_um d_list = k_list.view<DeviceType>();
+ d_list_index = Kokkos::subview(d_list,index,Kokkos::ALL());
+ d_buf = k_buf.view<DeviceType>();
+
+ nx = (nxhi_out-nxlo_out+1);
+ ny = (nyhi_out-nylo_out+1);
+
+ copymode = 1;
+ Kokkos::parallel_for(Kokkos::RangePolicy<DeviceType, TagPPPM_pack_reverse>(0,nlist),*this);
+ DeviceType::fence();
+ copymode = 0;
+}
+
+template<class DeviceType>
+KOKKOS_INLINE_FUNCTION
+void PPPMKokkos<DeviceType>::operator()(TagPPPM_pack_reverse, const int &i) const
+{
+ const double dlist = (double) d_list_index[i];
+ const int iz = (int) (dlist/(nx*ny));
+ const int iy = (int) ((dlist - iz*nx*ny)/nx);
+ const int ix = d_list_index[i] - iz*nx*ny - iy*nx;
+ d_buf[i] = d_density_brick(iz,iy,ix);
+}
+
+/* ----------------------------------------------------------------------
+ unpack another proc's ghost values from buf and add to own values
+------------------------------------------------------------------------- */
+
+template<class DeviceType>
+void PPPMKokkos<DeviceType>::unpack_reverse_kokkos(int flag, Kokkos::DualView<FFT_SCALAR*,Kokkos::LayoutRight,LMPDeviceType> &k_buf, int nlist, DAT::tdual_int_2d &k_list, int index)
+{
+ typename AT::t_int_2d_um d_list = k_list.view<DeviceType>();
+ d_list_index = Kokkos::subview(d_list,index,Kokkos::ALL());
+ d_buf = k_buf.view<DeviceType>();
+
+ int nx = (nxhi_out-nxlo_out+1);
+ int ny = (nyhi_out-nylo_out+1);
+
+ copymode = 1;
+ Kokkos::parallel_for(Kokkos::RangePolicy<DeviceType, TagPPPM_unpack_reverse>(0,nlist),*this);
+ DeviceType::fence();
+ copymode = 0;
+}
+
+template<class DeviceType>
+KOKKOS_INLINE_FUNCTION
+void PPPMKokkos<DeviceType>::operator()(TagPPPM_unpack_reverse, const int &i) const
+{
+ const double dlist = (double) d_list_index[i];
+ const int iz = (int) (dlist/(nx*ny));
+ const int iy = (int) ((dlist - iz*nx*ny)/nx);
+ const int ix = d_list_index[i] - iz*nx*ny - iy*nx;
+ d_density_brick(iz,iy,ix) += d_buf[i];
+}
+
+/* ----------------------------------------------------------------------
+ map nprocs to NX by NY grid as PX by PY procs - return optimal px,py
+------------------------------------------------------------------------- */
+
+template<class DeviceType>
+void PPPMKokkos<DeviceType>::procs2grid2d(int nprocs, int nx, int ny, int *px, int *py)
+{
+ // loop thru all possible factorizations of nprocs
+ // surf = surface area of largest proc sub-domain
+ // innermost if test minimizes surface area and surface/volume ratio
+
+ int bestsurf = 2 * (nx + ny);
+ int bestboxx = 0;
+ int bestboxy = 0;
+
+ int boxx,boxy,surf,ipx,ipy;
+
+ ipx = 1;
+ while (ipx <= nprocs) {
+ if (nprocs % ipx == 0) {
+ ipy = nprocs/ipx;
+ boxx = nx/ipx;
+ if (nx % ipx) boxx++;
+ boxy = ny/ipy;
+ if (ny % ipy) boxy++;
+ surf = boxx + boxy;
+ if (surf < bestsurf ||
+ (surf == bestsurf && boxx*boxy > bestboxx*bestboxy)) {
+ bestsurf = surf;
+ bestboxx = boxx;
+ bestboxy = boxy;
+ *px = ipx;
+ *py = ipy;
+ }
+ }
+ ipx++;
+ }
+}
+
+/* ----------------------------------------------------------------------
+ charge assignment into rho1d
+ dx,dy,dz = distance of particle from "lower left" grid point
+------------------------------------------------------------------------- */
+
+template<class DeviceType>
+KOKKOS_INLINE_FUNCTION
+void PPPMKokkos<DeviceType>::compute_rho1d(const int i, const FFT_SCALAR &dx, const FFT_SCALAR &dy,
+ const FFT_SCALAR &dz) const
+{
+ int k,l;
+ FFT_SCALAR r1,r2,r3;
+
+ for (k = (1-order)/2; k <= order/2; k++) {
+ r1 = r2 = r3 = ZEROF;
+
+ for (l = order-1; l >= 0; l--) {
+ r1 = d_rho_coeff(l,k-(1-order)/2) + r1*dx;
+ r2 = d_rho_coeff(l,k-(1-order)/2) + r2*dy;
+ r3 = d_rho_coeff(l,k-(1-order)/2) + r3*dz;
+ }
+ d_rho1d(i,k+order/2,0) = r1;
+ d_rho1d(i,k+order/2,1) = r2;
+ d_rho1d(i,k+order/2,2) = r3;
+ }
+}
+
+/* ----------------------------------------------------------------------
+ generate coeffients for the weight function of order n
