Added Kokkos accelerated SLLOD thermostat (nvt/sllod/kk).
This commit is contained in:
Emily Kahl
171
src/KOKKOS/fix_nvt_sllod_kokkos.cpp
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171
src/KOKKOS/fix_nvt_sllod_kokkos.cpp
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// clang-format off
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/* ----------------------------------------------------------------------
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LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
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https://www.lammps.org/
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Steve Plimpton, sjplimp@sandia.gov, Sandia National Laboratories
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Copyright (2003) Sandia Corporation. Under the terms of Contract
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DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
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certain rights in this software. This software is distributed under
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the GNU General Public License.
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See the README file in the top-level LAMMPS directory.
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------------------------------------------------------------------------- */
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/* ----------------------------------------------------------------------
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Contributing authors: Emily Kahl (UQ, e.kahl@uq.edu.au)
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------------------------------------------------------------------------- */
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#include "fix_nvt_sllod_kokkos.h"
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#include "atom.h"
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#include "compute.h"
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#include "domain.h"
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#include "error.h"
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#include "fix.h"
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#include "fix_deform_kokkos.h"
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#include "group.h"
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#include "math_extra.h"
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#include "modify.h"
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#include "atom_kokkos.h"
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#include "atom.h"
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#include "atom_masks.h"
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#include "kokkos_few.h"
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#include "memory_kokkos.h"
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#include <cstring>
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using namespace LAMMPS_NS;
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using namespace FixConst;
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/* ---------------------------------------------------------------------- */
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template<class DeviceType>
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FixNVTSllodKokkos<DeviceType>::FixNVTSllodKokkos(LAMMPS *lmp, int narg, char **arg) :
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FixNHKokkos<DeviceType>(lmp, narg, arg)
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{
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/************************ EVK *********************/
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atomKK = (AtomKokkos *) this->atom;
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this->kokkosable = 1;
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this->domainKK = (DomainKokkos *) this->domain;
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if (!this->tstat_flag)
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this->error->all(FLERR,"Temperature control must be used with fix nvt/kk");
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if (this->pstat_flag)
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this->error->all(FLERR,"Pressure control can not be used with fix nvt/kk");
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if (this->mtchain_default_flag) this->mtchain = 1;
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this->id_temp = utils::strdup(std::string(this->id)+"_temp");
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this->modify->add_compute(fmt::format("{} all temp/deform/kk",this->id_temp));
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this->tcomputeflag = 1;
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}
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/* ---------------------------------------------------------------------- */
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template<class DeviceType>
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FixNVTSllodKokkos<DeviceType>::~FixNVTSllodKokkos()
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{
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}
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/* ---------------------------------------------------------------------- */
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template<class DeviceType>
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void FixNVTSllodKokkos<DeviceType>::init()
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{
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FixNHKokkos<DeviceType>::init();
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vdelu = typename ArrayTypes<DeviceType>::t_v_array("nvt/sllod/kk:vdelu", atomKK->nlocal);
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if (!this->temperature->tempbias)
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this->error->all(FLERR,"Temperature for fix nvt/sllod does not have a bias");
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nondeformbias = 0;
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if (strncmp(this->temperature->style,"temp/deform", 11) != 0) nondeformbias = 1;
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// check fix deform remap settings
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int i;
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for (i = 0; i < this->modify->nfix; i++)
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if (strncmp(this->modify->fix[i]->style,"deform",6) == 0) {
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if (((FixDeform *) this->modify->fix[i])->remapflag != Domain::V_REMAP)
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this->error->all(FLERR,"Using fix nvt/sllod with inconsistent fix deform "
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"remap option");
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break;
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}
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if (i == this->modify->nfix)
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this->error->all(FLERR,"Using fix nvt/sllod with no fix deform defined");
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}
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/* ----------------------------------------------------------------------
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perform half-step scaling of velocities
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-----------------------------------------------------------------------*/
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template<class DeviceType>
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void FixNVTSllodKokkos<DeviceType>::nh_v_temp()
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{
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// remove and restore bias = streaming velocity = Hrate*lamda + Hratelo
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// thermostat thermal velocity only
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// vdelu = SLLOD correction = Hrate*Hinv*vthermal
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// for non temp/deform BIAS:
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// calculate temperature since some computes require temp
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// computed on current nlocal atoms to remove bias
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if (nondeformbias){
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atomKK->sync(this->temperature->execution_space,this->temperature->datamask_read);
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this->temperature->compute_scalar();
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atomKK->modified(this->temperature->execution_space,this->temperature->datamask_modify);
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}
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v = atomKK->k_v.view<DeviceType>();
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mask = atomKK->k_mask.view<DeviceType>();
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int nlocal = atomKK->nlocal;
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if (this->igroup == atomKK->firstgroup) nlocal = atomKK->nfirst;
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double h_two[6];
