git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@13379 f3b2605a-c512-4ea7-a41b-209d697bcdaa
This commit is contained in:
sjplimp
314
src/KOKKOS/pair_lj_sdk_kokkos.cpp
Normal file
314
src/KOKKOS/pair_lj_sdk_kokkos.cpp
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@ -0,0 +1,314 @@
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/* ----------------------------------------------------------------------
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LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
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http://lammps.sandia.gov, Sandia National Laboratories
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Steve Plimpton, sjplimp@sandia.gov
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||||
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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.
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------------------------------------------------------------------------- */
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#include "math.h"
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#include "stdio.h"
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#include "stdlib.h"
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#include "string.h"
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#include "pair_lj_sdk_kokkos.h"
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#include "kokkos.h"
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#include "atom_kokkos.h"
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#include "comm.h"
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#include "force.h"
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#include "neighbor.h"
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#include "neigh_list.h"
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#include "neigh_request.h"
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#include "update.h"
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#include "integrate.h"
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#include "respa.h"
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#include "math_const.h"
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#include "memory.h"
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#include "error.h"
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#include "atom_masks.h"
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#include "lj_sdk_common.h"
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using namespace LAMMPS_NS;
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using namespace MathConst;
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using namespace LJSDKParms;
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#define KOKKOS_CUDA_MAX_THREADS 256
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#define KOKKOS_CUDA_MIN_BLOCKS 8
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/* ---------------------------------------------------------------------- */
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template<class DeviceType>
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PairLJSDKKokkos<DeviceType>::PairLJSDKKokkos(LAMMPS *lmp) : PairLJSDK(lmp)
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{
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respa_enable = 0;
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atomKK = (AtomKokkos *) atom;
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execution_space = ExecutionSpaceFromDevice<DeviceType>::space;
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datamask_read = X_MASK | F_MASK | TYPE_MASK | ENERGY_MASK | VIRIAL_MASK;
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datamask_modify = F_MASK | ENERGY_MASK | VIRIAL_MASK;
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cutsq = NULL;
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}
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/* ---------------------------------------------------------------------- */
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template<class DeviceType>
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PairLJSDKKokkos<DeviceType>::~PairLJSDKKokkos()
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{
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if (allocated) {
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k_cutsq = DAT::tdual_ffloat_2d();
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memory->sfree(cutsq);
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cutsq = NULL;
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}
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}
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/* ---------------------------------------------------------------------- */
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template<class DeviceType>
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void PairLJSDKKokkos<DeviceType>::cleanup_copy() {
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// WHY needed: this prevents parent copy from deallocating any arrays
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allocated = 0;
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cutsq = NULL;
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eatom = NULL;
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vatom = NULL;
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}
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/* ---------------------------------------------------------------------- */