+
+ (n-1)
+ Wn(x) = Sum wn(k,x) , Sum is over every other integer
+ k=-(n-1)
+ For k=-(n-1),-(n-1)+2, ....., (n-1)-2,n-1
+ k is odd integers if n is even and even integers if n is odd
+ ---
+ | n-1
+ | Sum a(l,j)*(x-k/2)**l if abs(x-k/2) < 1/2
+ wn(k,x) = < l=0
+ |
+ | 0 otherwise
+ ---
+ a coeffients are packed into the array rho_coeff to eliminate zeros
+ rho_coeff(l,((k+mod(n+1,2))/2) = a(l,k)
+------------------------------------------------------------------------- */
+
+template<class DeviceType>
+void PPPMKokkos<DeviceType>::compute_rho_coeff()
+{
+ int j,k,l,m;
+ FFT_SCALAR s;
+
+ //FFT_SCALAR **a;
+ //memory->create2d_offset(a,order,-order,order,"pppm:a");
+ FFT_SCALAR a[order][2*order+1];
+
+ for (k = 0; k <= 2*order; k++)
+ for (l = 0; l < order; l++)
+ a[l][k] = 0.0;
+
+ a[0][order] = 1.0;
+ for (j = 1; j < order; j++) {
+ for (k = -j; k <= j; k += 2) {
+ s = 0.0;
+ for (l = 0; l < j; l++) {
+ a[l+1][k+order] = (a[l][k+1+order]-a[l][k-1+order]) / (l+1);
+#ifdef FFT_SINGLE
+ s += powf(0.5,(float) l+1) *
+ (a[l][k-1+order] + powf(-1.0,(float) l) * a[l][k+1+order]) / (l+1);
+#else
+ s += pow(0.5,(double) l+1) *
+ (a[l][k-1+order] + pow(-1.0,(double) l) * a[l][k+1+order]) / (l+1);
+#endif
+ }
+ a[0][k+order] = s;
+ }
+ }
+
+ m = (1-order)/2;
+ for (k = -(order-1); k < order; k += 2) {
+ for (l = 0; l < order; l++)
+ h_rho_coeff(l,m-(1-order)/2) = a[l][k+order];
+ m++;
+ }
+ //memory->destroy2d_offset(a,-order);
+}
+
+/* ----------------------------------------------------------------------
+ Slab-geometry correction term to dampen inter-slab interactions between
+ periodically repeating slabs. Yields good approximation to 2D Ewald if
+ adequate empty space is left between repeating slabs (J. Chem. Phys.
+ 111, 3155). Slabs defined here to be parallel to the xy plane. Also
+ extended to non-neutral systems (J. Chem. Phys. 131, 094107).
+------------------------------------------------------------------------- */
+
+template<class DeviceType>
+void PPPMKokkos<DeviceType>::slabcorr()
+{
+ // compute local contribution to global dipole moment
+
+ zprd = domain->zprd;
+ int nlocal = atomKK->nlocal;
+
+ double dipole = 0.0;
+ copymode = 1;
+ Kokkos::parallel_reduce(Kokkos::RangePolicy<DeviceType, TagPPPM_slabcorr1>(0,nlocal),*this,dipole);
+ DeviceType::fence();
+ copymode = 0;
+
+ // sum local contributions to get global dipole moment
+
+ dipole_all;
+ MPI_Allreduce(&dipole,&dipole_all,1,MPI_DOUBLE,MPI_SUM,world);
+
+ // need to make non-neutral systems and/or
+ // per-atomKK energy translationally invariant
+
+ dipole_r2 = 0.0;
+ if (eflag_atom || fabs(qsum) > SMALL) {
+ copymode = 1;
+ Kokkos::parallel_reduce(Kokkos::RangePolicy<DeviceType, TagPPPM_slabcorr2>(0,nlocal),*this,dipole_r2);
+ DeviceType::fence();
+ copymode = 0;
+
+ // sum local contributions
+
+ double tmp;
+ MPI_Allreduce(&dipole_r2,&tmp,1,MPI_DOUBLE,MPI_SUM,world);
+ dipole_r2 = tmp;
+ }
+
+ // compute corrections
+
+ const double e_slabcorr = MY_2PI*(dipole_all*dipole_all -
+ qsum*dipole_r2 - qsum*qsum*zprd*zprd/12.0)/volume;
+ qscale = qqrd2e * scale;
+
+ if (eflag_global) energy += qscale * e_slabcorr;
+
+ // per-atomKK energy
+
+ if (eflag_atom) {
+ efact = qscale * MY_2PI/volume;
+ copymode = 1;
+ Kokkos::parallel_for(Kokkos::RangePolicy<DeviceType, TagPPPM_slabcorr3>(0,nlocal),*this);
+ DeviceType::fence();
+ copymode = 0;
+ }
+
+ // add on force corrections
+
+ ffact = qscale * (-4.0*MY_PI/volume);
+
+ copymode = 1;
+ Kokkos::parallel_for(Kokkos::RangePolicy<DeviceType, TagPPPM_slabcorr4>(0,nlocal),*this);
+ DeviceType::fence();
+ copymode = 0;
+}
+
+template<class DeviceType>
+KOKKOS_INLINE_FUNCTION
+void PPPMKokkos<DeviceType>::operator()(TagPPPM_slabcorr1, const int &i, double &dipole) const
+{
+ dipole += q[i]*x(i,2);
+}
+
+template<class DeviceType>
+KOKKOS_INLINE_FUNCTION
