From 1792679bb849c3a9eb0b4b8351289b36135b75a3 Mon Sep 17 00:00:00 2001 From: alphataubio Date: Mon, 3 Jun 2024 14:28:31 -0400 Subject: [PATCH 01/53] first draft of pair style lj/spica/coul/long/kk --- src/KOKKOS/pair_lj_spica_coul_long_kokkos.cpp | 590 ++++++++++++++++++ src/KOKKOS/pair_lj_spica_coul_long_kokkos.h | 138 ++++ 2 files changed, 728 insertions(+) create mode 100644 src/KOKKOS/pair_lj_spica_coul_long_kokkos.cpp create mode 100644 src/KOKKOS/pair_lj_spica_coul_long_kokkos.h diff --git a/src/KOKKOS/pair_lj_spica_coul_long_kokkos.cpp b/src/KOKKOS/pair_lj_spica_coul_long_kokkos.cpp new file mode 100644 index 0000000000..e0d6542418 --- /dev/null +++ b/src/KOKKOS/pair_lj_spica_coul_long_kokkos.cpp @@ -0,0 +1,590 @@ +// clang-format off +/* ---------------------------------------------------------------------- + LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator + https://www.lammps.org/, Sandia National Laboratories + LAMMPS development team: developers@lammps.org + + 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 "pair_lj_spica_coul_long_kokkos.h" + +#include "atom_kokkos.h" +#include "atom_masks.h" +//#include "comm.h" +#include "error.h" +#include "ewald_const.h" +#include "force.h" +#include "kokkos.h" +#include "memory_kokkos.h" +#include "neigh_list.h" +#include "neigh_request.h" +#include "neighbor.h" +#include "respa.h" +#include "update.h" + +#include "lj_spica_common.h" + +#include +#include + +using namespace LAMMPS_NS; +using namespace LJSPICAParms; + +// FIXME: +using namespace EwaldConst; + +/* ---------------------------------------------------------------------- */ + +template +PairLJSPICACoulLongKokkos::PairLJSPICACoulLongKokkos(LAMMPS *lmp) : PairLJSPICACoulLong(lmp) +{ + respa_enable = 0; + + kokkosable = 1; + atomKK = (AtomKokkos *) atom; + execution_space = ExecutionSpaceFromDevice::space; + datamask_read = X_MASK | F_MASK | TYPE_MASK | ENERGY_MASK | VIRIAL_MASK; + datamask_modify = F_MASK | ENERGY_MASK | VIRIAL_MASK; +} + +/* ---------------------------------------------------------------------- */ + +template +PairLJSPICACoulLongKokkos::~PairLJSPICACoulLongKokkos() +{ + if (copymode) return; + + if (allocated) { + memoryKK->destroy_kokkos(k_eatom,eatom); + memoryKK->destroy_kokkos(k_vatom,vatom); + memoryKK->destroy_kokkos(k_cutsq,cutsq); + memoryKK->destroy_kokkos(k_cut_lj,cut_lj); + memoryKK->destroy_kokkos(k_cut_ljsq,cut_ljsq); + } +} + +/* ---------------------------------------------------------------------- */ + +template +void PairLJSPICACoulLongKokkos::compute(int eflag_in, int vflag_in) +{ + eflag = eflag_in; + vflag = vflag_in; + + + if (neighflag == FULL) no_virial_fdotr_compute = 1; + + ev_init(eflag,vflag,0); + + // reallocate per-atom arrays if necessary + + if (eflag_atom) { + memoryKK->destroy_kokkos(k_eatom,eatom); + memoryKK->create_kokkos(k_eatom,eatom,maxeatom,"pair:eatom"); + d_eatom = k_eatom.view(); + } + if (vflag_atom) { + memoryKK->destroy_kokkos(k_vatom,vatom); + memoryKK->create_kokkos(k_vatom,vatom,maxvatom,"pair:vatom"); + d_vatom = k_vatom.view(); + } + + atomKK->sync(execution_space,datamask_read); + k_cutsq.template sync(); + k_params.template sync(); + if (eflag || vflag) atomKK->modified(execution_space,datamask_modify); + else atomKK->modified(execution_space,F_MASK); + + x = atomKK->k_x.view(); + c_x = atomKK->k_x.view(); + f = atomKK->k_f.view(); + q = atomKK->k_q.view(); + type = atomKK->k_type.view(); + nlocal = atom->nlocal; + nall = atom->nlocal + atom->nghost; + special_lj[0] = force->special_lj[0]; + special_lj[1] = force->special_lj[1]; + special_lj[2] = force->special_lj[2]; + special_lj[3] = force->special_lj[3]; + special_coul[0] = force->special_coul[0]; + special_coul[1] = force->special_coul[1]; + special_coul[2] = force->special_coul[2]; + special_coul[3] = force->special_coul[3]; + qqrd2e = force->qqrd2e; + newton_pair = force->newton_pair; + + // loop over neighbors of my atoms + + // FIXME: taken from pair_lj_charmmfsw_coul_long, is it needed ??? + copymode = 1; + + //EV_FLOAT ev = pair_compute,void >(this,(NeighListKokkos*)list); + + EV_FLOAT ev; + if (ncoultablebits) + ev = pair_compute,CoulLongTable<1> > + (this,(NeighListKokkos*)list); + else + ev = pair_compute,CoulLongTable<0> > + (this,(NeighListKokkos*)list); + + if (eflag) { + eng_vdwl += ev.evdwl; + eng_coul += ev.ecoul; + } + + if (vflag_global) { + virial[0] += ev.v[0]; + virial[1] += ev.v[1]; + virial[2] += ev.v[2]; + virial[3] += ev.v[3]; + virial[4] += ev.v[4]; + virial[5] += ev.v[5]; + } + + if (eflag_atom) { + k_eatom.template modify(); + k_eatom.template sync(); + } + + if (vflag_atom) { + k_vatom.template modify(); + k_vatom.template sync(); + } + + if (vflag_fdotr) pair_virial_fdotr_compute(this); + +} + +/* ---------------------------------------------------------------------- + compute pair force between atoms i and j + ---------------------------------------------------------------------- */ + +template +template +KOKKOS_INLINE_FUNCTION +F_FLOAT PairLJSPICACoulLongKokkos:: +compute_fpair(const F_FLOAT& rsq, const int& i, const int&j, const int& itype, const int& jtype) const { + (void) i; + (void) j; + const F_FLOAT r2inv = 1.0/rsq; + const int ljt = (STACKPARAMS?m_params[itype][jtype].lj_type:params(itype,jtype).lj_type); + + const F_FLOAT lj_1 = (STACKPARAMS?m_params[itype][jtype].lj1:params(itype,jtype).lj1); + const F_FLOAT lj_2 = (STACKPARAMS?m_params[itype][jtype].lj2:params(itype,jtype).lj2); + + /*if (ljt == LJ12_4) { + + const F_FLOAT r4inv=r2inv*r2inv; + return r4inv*(lj_1*r4inv*r4inv - lj_2) * r2inv; + + } else if (ljt == LJ9_6) { + + const F_FLOAT r3inv = r2inv*sqrt(r2inv); + const F_FLOAT r6inv = r3inv*r3inv; + return r6inv*(lj_1*r3inv - lj_2) * r2inv; + + } else if (ljt == LJ12_6) { + + const double r6inv = r2inv*r2inv*r2inv; + return r6inv*(lj_1*r6inv - lj_2) * r2inv; + + } else if (ljt == LJ12_5) { + + const F_FLOAT r5inv = r2inv*r2inv*sqrt(r2inv); + const F_FLOAT r7inv = r5inv*r2inv; + return r5inv*(lj_1*r7inv - lj_2) * r2inv; + + } + if (ljt!=LJ12_4 && ljt!=LJ9_6 && ljt!=LJ12_6 && ljt!=LJ12_5) return 0.0;*/ + const F_FLOAT r4inv=r2inv*r2inv; + const F_FLOAT r6inv=r2inv*r4inv; + const F_FLOAT a = ljt==LJ12_4?r4inv:(ljt==LJ12_5?r4inv*sqrt(r2inv):r6inv); + const F_FLOAT b = ljt==LJ12_4?r4inv:(ljt==LJ9_6?1.0/sqrt(r2inv):(ljt==LJ12_5?r2inv*sqrt(r2inv):r2inv)); + return a* ( lj_1*r6inv*b - lj_2 * r2inv); +} + + +/* ---------------------------------------------------------------------- + compute pair potential energy between atoms i and j + ---------------------------------------------------------------------- */ + +template +template +KOKKOS_INLINE_FUNCTION +F_FLOAT PairLJSPICACoulLongKokkos:: +compute_evdwl(const F_FLOAT& rsq, const int& i, const int&j, const int& itype, const int& jtype) const { + (void) i; + (void) j; + const F_FLOAT r2inv = 1.0/rsq; + const int ljt = (STACKPARAMS?m_params[itype][jtype].lj_type:params(itype,jtype).lj_type); + + const F_FLOAT lj_3 = (STACKPARAMS?m_params[itype][jtype].lj3:params(itype,jtype).lj3); + const F_FLOAT lj_4 = (STACKPARAMS?m_params[itype][jtype].lj4:params(itype,jtype).lj4); + const F_FLOAT offset = (STACKPARAMS?m_params[itype][jtype].offset:params(itype,jtype).offset); + + if (ljt == LJ12_4) { + const F_FLOAT r4inv=r2inv*r2inv; + + return r4inv*(lj_3*r4inv*r4inv - lj_4) - offset; + + } else if (ljt == LJ9_6) { + const F_FLOAT r3inv = r2inv*sqrt(r2inv); + const F_FLOAT r6inv = r3inv*r3inv; + return r6inv*(lj_3*r3inv - lj_4) - offset; + + } else if (ljt == LJ12_6) { + const double r6inv = r2inv*r2inv*r2inv; + return r6inv*(lj_3*r6inv - lj_4) - offset; + + } else if (ljt == LJ12_5) { + const F_FLOAT r5inv = r2inv*r2inv*sqrt(r2inv); + const F_FLOAT r7inv = r5inv*r2inv; + return r5inv*(lj_3*r7inv - lj_4) - offset; + } else + return 0.0; +} + +/* ---------------------------------------------------------------------- + compute coulomb pair force between atoms i and j +------------------------------------------------------------------------- */ + +template +template +KOKKOS_INLINE_FUNCTION +F_FLOAT PairLJSPICACoulLongKokkos:: +compute_fcoul(const F_FLOAT& rsq, const int& /*i*/, const int&j, + const int& /*itype*/, const int& /*jtype*/, + const F_FLOAT& factor_coul, const F_FLOAT& qtmp) const { + +/* + + r2inv = 1.0 / rsq; + const int ljt = lj_type[itype][jtype]; + + if (rsq < cut_coulsq) { + if (!ncoultablebits || rsq <= tabinnersq) { + r = sqrt(rsq); + grij = g_ewald * r; + expm2 = exp(-grij * grij); + t = 1.0 / (1.0 + EWALD_P * grij); + erfc = t * (A1 + t * (A2 + t * (A3 + t * (A4 + t * A5)))) * expm2; + prefactor = qqrd2e * qtmp * q[j] / r; + forcecoul = prefactor * (erfc + EWALD_F * grij * expm2); + if (EFLAG) ecoul = prefactor * erfc; + if (factor_coul < 1.0) { + forcecoul -= (1.0 - factor_coul) * prefactor; + if (EFLAG) ecoul -= (1.0 - factor_coul) * prefactor; + } + } else { + union_int_float_t rsq_lookup; + rsq_lookup.f = rsq; + itable = rsq_lookup.i & ncoulmask; + itable >>= ncoulshiftbits; + fraction = (rsq_lookup.f - rtable[itable]) * drtable[itable]; + table = ftable[itable] + fraction * dftable[itable]; + forcecoul = qtmp * q[j] * table; + if (EFLAG) ecoul = qtmp * q[j] * (etable[itable] + fraction * detable[itable]); + if (factor_coul < 1.0) { + table = ctable[itable] + fraction * dctable[itable]; + prefactor = qtmp * q[j] * table; + forcecoul -= (1.0 - factor_coul) * prefactor; + if (EFLAG) ecoul -= (1.0 - factor_coul) * prefactor; + } + } + } + +*/ + + + + if (Specialisation::DoTable && rsq > tabinnersq) { + union_int_float_t rsq_lookup; + rsq_lookup.f = rsq; + const int itable = (rsq_lookup.i & ncoulmask) >> ncoulshiftbits; + const F_FLOAT fraction = (rsq_lookup.f - d_rtable[itable]) * d_drtable[itable]; + const F_FLOAT table = d_ftable[itable] + fraction*d_dftable[itable]; + F_FLOAT forcecoul = qtmp*q[j] * table; + if (factor_coul < 1.0) { + const F_FLOAT table = d_ctable[itable] + fraction*d_dctable[itable]; + const F_FLOAT prefactor = qtmp*q[j] * table; + forcecoul -= (1.0-factor_coul)*prefactor; + } + return forcecoul/rsq; + } else { + const F_FLOAT r = sqrt(rsq); + const F_FLOAT grij = g_ewald * r; + const F_FLOAT expm2 = exp(-grij*grij); + const F_FLOAT t = 1.0 / (1.0 + EWALD_P*grij); + const F_FLOAT rinv = 1.0/r; + const F_FLOAT erfc = t * (A1+t*(A2+t*(A3+t*(A4+t*A5)))) * expm2; + const F_FLOAT prefactor = qqrd2e * qtmp*q[j]*rinv; + F_FLOAT forcecoul = prefactor * (erfc + EWALD_F*grij*expm2); + if (factor_coul < 1.0) forcecoul -= (1.0-factor_coul)*prefactor; + + return forcecoul*rinv*rinv; + } +} + + +/* ---------------------------------------------------------------------- + compute coulomb pair potential energy between atoms i and j +------------------------------------------------------------------------- */ + +template +template +KOKKOS_INLINE_FUNCTION +F_FLOAT PairLJSPICACoulLongKokkos:: +compute_ecoul(const F_FLOAT& rsq, const int& /*i*/, const int&j, + const int& /*itype*/, const int& /*jtype*/, const F_FLOAT& factor_coul, const F_FLOAT& qtmp) const { + if (Specialisation::DoTable && rsq > tabinnersq) { + union_int_float_t rsq_lookup; + rsq_lookup.f = rsq; + const int itable = (rsq_lookup.i & ncoulmask) >> ncoulshiftbits; + const F_FLOAT fraction = (rsq_lookup.f - d_rtable[itable]) * d_drtable[itable]; + const F_FLOAT table = d_etable[itable] + fraction*d_detable[itable]; + F_FLOAT ecoul = qtmp*q[j] * table; + if (factor_coul < 1.0) { + const F_FLOAT table = d_ctable[itable] + fraction*d_dctable[itable]; + const F_FLOAT prefactor = qtmp*q[j] * table; + ecoul -= (1.0-factor_coul)*prefactor; + } + return ecoul; + } else { + const F_FLOAT r = sqrt(rsq); + const F_FLOAT grij = g_ewald * r; + const F_FLOAT expm2 = exp(-grij*grij); + const F_FLOAT t = 1.0 / (1.0 + EWALD_P*grij); + const F_FLOAT erfc = t * (A1+t*(A2+t*(A3+t*(A4+t*A5)))) * expm2; + const F_FLOAT prefactor = qqrd2e * qtmp*q[j]/r; + F_FLOAT ecoul = prefactor * erfc; + if (factor_coul < 1.0) ecoul -= (1.0-factor_coul)*prefactor; + return ecoul; + } +} + + + +/* ---------------------------------------------------------------------- + allocate all arrays +------------------------------------------------------------------------- */ + +template +void PairLJSPICACoulLongKokkos::allocate() +{ + PairLJSPICACoulLong::allocate(); + + int n = atom->ntypes; + //memory->destroy(cutsq); + //memory->destroy(cut_lj); + //memory->destroy(cut_ljsq); + memoryKK->create_kokkos(k_cutsq,cutsq,n+1,n+1,"pair:cutsq"); + memoryKK->create_kokkos(k_cut_lj,cut_lj,n+1,n+1,"pair:cut_lj"); + memoryKK->create_kokkos(k_cut_ljsq,cut_ljsq,n+1,n+1,"pair:cut_ljsq"); + d_cutsq = k_cutsq.template view(); + d_cut_lj = k_cut_lj.template view(); + d_cut_ljsq = k_cut_ljsq.template view(); + k_params = Kokkos::DualView("PairLJSPICACoulLong::params",n+1,n+1); + params = k_params.template view(); +} + +/* ---------------------------------------------------------------------- + global settings +------------------------------------------------------------------------- */ + +template +void PairLJSPICACoulLongKokkos::settings(int narg, char **arg) +{ + if (narg > 2) error->all(FLERR,"Illegal pair_style command"); + + PairLJSPICACoulLong::settings(1,arg); +} + + +/* ---------------------------------------------------------------------- + init tables +------------------------------------------------------------------------- */ + +/* +template +void PairLJSPICACoulLongKokkos::init_tables(double cut_coul, double *cut_respa) +{ + Pair::init_tables(cut_coul,cut_respa); + + typedef typename ArrayTypes::t_ffloat_1d table_type; + typedef typename ArrayTypes::t_ffloat_1d host_table_type; + + int ntable = 1; + for (int i = 0; i < ncoultablebits; i++) ntable *= 2; + + + // Copy rtable and drtable + { + host_table_type h_table("HostTable",ntable); + table_type d_table("DeviceTable",ntable); + for (int i = 0; i < ntable; i++) { + h_table(i) = rtable[i]; + } + Kokkos::deep_copy(d_table,h_table); + d_rtable = d_table; + } + + { + host_table_type h_table("HostTable",ntable); + table_type d_table("DeviceTable",ntable); + for (int i = 0; i < ntable; i++) { + h_table(i) = drtable[i]; + } + Kokkos::deep_copy(d_table,h_table); + d_drtable = d_table; + } + + { + host_table_type h_table("HostTable",ntable); + table_type d_table("DeviceTable",ntable); + + // Copy ftable and dftable + for (int i = 0; i < ntable; i++) { + h_table(i) = ftable[i]; + } + Kokkos::deep_copy(d_table,h_table); + d_ftable = d_table; + } + + { + host_table_type h_table("HostTable",ntable); + table_type d_table("DeviceTable",ntable); + + for (int i = 0; i < ntable; i++) { + h_table(i) = dftable[i]; + } + Kokkos::deep_copy(d_table,h_table); + d_dftable = d_table; + } + + { + host_table_type h_table("HostTable",ntable); + table_type d_table("DeviceTable",ntable); + + // Copy ctable and dctable + for (int i = 0; i < ntable; i++) { + h_table(i) = ctable[i]; + } + Kokkos::deep_copy(d_table,h_table); + d_ctable = d_table; + } + + { + host_table_type h_table("HostTable",ntable); + table_type d_table("DeviceTable",ntable); + + for (int i = 0; i < ntable; i++) { + h_table(i) = dctable[i]; + } + Kokkos::deep_copy(d_table,h_table); + d_dctable = d_table; + } + + { + host_table_type h_table("HostTable",ntable); + table_type d_table("DeviceTable",ntable); + + // Copy etable and detable + for (int i = 0; i < ntable; i++) { + h_table(i) = etable[i]; + } + Kokkos::deep_copy(d_table,h_table); + d_etable = d_table; + } + + { + host_table_type h_table("HostTable",ntable); + table_type d_table("DeviceTable",ntable); + + for (int i = 0; i < ntable; i++) { + h_table(i) = detable[i]; + } + Kokkos::deep_copy(d_table,h_table); + d_detable = d_table; + } +} +*/ + + +/* ---------------------------------------------------------------------- + init specific to this pair style +------------------------------------------------------------------------- */ + +template +void PairLJSPICACoulLongKokkos::init_style() +{ + PairLJSPICACoulLong::init_style(); + + // error if rRESPA with inner levels + + if (update->whichflag == 1 && utils::strmatch(update->integrate_style,"^respa")) { + int respa = 0; + if (((Respa *) update->integrate)->level_inner >= 0) respa = 1; + if (((Respa *) update->integrate)->level_middle >= 0) respa = 2; + if (respa) + error->all(FLERR,"Cannot use Kokkos pair style with rRESPA inner/middle"); + } + + // adjust neighbor list request for KOKKOS + + neighflag = lmp->kokkos->neighflag; + auto request = neighbor->find_request(this); + request->set_kokkos_host(std::is_same_v && + !std::is_same_v); + request->set_kokkos_device(std::is_same_v); + if (neighflag == FULL) request->enable_full(); +} + +/* ---------------------------------------------------------------------- + init for one type pair i,j and corresponding j,i +------------------------------------------------------------------------- */ + +template +double PairLJSPICACoulLongKokkos::init_one(int i, int j) +{ + double cutone = PairLJSPICACoulLong::init_one(i,j); + + k_params.h_view(i,j).lj1 = lj1[i][j]; + k_params.h_view(i,j).lj2 = lj2[i][j]; + k_params.h_view(i,j).lj3 = lj3[i][j]; + k_params.h_view(i,j).lj4 = lj4[i][j]; + k_params.h_view(i,j).offset = offset[i][j]; + k_params.h_view(i,j).cutsq = cutone*cutone; + k_params.h_view(i,j).cut_ljsq = cut_ljsq[i][j]; + k_params.h_view(i,j).cut_coulsq = cut_coulsq[i][j]; + k_params.h_view(i,j).lj_type = lj_type[i][j]; + k_params.h_view(j,i) = k_params.h_view(i,j); + if (i(); + k_params.template modify(); + + return cutone; +} + + + +namespace LAMMPS_NS { +template class PairLJSPICACoulLongKokkos; +#ifdef LMP_KOKKOS_GPU +template class PairLJSPICACoulLongKokkos; +#endif +} + diff --git a/src/KOKKOS/pair_lj_spica_coul_long_kokkos.h b/src/KOKKOS/pair_lj_spica_coul_long_kokkos.h new file mode 100644 index 0000000000..8a57753bae --- /dev/null +++ b/src/KOKKOS/pair_lj_spica_coul_long_kokkos.h @@ -0,0 +1,138 @@ +/* -*- c++ -*- ---------------------------------------------------------- + LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator + https://www.lammps.org/, Sandia National Laboratories + LAMMPS development team: developers@lammps.org + + 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 +// clang-format off +PairStyle(lj/spica/coul/long/kk,PairLJSPICACoulLongKokkos); +PairStyle(lj/spica/coul/long/kk/device,PairLJSPICACoulLongKokkos); +PairStyle(lj/spica/coul/long/kk/host,PairLJSPICACoulLongKokkos); +PairStyle(lj/sdk/coul/long/kk,PairLJSPICACoulLongKokkos); +PairStyle(lj/sdk/coul/long/kk/device,PairLJSPICACoulLongKokkos); +PairStyle(lj/sdk/coul/long/kk/host,PairLJSPICACoulLongKokkos); +// clang-format on +#else + +// clang-format off +#ifndef LMP_PAIR_LJ_SPICA_COUL_LONG_KOKKOS_H +#define LMP_PAIR_LJ_SPICA_COUL_LONG_KOKKOS_H + +#include "pair_kokkos.h" +#include "pair_lj_spica_coul_long.h" +#include "neigh_list_kokkos.h" + +namespace LAMMPS_NS { + +template +class PairLJSPICACoulLongKokkos : public PairLJSPICACoulLong { + public: + enum {EnabledNeighFlags=FULL|HALFTHREAD|HALF}; + enum {COUL_FLAG=1}; + typedef DeviceType device_type; + typedef ArrayTypes AT; + PairLJSPICACoulLongKokkos(class LAMMPS *); + ~PairLJSPICACoulLongKokkos() override; + + void compute(int, int) override; + + void settings(int, char **) override; + void init_tables(double cut_coul, double *cut_respa) override; + void init_style() override; + double init_one(int, int) override; + + struct params_lj{ + KOKKOS_INLINE_FUNCTION + params_lj() {cutsq=0;cut_lj=0;cut_ljsq=0;lj1=0;lj2=0;lj3=0;lj4=0;offset=0;lj_type=0;}; + KOKKOS_INLINE_FUNCTION + params_lj(int /*i*/) {cutsq=0;cut_lj=0;cut_ljsq=0;lj1=0;lj2=0;lj3=0;lj4=0;offset=0;lj_type=0;}; + F_FLOAT cutsq,cut_lj,cut_ljsq,lj1,lj2,lj3,lj4,offset; + int lj_type; + }; + + protected: + template + 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 + 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 + //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; } + + template + KOKKOS_INLINE_FUNCTION + F_FLOAT compute_fcoul(const F_FLOAT& rsq, const int& i, const int&j, const int& itype, + const int& jtype, const F_FLOAT& factor_coul, const F_FLOAT& qtmp) const; + + template + KOKKOS_INLINE_FUNCTION + F_FLOAT compute_ecoul(const F_FLOAT& rsq, const int& i, const int&j, + const int& itype, const int& jtype, const F_FLOAT& factor_coul, const F_FLOAT& qtmp) const; + + Kokkos::DualView k_params; + typename Kokkos::DualView::t_dev_const_um params; + params_lj m_params[MAX_TYPES_STACKPARAMS+1][MAX_TYPES_STACKPARAMS+1]; // hardwired to space for 12 atom types + F_FLOAT m_cutsq[MAX_TYPES_STACKPARAMS+1][MAX_TYPES_STACKPARAMS+1]; + F_FLOAT m_cut_lj[MAX_TYPES_STACKPARAMS+1][MAX_TYPES_STACKPARAMS+1]; + F_FLOAT m_cut_ljsq[MAX_TYPES_STACKPARAMS+1][MAX_TYPES_STACKPARAMS+1]; + typename AT::t_x_array_randomread x; + typename AT::t_x_array c_x; + typename AT::t_f_array f; + typename AT::t_int_1d_randomread type; + typename AT::t_float_1d_randomread q; + + DAT::tdual_efloat_1d k_eatom; + DAT::tdual_virial_array k_vatom; + typename AT::t_efloat_1d d_eatom; + typename AT::t_virial_array d_vatom; + + int newton_pair; + double special_lj[4]; + double special_coul[4]; + double qqrd2e; + + typename AT::tdual_ffloat_2d k_cutsq, k_cut_lj, k_cut_ljsq; + typename AT::t_ffloat_2d d_cutsq, d_cut_lj, d_cut_ljsq; + + typename AT::t_ffloat_1d_randomread + d_rtable, d_drtable, d_ftable, d_dftable, + d_ctable, d_dctable, d_etable, d_detable; + + int neighflag; + int nlocal,nall,eflag,vflag; + + void allocate() override; + friend struct PairComputeFunctor; + friend struct PairComputeFunctor; + friend struct PairComputeFunctor; + friend struct PairComputeFunctor; + friend struct PairComputeFunctor; + friend struct PairComputeFunctor; + friend struct PairComputeFunctor; + friend struct PairComputeFunctor; + friend EV_FLOAT pair_compute_neighlist(PairLJSPICACoulLongKokkos*,NeighListKokkos*); + friend EV_FLOAT pair_compute_neighlist(PairLJSPICACoulLongKokkos*,NeighListKokkos*); + friend EV_FLOAT pair_compute_neighlist(PairLJSPICACoulLongKokkos*,NeighListKokkos*); + friend EV_FLOAT pair_compute_neighlist(PairLJSPICACoulLongKokkos*,NeighListKokkos*); + friend EV_FLOAT pair_compute(PairLJSPICACoulLongKokkos*,NeighListKokkos*); + friend void pair_virial_fdotr_compute(PairLJSPICACoulLongKokkos*); +}; + +} + +#endif +#endif + From b1570fc855beba285a06e53999c7bd41da970944 Mon Sep 17 00:00:00 2001 From: alphataubio Date: Mon, 3 Jun 2024 18:56:39 -0400 Subject: [PATCH 02/53] first draft angle_spica_kokkos based on angle_harmonic_kokkos --- src/KOKKOS/angle_spica_kokkos.cpp | 413 ++++++++++++++++++++++++++++++ src/KOKKOS/angle_spica_kokkos.h | 91 +++++++ 2 files changed, 504 insertions(+) create mode 100644 src/KOKKOS/angle_spica_kokkos.cpp create mode 100644 src/KOKKOS/angle_spica_kokkos.h diff --git a/src/KOKKOS/angle_spica_kokkos.cpp b/src/KOKKOS/angle_spica_kokkos.cpp new file mode 100644 index 0000000000..d7be418326 --- /dev/null +++ b/src/KOKKOS/angle_spica_kokkos.cpp @@ -0,0 +1,413 @@ +// clang-format off +/* ---------------------------------------------------------------------- + LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator + https://www.lammps.org/, Sandia National Laboratories + LAMMPS development team: developers@lammps.org + + 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 "angle_harmonic_kokkos.h" + +#include "atom_kokkos.h" +#include "atom_masks.h" +#include "comm.h" +#include "force.h" +#include "math_const.h" +#include "memory_kokkos.h" +#include "neighbor_kokkos.h" + +#include + +using namespace LAMMPS_NS; +using namespace MathConst; + +static constexpr double SMALL = 0.001; + +/* ---------------------------------------------------------------------- */ + +template +AngleHarmonicKokkos::AngleHarmonicKokkos(LAMMPS *lmp) : AngleHarmonic(lmp) +{ + atomKK = (AtomKokkos *) atom; + neighborKK = (NeighborKokkos *) neighbor; + execution_space = ExecutionSpaceFromDevice::space; + datamask_read = X_MASK | F_MASK | ENERGY_MASK | VIRIAL_MASK; + datamask_modify = F_MASK | ENERGY_MASK | VIRIAL_MASK; + + centroidstressflag = CENTROID_NOTAVAIL; +} + +/* ---------------------------------------------------------------------- */ + +template +AngleHarmonicKokkos::~AngleHarmonicKokkos() +{ + if (!copymode) { + memoryKK->destroy_kokkos(k_eatom,eatom); + memoryKK->destroy_kokkos(k_vatom,vatom); + } +} + +/* ---------------------------------------------------------------------- */ + +template +void AngleHarmonicKokkos::compute(int eflag_in, int vflag_in) +{ + eflag = eflag_in; + vflag = vflag_in; + + ev_init(eflag,vflag,0); + + // reallocate per-atom arrays if necessary + + if (eflag_atom) { + memoryKK->destroy_kokkos(k_eatom,eatom); + memoryKK->create_kokkos(k_eatom,eatom,maxeatom,"angle:eatom"); + d_eatom = k_eatom.template view(); + } + if (vflag_atom) { + memoryKK->destroy_kokkos(k_vatom,vatom); + memoryKK->create_kokkos(k_vatom,vatom,maxvatom,"angle:vatom"); + d_vatom = k_vatom.template view(); + } + + //atomKK->sync(execution_space,datamask_read); + k_k.template sync(); + k_theta0.template sync(); + // if (eflag || vflag) atomKK->modified(execution_space,datamask_modify); + // else atomKK->modified(execution_space,F_MASK); + + x = atomKK->k_x.template view(); + f = atomKK->k_f.template view(); + neighborKK->k_anglelist.template sync(); + anglelist = neighborKK->k_anglelist.template view(); + int nanglelist = neighborKK->nanglelist; + nlocal = atom->nlocal; + newton_bond = force->newton_bond; + + copymode = 1; + + // loop over neighbors of my atoms + + EV_FLOAT ev; + + if (evflag) { + if (newton_bond) { + Kokkos::parallel_reduce(Kokkos::RangePolicy >(0,nanglelist),*this,ev); + } else { + Kokkos::parallel_reduce(Kokkos::RangePolicy >(0,nanglelist),*this,ev); + } + } else { + if (newton_bond) { + Kokkos::parallel_for(Kokkos::RangePolicy >(0,nanglelist),*this); + } else { + Kokkos::parallel_for(Kokkos::RangePolicy >(0,nanglelist),*this); + } + } + + if (eflag_global) energy += ev.evdwl; + if (vflag_global) { + virial[0] += ev.v[0]; + virial[1] += ev.v[1]; + virial[2] += ev.v[2]; + virial[3] += ev.v[3]; + virial[4] += ev.v[4]; + virial[5] += ev.v[5]; + } + + if (eflag_atom) { + k_eatom.template modify(); + k_eatom.template sync(); + } + + if (vflag_atom) { + k_vatom.template modify(); + k_vatom.template sync(); + } + + copymode = 0; +} + +template +template +KOKKOS_INLINE_FUNCTION +void AngleHarmonicKokkos::operator()(TagAngleHarmonicCompute, const int &n, EV_FLOAT& ev) const { + + // The f array is atomic + Kokkos::View::value,Kokkos::MemoryTraits > a_f = f; + + const int i1 = anglelist(n,0); + const int i2 = anglelist(n,1); + const int i3 = anglelist(n,2); + const int type = anglelist(n,3); + + // 1st bond + + const F_FLOAT delx1 = x(i1,0) - x(i2,0); + const F_FLOAT dely1 = x(i1,1) - x(i2,1); + const F_FLOAT delz1 = x(i1,2) - x(i2,2); + + const F_FLOAT rsq1 = delx1*delx1 + dely1*dely1 + delz1*delz1; + const F_FLOAT r1 = sqrt(rsq1); + + // 2nd bond + + const F_FLOAT delx2 = x(i3,0) - x(i2,0); + const F_FLOAT dely2 = x(i3,1) - x(i2,1); + const F_FLOAT delz2 = x(i3,2) - x(i2,2); + + const F_FLOAT rsq2 = delx2*delx2 + dely2*dely2 + delz2*delz2; + const F_FLOAT r2 = sqrt(rsq2); + + // angle (cos and sin) + + F_FLOAT c = delx1*delx2 + dely1*dely2 + delz1*delz2; + c /= r1*r2; + + if (c > 1.0) c = 1.0; + if (c < -1.0) c = -1.0; + + F_FLOAT s = sqrt(1.0 - c*c); + if (s < SMALL) s = SMALL; + s = 1.0/s; + + // force & energy + + const F_FLOAT dtheta = acos(c) - d_theta0[type]; + const F_FLOAT tk = d_k[type] * dtheta; + + F_FLOAT eangle = 0.0; + if (eflag) eangle = tk*dtheta; + + const F_FLOAT a = -2.0 * tk * s; + const F_FLOAT a11 = a*c / rsq1; + const F_FLOAT a12 = -a / (r1*r2); + const F_FLOAT a22 = a*c / rsq2; + + F_FLOAT f1[3],f3[3]; + f1[0] = a11*delx1 + a12*delx2; + f1[1] = a11*dely1 + a12*dely2; + f1[2] = a11*delz1 + a12*delz2; + f3[0] = a22*delx2 + a12*delx1; + f3[1] = a22*dely2 + a12*dely1; + f3[2] = a22*delz2 + a12*delz1; + + // apply force to each of 3 atoms + + if (NEWTON_BOND || i1 < nlocal) { + a_f(i1,0) += f1[0]; + a_f(i1,1) += f1[1]; + a_f(i1,2) += f1[2]; + } + + if (NEWTON_BOND || i2 < nlocal) { + a_f(i2,0) -= f1[0] + f3[0]; + a_f(i2,1) -= f1[1] + f3[1]; + a_f(i2,2) -= f1[2] + f3[2]; + } + + if (NEWTON_BOND || i3 < nlocal) { + a_f(i3,0) += f3[0]; + a_f(i3,1) += f3[1]; + a_f(i3,2) += f3[2]; + } + + if (EVFLAG) ev_tally(ev,i1,i2,i3,eangle,f1,f3, + delx1,dely1,delz1,delx2,dely2,delz2); +} + +template +template +KOKKOS_INLINE_FUNCTION +void AngleHarmonicKokkos::operator()(TagAngleHarmonicCompute, const int &n) const { + EV_FLOAT ev; + this->template operator()(TagAngleHarmonicCompute(), n, ev); +} + +/* ---------------------------------------------------------------------- */ + +template +void AngleHarmonicKokkos::allocate() +{ + AngleHarmonic::allocate(); + + int n = atom->nangletypes; + k_k = typename ArrayTypes::tdual_ffloat_1d("AngleHarmonic::k",n+1); + k_theta0 = typename ArrayTypes::tdual_ffloat_1d("AngleHarmonic::theta0",n+1); + + d_k = k_k.template view(); + d_theta0 = k_theta0.template view(); +} + +/* ---------------------------------------------------------------------- + set coeffs for one or more types +------------------------------------------------------------------------- */ + +template +void AngleHarmonicKokkos::coeff(int narg, char **arg) +{ + AngleHarmonic::coeff(narg, arg); + + int n = atom->nangletypes; + for (int i = 1; i <= n; i++) { + k_k.h_view[i] = k[i]; + k_theta0.h_view[i] = theta0[i]; + } + + k_k.template modify(); + k_theta0.template modify(); +} + +/* ---------------------------------------------------------------------- + proc 0 reads coeffs from restart file, bcasts them +------------------------------------------------------------------------- */ + +template +void AngleHarmonicKokkos::read_restart(FILE *fp) +{ + AngleHarmonic::read_restart(fp); + + int n = atom->nangletypes; + for (int i = 1; i <= n; i++) { + k_k.h_view[i] = k[i]; + k_theta0.h_view[i] = theta0[i]; + } + + k_k.template modify(); + k_theta0.template modify(); +} + +/* ---------------------------------------------------------------------- + tally energy and virial into global and per-atom accumulators + virial = r1F1 + r2F2 + r3F3 = (r1-r2) F1 + (r3-r2) F3 = del1*f1 + del2*f3 +------------------------------------------------------------------------- */ + +template +//template +KOKKOS_INLINE_FUNCTION +void AngleHarmonicKokkos::ev_tally(EV_FLOAT &ev, const int i, const int j, const int k, + F_FLOAT &eangle, F_FLOAT *f1, F_FLOAT *f3, + const F_FLOAT &delx1, const F_FLOAT &dely1, const F_FLOAT &delz1, + const F_FLOAT &delx2, const F_FLOAT &dely2, const F_FLOAT &delz2) const +{ + E_FLOAT eanglethird; + F_FLOAT v[6]; + + // The eatom and vatom arrays are atomic + Kokkos::View::value,Kokkos::MemoryTraits > v_eatom = k_eatom.template view(); + Kokkos::View::value,Kokkos::MemoryTraits > v_vatom = k_vatom.template view(); + + if (eflag_either) { + if (eflag_global) { + if (newton_bond) ev.evdwl += eangle; + else { + eanglethird = THIRD*eangle; + + if (i < nlocal) ev.evdwl += eanglethird; + if (j < nlocal) ev.evdwl += eanglethird; + if (k < nlocal) ev.evdwl += eanglethird; + } + } + if (eflag_atom) { + eanglethird = THIRD*eangle; + + if (newton_bond || i < nlocal) v_eatom[i] += eanglethird; + if (newton_bond || j < nlocal) v_eatom[j] += eanglethird; + if (newton_bond || k < nlocal) v_eatom[k] += eanglethird; + } + } + + if (vflag_either) { + v[0] = delx1*f1[0] + delx2*f3[0]; + v[1] = dely1*f1[1] + dely2*f3[1]; + v[2] = delz1*f1[2] + delz2*f3[2]; + v[3] = delx1*f1[1] + delx2*f3[1]; + v[4] = delx1*f1[2] + delx2*f3[2]; + v[5] = dely1*f1[2] + dely2*f3[2]; + + if (vflag_global) { + if (newton_bond) { + ev.v[0] += v[0]; + ev.v[1] += v[1]; + ev.v[2] += v[2]; + ev.v[3] += v[3]; + ev.v[4] += v[4]; + ev.v[5] += v[5]; + } else { + if (i < nlocal) { + ev.v[0] += THIRD*v[0]; + ev.v[1] += THIRD*v[1]; + ev.v[2] += THIRD*v[2]; + ev.v[3] += THIRD*v[3]; + ev.v[4] += THIRD*v[4]; + ev.v[5] += THIRD*v[5]; + } + if (j < nlocal) { + ev.v[0] += THIRD*v[0]; + ev.v[1] += THIRD*v[1]; + ev.v[2] += THIRD*v[2]; + ev.v[3] += THIRD*v[3]; + ev.v[4] += THIRD*v[4]; + ev.v[5] += THIRD*v[5]; + } + if (k < nlocal) { + ev.v[0] += THIRD*v[0]; + + ev.v[1] += THIRD*v[1]; + ev.v[2] += THIRD*v[2]; + ev.v[3] += THIRD*v[3]; + ev.v[4] += THIRD*v[4]; + ev.v[5] += THIRD*v[5]; + } + } + } + + if (vflag_atom) { + if (newton_bond || i < nlocal) { + v_vatom(i,0) += THIRD*v[0]; + v_vatom(i,1) += THIRD*v[1]; + v_vatom(i,2) += THIRD*v[2]; + v_vatom(i,3) += THIRD*v[3]; + v_vatom(i,4) += THIRD*v[4]; + v_vatom(i,5) += THIRD*v[5]; + } + if (newton_bond || j < nlocal) { + v_vatom(j,0) += THIRD*v[0]; + v_vatom(j,1) += THIRD*v[1]; + v_vatom(j,2) += THIRD*v[2]; + v_vatom(j,3) += THIRD*v[3]; + v_vatom(j,4) += THIRD*v[4]; + v_vatom(j,5) += THIRD*v[5]; + } + if (newton_bond || k < nlocal) { + v_vatom(k,0) += THIRD*v[0]; + v_vatom(k,1) += THIRD*v[1]; + v_vatom(k,2) += THIRD*v[2]; + v_vatom(k,3) += THIRD*v[3]; + v_vatom(k,4) += THIRD*v[4]; + v_vatom(k,5) += THIRD*v[5]; + + } + } + } +} + +/* ---------------------------------------------------------------------- */ + +namespace LAMMPS_NS { +template class AngleHarmonicKokkos; +#ifdef LMP_KOKKOS_GPU +template class AngleHarmonicKokkos; +#endif +} + diff --git a/src/KOKKOS/angle_spica_kokkos.h b/src/KOKKOS/angle_spica_kokkos.h new file mode 100644 index 0000000000..c12bba78e0 --- /dev/null +++ b/src/KOKKOS/angle_spica_kokkos.h @@ -0,0 +1,91 @@ +/* -*- c++ -*- ---------------------------------------------------------- + LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator + https://www.lammps.org/, Sandia National Laboratories + LAMMPS development team: developers@lammps.org + + 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 ANGLE_CLASS +// clang-format off +AngleStyle(spica/kk,AngleHarmonicKokkos); +AngleStyle(spica/kk/device,AngleHarmonicKokkos); +AngleStyle(spica/kk/host,AngleHarmonicKokkos); +// clang-format on +#else + +// clang-format off +#ifndef LMP_ANGLE_SPICA_KOKKOS_H +#define LMP_ANGLE_SPICA_KOKKOS_H + +#include "angle_spica.h" +#include "kokkos_type.h" + +namespace LAMMPS_NS { + +template +struct TagAngleSPICACompute{}; + +template +class AngleSPICAKokkos : public AngleSPICA { + + public: + typedef DeviceType device_type; + typedef EV_FLOAT value_type; + + AngleSPICAKokkos(class LAMMPS *); + ~AngleSPICAKokkos() override; + void compute(int, int) override; + void coeff(int, char **) override; + void read_restart(FILE *) override; + + template + KOKKOS_INLINE_FUNCTION + void operator()(TagAngleSPICACompute, const int&, EV_FLOAT&) const; + + template + KOKKOS_INLINE_FUNCTION + void operator()(TagAngleSPICACompute, const int&) const; + + //template + KOKKOS_INLINE_FUNCTION + void ev_tally(EV_FLOAT &ev, const int i, const int j, const int k, + F_FLOAT &eangle, F_FLOAT *f1, F_FLOAT *f3, + const F_FLOAT &delx1, const F_FLOAT &dely1, const F_FLOAT &delz1, + const F_FLOAT &delx2, const F_FLOAT &dely2, const F_FLOAT &delz2) const; + + protected: + + class NeighborKokkos *neighborKK; + + typename ArrayTypes::t_x_array_randomread x; + typename ArrayTypes::t_f_array f; + typename ArrayTypes::t_int_2d anglelist; + + typename ArrayTypes::tdual_efloat_1d k_eatom; + typename ArrayTypes::tdual_virial_array k_vatom; + typename ArrayTypes::t_efloat_1d d_eatom; + typename ArrayTypes::t_virial_array d_vatom; + + int nlocal,newton_bond; + int eflag,vflag; + + typename ArrayTypes::tdual_ffloat_1d k_k; + typename ArrayTypes::tdual_ffloat_1d k_theta0; + + typename ArrayTypes::t_ffloat_1d d_k; + typename ArrayTypes::t_ffloat_1d d_theta0; + + void allocate(); +}; + +} + +#endif +#endif + From cd04de58dc93779ac0fca64c003286d59e9c2945 Mon Sep 17 00:00:00 2001 From: alphataubio Date: Mon, 3 Jun 2024 19:07:58 -0400 Subject: [PATCH 03/53] pair_lj_spica_coul_long fixes, now passes unit test --- src/KOKKOS/pair_lj_spica_coul_long_kokkos.cpp | 38 ++++++----- src/KOKKOS/pair_lj_spica_coul_long_kokkos.h | 66 ++++++++++++------- 2 files changed, 62 insertions(+), 42 deletions(-) diff --git a/src/KOKKOS/pair_lj_spica_coul_long_kokkos.cpp b/src/KOKKOS/pair_lj_spica_coul_long_kokkos.cpp index e0d6542418..37cbe7d17f 100644 --- a/src/KOKKOS/pair_lj_spica_coul_long_kokkos.cpp +++ b/src/KOKKOS/pair_lj_spica_coul_long_kokkos.cpp @@ -16,7 +16,7 @@ #include "atom_kokkos.h" #include "atom_masks.h" -//#include "comm.h" +#include "comm.h" #include "error.h" #include "ewald_const.h" #include "force.h" @@ -35,8 +35,6 @@ using namespace LAMMPS_NS; using namespace LJSPICAParms; - -// FIXME: using namespace EwaldConst; /* ---------------------------------------------------------------------- */ @@ -299,11 +297,8 @@ compute_fcoul(const F_FLOAT& rsq, const int& /*i*/, const int&j, } } } - */ - - if (Specialisation::DoTable && rsq > tabinnersq) { union_int_float_t rsq_lookup; rsq_lookup.f = rsq; @@ -330,6 +325,8 @@ compute_fcoul(const F_FLOAT& rsq, const int& /*i*/, const int&j, return forcecoul*rinv*rinv; } + + } @@ -381,16 +378,16 @@ void PairLJSPICACoulLongKokkos::allocate() PairLJSPICACoulLong::allocate(); int n = atom->ntypes; - //memory->destroy(cutsq); - //memory->destroy(cut_lj); - //memory->destroy(cut_ljsq); + + memory->destroy(cutsq); memoryKK->create_kokkos(k_cutsq,cutsq,n+1,n+1,"pair:cutsq"); - memoryKK->create_kokkos(k_cut_lj,cut_lj,n+1,n+1,"pair:cut_lj"); - memoryKK->create_kokkos(k_cut_ljsq,cut_ljsq,n+1,n+1,"pair:cut_ljsq"); d_cutsq = k_cutsq.template view(); - d_cut_lj = k_cut_lj.template view(); - d_cut_ljsq = k_cut_ljsq.template view(); - k_params = Kokkos::DualView("PairLJSPICACoulLong::params",n+1,n+1); + + d_cut_lj = typename AT::t_ffloat_2d("pair:cut_lj",n+1,n+1); + d_cut_ljsq = typename AT::t_ffloat_2d("pair:cut_ljsq",n+1,n+1); + d_cut_coulsq = typename AT::t_ffloat_2d("pair:cut_coulsq",n+1,n+1); + + k_params = Kokkos::DualView("PairLJSPICACoulLong::params",n+1,n+1); params = k_params.template view(); } @@ -411,7 +408,7 @@ void PairLJSPICACoulLongKokkos::settings(int narg, char **arg) init tables ------------------------------------------------------------------------- */ -/* + template void PairLJSPICACoulLongKokkos::init_tables(double cut_coul, double *cut_respa) { @@ -514,7 +511,7 @@ void PairLJSPICACoulLongKokkos::init_tables(double cut_coul, double d_detable = d_table; } } -*/ + /* ---------------------------------------------------------------------- @@ -526,6 +523,9 @@ void PairLJSPICACoulLongKokkos::init_style() { PairLJSPICACoulLong::init_style(); + //Kokkos::deep_copy(d_cut_ljsq,cut_ljsq); + //Kokkos::deep_copy(d_cut_coulsq,cut_coulsq); + // error if rRESPA with inner levels if (update->whichflag == 1 && utils::strmatch(update->integrate_style,"^respa")) { @@ -561,15 +561,17 @@ double PairLJSPICACoulLongKokkos::init_one(int i, int j) k_params.h_view(i,j).lj4 = lj4[i][j]; k_params.h_view(i,j).offset = offset[i][j]; k_params.h_view(i,j).cutsq = cutone*cutone; + k_params.h_view(i,j).cut_lj = cut_lj[i][j]; k_params.h_view(i,j).cut_ljsq = cut_ljsq[i][j]; - k_params.h_view(i,j).cut_coulsq = cut_coulsq[i][j]; + k_params.h_view(i,j).cut_coulsq = cut_coulsq; k_params.h_view(i,j).lj_type = lj_type[i][j]; k_params.h_view(j,i) = k_params.h_view(i,j); if (i k_params; - typename Kokkos::DualView::t_dev_const_um params; - params_lj m_params[MAX_TYPES_STACKPARAMS+1][MAX_TYPES_STACKPARAMS+1]; // hardwired to space for 12 atom types + Kokkos::DualView k_params; + typename Kokkos::DualView::t_dev_const_um params; + params_lj_coul m_params[MAX_TYPES_STACKPARAMS+1][MAX_TYPES_STACKPARAMS+1]; // hardwired to space for 12 atom types F_FLOAT m_cutsq[MAX_TYPES_STACKPARAMS+1][MAX_TYPES_STACKPARAMS+1]; F_FLOAT m_cut_lj[MAX_TYPES_STACKPARAMS+1][MAX_TYPES_STACKPARAMS+1]; F_FLOAT