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template<class DeviceType>
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void PairLJSDKKokkos<DeviceType>::compute(int eflag_in, int vflag_in)
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{
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eflag = eflag_in;
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vflag = vflag_in;
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if (neighflag == FULL || neighflag == FULLCLUSTER) no_virial_fdotr_compute = 1;
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if (eflag || vflag) ev_setup(eflag,vflag);
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else evflag = vflag_fdotr = 0;
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atomKK->sync(execution_space,datamask_read);
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k_cutsq.template sync<DeviceType>();
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k_params.template sync<DeviceType>();
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if (eflag || vflag) atomKK->modified(execution_space,datamask_modify);
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else atomKK->modified(execution_space,F_MASK);
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x = atomKK->k_x.view<DeviceType>();
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c_x = atomKK->k_x.view<DeviceType>();
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f = atomKK->k_f.view<DeviceType>();
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type = atomKK->k_type.view<DeviceType>();
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tag = atomKK->k_tag.view<DeviceType>();
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nlocal = atom->nlocal;
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nall = atom->nlocal + atom->nghost;
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newton_pair = force->newton_pair;
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special_lj[0] = force->special_lj[0];
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special_lj[1] = force->special_lj[1];
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special_lj[2] = force->special_lj[2];
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special_lj[3] = force->special_lj[3];
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// loop over neighbors of my atoms
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EV_FLOAT ev = pair_compute<PairLJSDKKokkos<DeviceType>,void >(this,(NeighListKokkos<DeviceType>*)list);
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DeviceType::fence();
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if (eflag) eng_vdwl += ev.evdwl;
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if (vflag_global) {
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virial[0] += ev.v[0];
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virial[1] += ev.v[1];
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virial[2] += ev.v[2];
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virial[3] += ev.v[3];
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virial[4] += ev.v[4];
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virial[5] += ev.v[5];
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}
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if (vflag_fdotr) pair_virial_fdotr_compute(this);
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}
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template<class DeviceType>
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template<bool STACKPARAMS, class Specialisation>
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KOKKOS_INLINE_FUNCTION
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F_FLOAT PairLJSDKKokkos<DeviceType>::
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compute_fpair(const F_FLOAT& rsq, const int& i, const int&j, const int& itype, const int& jtype) const {
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(void) i;
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(void) j;
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const F_FLOAT r2inv = 1.0/rsq;
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const int ljt = (STACKPARAMS?m_params[itype][jtype].lj_type:params(itype,jtype).lj_type);
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const F_FLOAT lj_1 = (STACKPARAMS?m_params[itype][jtype].lj1:params(itype,jtype).lj1);
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const F_FLOAT lj_2 = (STACKPARAMS?m_params[itype][jtype].lj2:params(itype,jtype).lj2);
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/*if (ljt == LJ12_4) {
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const F_FLOAT r4inv=r2inv*r2inv;
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return r4inv*(lj_1*r4inv*r4inv - lj_2) * r2inv;
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} else if (ljt == LJ9_6) {
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const F_FLOAT r3inv = r2inv*sqrt(r2inv);
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const F_FLOAT r6inv = r3inv*r3inv;
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return r6inv*(lj_1*r3inv - lj_2) * r2inv;
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} else if (ljt == LJ12_6) {
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const double r6inv = r2inv*r2inv*r2inv;
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return r6inv*(lj_1*r6inv - lj_2) * r2inv;
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}
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if(ljt!=LJ12_4 && ljt!=LJ9_6 && ljt!=LJ12_6) return 0.0;*/