+void PPPMKokkos<DeviceType>::operator()(TagPPPM_slabcorr2, const int &i, double &dipole_r2) const
+{
+ dipole_r2 += q[i]*x(i,2)*x(i,2);
+}
+
+template<class DeviceType>
+KOKKOS_INLINE_FUNCTION
+void PPPMKokkos<DeviceType>::operator()(TagPPPM_slabcorr3, const int &i) const
+{
+ d_eatom[i] += efact * q[i]*(x(i,2)*dipole_all - 0.5*(dipole_r2 +
+ qsum*x(i,2)*x(i,2)) - qsum*zprd*zprd/12.0);
+}
+
+template<class DeviceType>
+KOKKOS_INLINE_FUNCTION
+void PPPMKokkos<DeviceType>::operator()(TagPPPM_slabcorr4, const int &i) const
+{
+ f(i,2) += ffact * q[i]*(dipole_all - qsum*x(i,2));
+}
+
+/* ----------------------------------------------------------------------
+ perform and time the 1d FFTs required for N timesteps
+------------------------------------------------------------------------- */
+
+template<class DeviceType>
+int PPPMKokkos<DeviceType>::timing_1d(int n, double &time1d)
+{
+ double time1,time2;
+
+ copymode = 1;
+ Kokkos::parallel_for(Kokkos::RangePolicy<DeviceType, TagPPPM_timing_zero>(0,2*nfft_both),*this);
+ DeviceType::fence();
+ copymode = 0;
+
+ MPI_Barrier(world);
+ time1 = MPI_Wtime();
+
+ for (int i = 0; i < n; i++) {
+ fft1->timing1d(work1,nfft_both,1);
+ fft2->timing1d(work1,nfft_both,-1);
+ fft2->timing1d(work1,nfft_both,-1);
+ fft2->timing1d(work1,nfft_both,-1);
+ }
+
+ MPI_Barrier(world);
+ time2 = MPI_Wtime();
+ time1d = time2 - time1;
+
+ return 4;
+}
+
+template<class DeviceType>
+KOKKOS_INLINE_FUNCTION
+void PPPMKokkos<DeviceType>::operator()(TagPPPM_timing_zero, const int &i) const
+{
+ d_work1[i] = ZEROF;
+}
+
+/* ----------------------------------------------------------------------
+ perform and time the 3d FFTs required for N timesteps
+------------------------------------------------------------------------- */
+
+template<class DeviceType>
+int PPPMKokkos<DeviceType>::timing_3d(int n, double &time3d)
+{
+ double time1,time2;
+
+ copymode = 1;
+ Kokkos::parallel_for(Kokkos::RangePolicy<DeviceType, TagPPPM_timing_zero>(0,2*nfft_both),*this);
+ DeviceType::fence();
+ copymode = 0;
+
+ MPI_Barrier(world);
+ time1 = MPI_Wtime();
+
+ for (int i = 0; i < n; i++) {
+ fft1->compute(work1,work1,1);
+ fft2->compute(work1,work1,-1);
+ fft2->compute(work1,work1,-1);
+ fft2->compute(work1,work1,-1);
+ }
+
+ MPI_Barrier(world);
+ time2 = MPI_Wtime();
+ time3d = time2 - time1;
+
+ return 4;
+}
+
+/* ----------------------------------------------------------------------
+ memory usage of local arrays
+------------------------------------------------------------------------- */
+
+template<class DeviceType>
+double PPPMKokkos<DeviceType>::memory_usage()
+{
+ double bytes = nmax*3 * sizeof(double);
+ int nbrick = (nxhi_out-nxlo_out+1) * (nyhi_out-nylo_out+1) *
+ (nzhi_out-nzlo_out+1);
+ bytes += 4 * nbrick * sizeof(FFT_SCALAR);
+ if (triclinic) bytes += 3 * nfft_both * sizeof(double);
+ bytes += 6 * nfft_both * sizeof(double);
+ bytes += nfft_both * sizeof(double);
+ bytes += nfft_both*5 * sizeof(FFT_SCALAR);
+
+ if (peratom_allocate_flag)
+ bytes += 6 * nbrick * sizeof(FFT_SCALAR);
+
+ bytes += cg->memory_usage();
+
+ return bytes;
+}
+
+namespace LAMMPS_NS {
+template class PPPMKokkos<LMPDeviceType>;
+#ifdef KOKKOS_HAVE_CUDA
+template class PPPMKokkos<LMPHostType>;
+#endif
+}
diff --git a/src/KOKKOS/pppm_kokkos.h b/src/KOKKOS/pppm_kokkos.h
new file mode 100644
index 0000000000..4e6bb1d74c
--- /dev/null
+++ b/src/KOKKOS/pppm_kokkos.h
@@ -0,0 +1,552 @@
+/* -*- c++ -*- ----------------------------------------------------------
+ LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
+ http://lammps.sandia.gov, Sandia National Laboratories
+ Steve Plimpton, sjplimp@sandia.gov
+
+ Copyright (2003) Sandia Corporation. Under the terms of Contract
+ DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
+ certain rights in this software. This software is distributed under
+ the GNU General Public License.