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MathExtra::multiply_shape_shape(this->domain->h_rate,this->domain->h_inv,h_two);
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d_h_two = Few<double, 6>(h_two);
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this->copymode = 1;
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Kokkos::parallel_for(Kokkos::RangePolicy<DeviceType, TagFixNVTSllod_temp1>(0,nlocal),*this);
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this->copymode = 0;
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this->temperature->remove_bias_all();
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this->copymode = 1;
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Kokkos::parallel_for(Kokkos::RangePolicy<DeviceType, TagFixNVTSllod_temp2>(0,nlocal),*this);
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this->copymode = 0;
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this->temperature->restore_bias_all();
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}
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template<class DeviceType>
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KOKKOS_INLINE_FUNCTION
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void FixNVTSllodKokkos<DeviceType>::operator()(TagFixNVTSllod_temp1, const int &i) const {
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if (mask[i] & this->groupbit) {
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vdelu(i,0) = d_h_two[0]*v(i,0) + d_h_two[5]*v(i,1) + d_h_two[4]*v(i,2);
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vdelu(i,1) = d_h_two[1]*v(i,1) + d_h_two[3]*v(i,2);
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vdelu(i,2) = d_h_two[2]*v(i,2);
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}
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}
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template<class DeviceType>
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KOKKOS_INLINE_FUNCTION
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void FixNVTSllodKokkos<DeviceType>::operator()(TagFixNVTSllod_temp2, const int &i) const {
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if (mask[i] & this->groupbit) {
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v(i,0) = v(i,0)*this->factor_eta - this->dthalf*vdelu(i,0);
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v(i,1) = v(i,1)*this->factor_eta - this->dthalf*vdelu(i,1);
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v(i,2) = v(i,2)*this->factor_eta - this->dthalf*vdelu(i,2);
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}
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}
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namespace LAMMPS_NS {
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template class FixNVTSllodKokkos<LMPDeviceType>;
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#ifdef LMP_KOKKOS_GPU
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template class FixNVTSllodKokkos<LMPHostType>;
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#endif
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}
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97
src/KOKKOS/fix_nvt_sllod_kokkos.h
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97
src/KOKKOS/fix_nvt_sllod_kokkos.h
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@ -0,0 +1,97 @@
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/* -*- c++ -*- ----------------------------------------------------------
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LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
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www.cs.sandia.gov/~sjplimp/lammps.html
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Steve Plimpton, sjplimp@sandia.gov, Sandia National Laboratories
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Copyright (2003) Sandia Corporation. Under the terms of Contract
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DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
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certain rights in this software. This software is distributed under
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the GNU General Public License.
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See the README file in the top-level LAMMPS directory.
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------------------------------------------------------------------------- */
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#ifdef FIX_CLASS
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// clang-format off
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FixStyle(nvt/sllod/kk,FixNVTSllodKokkos<LMPDeviceType>);
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FixStyle(nvt/sllod/kk/device,FixNVTSllodKokkos<LMPDeviceType>);
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FixStyle(nvt/sllod/kk/host,FixNVTSllodKokkos<LMPHostType>);
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// clang-format on
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#else
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#ifndef LMP_FIX_NVT_SLLOD_KOKKOS_H
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#define LMP_FIX_NVT_SLLOD_KOKKOS_H
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#include "fix_nh_kokkos.h"
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//#include "fix_nvt_sllod.h"
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#include "kokkos_type.h"
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#include "kokkos_few.h"
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namespace LAMMPS_NS {
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struct TagFixNVTSllod_temp1{};
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struct TagFixNVTSllod_temp2{};
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template<class DeviceType>
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class FixNVTSllodKokkos : public FixNHKokkos<DeviceType> {
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public:
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FixNVTSllodKokkos(class LAMMPS *, int, char **);
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~FixNVTSllodKokkos();
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void init();
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KOKKOS_INLINE_FUNCTION
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void operator()(TagFixNVTSllod_temp1, const int& i) const;
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KOKKOS_INLINE_FUNCTION
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void operator()(TagFixNVTSllod_temp2, const int& i) const;
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private:
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int nondeformbias;
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void nh_v_temp();
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protected:
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typename ArrayTypes<DeviceType>::t_x_array x;
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typename ArrayTypes<DeviceType>::t_v_array v;
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typename ArrayTypes<DeviceType>::t_v_array vdelu;
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typename ArrayTypes<DeviceType>::t_f_array_const f;
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typename ArrayTypes<DeviceType>::t_float_1d rmass;
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typename ArrayTypes<DeviceType>::t_float_1d mass;
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typename ArrayTypes<DeviceType>::t_int_1d type;
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typename ArrayTypes<DeviceType>::t_int_1d mask;
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Few<double, 6> d_h_two;
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class DomainKokkos *domainKK;
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class AtomKokkos *atomKK;
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};
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} // namespace LAMMPS_NS
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#endif
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#endif
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/* ERROR/WARNING messages:
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E: Temperature control must be used with fix nvt/sllod
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Self-explanatory.
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E: Pressure control can not be used with fix nvt/sllod
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Self-explanatory.
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E: Temperature for fix nvt/sllod does not have a bias
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The specified compute must compute temperature with a bias.
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E: Using fix nvt/sllod with inconsistent fix deform remap option
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Fix nvt/sllod requires that deforming atoms have a velocity profile
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provided by "remap v" as a fix deform option.
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E: Using fix nvt/sllod with no fix deform defined
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Self-explanatory.
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*/
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