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const F_FLOAT r4inv=r2inv*r2inv;
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const F_FLOAT r6inv=r2inv*r4inv;
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const F_FLOAT a = ljt==LJ12_4?r4inv:r6inv;
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const F_FLOAT b = ljt==LJ12_4?r4inv:(ljt==LJ9_6?1.0/sqrt(r2inv):r2inv);
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return a* ( lj_1*r6inv*b - lj_2 * r2inv);
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}
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template<class DeviceType>
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template<bool STACKPARAMS, class Specialisation>
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KOKKOS_INLINE_FUNCTION
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F_FLOAT PairLJSDKKokkos<DeviceType>::
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compute_evdwl(const F_FLOAT& rsq, const int& i, const int&j, const int& itype, const int& jtype) const {
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(void) i;
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(void) j;
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const F_FLOAT r2inv = 1.0/rsq;
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const int ljt = (STACKPARAMS?m_params[itype][jtype].lj_type:params(itype,jtype).lj_type);
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const F_FLOAT lj_3 = (STACKPARAMS?m_params[itype][jtype].lj3:params(itype,jtype).lj3);
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const F_FLOAT lj_4 = (STACKPARAMS?m_params[itype][jtype].lj4:params(itype,jtype).lj4);
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const F_FLOAT offset = (STACKPARAMS?m_params[itype][jtype].offset:params(itype,jtype).offset);
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if (ljt == LJ12_4) {
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const F_FLOAT r4inv=r2inv*r2inv;
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return r4inv*(lj_3*r4inv*r4inv - lj_4) - offset;
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} else if (ljt == LJ9_6) {
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const F_FLOAT r3inv = r2inv*sqrt(r2inv);
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const F_FLOAT r6inv = r3inv*r3inv;
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return r6inv*(lj_3*r3inv - lj_4) - offset;
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} else if (ljt == LJ12_6) {
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const double r6inv = r2inv*r2inv*r2inv;
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return r6inv*(lj_3*r6inv - lj_4) - offset;
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} else
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return 0.0;
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}
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/* ----------------------------------------------------------------------
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allocate all arrays
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------------------------------------------------------------------------- */
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template<class DeviceType>
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void PairLJSDKKokkos<DeviceType>::allocate()
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{
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PairLJSDK::allocate();
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int n = atom->ntypes;
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memory->destroy(cutsq);
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memory->create_kokkos(k_cutsq,cutsq,n+1,n+1,"pair:cutsq");
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d_cutsq = k_cutsq.template view<DeviceType>();
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k_params = Kokkos::DualView<params_lj**,Kokkos::LayoutRight,DeviceType>("PairLJSDK::params",n+1,n+1);
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params = k_params.d_view;
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printf("Allocating: %i\n",n);
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}
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/* ----------------------------------------------------------------------
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global settings
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------------------------------------------------------------------------- */
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template<class DeviceType>
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void PairLJSDKKokkos<DeviceType>::settings(int narg, char **arg)
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{
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if (narg > 2) error->all(FLERR,"Illegal pair_style command");
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PairLJSDK::settings(1,arg);
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}
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/* ----------------------------------------------------------------------
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init specific to this pair style
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------------------------------------------------------------------------- */
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template<class DeviceType>
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void PairLJSDKKokkos<DeviceType>::init_style()