+
+ See the README file in the top-level LAMMPS directory.
+------------------------------------------------------------------------- */
+
+#ifdef KSPACE_CLASS
+
+KSpaceStyle(pppm/kk,PPPMKokkos<LMPDeviceType>)
+KSpaceStyle(pppm/kk/device,PPPMKokkos<LMPDeviceType>)
+KSpaceStyle(pppm/kk/host,PPPMKokkos<LMPHostType>)
+
+#else
+
+#ifndef LMP_PPPM_KOKKOS_H
+#define LMP_PPPM_KOKKOS_H
+
+#include "pppm.h"
+#include "gridcomm_kokkos.h"
+#include "kokkos_type.h"
+
+namespace LAMMPS_NS {
+
+struct TagPPPM_setup1{};
+struct TagPPPM_setup2{};
+struct TagPPPM_setup3{};
+struct TagPPPM_setup4{};
+struct TagPPPM_compute_gf_ik{};
+struct TagPPPM_compute_gf_ik_triclinic{};
+struct TagPPPM_self1{};
+struct TagPPPM_self2{};
+struct TagPPPM_brick2fft{};
+struct TagPPPM_particle_map{};
+struct TagPPPM_make_rho_zero{};
+struct TagPPPM_make_rho_atomic{};
+struct TagPPPM_make_rho{};
+struct TagPPPM_poisson_ik1{};
+struct TagPPPM_poisson_ik2{};
+struct TagPPPM_poisson_ik3{};
+struct TagPPPM_poisson_ik4{};
+struct TagPPPM_poisson_ik5{};
+struct TagPPPM_poisson_ik6{};
+struct TagPPPM_poisson_ik7{};
+struct TagPPPM_poisson_ik8{};
+struct TagPPPM_poisson_ik9{};
+struct TagPPPM_poisson_ik10{};
+struct TagPPPM_poisson_ik_triclinic1{};
+struct TagPPPM_poisson_ik_triclinic2{};
+struct TagPPPM_poisson_ik_triclinic3{};
+struct TagPPPM_poisson_ik_triclinic4{};
+struct TagPPPM_poisson_ik_triclinic5{};
+struct TagPPPM_poisson_ik_triclinic6{};
+struct TagPPPM_poisson_peratom1{};
+struct TagPPPM_poisson_peratom2{};
+struct TagPPPM_poisson_peratom3{};
+struct TagPPPM_poisson_peratom4{};
+struct TagPPPM_poisson_peratom5{};
+struct TagPPPM_poisson_peratom6{};
+struct TagPPPM_poisson_peratom7{};
+struct TagPPPM_poisson_peratom8{};
+struct TagPPPM_poisson_peratom9{};
+struct TagPPPM_poisson_peratom10{};
+struct TagPPPM_poisson_peratom11{};
+struct TagPPPM_poisson_peratom12{};
+struct TagPPPM_poisson_peratom13{};
+struct TagPPPM_poisson_peratom14{};
+struct TagPPPM_fieldforce_ik{};
+struct TagPPPM_fieldforce_peratom{};
+struct TagPPPM_pack_forward1{};
+struct TagPPPM_pack_forward2{};
+struct TagPPPM_unpack_forward1{};
+struct TagPPPM_unpack_forward2{};
+struct TagPPPM_pack_reverse{};
+struct TagPPPM_unpack_reverse{};
+struct TagPPPM_slabcorr1{};
+struct TagPPPM_slabcorr2{};
+struct TagPPPM_slabcorr3{};
+struct TagPPPM_slabcorr4{};
+struct TagPPPM_timing_zero{};
+
+template<class DeviceType>
+class PPPMKokkos : public PPPM {
+ public:
+ typedef DeviceType device_type;
+ typedef ArrayTypes<DeviceType> AT;
+
+ PPPMKokkos(class LAMMPS *, int, char **);
+ virtual ~PPPMKokkos();
+ virtual void init();
+ virtual void setup();
+ void setup_grid();
+ virtual void compute(int, int);
+ virtual int timing_1d(int, double &);
+ virtual int timing_3d(int, double &);
+ virtual double memory_usage();
+
+ KOKKOS_INLINE_FUNCTION
+ void operator()(TagPPPM_setup1, const int&) const;
+
+ KOKKOS_INLINE_FUNCTION
+ void operator()(TagPPPM_setup2, const int&) const;
+
+ KOKKOS_INLINE_FUNCTION
+ void operator()(TagPPPM_setup3, const int&) const;
+
+ KOKKOS_INLINE_FUNCTION
+ void operator()(TagPPPM_setup4, const int&) const;
+
+ KOKKOS_INLINE_FUNCTION
+ void operator()(TagPPPM_compute_gf_ik, const int&) const;
+
+ KOKKOS_INLINE_FUNCTION
+ void operator()(TagPPPM_compute_gf_ik_triclinic, const int&) const;
+
+ KOKKOS_INLINE_FUNCTION
+ void operator()(TagPPPM_self1, const int&) const;
+
+ KOKKOS_INLINE_FUNCTION
+ void operator()(TagPPPM_self2, const int&) const;
+
+ KOKKOS_INLINE_FUNCTION
+ void operator()(TagPPPM_brick2fft, const int&) const;
+
+ KOKKOS_INLINE_FUNCTION
+ void operator()(TagPPPM_particle_map, const int&) const;
+
+ KOKKOS_INLINE_FUNCTION
+ void operator()(TagPPPM_make_rho_zero, const int&) const;