m_cut_ljsq[MAX_TYPES_STACKPARAMS+1][MAX_TYPES_STACKPARAMS+1]; + F_FLOAT m_cut_coulsq[MAX_TYPES_STACKPARAMS+1][MAX_TYPES_STACKPARAMS+1]; typename AT::t_x_array_randomread x; typename AT::t_x_array c_x; typename AT::t_f_array f; @@ -100,12 +101,9 @@ class PairLJSPICACoulLongKokkos : public PairLJSPICACoulLong { typename AT::t_virial_array d_vatom; int newton_pair; - double special_lj[4]; - double special_coul[4]; - double qqrd2e; typename AT::tdual_ffloat_2d k_cutsq, k_cut_lj, k_cut_ljsq; - typename AT::t_ffloat_2d d_cutsq, d_cut_lj, d_cut_ljsq; + typename AT::t_ffloat_2d d_cutsq, d_cut_lj, d_cut_ljsq, d_cut_coulsq; typename AT::t_ffloat_1d_randomread d_rtable, d_drtable, d_ftable, d_dftable, @@ -114,20 +112,40 @@ class PairLJSPICACoulLongKokkos : public PairLJSPICACoulLong { int neighflag; int nlocal,nall,eflag,vflag; + double special_lj[4]; + double special_coul[4]; + double qqrd2e; + void allocate() override; - friend struct PairComputeFunctor; - friend struct PairComputeFunctor; - friend struct PairComputeFunctor; - friend struct PairComputeFunctor; - friend struct PairComputeFunctor; - friend struct PairComputeFunctor; - friend struct PairComputeFunctor; - friend struct PairComputeFunctor; - friend EV_FLOAT pair_compute_neighlist(PairLJSPICACoulLongKokkos*,NeighListKokkos*); - friend EV_FLOAT pair_compute_neighlist(PairLJSPICACoulLongKokkos*,NeighListKokkos*); - friend EV_FLOAT pair_compute_neighlist(PairLJSPICACoulLongKokkos*,NeighListKokkos*); - friend EV_FLOAT pair_compute_neighlist(PairLJSPICACoulLongKokkos*,NeighListKokkos*); - friend EV_FLOAT pair_compute(PairLJSPICACoulLongKokkos*,NeighListKokkos*); + friend struct PairComputeFunctor>; + friend struct PairComputeFunctor>; + friend struct PairComputeFunctor>; + friend struct PairComputeFunctor>; + friend struct PairComputeFunctor>; + friend struct PairComputeFunctor>; + friend struct PairComputeFunctor>; + friend struct PairComputeFunctor>; + friend EV_FLOAT pair_compute_neighlist>(PairLJSPICACoulLongKokkos*,NeighListKokkos*); + friend EV_FLOAT pair_compute_neighlist>(PairLJSPICACoulLongKokkos*,NeighListKokkos*); + friend EV_FLOAT pair_compute_neighlist>(PairLJSPICACoulLongKokkos*,NeighListKokkos*); + friend EV_FLOAT pair_compute_neighlist>(PairLJSPICACoulLongKokkos*,NeighListKokkos*); + friend EV_FLOAT pair_compute>(PairLJSPICACoulLongKokkos*,NeighListKokkos*); + + friend struct PairComputeFunctor>; + friend struct PairComputeFunctor>; + friend struct PairComputeFunctor>; + friend struct PairComputeFunctor>; + friend struct PairComputeFunctor>; + friend struct PairComputeFunctor>; + friend struct PairComputeFunctor>; + friend struct PairComputeFunctor>; + friend EV_FLOAT pair_compute_neighlist>(PairLJSPICACoulLongKokkos*,NeighListKokkos*); + friend EV_FLOAT pair_compute_neighlist>(PairLJSPICACoulLongKokkos*,NeighListKokkos*); + friend EV_FLOAT pair_compute_neighlist>(PairLJSPICACoulLongKokkos*,NeighListKokkos*); + friend EV_FLOAT pair_compute_neighlist>(PairLJSPICACoulLongKokkos*,NeighListKokkos*); + friend EV_FLOAT pair_compute>(PairLJSPICACoulLongKokkos*,NeighListKokkos*); + + friend void pair_virial_fdotr_compute(PairLJSPICACoulLongKokkos*); }; From e42c2b7bb51daf449b5e741ab775d72a49f4ced8 Mon Sep 17 00:00:00 2001 From: alphataubio Date: Mon, 3 Jun 2024 19:21:15 -0400 Subject: [PATCH 04/53] more fixes --- src/CG-SPICA/pair_lj_spica_coul_long.cpp | 5 ++++- src/CG-SPICA/pair_lj_spica_coul_long.h | 2 +- 2 files changed, 5 insertions(+), 2 deletions(-) diff --git a/src/CG-SPICA/pair_lj_spica_coul_long.cpp b/src/CG-SPICA/pair_lj_spica_coul_long.cpp index 9e0d4dc276..ed6cb17e7c 100644 --- a/src/CG-SPICA/pair_lj_spica_coul_long.cpp +++ b/src/CG-SPICA/pair_lj_spica_coul_long.cpp @@ -55,6 +55,8 @@ PairLJSPICACoulLong::PairLJSPICACoulLong(LAMMPS *lmp) : PairLJSPICACoulLong::~PairLJSPICACoulLong() { + if (copymode) return; + if (allocated) { memory->destroy(setflag); memory->destroy(lj_type); @@ -385,7 +387,8 @@ double PairLJSPICACoulLong::init_one(int i, int j) const int ljt = lj_type[i][j]; - if (ljt == LJ_NOT_SET) error->all(FLERR, "unrecognized LJ parameter flag"); + if (ljt == LJ_NOT_SET) + error->all(FLERR,"unrecognized LJ parameter flag"); double cut = MAX(cut_lj[i][j], cut_coul); cut_ljsq[i][j] = cut_lj[i][j] * cut_lj[i][j]; diff --git a/src/CG-SPICA/pair_lj_spica_coul_long.h b/src/CG-SPICA/pair_lj_spica_coul_long.h index e6ef5ea539..48b2aaa37f 100644 --- a/src/CG-SPICA/pair_lj_spica_coul_long.h +++ b/src/CG-SPICA/pair_lj_spica_coul_long.h @@ -64,7 +64,7 @@ class PairLJSPICACoulLong : public Pair { double cut_lj_global; double g_ewald; - void allocate(); + virtual void allocate(); private: template void eval(); From 657befa9599e6fb521205d268d154cfb1e8f6923 Mon Sep 17 00:00:00 2001 From: alphataubio Date: Tue, 4 Jun 2024 20:24:33 -0400 Subject: [PATCH 05/53] second version angle_spica_kokkos and added kokkos_omp test to test_angle_style --- src/KOKKOS/angle_spica_kokkos.cpp | 107 ++++++++++++++---- src/KOKKOS/angle_spica_kokkos.h | 6 +- unittest/force-styles/test_angle_style.cpp | 120 +++++++++++++++++++++ 3 files changed, 209 insertions(+), 24 deletions(-) diff --git a/src/KOKKOS/angle_spica_kokkos.cpp b/src/KOKKOS/angle_spica_kokkos.cpp index d7be418326..28e909eb82 100644 --- a/src/KOKKOS/angle_spica_kokkos.cpp +++ b/src/KOKKOS/angle_spica_kokkos.cpp @@ -13,10 +13,10 @@ ------------------------------------------------------------------------- */ /* ---------------------------------------------------------------------- - Contributing author: Stan Moore (SNL) + Contributing author: Mitch Murphy (alphataubio@gmail.com) ------------------------------------------------------------------------- */ -#include "angle_harmonic_kokkos.h" +#include "angle_spica_kokkos.h" #include "atom_kokkos.h" #include "atom_masks.h" @@ -36,7 +36,7 @@ static constexpr double SMALL = 0.001; /* ---------------------------------------------------------------------- */ template -AngleHarmonicKokkos::AngleHarmonicKokkos(LAMMPS *lmp) : AngleHarmonic(lmp) +AngleSPICAKokkos::AngleSPICAKokkos(LAMMPS *lmp) : AngleHarmonic(lmp) { atomKK = (AtomKokkos *) atom; neighborKK = (NeighborKokkos *) neighbor; @@ -50,7 +50,7 @@ AngleHarmonicKokkos::AngleHarmonicKokkos(LAMMPS *lmp) : AngleHarmoni /* ---------------------------------------------------------------------- */ template -AngleHarmonicKokkos::~AngleHarmonicKokkos() +AngleSPICAKokkos::~AngleSPICAKokkos() { if (!copymode) { memoryKK->destroy_kokkos(k_eatom,eatom); @@ -61,7 +61,7 @@ AngleHarmonicKokkos::~AngleHarmonicKokkos() /* ---------------------------------------------------------------------- */ template -void AngleHarmonicKokkos::compute(int eflag_in, int vflag_in) +void AngleSPICAKokkos::compute(int eflag_in, int vflag_in) { eflag = eflag_in; vflag = vflag_in; @@ -141,7 +141,7 @@ void AngleHarmonicKokkos::compute(int eflag_in, int vflag_in) template template KOKKOS_INLINE_FUNCTION -void AngleHarmonicKokkos::operator()(TagAngleHarmonicCompute, const int &n, EV_FLOAT& ev) const { +void AngleSPICAKokkos::operator()(TagAngleHarmonicCompute, const int &n, EV_FLOAT& ev) const { // The f array is atomic Kokkos::View::value,Kokkos::MemoryTraits > a_f = f; @@ -180,6 +180,67 @@ void AngleHarmonicKokkos::operator()(TagAngleHarmonicComputetype[i1]; + const int type3 = atom->type[i3]; + + f13=0.0; + e13=0.0; + + if (rsq3 < rminsq[type1][type3]) { + const int ljt = lj_type[type1][type3]; + const double r2inv = 1.0/rsq3; + + if (ljt == LJ12_4) { + const double r4inv=r2inv*r2inv; + + f13 = r4inv*(lj1[type1][type3]*r4inv*r4inv - lj2[type1][type3]); + if (eflag) e13 = r4inv*(lj3[type1][type3]*r4inv*r4inv - lj4[type1][type3]); + + } else if (ljt == LJ9_6) { + const double r3inv = r2inv*sqrt(r2inv); + const double r6inv = r3inv*r3inv; + + f13 = r6inv*(lj1[type1][type3]*r3inv - lj2[type1][type3]); + if (eflag) e13 = r6inv*(lj3[type1][type3]*r3inv - lj4[type1][type3]); + + } else if (ljt == LJ12_6) { + const double r6inv = r2inv*r2inv*r2inv; + + f13 = r6inv*(lj1[type1][type3]*r6inv - lj2[type1][type3]); + if (eflag) e13 = r6inv*(lj3[type1][type3]*r6inv - lj4[type1][type3]); + + } else if (ljt == LJ12_5) { + const double r5inv = r2inv*r2inv*sqrt(r2inv); + const double r7inv = r5inv*r2inv; + + f13 = r5inv*(lj1[type1][type3]*r7inv - lj2[type1][type3]); + if (eflag) e13 = r5inv*(lj3[type1][type3]*r7inv - lj4[type1][type3]); + } + + // make sure energy is 0.0 at the cutoff. + if (eflag) e13 -= emin[type1][type3]; + + f13 *= r2inv; + } + } + // force & energy @@ -205,9 +266,9 @@ void AngleHarmonicKokkos::operator()(TagAngleHarmonicCompute::operator()(TagAngleHarmonicCompute template KOKKOS_INLINE_FUNCTION -void AngleHarmonicKokkos::operator()(TagAngleHarmonicCompute, const int &n) const { +void AngleSPICAKokkos::operator()(TagAngleHarmonicCompute, const int &n) const { EV_FLOAT ev; this->template operator()(TagAngleHarmonicCompute(), n, ev); } @@ -237,7 +302,7 @@ void AngleHarmonicKokkos::operator()(TagAngleHarmonicCompute -void AngleHarmonicKokkos::allocate() +void AngleSPICAKokkos::allocate() { AngleHarmonic::allocate(); @@ -254,7 +319,7 @@ void AngleHarmonicKokkos::allocate() ------------------------------------------------------------------------- */ template -void AngleHarmonicKokkos::coeff(int narg, char **arg) +void AngleSPICAKokkos::coeff(int narg, char **arg) { AngleHarmonic::coeff(narg, arg); @@ -273,7 +338,7 @@ void AngleHarmonicKokkos::coeff(int narg, char **arg) ------------------------------------------------------------------------- */ template -void AngleHarmonicKokkos::read_restart(FILE *fp) +void AngleSPICAKokkos::read_restart(FILE *fp) { AngleHarmonic::read_restart(fp); @@ -295,7 +360,7 @@ void AngleHarmonicKokkos::read_restart(FILE *fp) template //template KOKKOS_INLINE_FUNCTION -void AngleHarmonicKokkos::ev_tally(EV_FLOAT &ev, const int i, const int j, const int k, +void AngleSPICAKokkos::ev_tally(EV_FLOAT &ev, const int i, const int j, const int k, F_FLOAT &eangle, F_FLOAT *f1, F_FLOAT *f3, const F_FLOAT &delx1, const F_FLOAT &dely1, const F_FLOAT &delz1, const F_FLOAT &delx2, const F_FLOAT &dely2, const F_FLOAT &delz2) const @@ -405,9 +470,9 @@ void AngleHarmonicKokkos::ev_tally(EV_FLOAT &ev, const int i, const /* ---------------------------------------------------------------------- */ namespace LAMMPS_NS { -template class AngleHarmonicKokkos; +template class AngleSPICAKokkos; #ifdef LMP_KOKKOS_GPU -template class AngleHarmonicKokkos; +template class AngleSPICAKokkos; #endif } diff --git a/src/KOKKOS/angle_spica_kokkos.h b/src/KOKKOS/angle_spica_kokkos.h index c12bba78e0..925777b014 100644 --- a/src/KOKKOS/angle_spica_kokkos.h +++ b/src/KOKKOS/angle_spica_kokkos.h @@ -13,9 +13,9 @@ #ifdef ANGLE_CLASS // clang-format off -AngleStyle(spica/kk,AngleHarmonicKokkos); -AngleStyle(spica/kk/device,AngleHarmonicKokkos); -AngleStyle(spica/kk/host,AngleHarmonicKokkos); +AngleStyle(spica/kk,AngleSPICAKokkos); +AngleStyle(spica/kk/device,AngleSPICAKokkos); +AngleStyle(spica/kk/host,AngleSPICAKokkos); // clang-format on #else diff --git a/unittest/force-styles/test_angle_style.cpp b/unittest/force-styles/test_angle_style.cpp index 010fabd6e2..ec4e6541c2 100644 --- a/unittest/force-styles/test_angle_style.cpp +++ b/unittest/force-styles/test_angle_style.cpp @@ -529,6 +529,126 @@ TEST(AngleStyle, omp) if (!verbose) ::testing::internal::GetCapturedStdout(); }; +TEST(AngleStyle, kokkos_omp) +{ + if (!LAMMPS::is_installed_pkg("KOKKOS")) GTEST_SKIP(); + if (test_config.skip_tests.count(test_info_->name())) GTEST_SKIP(); + if (!Info::has_accelerator_feature("KOKKOS", "api", "openmp")) GTEST_SKIP(); + + LAMMPS::argv args = {"AngleStyle", "-log", "none", "-echo", "screen", "-nocite", + "-k", "on", "t", "4", "-sf", "kk"}; + + ::testing::internal::CaptureStdout(); + LAMMPS *lmp = init_lammps(args, test_config, true); + + std::string output = ::testing::internal::GetCapturedStdout(); + if (verbose) std::cout << output; + + if (!lmp) { + std::cerr << "One or more prerequisite styles with /kk suffix\n" + "are not available in this LAMMPS configuration:\n"; + for (auto &prerequisite : test_config.prerequisites) { + std::cerr << prerequisite.first << "_style " << prerequisite.second << "\n"; + } + GTEST_SKIP(); + } + + EXPECT_THAT(output, StartsWith("LAMMPS (")); + EXPECT_THAT(output, HasSubstr("Loop time")); + + // abort if running in parallel and not all atoms are local + const int nlocal = lmp->atom->nlocal; + ASSERT_EQ(lmp->atom->natoms, nlocal); + + // relax error a bit for KOKKOS package + double epsilon = 5.0 * test_config.epsilon; + + ErrorStats stats; + auto angle = lmp->force->angle; + + EXPECT_FORCES("init_forces (newton on)", lmp->atom, test_config.init_forces, epsilon); + EXPECT_STRESS("init_stress (newton on)", angle->virial, test_config.init_stress, epsilon); + + stats.reset(); + EXPECT_FP_LE_WITH_EPS(angle->energy, test_config.init_energy, epsilon); + if (print_stats) std::cerr << "init_energy stats, newton on: " << stats << std::endl; + + if (!verbose) ::testing::internal::CaptureStdout(); + run_lammps(lmp); + if (!verbose) ::testing::internal::GetCapturedStdout(); + + EXPECT_FORCES("run_forces (newton on)", lmp->atom, test_config.run_forces, 10 * epsilon); + EXPECT_STRESS("run_stress (newton on)", angle->virial, test_config.run_stress, epsilon); + + stats.reset(); + int id = lmp->modify->find_compute("sum"); + double energy = lmp->modify->compute[id]->compute_scalar(); + EXPECT_FP_LE_WITH_EPS(angle->energy, test_config.run_energy, epsilon); + EXPECT_FP_LE_WITH_EPS(angle->energy, energy, epsilon); + if (print_stats) std::cerr << "run_energy stats, newton on: " << stats << std::endl; + + if (!verbose) ::testing::internal::CaptureStdout(); + cleanup_lammps(lmp, test_config); + lmp = init_lammps(args, test_config, false); + if (!verbose) ::testing::internal::GetCapturedStdout(); + + // skip over these tests if newton bond is forced to be on + if (lmp->force->newton_bond == 0) { + angle = lmp->force->angle; + + EXPECT_FORCES("init_forces (newton off)", lmp->atom, test_config.init_forces, epsilon); + EXPECT_STRESS("init_stress (newton off)", angle->virial, test_config.init_stress, + 2 * epsilon); + + stats.reset(); + EXPECT_FP_LE_WITH_EPS(angle->energy, test_config.init_energy, epsilon); + if (print_stats) std::cerr << "init_energy stats, newton off:" << stats << std::endl; + + if (!verbose) ::testing::internal::CaptureStdout(); + run_lammps(lmp); + if (!verbose) ::testing::internal::GetCapturedStdout(); + + EXPECT_FORCES("run_forces (newton off)", lmp->atom, test_config.run_forces, 10 * epsilon); + EXPECT_STRESS("run_stress (newton off)", angle->virial, test_config.run_stress, epsilon); + + stats.reset(); + id = lmp->modify->find_compute("sum"); + energy = lmp->modify->compute[id]->compute_scalar(); + EXPECT_FP_LE_WITH_EPS(angle->energy, test_config.run_energy, epsilon); + EXPECT_FP_LE_WITH_EPS(angle->energy, energy, epsilon); + if (print_stats) std::cerr << "run_energy stats, newton off:" << stats << std::endl; + } + + if (!verbose) ::testing::internal::CaptureStdout(); + restart_lammps(lmp, test_config); + if (!verbose) ::testing::internal::GetCapturedStdout(); + + angle = lmp->force->angle; + EXPECT_FORCES("restart_forces", lmp->atom, test_config.init_forces, epsilon); + EXPECT_STRESS("restart_stress", angle->virial, test_config.init_stress, epsilon); + + stats.reset(); + EXPECT_FP_LE_WITH_EPS(angle->energy, test_config.init_energy, epsilon); + if (print_stats) std::cerr << "restart_energy stats:" << stats << std::endl; + + if (!verbose) ::testing::internal::CaptureStdout(); + data_lammps(lmp, test_config); + if (!verbose) ::testing::internal::GetCapturedStdout(); + + angle = lmp->force->angle; + EXPECT_FORCES("data_forces", lmp->atom, test_config.init_forces, epsilon); + EXPECT_STRESS("data_stress", angle->virial, test_config.init_stress, epsilon); + + stats.reset(); + EXPECT_FP_LE_WITH_EPS(angle->energy, test_config.init_energy, epsilon); + if (print_stats) std::cerr << "data_energy stats:" << stats << std::endl; + + if (!verbose) ::testing::internal::CaptureStdout(); + cleanup_lammps(lmp, test_config); + if (!verbose) ::testing::internal::GetCapturedStdout(); +}; + + TEST(AngleStyle, numdiff) { if (!LAMMPS::is_installed_pkg("EXTRA-FIX")) GTEST_SKIP(); From 6bbd3be1a90eeca969a905a85630d9dc02ccffa2 Mon Sep 17 00:00:00 2001 From: alphataubio Date: Tue, 4 Jun 2024 20:45:47 -0400 Subject: [PATCH 06/53] fixes --- src/KOKKOS/angle_spica_kokkos.cpp | 26 +++++++++++++------------- 1 file changed, 13 insertions(+), 13 deletions(-) diff --git a/src/KOKKOS/angle_spica_kokkos.cpp b/src/KOKKOS/angle_spica_kokkos.cpp index 28e909eb82..fbe5f75385 100644 --- a/src/KOKKOS/angle_spica_kokkos.cpp +++ b/src/KOKKOS/angle_spica_kokkos.cpp @@ -36,7 +36,7 @@ static constexpr double SMALL = 0.001; /* ---------------------------------------------------------------------- */ template -AngleSPICAKokkos::AngleSPICAKokkos(LAMMPS *lmp) : AngleHarmonic(lmp) +AngleSPICAKokkos::AngleSPICAKokkos(LAMMPS *lmp) : AngleSPICA(lmp) { atomKK = (AtomKokkos *) atom; neighborKK = (NeighborKokkos *) neighbor; @@ -103,15 +103,15 @@ void AngleSPICAKokkos::compute(int eflag_in, int vflag_in) if (evflag) { if (newton_bond) { - Kokkos::parallel_reduce(Kokkos::RangePolicy >(0,nanglelist),*this,ev); + Kokkos::parallel_reduce(Kokkos::RangePolicy >(0,nanglelist),*this,ev); } else { - Kokkos::parallel_reduce(Kokkos::RangePolicy >(0,nanglelist),*this,ev); + Kokkos::parallel_reduce(Kokkos::RangePolicy >(0,nanglelist),*this,ev); } } else { if (newton_bond) { - Kokkos::parallel_for(Kokkos::RangePolicy >(0,nanglelist),*this); + Kokkos::parallel_for(Kokkos::RangePolicy >(0,nanglelist),*this); } else { - Kokkos::parallel_for(Kokkos::RangePolicy >(0,nanglelist),*this); + Kokkos::parallel_for(Kokkos::RangePolicy >(0,nanglelist),*this); } } @@ -141,7 +141,7 @@ void AngleSPICAKokkos::compute(int eflag_in, int vflag_in) template template KOKKOS_INLINE_FUNCTION -void AngleSPICAKokkos::operator()(TagAngleHarmonicCompute, const int &n, EV_FLOAT& ev) const { +void AngleSPICAKokkos::operator()(TagAngleSPICACompute, const int &n, EV_FLOAT& ev) const { // The f array is atomic Kokkos::View::value,Kokkos::MemoryTraits > a_f = f; @@ -294,9 +294,9 @@ void AngleSPICAKokkos::operator()(TagAngleHarmonicCompute template KOKKOS_INLINE_FUNCTION -void AngleSPICAKokkos::operator()(TagAngleHarmonicCompute, const int &n) const { +void AngleSPICAKokkos::operator()(TagAngleSPICACompute, const int &n) const { EV_FLOAT ev; - this->template operator()(TagAngleHarmonicCompute(), n, ev); + this->template operator()(TagAngleSPICACompute(), n, ev); } /* ---------------------------------------------------------------------- */ @@ -304,11 +304,11 @@ void AngleSPICAKokkos::operator()(TagAngleHarmonicCompute void AngleSPICAKokkos::allocate() { - AngleHarmonic::allocate(); + AngleSPICA::allocate(); int n = atom->nangletypes; - k_k = typename ArrayTypes::tdual_ffloat_1d("AngleHarmonic::k",n+1); - k_theta0 = typename ArrayTypes::tdual_ffloat_1d("AngleHarmonic::theta0",n+1); + k_k = typename ArrayTypes::tdual_ffloat_1d("AngleSPICA::k",n+1); + k_theta0 = typename ArrayTypes::tdual_ffloat_1d("AngleSPICA::theta0",n+1); d_k = k_k.template view(); d_theta0 = k_theta0.template view(); @@ -321,7 +321,7 @@ void AngleSPICAKokkos::allocate() template void AngleSPICAKokkos::coeff(int narg, char **arg) { - AngleHarmonic::coeff(narg, arg); + AngleSPICA::coeff(narg, arg); int n = atom->nangletypes; for (int i = 1; i <= n; i++) { @@ -340,7 +340,7 @@ void AngleSPICAKokkos::coeff(int narg, char **arg) template void AngleSPICAKokkos::read_restart(FILE *fp) { - AngleHarmonic::read_restart(fp); + AngleSPICA::read_restart(fp); int n = atom->nangletypes; for (int i = 1; i <= n; i++) { From e2a819e399fa655fee693a9d652553bef35b87f3 Mon Sep 17 00:00:00 2001 From: alphataubio Date: Tue, 4 Jun 2024 20:53:41 -0400 