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{
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PairLJSDK::init_style();
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// error if rRESPA with inner levels
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if (update->whichflag == 1 && strstr(update->integrate_style,"respa")) {
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int respa = 0;
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if (((Respa *) update->integrate)->level_inner >= 0) respa = 1;
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if (((Respa *) update->integrate)->level_middle >= 0) respa = 2;
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if (respa)
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error->all(FLERR,"Cannot use Kokkos pair style with rRESPA inner/middle");
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}
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// irequest = neigh request made by parent class
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neighflag = lmp->kokkos->neighflag;
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int irequest = neighbor->nrequest - 1;
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neighbor->requests[irequest]->
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kokkos_host = Kokkos::Impl::is_same<DeviceType,LMPHostType>::value &&
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!Kokkos::Impl::is_same<DeviceType,LMPDeviceType>::value;
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neighbor->requests[irequest]->
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kokkos_device = Kokkos::Impl::is_same<DeviceType,LMPDeviceType>::value;
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if (neighflag == FULL) {
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neighbor->requests[irequest]->full = 1;
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neighbor->requests[irequest]->half = 0;
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neighbor->requests[irequest]->full_cluster = 0;
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} else if (neighflag == HALF || neighflag == HALFTHREAD) {
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neighbor->requests[irequest]->full = 0;
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neighbor->requests[irequest]->half = 1;
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neighbor->requests[irequest]->full_cluster = 0;
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} else if (neighflag == N2) {
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neighbor->requests[irequest]->full = 0;
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neighbor->requests[irequest]->half = 0;
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neighbor->requests[irequest]->full_cluster = 0;
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} else if (neighflag == FULLCLUSTER) {
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neighbor->requests[irequest]->full_cluster = 1;
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neighbor->requests[irequest]->full = 1;
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||||
neighbor->requests[irequest]->half = 0;
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} else {
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error->all(FLERR,"Cannot use chosen neighbor list style with lj/sdk/kk");
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}
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}
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/* ----------------------------------------------------------------------
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init for one type pair i,j and corresponding j,i
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------------------------------------------------------------------------- */
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||||
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||||
template<class DeviceType>
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double PairLJSDKKokkos<DeviceType>::init_one(int i, int j)
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{
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double cutone = PairLJSDK::init_one(i,j);
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k_params.h_view(i,j).lj1 = lj1[i][j];
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k_params.h_view(i,j).lj2 = lj2[i][j];
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k_params.h_view(i,j).lj3 = lj3[i][j];
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k_params.h_view(i,j).lj4 = lj4[i][j];
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k_params.h_view(i,j).offset = offset[i][j];
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k_params.h_view(i,j).cutsq = cutone*cutone;
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||||
k_params.h_view(i,j).lj_type = lj_type[i][j];
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k_params.h_view(j,i) = k_params.h_view(i,j);
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if(i<MAX_TYPES_STACKPARAMS+1 && j<MAX_TYPES_STACKPARAMS+1) {
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||||
m_params[i][j] = m_params[j][i] = k_params.h_view(i,j);
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m_cutsq[j][i] = m_cutsq[i][j] = cutone*cutone;
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||||
}
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k_cutsq.h_view(i,j) = cutone*cutone;
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||||
k_cutsq.template modify<LMPHostType>();