+
+ KOKKOS_INLINE_FUNCTION
+ void operator()(TagPPPM_make_rho_atomic, const int&) const;
+
+ KOKKOS_INLINE_FUNCTION
+ void operator()(TagPPPM_make_rho, typename Kokkos::TeamPolicy<DeviceType, TagPPPM_make_rho>::member_type) const;
+
+ KOKKOS_INLINE_FUNCTION
+ void operator()(TagPPPM_poisson_ik1, const int&) const;
+
+ KOKKOS_INLINE_FUNCTION
+ void operator()(TagPPPM_poisson_ik2, const int&, EV_FLOAT &) const;
+
+ KOKKOS_INLINE_FUNCTION
+ void operator()(TagPPPM_poisson_ik3, const int&, EV_FLOAT &) const;
+
+ KOKKOS_INLINE_FUNCTION
+ void operator()(TagPPPM_poisson_ik4, const int&) const;
+
+ KOKKOS_INLINE_FUNCTION
+ void operator()(TagPPPM_poisson_ik5, const int&) const;
+
+ KOKKOS_INLINE_FUNCTION
+ void operator()(TagPPPM_poisson_ik6, const int&) const;
+
+ KOKKOS_INLINE_FUNCTION
+ void operator()(TagPPPM_poisson_ik7, const int&) const;
+
+ KOKKOS_INLINE_FUNCTION
+ void operator()(TagPPPM_poisson_ik8, const int&) const;
+
+ KOKKOS_INLINE_FUNCTION
+ void operator()(TagPPPM_poisson_ik9, const int&) const;
+
+ KOKKOS_INLINE_FUNCTION
+ void operator()(TagPPPM_poisson_ik10, const int&) const;
+
+ KOKKOS_INLINE_FUNCTION
+ void operator()(TagPPPM_poisson_ik_triclinic1, const int&) const;
+
+ KOKKOS_INLINE_FUNCTION
+ void operator()(TagPPPM_poisson_ik_triclinic2, const int&) const;
+
+ KOKKOS_INLINE_FUNCTION
+ void operator()(TagPPPM_poisson_ik_triclinic3, const int&) const;
+
+ KOKKOS_INLINE_FUNCTION
+ void operator()(TagPPPM_poisson_ik_triclinic4, const int&) const;
+
+ KOKKOS_INLINE_FUNCTION
+ void operator()(TagPPPM_poisson_ik_triclinic5, const int&) const;
+
+ KOKKOS_INLINE_FUNCTION
+ void operator()(TagPPPM_poisson_ik_triclinic6, const int&) const;
+
+ KOKKOS_INLINE_FUNCTION
+ void operator()(TagPPPM_poisson_peratom1, const int&) const;
+
+ KOKKOS_INLINE_FUNCTION
+ void operator()(TagPPPM_poisson_peratom2, const int&) const;
+
+ KOKKOS_INLINE_FUNCTION
+ void operator()(TagPPPM_poisson_peratom3, const int&) const;
+
+ KOKKOS_INLINE_FUNCTION
+ void operator()(TagPPPM_poisson_peratom4, const int&) const;
+
+ KOKKOS_INLINE_FUNCTION
+ void operator()(TagPPPM_poisson_peratom5, const int&) const;
+
+ KOKKOS_INLINE_FUNCTION
+ void operator()(TagPPPM_poisson_peratom6, const int&) const;
+
+ KOKKOS_INLINE_FUNCTION
+ void operator()(TagPPPM_poisson_peratom7, const int&) const;
+
+ KOKKOS_INLINE_FUNCTION
+ void operator()(TagPPPM_poisson_peratom8, const int&) const;
+
+ KOKKOS_INLINE_FUNCTION
+ void operator()(TagPPPM_poisson_peratom9, const int&) const;
+
+ KOKKOS_INLINE_FUNCTION
+ void operator()(TagPPPM_poisson_peratom10, const int&) const;
+
+ KOKKOS_INLINE_FUNCTION
+ void operator()(TagPPPM_poisson_peratom11, const int&) const;
+
+ KOKKOS_INLINE_FUNCTION
+ void operator()(TagPPPM_poisson_peratom12, const int&) const;
+
+ KOKKOS_INLINE_FUNCTION
+ void operator()(TagPPPM_poisson_peratom13, const int&) const;
+
+ KOKKOS_INLINE_FUNCTION
+ void operator()(TagPPPM_poisson_peratom14, const int&) const;
+
+ KOKKOS_INLINE_FUNCTION
+ void operator()(TagPPPM_fieldforce_ik, const int&) const;
+
+ KOKKOS_INLINE_FUNCTION
+ void operator()(TagPPPM_fieldforce_peratom, const int&) const;
+
+ KOKKOS_INLINE_FUNCTION
+ void operator()(TagPPPM_pack_forward1, const int&) const;
+
+ KOKKOS_INLINE_FUNCTION
+ void operator()(TagPPPM_pack_forward2, const int&) const;
+
+ KOKKOS_INLINE_FUNCTION
+ void operator()(TagPPPM_unpack_forward1, const int&) const;
+
+ KOKKOS_INLINE_FUNCTION
+ void operator()(TagPPPM_unpack_forward2, const int&) const;
+
+ KOKKOS_INLINE_FUNCTION
+ void operator()(TagPPPM_pack_reverse, const int&) const;
+
+ KOKKOS_INLINE_FUNCTION
+ void operator()(TagPPPM_unpack_reverse, const int&) const;
+
+ KOKKOS_INLINE_FUNCTION