Subject: [PATCH 07/53] fixes --- src/KOKKOS/angle_spica_kokkos.cpp | 10 +++++----- 1 file changed, 5 insertions(+), 5 deletions(-) diff --git a/src/KOKKOS/angle_spica_kokkos.cpp b/src/KOKKOS/angle_spica_kokkos.cpp index fbe5f75385..9116dafe1d 100644 --- a/src/KOKKOS/angle_spica_kokkos.cpp +++ b/src/KOKKOS/angle_spica_kokkos.cpp @@ -192,9 +192,9 @@ void AngleSPICAKokkos::operator()(TagAngleSPICAComputetype[i1]; @@ -286,8 +286,8 @@ void AngleSPICAKokkos::operator()(TagAngleSPICACompute Date: Tue, 4 Jun 2024 20:58:42 -0400 Subject: [PATCH 08/53] fixes --- src/KOKKOS/angle_spica_kokkos.cpp | 3 +++ 1 file changed, 3 insertions(+) diff --git a/src/KOKKOS/angle_spica_kokkos.cpp b/src/KOKKOS/angle_spica_kokkos.cpp index 9116dafe1d..67c1c7b628 100644 --- a/src/KOKKOS/angle_spica_kokkos.cpp +++ b/src/KOKKOS/angle_spica_kokkos.cpp @@ -26,10 +26,13 @@ #include "memory_kokkos.h" #include "neighbor_kokkos.h" +#include "lj_spica_common.h" + #include using namespace LAMMPS_NS; using namespace MathConst; +using namespace LJSPICAParms; static constexpr double SMALL = 0.001; From 42a3c754ec90182c25961bdd1431b7ccfd568cfe Mon Sep 17 00:00:00 2001 From: alphataubio Date: Tue, 4 Jun 2024 21:26:58 -0400 Subject: [PATCH 09/53] fixes --- unittest/force-styles/test_angle_style.cpp | 2 ++ 1 file changed, 2 insertions(+) diff --git a/unittest/force-styles/test_angle_style.cpp b/unittest/force-styles/test_angle_style.cpp index ec4e6541c2..422253defe 100644 --- a/unittest/force-styles/test_angle_style.cpp +++ b/unittest/force-styles/test_angle_style.cpp @@ -138,8 +138,10 @@ LAMMPS *init_lammps(LAMMPS::argv &args, const TestConfig &cfg, const bool newton } command("run 0 post no"); + command("variable write_data_pair index ii"); command("write_restart " + cfg.basename + ".restart"); command("write_data " + cfg.basename + ".data"); + command("write_data " + cfg.basename + ".data pair ${write_data_pair}"); command("write_coeff " + cfg.basename + "-coeffs.in"); return lmp; From 261f0e0bb4ebc0d6ed68df813a627181df0eab43 Mon Sep 17 00:00:00 2001 From: alphataubio Date: Tue, 4 Jun 2024 21:29:44 -0400 Subject: [PATCH 10/53] Update test_angle_style.cpp --- unittest/force-styles/test_angle_style.cpp | 1 - 1 file changed, 1 deletion(-) diff --git a/unittest/force-styles/test_angle_style.cpp b/unittest/force-styles/test_angle_style.cpp index 422253defe..dbf175c801 100644 --- a/unittest/force-styles/test_angle_style.cpp +++ b/unittest/force-styles/test_angle_style.cpp @@ -140,7 +140,6 @@ LAMMPS *init_lammps(LAMMPS::argv &args, const TestConfig &cfg, const bool newton command("run 0 post no"); command("variable write_data_pair index ii"); command("write_restart " + cfg.basename + ".restart"); - command("write_data " + cfg.basename + ".data"); command("write_data " + cfg.basename + ".data pair ${write_data_pair}"); command("write_coeff " + cfg.basename + "-coeffs.in"); From a093ddf3fdde4a117cbdf260966ce28765263253 Mon Sep 17 00:00:00 2001 From: alphataubio Date: Tue, 4 Jun 2024 22:20:27 -0400 Subject: [PATCH 11/53] fixes --- src/KOKKOS/angle_spica_kokkos.cpp | 8 +++++++- src/KOKKOS/angle_spica_kokkos.h | 6 ++++-- 2 files changed, 11 insertions(+), 3 deletions(-) diff --git a/src/KOKKOS/angle_spica_kokkos.cpp b/src/KOKKOS/angle_spica_kokkos.cpp index 67c1c7b628..5d2813545b 100644 --- a/src/KOKKOS/angle_spica_kokkos.cpp +++ b/src/KOKKOS/angle_spica_kokkos.cpp @@ -312,9 +312,11 @@ void AngleSPICAKokkos::allocate() int n = atom->nangletypes; k_k = typename ArrayTypes::tdual_ffloat_1d("AngleSPICA::k",n+1); k_theta0 = typename ArrayTypes::tdual_ffloat_1d("AngleSPICA::theta0",n+1); - + k_repscale = typename ArrayTypes::tdual_ffloat_1d("AngleSPICA::repscale",n+1); + d_k = k_k.template view(); d_theta0 = k_theta0.template view(); + d_repscale = k_repscale.template view(); } /* ---------------------------------------------------------------------- @@ -330,10 +332,12 @@ void AngleSPICAKokkos::coeff(int narg, char **arg) for (int i = 1; i <= n; i++) { k_k.h_view[i] = k[i]; k_theta0.h_view[i] = theta0[i]; + k_repscale.h_view[i] = repscale[i]; } k_k.template modify(); k_theta0.template modify(); + k_repscale.template modify(); } /* ---------------------------------------------------------------------- @@ -349,10 +353,12 @@ void AngleSPICAKokkos::read_restart(FILE *fp) for (int i = 1; i <= n; i++) { k_k.h_view[i] = k[i]; k_theta0.h_view[i] = theta0[i]; + k_repscale.h_view[i] = repscale[i]; } k_k.template modify(); k_theta0.template modify(); + k_repscale.template modify(); } /* ---------------------------------------------------------------------- diff --git a/src/KOKKOS/angle_spica_kokkos.h b/src/KOKKOS/angle_spica_kokkos.h index 925777b014..da1264551e 100644 --- a/src/KOKKOS/angle_spica_kokkos.h +++ b/src/KOKKOS/angle_spica_kokkos.h @@ -77,10 +77,12 @@ class AngleSPICAKokkos : public AngleSPICA { typename ArrayTypes::tdual_ffloat_1d k_k; typename ArrayTypes::tdual_ffloat_1d k_theta0; - + typename ArrayTypes::tdual_ffloat_1d k_repscale; + typename ArrayTypes::t_ffloat_1d d_k; typename ArrayTypes::t_ffloat_1d d_theta0; - + typename ArrayTypes::t_ffloat_1d d_repscale; + void allocate(); }; From e7581af0f531191eedd0658ee56344f877b5abd3 Mon Sep 17 00:00:00 2001 From: alphataubio Date: Tue, 4 Jun 2024 22:43:53 -0400 Subject: [PATCH 12/53] fixes --- src/KOKKOS/angle_spica_kokkos.cpp | 6 ++++++ src/KOKKOS/angle_spica_kokkos.h | 2 ++ 2 files changed, 8 insertions(+) diff --git a/src/KOKKOS/angle_spica_kokkos.cpp b/src/KOKKOS/angle_spica_kokkos.cpp index 5d2813545b..06a3b6de2e 100644 --- a/src/KOKKOS/angle_spica_kokkos.cpp +++ b/src/KOKKOS/angle_spica_kokkos.cpp @@ -313,10 +313,12 @@ void AngleSPICAKokkos::allocate() k_k = typename ArrayTypes::tdual_ffloat_1d("AngleSPICA::k",n+1); k_theta0 = typename ArrayTypes::tdual_ffloat_1d("AngleSPICA::theta0",n+1); k_repscale = typename ArrayTypes::tdual_ffloat_1d("AngleSPICA::repscale",n+1); + k_setflag = typename ArrayTypes::tdual_int_1d("AngleSPICA::setflag",n+1); d_k = k_k.template view(); d_theta0 = k_theta0.template view(); d_repscale = k_repscale.template view(); + d_setflag = k_setflag.template view(); } /* ---------------------------------------------------------------------- @@ -333,11 +335,13 @@ void AngleSPICAKokkos::coeff(int narg, char **arg) k_k.h_view[i] = k[i]; k_theta0.h_view[i] = theta0[i]; k_repscale.h_view[i] = repscale[i]; + k_setflag.h_view[i] = setflag[i]; } k_k.template modify(); k_theta0.template modify(); k_repscale.template modify(); + k_setflag.template modify(); } /* ---------------------------------------------------------------------- @@ -354,11 +358,13 @@ void AngleSPICAKokkos::read_restart(FILE *fp) k_k.h_view[i] = k[i]; k_theta0.h_view[i] = theta0[i]; k_repscale.h_view[i] = repscale[i]; + k_setflag.h_view[i] = setflag[i]; } k_k.template modify(); k_theta0.template modify(); k_repscale.template modify(); + k_setflag.template modify(); } /* ---------------------------------------------------------------------- diff --git a/src/KOKKOS/angle_spica_kokkos.h b/src/KOKKOS/angle_spica_kokkos.h index da1264551e..b3d6f7b9e2 100644 --- a/src/KOKKOS/angle_spica_kokkos.h +++ b/src/KOKKOS/angle_spica_kokkos.h @@ -78,10 +78,12 @@ class AngleSPICAKokkos : public AngleSPICA { typename ArrayTypes::tdual_ffloat_1d k_k; typename ArrayTypes::tdual_ffloat_1d k_theta0; typename ArrayTypes::tdual_ffloat_1d k_repscale; + typename ArrayTypes::tdual_int_1d k_setflag; typename ArrayTypes::t_ffloat_1d d_k; typename ArrayTypes::t_ffloat_1d d_theta0; typename ArrayTypes::t_ffloat_1d d_repscale; + typename ArrayTypes::t_int_1d d_setflag; void allocate(); }; From 860c190712f298f335108bd3878e719286dc7da6 Mon Sep 17 00:00:00 2001 From: alphataubio Date: Tue, 4 Jun 2024 22:56:09 -0400 Subject: [PATCH 13/53] fixes --- src/CG-SPICA/angle_spica.h | 2 +- src/KOKKOS/angle_spica_kokkos.h | 2 +- 2 files changed, 2 insertions(+), 2 deletions(-) diff --git a/src/CG-SPICA/angle_spica.h b/src/CG-SPICA/angle_spica.h index f0085fe2fd..539512c0e9 100644 --- a/src/CG-SPICA/angle_spica.h +++ b/src/CG-SPICA/angle_spica.h @@ -52,7 +52,7 @@ class AngleSPICA : public Angle { void ev_tally13(int, int, int, int, double, double, double, double, double); - void allocate(); + virtual void allocate(); }; } // namespace LAMMPS_NS diff --git a/src/KOKKOS/angle_spica_kokkos.h b/src/KOKKOS/angle_spica_kokkos.h index b3d6f7b9e2..d35a877122 100644 --- a/src/KOKKOS/angle_spica_kokkos.h +++ b/src/KOKKOS/angle_spica_kokkos.h @@ -85,7 +85,7 @@ class AngleSPICAKokkos : public AngleSPICA { typename ArrayTypes::t_ffloat_1d d_repscale; typename ArrayTypes::t_int_1d d_setflag; - void allocate(); + void allocate() override; }; } From 7990da4ee8f1e712f82499bfd63f92a09f25eccb Mon Sep 17 00:00:00 2001 From: alphataubio Date: Tue, 4 Jun 2024 23:00:17 -0400 Subject: [PATCH 14/53] Update angle_spica.cpp --- src/CG-SPICA/angle_spica.cpp | 2 +- 1 file changed, 1 insertion(+), 1 deletion(-) diff --git a/src/CG-SPICA/angle_spica.cpp b/src/CG-SPICA/angle_spica.cpp index 45b28d812a..bf86a6ec45 100644 --- a/src/CG-SPICA/angle_spica.cpp +++ b/src/CG-SPICA/angle_spica.cpp @@ -54,7 +54,7 @@ AngleSPICA::AngleSPICA(LAMMPS *lmp) : AngleSPICA::~AngleSPICA() { - if (allocated) { + if (allocated && !copymode) { memory->destroy(setflag); memory->destroy(k); memory->destroy(theta0); From 43d94985fa8eac88089f3ab1cf735e5cb748aef4 Mon Sep 17 00:00:00 2001 From: alphataubio Date: Wed, 5 Jun 2024 19:13:16 -0400 Subject: [PATCH 15/53] angle-spica.yaml using in.spica and data.spica in.spica and data.spica based on in.fourmol and data.fourmol with pair style lj_spica instead of pair style zero --- unittest/force-styles/test_angle_style.cpp | 3 + unittest/force-styles/tests/angle-spica.yaml | 87 +++++++ unittest/force-styles/tests/data.spica | 233 +++++++++++++++++++ unittest/force-styles/tests/in.spica | 32 +++ 4 files changed, 355 insertions(+) create mode 100644 unittest/force-styles/tests/angle-spica.yaml