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||||
k_params.template modify<LMPHostType>();
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||||
|
||||
return cutone;
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||||
}
|
||||
|
||||
|
||||
|
||||
template class PairLJSDKKokkos<LMPDeviceType>;
|
||||
#ifdef KOKKOS_HAVE_CUDA
|
||||
template class PairLJSDKKokkos<LMPHostType>;
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||||
#endif
|
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136
src/KOKKOS/pair_lj_sdk_kokkos.h
Normal file
136
src/KOKKOS/pair_lj_sdk_kokkos.h
Normal file
@ -0,0 +1,136 @@
|
||||
/* -*- 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 PAIR_CLASS
|
||||
|
||||
PairStyle(lj/sdk/kk,PairLJSDKKokkos<LMPDeviceType>)
|
||||
PairStyle(lj/sdk/kk/device,PairLJSDKKokkos<LMPDeviceType>)
|
||||
PairStyle(lj/sdk/kk/host,PairLJSDKKokkos<LMPHostType>)
|
||||
|
||||
#else
|
||||
|
||||
#ifndef LMP_PAIR_LJ_SDK_KOKKOS_H
|
||||
#define LMP_PAIR_LJ_SDK_KOKKOS_H
|
||||
|
||||
#include "pair_kokkos.h"
|
||||
#include "pair_lj_sdk.h"
|
||||
#include "neigh_list_kokkos.h"
|
||||
|
||||
namespace LAMMPS_NS {
|
||||
|
||||
template<class DeviceType>
|
||||
class PairLJSDKKokkos : public PairLJSDK {
|
||||
public:
|
||||
enum {EnabledNeighFlags=FULL|HALFTHREAD|HALF|N2|FULLCLUSTER};
|
||||
enum {COUL_FLAG=0};
|
||||
typedef DeviceType device_type;
|
||||
PairLJSDKKokkos(class LAMMPS *);
|
||||
~PairLJSDKKokkos();
|
||||
|
||||
void compute(int, int);
|
||||
|
||||
void settings(int, char **);
|
||||
void init_style();
|
||||
double init_one(int, int);
|
||||
|
||||
struct params_lj{
|
||||
KOKKOS_INLINE_FUNCTION
|
||||
params_lj(){cutsq=0,lj1=0;lj2=0;lj3=0;lj4=0;offset=0;lj_type=0;};
|
||||
KOKKOS_INLINE_FUNCTION
|
||||
params_lj(int i){cutsq=0,lj1=0;lj2=0;lj3=0;lj4=0;offset=0;lj_type=0;};
|
||||
F_FLOAT cutsq,lj1,lj2,lj3,lj4,offset;
|
||||
int lj_type;
|
||||
};
|
||||
|
||||
protected:
|
||||
void cleanup_copy();
|
||||
|
||||
template<bool STACKPARAMS, class Specialisation>
|
||||
KOKKOS_INLINE_FUNCTION
|
||||
F_FLOAT compute_fpair(const F_FLOAT& rsq, const int& i, const int&j, const int& itype, const int& jtype) const;
|
||||
|
||||
template<bool STACKPARAMS, class Specialisation>
|
||||
KOKKOS_INLINE_FUNCTION
|
||||
F_FLOAT compute_evdwl(const F_FLOAT& rsq, const int& i, const int&j, const int& itype, const int& jtype) const;
|
||||
|
||||
template<bool STACKPARAMS, class Specialisation>
|
||||
KOKKOS_INLINE_FUNCTION
|
||||
F_FLOAT compute_ecoul(const F_FLOAT& rsq, const int& i, const int&j, const int& itype, const int& jtype) const {
|
||||
return 0;
|
||||
}
|
||||
|
||||
|
||||
Kokkos::DualView<params_lj**,Kokkos::LayoutRight,DeviceType> k_params;
|
||||
typename Kokkos::DualView<params_lj**,Kokkos::LayoutRight,DeviceType>::t_dev_const params;
|
||||
params_lj m_params[MAX_TYPES_STACKPARAMS+1][MAX_TYPES_STACKPARAMS+1]; // hardwired to space for 15 atom types
|
||||
F_FLOAT m_cutsq[MAX_TYPES_STACKPARAMS+1][MAX_TYPES_STACKPARAMS+1];
|
||||
typename ArrayTypes<DeviceType>::t_x_array_randomread x;
|
||||
typename ArrayTypes<DeviceType>::t_x_array c_x;
|
||||
typename ArrayTypes<DeviceType>::t_f_array f;
|
||||
typename ArrayTypes<DeviceType>::t_int_1d_randomread type;
|
||||
typename ArrayTypes<DeviceType>::t_efloat_1d d_eatom;
|
||||
typename ArrayTypes<DeviceType>::t_virial_array d_vatom;
|
||||
typename ArrayTypes<DeviceType>::t_tagint_1d tag;
|
||||
|
||||
int newton_pair;
|
||||
double special_lj[4];
|
||||
|
||||
typename ArrayTypes<DeviceType>::tdual_ffloat_2d k_cutsq;
|
||||
typename ArrayTypes<DeviceType>::t_ffloat_2d d_cutsq;
|
||||
|
||||
|
||||
int neighflag;
|
||||
int nlocal,nall,eflag,vflag;
|
||||
|
||||
void allocate();
|
||||
friend class PairComputeFunctor<PairLJSDKKokkos,FULL,true>;
|
||||
friend class PairComputeFunctor<PairLJSDKKokkos,HALF,true>;
|
||||
friend class PairComputeFunctor<PairLJSDKKokkos,HALFTHREAD,true>;
|
||||
friend class PairComputeFunctor<PairLJSDKKokkos,N2,true>;
|
||||
friend class PairComputeFunctor<PairLJSDKKokkos,FULLCLUSTER,true >;
|
||||
friend class PairComputeFunctor<PairLJSDKKokkos,FULL,false>;
|
||||
friend class PairComputeFunctor<PairLJSDKKokkos,HALF,false>;
|
||||
friend class PairComputeFunctor<PairLJSDKKokkos,HALFTHREAD,false>;
|
||||
friend class PairComputeFunctor<PairLJSDKKokkos,N2,false>;
|
||||
friend class PairComputeFunctor<PairLJSDKKokkos,FULLCLUSTER,false >;
|
||||
friend EV_FLOAT pair_compute_neighlist<PairLJSDKKokkos,FULL,void>(PairLJSDKKokkos*,NeighListKokkos<DeviceType>*);
|
||||
friend EV_FLOAT pair_compute_neighlist<PairLJSDKKokkos,HALF,void>(PairLJSDKKokkos*,NeighListKokkos<DeviceType>*);
|
||||
friend EV_FLOAT pair_compute_neighlist<PairLJSDKKokkos,HALFTHREAD,void>(PairLJSDKKokkos*,NeighListKokkos<DeviceType>*);
|
||||
friend EV_FLOAT pair_compute_neighlist<PairLJSDKKokkos,N2,void>(PairLJSDKKokkos*,NeighListKokkos<DeviceType>*);
|
||||
friend EV_FLOAT pair_compute_fullcluster<PairLJSDKKokkos,void>(PairLJSDKKokkos*,NeighListKokkos<DeviceType>*);
|
||||
friend EV_FLOAT pair_compute<PairLJSDKKokkos,void>(PairLJSDKKokkos*,NeighListKokkos<DeviceType>*);
|
||||
friend void pair_virial_fdotr_compute<PairLJSDKKokkos>(PairLJSDKKokkos*);
|
||||
};
|
||||
|
||||
}
|
||||
|
||||
#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 use Kokkos pair style with rRESPA inner/middle
|
||||
|
||||
rRESPA inner/middle options are not yet supported by Kokkos.
|
||||
|
||||
E: Cannot use chosen neighbor list style with lj/sdk/kk
|
||||
|
||||
That style is not supported by Kokkos.
|
||||
|
||||
*/
|
||||
Reference in New Issue
Block a user