+ void operator()(TagPPPM_slabcorr1, const int&, double&) const;
+
+ KOKKOS_INLINE_FUNCTION
+ void operator()(TagPPPM_slabcorr2, const int&, double&) const;
+
+ KOKKOS_INLINE_FUNCTION
+ void operator()(TagPPPM_slabcorr3, const int&) const;
+
+ KOKKOS_INLINE_FUNCTION
+ void operator()(TagPPPM_slabcorr4, const int&) const;
+
+ KOKKOS_INLINE_FUNCTION
+ void operator()(TagPPPM_timing_zero, const int&) const;
+
+ //template<int NEIGHFLAG, int NEWTON_PAIR, int EVFLAG>
+ //KOKKOS_INLINE_FUNCTION
+ //void operator()(TagPPPMKernelA<NEIGHFLAG,NEWTON_PAIR,EVFLAG>, const int&) const;
+
+ protected:
+ double unitkx,unitky,unitkz;
+ double scaleinv,s2;
+ double qscale,efact,ffact,dipole_all,dipole_r2,zprd;
+ double xprd,yprd,zprd_slab;
+ int nbx,nby,nbz,twoorder;
+ int numx_fft,numy_fft,numz_fft;
+ int numx_inout,numy_inout,numz_inout;
+ int numx_out,numy_out,numz_out;
+ int ix,iy,nlocal;
+
+ int nx,ny,nz;
+ typename AT::t_int_1d_um d_list_index;
+ typename AT::t_FFT_SCALAR_1d_um d_buf;
+
+ DAT::tdual_int_scalar k_flag;
+
+ typename AT::t_x_array_randomread x;
+ typename AT::t_f_array f;
+ typename AT::t_float_1d_randomread q;
+
+ DAT::tdual_efloat_1d k_eatom;
+ DAT::tdual_virial_array k_vatom;
+ typename ArrayTypes<DeviceType>::t_efloat_1d d_eatom;
+ typename ArrayTypes<DeviceType>::t_virial_array d_vatom;
+
+ int factors[3];
+
+ typename AT::t_FFT_SCALAR_3d d_density_brick;
+ typename AT::t_FFT_SCALAR_3d d_vdx_brick,d_vdy_brick,d_vdz_brick;
+ typename AT::t_FFT_SCALAR_3d d_u_brick;
+ typename AT::t_FFT_SCALAR_3d d_v0_brick,d_v1_brick,d_v2_brick;
+ typename AT::t_FFT_SCALAR_3d d_v3_brick,d_v4_brick,d_v5_brick;
+ typename AT::t_float_1d d_greensfn;
+ typename AT::t_virial_array d_vg;
+ typename AT::t_float_1d d_fkx;
+ typename AT::t_float_1d d_fky;
+ typename AT::t_float_1d d_fkz;
+ DAT::tdual_FFT_SCALAR_1d k_density_fft;
+ DAT::tdual_FFT_SCALAR_1d k_work1;
+ DAT::tdual_FFT_SCALAR_1d k_work2;
+ typename AT::t_FFT_SCALAR_1d d_density_fft;
+ typename AT::t_FFT_SCALAR_1d d_work1;
+ typename AT::t_FFT_SCALAR_1d d_work2;
+
+ DAT::tdual_float_1d k_gf_b;
+ typename AT::t_float_1d d_gf_b;
+
+ //FFT_SCALAR **rho1d,**rho_coeff,**drho1d,**drho_coeff;
+ typename AT::t_FFT_SCALAR_2d_3 d_rho1d;
+ DAT::tdual_FFT_SCALAR_2d k_rho_coeff;
+ typename AT::t_FFT_SCALAR_2d d_rho_coeff;
+ HAT::t_FFT_SCALAR_2d h_rho_coeff;
+ //double **acons;
+ typename Kokkos::DualView<F_FLOAT[8][7],Kokkos::LayoutRight,DeviceType>::t_host acons;
+
+ class FFT3d *fft1,*fft2;
+ class Remap *remap;
+ GridCommKokkos<DeviceType> *cg;
+ GridCommKokkos<DeviceType> *cg_peratom;
+
+ //int **part2grid; // storage for particle -> grid mapping
+ typename AT::t_int_1d_3 d_part2grid;
+
+ //double *boxlo;
+ double boxlo[3];
+
+ void set_grid_global();
+ void set_grid_local();
+ void adjust_gewald();
+ double newton_raphson_f();
+ double derivf();
+ double final_accuracy();
+
+ virtual void allocate();
+ virtual void allocate_peratom();
+ virtual void deallocate();
+ virtual void deallocate_peratom();
+ int factorable(int);
+ double compute_df_kspace();
+ double estimate_ik_error(double, double, bigint);
+ virtual void compute_gf_denom();
+ virtual void compute_gf_ik();
+
+ virtual void particle_map();
+ virtual void make_rho();
+ virtual void brick2fft();
+
+ virtual void poisson();
+ virtual void poisson_ik();
+
+ virtual void fieldforce();
+ virtual void fieldforce_ik();
+
+ virtual void poisson_peratom();
+ virtual void fieldforce_peratom();
+ void procs2grid2d(int,int,int,int *, int*);
+
+ KOKKOS_INLINE_FUNCTION
+ void compute_rho1d(const int i, const FFT_SCALAR &, const FFT_SCALAR &,
+ const FFT_SCALAR &) const;
+ void compute_rho_coeff();
+ void slabcorr();
+
+ // grid communication
+
+ virtual void pack_forward_kokkos(int, Kokkos::DualView<FFT_SCALAR*,Kokkos::LayoutRight,LMPDeviceType> &, int, DAT::tdual_int_2d &, int);
+ virtual void unpack_forward_kokkos(int, Kokkos::DualView<FFT_SCALAR*,Kokkos::LayoutRight,LMPDeviceType> &, int, DAT::tdual_int_2d &, int);
+ virtual void pack_reverse_kokkos(int, Kokkos::DualView<FFT_SCALAR*,Kokkos::LayoutRight,LMPDeviceType> &, int, DAT::tdual_int_2d &, int);
+ virtual void unpack_reverse_kokkos(int, Kokkos::DualView<FFT_SCALAR*,Kokkos::LayoutRight,LMPDeviceType> &, int, DAT::tdual_int_2d &, int);
+
+ // triclinic
+
+ int triclinic; // domain settings, orthog or triclinic
+ void setup_triclinic();
+ void compute_gf_ik_triclinic();
+ void poisson_ik_triclinic();
+
+/* ----------------------------------------------------------------------
+ denominator for Hockney-Eastwood Green's function
+ of x,y,z = sin(kx*deltax/2), etc
+
+ inf n-1
+ S(n,k) = Sum W(k+pi*j)**2 = Sum b(l)*(z*z)**l
+ j=-inf l=0
+
+ = -(z*z)**n /(2n-1)! * (d/dx)**(2n-1) cot(x) at z = sin(x)
+ gf_b = denominator expansion coeffs
+------------------------------------------------------------------------- */
+
+ KOKKOS_INLINE_FUNCTION
+ double gf_denom(const double &x, const double &y,
+ const double &z) const {
+ double sx,sy,sz;
+ sz = sy = sx = 0.0;
+ for (int l = order-1; l >= 0; l--) {
+ sx = d_gf_b[l] + sx*x;
+ sy = d_gf_b[l] + sy*y;
+ sz = d_gf_b[l] + sz*z;
+ }
+ double s = sx*sy*sz;
+ return s*s;
+ };
+};
+
+}
+
+#endif
+#endif
+
+/* ERROR/WARNING messages:
+
+E: Illegal ... command
+
+Self-explanatory. Check the input script syntax and compare to the
+documentation for the command. You can use -echo screen as a
+command-line option when running LAMMPS to see the offending line.
+
+E: Cannot (yet) use PPPM with triclinic box and kspace_modify diff ad
+
+This feature is not yet supported.
+
+E: Cannot (yet) use PPPM with triclinic box and slab correction
+
+This feature is not yet supported.
+
+E: Cannot use PPPM with 2d simulation
+
+The kspace style pppm cannot be used in 2d simulations. You can use
+2d PPPM in a 3d simulation; see the kspace_modify command.
+
+E: PPPM can only currently be used with comm_style brick
+
+This is a current restriction in LAMMPS.
+
+E: Kspace style requires atom attribute q
+
+The atom style defined does not have these attributes.
+
+E: Cannot use nonperiodic boundaries with PPPM
+
+For kspace style pppm, all 3 dimensions must have periodic boundaries
+unless you use the kspace_modify command to define a 2d slab with a
+non-periodic z dimension.
+
+E: Incorrect boundaries with slab PPPM
+
+Must have periodic x,y dimensions and non-periodic z dimension to use
+2d slab option with PPPM.
+
+E: PPPM order cannot be < 2 or > than %d
+
+This is a limitation of the PPPM implementation in LAMMPS.
+
+E: KSpace style is incompatible with Pair style
+
+Setting a kspace style requires that a pair style with matching
+long-range Coulombic or dispersion components be used.
+
+E: Pair style is incompatible with TIP4P KSpace style
+
+The pair style does not have the requires TIP4P settings.
+
+E: Bond and angle potentials must be defined for TIP4P
+
+Cannot use TIP4P pair potential unless bond and angle potentials
+are defined.
+
+E: Bad TIP4P angle type for PPPM/TIP4P
+
+Specified angle type is not valid.
+
+E: Bad TIP4P bond type for PPPM/TIP4P
+
+Specified bond type is not valid.
+
+E: Cannot (yet) use PPPM with triclinic box and TIP4P
+
+This feature is not yet supported.
+
+W: Reducing PPPM order b/c stencil extends beyond nearest neighbor processor
+
+This may lead to a larger grid than desired. See the kspace_modify overlap
+command to prevent changing of the PPPM order.
+
+E: PPPM order < minimum allowed order
+
+The default minimum order is 2. This can be reset by the
+kspace_modify minorder command.
+
+E: PPPM grid stencil extends beyond nearest neighbor processor
+
+This is not allowed if the kspace_modify overlap setting is no.
+
+E: KSpace accuracy must be > 0
+
+The kspace accuracy designated in the input must be greater than zero.
+
+E: Could not compute grid size
+
+The code is unable to compute a grid size consistent with the desired
+accuracy. This error should not occur for typical problems. Please
+send an email to the developers.
+
+E: PPPM grid is too large
+
+The global PPPM grid is larger than OFFSET in one or more dimensions.
+OFFSET is currently set to 4096. You likely need to decrease the
+requested accuracy.
+
+E: Could not compute g_ewald
+
+The Newton-Raphson solver failed to converge to a good value for
+g_ewald. This error should not occur for typical problems. Please
+send an email to the developers.
+
+E: Non-numeric box dimensions - simulation unstable
+
+The box size has apparently blown up.
+
+E: Out of range atoms - cannot compute PPPM
+
+One or more atoms are attempting to map their charge to a PPPM grid
+point that is not owned by a processor. This is likely for one of two
+reasons, both of them bad. First, it may mean that an atom near the
+boundary of a processor's sub-domain has moved more than 1/2 the
+"neighbor skin distance"_neighbor.html without neighbor lists being
+rebuilt and atoms being migrated to new processors. This also means
+you may be missing pairwise interactions that need to be computed.
+The solution is to change the re-neighboring criteria via the
+"neigh_modify"_neigh_modify command. The safest settings are "delay 0
+every 1 check yes". Second, it may mean that an atom has moved far
+outside a processor's sub-domain or even the entire simulation box.
+This indicates bad physics, e.g. due to highly overlapping atoms, too
+large a timestep, etc.
+
+*/
diff --git a/src/KSPACE/pppm.cpp b/src/KSPACE/pppm.cpp
index 9b18ad88bb..84b77a1905 100644
--- a/src/KSPACE/pppm.cpp
+++ b/src/KSPACE/pppm.cpp
@@ -152,6 +152,8 @@ PPPM::PPPM(LAMMPS *lmp, int narg, char **arg) : KSpace(lmp, narg, arg)
PPPM::~PPPM()
{
+ if (copymode) return;
+
delete [] factors;
deallocate();
if (peratom_allocate_flag) deallocate_peratom();
diff --git a/src/kspace.cpp b/src/kspace.cpp
index d943b02c78..d5123958a1 100644
--- a/src/kspace.cpp
+++ b/src/kspace.cpp
@@ -94,6 +94,7 @@ KSpace::KSpace(LAMMPS *lmp, int narg, char **arg) : Pointers(lmp)
execution_space = Host;
datamask_read = ALL_MASK;
datamask_modify = ALL_MASK;
+ copymode = 0;
memory->create(gcons,7,7,"kspace:gcons");
gcons[2][0] = 15.0 / 8.0;
@@ -149,6 +150,8 @@ KSpace::KSpace(LAMMPS *lmp, int narg, char **arg) : Pointers(lmp)
KSpace::~KSpace()
{
+ if (copymode) return;
+
memory->destroy(eatom);
memory->destroy(vatom);
memory->destroy(gcons);
diff --git a/src/kspace.h b/src/kspace.h
index 5519a8c56f..4d1c44c00c 100644
--- a/src/kspace.h
+++ b/src/kspace.h
@@ -15,6 +15,7 @@
#define LMP_KSPACE_H
#include "pointers.h"
+#include "accelerator_kokkos.h"
#ifdef FFT_SINGLE
typedef float FFT_SCALAR;
@@ -85,6 +86,7 @@ class KSpace : protected Pointers {
// KOKKOS host/device flag and data masks
ExecutionSpace execution_space;
unsigned int datamask_read,datamask_modify;
+ int copymode;
int compute_flag; // 0 if skip compute()
int fftbench; // 0 if skip FFT timing
@@ -124,6 +126,11 @@ class KSpace : protected Pointers {
virtual void pack_reverse(int, FFT_SCALAR *, int, int *) {};
virtual void unpack_reverse(int, FFT_SCALAR *, int, int *) {};
+ virtual void pack_forward_kokkos(int, Kokkos::DualView<FFT_SCALAR*,Kokkos::LayoutRight,LMPDeviceType> &, int, DAT::tdual_int_2d &, int) {};
+ virtual void unpack_forward_kokkos(int, Kokkos::DualView<FFT_SCALAR*,Kokkos::LayoutRight,LMPDeviceType> &, int, DAT::tdual_int_2d &, int) {};
+ virtual void pack_reverse_kokkos(int, Kokkos::DualView<FFT_SCALAR*,Kokkos::LayoutRight,LMPDeviceType> &, int, DAT::tdual_int_2d &, int) {};
+ virtual void unpack_reverse_kokkos(int, Kokkos::DualView<FFT_SCALAR*,Kokkos::LayoutRight,LMPDeviceType> &, int, DAT::tdual_int_2d &, int) {};
+
virtual int timing(int, double &, double &) {return 0;}
virtual int timing_1d(int, double &) {return 0;}
virtual int timing_3d(int, double &) {return 0;}
--
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