create mode 100644 unittest/force-styles/tests/data.spica create mode 100644 unittest/force-styles/tests/in.spica diff --git a/unittest/force-styles/test_angle_style.cpp b/unittest/force-styles/test_angle_style.cpp index dbf175c801..47c475e884 100644 --- a/unittest/force-styles/test_angle_style.cpp +++ b/unittest/force-styles/test_angle_style.cpp @@ -706,6 +706,9 @@ TEST(AngleStyle, numdiff) TEST(AngleStyle, single) { if (test_config.skip_tests.count(test_info_->name())) GTEST_SKIP(); + + // angle-spica test not compatible with pair zero + if (utils::strmatch(test_config.angle_style, "^spica")) GTEST_SKIP(); LAMMPS::argv args = {"AngleStyle", "-log", "none", "-echo", "screen", "-nocite"}; diff --git a/unittest/force-styles/tests/angle-spica.yaml b/unittest/force-styles/tests/angle-spica.yaml new file mode 100644 index 0000000000..7654be0345 --- /dev/null +++ b/unittest/force-styles/tests/angle-spica.yaml @@ -0,0 +1,87 @@ +--- +lammps_version: 7 Feb 2024 +tags: generated +date_generated: Wed Jun 5 18:31:11 2024 +epsilon: 1e-12 +skip_tests: +prerequisites: ! | + atom full + angle spica + pair lj/spica +pre_commands: ! | + variable write_data_pair index ij +post_commands: ! | + pair_style lj/spica 8.0 +input_file: in.spica +angle_style: spica +angle_coeff: ! "1 33.5 110.1 \n2 46.1 111.3 \n3 40.0 120.0 \n4 33.0 108.5 \n" +equilibrium: 4 1.9216075064457565 1.9425514574696887 2.0943951023931953 1.8936822384138474 +extract: ! "" +natoms: 29 +init_energy: 38.36438529349082 +init_stress: ! |2- + 6.2288484633192937e+01 -2.4958587357033732e+01 1.5261156310077459e+02 2.7527094178009044e+01 4.2708401447133369e+01 -2.5265950282815652e+01 +init_forces: ! |2 + 1 1.7230431704651284e+01 4.0071311825737794e+01 2.5153895595391262e+01 + 2 1.4681450443715043e+01 9.4049099264163125e+00 -2.0102364558934152e+01 + 3 -1.9308548347980725e+01 -2.8460741684874360e+01 6.4339170989100403e+00 + 4 -5.2290857572683347e+00 -9.4927850504411957e+00 1.8003472602849664e+00 + 5 -1.6382493884699279e+01 -1.4784175400797803e+01 -6.1931262199840624e+00 + 6 -5.4493064751680564e+01 7.5613258287794565e+01 6.9941734306087866e+01 + 7 -4.7395486031142198e+01 3.7640428970968820e+00 -2.4566126298992822e+02 + 8 4.8960191044380039e+01 -4.5712855041323763e+01 1.9415466008820243e+02 + 9 -8.3924213860655783e+00 2.4590103192063562e+01 3.2878160380265854e+01 + 10 6.8038129570966305e+01 -4.6569300903873433e+01 -7.6671701712056688e+01 + 11 -2.1258622382772373e+01 -7.4008599257925383e+00 8.3610564111488799e+00 + 12 5.9901920466154710e+00 -3.0542621446562030e+00 -7.5713636171526382e+00 + 13 1.4189850824692691e+00 1.0835451791895949e+00 4.9993493214959894e-01 + 14 1.1355220599075533e+01 2.4997321466757656e+00 -5.2256561116849181e+00 + 15 1.3933035015335755e+00 -2.0786326583247088e+00 8.7283364302611144e+00 + 16 4.5875574605935235e+01 -2.7754880718666161e+01 -1.0582764215323260e+02 + 17 -4.2451226361036497e+01 2.8306085448648393e+01 1.1928362036932688e+02 + 18 5.2926497658556788e-02 7.0441277800577096e-01 -2.9584690206819020e+00 + 19 -8.6276212064612834e-01 -1.0756990560638664e+00 1.2826229074637665e+00 + 20 7.9148971075772434e-01 3.3735689913016514e-01 1.7102043999486722e+00 + 21 -5.9956840446092086e+00 -6.6440354071373493e+00 1.8013592125677949e+01 + 22 -1.4065918957775763e+01 -4.6031498182035513e+00 -1.5782854315475038e+01 + 23 2.0049558879496164e+01 1.1260925334020174e+01 -2.2177902350101499e+00 + 24 3.2508269160599186e+00 -1.9979416528015960e+01 1.0409971951734974e+01 + 25 -1.6060493526274090e+01 9.4218054960789366e-01 -1.2854339891002313e+01 + 26 1.2797730884335980e+01 1.9024610945429981e+01 2.4201678955447798e+00 + 27 5.3169168679178105e+00 -2.2776165356368182e+01 9.1726846500285717e+00 + 28 -1.9217628865768805e+01 7.5096140408582208e+00 -1.2798872429928149e+01 + 29 1.3910508062151619e+01 1.5274870243863951e+01 3.6205364526432242e+00 +run_energy: 38.176417113761396 +run_stress: ! |2- + 6.1357382915550481e+01 -2.4715660959892247e+01 1.5186466302604836e+02 2.7218614858138846e+01 4.2112515489269541e+01 -2.5607593286714120e+01 +run_forces: ! |2 + 1 1.7145760907927180e+01 4.0174672565571342e+01 2.5205552180237635e+01 + 2 1.4615170171901832e+01 9.2708448155131897e+00 -2.0078351161345097e+01 + 3 -1.9027637897644411e+01 -2.8642960432918144e+01 6.2314807077302952e+00 + 4 -5.2736618463889080e+00 -9.3424901289763778e+00 1.9422015848783882e+00 + 5 -1.6468832074580213e+01 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--- /dev/null +++ b/unittest/force-styles/tests/data.spica @@ -0,0 +1,233 @@ +LAMMPS data file via write_data, version 5 May 2020, timestep = 0 + +29 atoms +5 atom types +24 bonds +5 bond types +30 angles +4 angle types +31 dihedrals +5 dihedral types +2 impropers +2 improper types + + -6.024572 8.975428 xlo xhi + -7.692866 7.307134 ylo yhi + -8.086924 6.913076 zlo zhi + +Masses + +1 12.0107 +2 4.00794 +3 14.0067 +4 15.9994 +5 15.9994 + +PairIJ Coeffs # lj/spica + +1 1 lj9_6 0.02 2.5 +1 2 lj9_6 0.01 1.58114 +1 3 lj9_6 0.02 2.82843 +1 4 lj9_6 0.0173205 2.78388 +1 5 lj9_6 0.0173205 2.78388 +2 2 lj12_4 0.005 1.0 +2 3 lj12_4 0.01 1.78885 +2 4 lj12_4 0.005 0.5 +2 5 lj12_4 0.00866025 1.76068 8 +3 3 lj12_6 0.02 3.2 8 +3 4 lj12_6 0.0173205 3.1496 8 +3 5 lj12_6 0.0173205 3.1496 8 +4 4 lj9_6 0.015 3.1 8 +4 5 lj9_6 0.015 3.1 8 +5 5 lj9_6 0.015 3.1 8 + +Bond Coeffs # zero + +1 1.5 +2 1.1 +3 1.3 +4 1.2 +5 1 + +Angle Coeffs # spica + +1 33.5 110.1 +2 46.1 111.3 +3 40 120 +4 33 108.5 + +Dihedral Coeffs # zero + +1 +2 +3 +4 +5 + +Improper Coeffs # zero + +1 +2 + +Atoms # full + +10 2 1 7.0000000000000007e-02 2.0185283555536988e+00 -1.4283966846517357e+00 -9.6733527271133024e-01 0 0 0 +11 2 2 8.9999999999999997e-02 1.7929780509347666e+00 -1.9871047540768743e+00 -1.8840626643185674e+00 0 0 0 +12 2 1 -2.7000000000000002e-01 3.0030247876861225e+00 -4.8923319967572748e-01 -1.6188658531537248e+00 0 0 0 +13 2 2 8.9999999999999997e-02 4.0447273787895934e+00 -9.0131998547446246e-01 -1.6384447268320836e+00 0 0 0 +14 2 2 8.9999999999999997e-02 2.6033152817257075e+00 -4.0789761505963579e-01 -2.6554413538823063e+00 0 0 0 + 2 1 2 3.1000000000000000e-01 3.0197083955402204e-01 2.9515239068888608e+00 -8.5689735572907566e-01 0 0 0 + 3 1 1 -2.0000000000000000e-02 -6.9435377880558602e-01 1.2440473127136711e+00 -6.2233801468892025e-01 0 0 0 + 4 1 2 8.9999999999999997e-02 -1.5771614164685133e+00 1.4915333140468066e+00 -1.2487126845040522e+00 0 0 0 + 6 1 1 5.1000000000000001e-01 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-2.1022918943319384e+00 1.1491948328949437e+00 0 0 0 + 1 1 3 -4.6999999999999997e-01 -2.7993683669226832e-01 2.4726588069312840e+00 -1.7200860244148433e-01 0 0 0 + 5 1 2 8.9999999999999997e-02 -8.9501761359359255e-01 9.3568128743071344e-01 4.0227731871484346e-01 0 0 0 +21 4 5 -8.4719999999999995e-01 4.9064454390208301e+00 -4.0751205255383196e+00 -3.6215576073601046e+00 0 0 0 +22 4 2 4.2359999999999998e-01 4.3687453488627543e+00 -4.2054270536772504e+00 -4.4651491269372565e+00 0 0 0 +23 4 2 4.2359999999999998e-01 5.7374928154769504e+00 -3.5763355905184966e+00 -3.8820297194230728e+00 0 0 0 +24 5 5 -8.4719999999999995e-01 2.0684115301174013e+00 3.1518221747664397e+00 3.1554242678474576e+00 0 0 0 +25 5 2 4.2359999999999998e-01 1.2998381073113014e+00 3.2755513587518097e+00 2.5092990173114837e+00 0 0 0 +26 5 2 4.2359999999999998e-01 2.5807438597688113e+00 4.0120175892854135e+00 3.2133398379059099e+00 0 0 0 +27 6 5 -8.4719999999999995e-01 -1.9613581876744359e+00 -4.3556300596085160e+00 2.1101467673534788e+00 0 0 0 +28 6 2 4.2359999999999998e-01 -2.7406520384725965e+00 -4.0207251278130975e+00 1.5828689861678511e+00 0 0 0 +29 6 2 4.2359999999999998e-01 -1.3108232656499081e+00 -3.5992986322410760e+00 2.2680459788743503e+00 0 0 0 + +Velocities + +1 7.7867804888392077e-04 5.8970331623292821e-04 -2.2179517633030531e-04 +2 2.7129529964126462e-03 4.6286427111164284e-03 3.5805549693846352e-03 +3 -1.2736791029204805e-03 1.6108674226414498e-03 -3.3618185901550799e-04 +4 -9.2828595122009308e-04 -1.2537885319521818e-03 -4.1204974953432108e-03 +5 -1.1800848061603740e-03 7.5424401975844038e-04 6.9023177964912290e-05 +6 -3.0914004879905335e-04 1.2755385764678133e-03 7.9574303350202582e-04 +7 -1.1037894966874103e-04 -7.6764845099077425e-04 -7.7217630460203659e-04 +8 3.9060281273221989e-04 -8.1444231918053418e-04 1.5134641148324972e-04 +9 1.2475530960659720e-03 -2.6608454451432528e-03 1.1117602907112732e-03 +10 4.5008983776042893e-04 4.9530197647538077e-04 -2.3336234361093645e-04 +11 -3.6977669078869707e-04 -1.5289071951960539e-03 -2.9176389881837113e-03 +12 1.0850834530183159e-03 -6.4965897903201833e-04 -1.2971152622619948e-03 +13 4.0754559196230639e-03 3.5043502394946119e-03 -7.8324487687854666e-04 +14 -1.3837220448746613e-04 -4.0656048637594394e-03 -3.9333461173944500e-03 +15 -4.3301707382721859e-03 -3.1802661664634938e-03 3.2037919043360571e-03 +16 -9.6715751018414326e-05 -5.0016572678960377e-04 1.4945658875149626e-03 +17 6.5692180538157174e-04 3.6635779995305095e-04 8.3495414466050911e-04 +18 -6.0936815808025862e-04 -9.3774557532468582e-04 -3.3558072507805731e-04 +19 -6.9919768291957119e-04 -3.6060777270430031e-03 4.2833405289822791e-03 +20 4.7777805013736515e-03 5.1003745845520452e-03 1.8002873923729241e-03 +21 -9.5568188553430398e-04 1.6594630943762931e-04 -1.8199788009966615e-04 +22 -3.3137518957653462e-03 -2.8683968287936054e-03 3.6384389958326871e-03 +23 2.4209481134686401e-04 -4.5457709985051130e-03 2.7663581642115042e-03 +24 2.5447450568861086e-04 4.8412447786110117e-04 -4.8021914527341357e-04 +25 4.3722771097312743e-03 -4.5184411669545515e-03 2.5200952006556795e-03 +26 -1.9250110555001179e-03 -3.0342169883610837e-03 3.5062814567984532e-03 +27 -2.6510179146429716e-04 3.6306203629019116e-04 -5.6235585400647747e-04 +28 -2.3068708109787484e-04 -8.5663070212203200e-04 2.1302563179109169e-03 +29 -2.5054744388303732e-03 -1.6773997805290820e-04 2.8436699761004796e-03 + +Bonds + +1 5 1 2 +2 3 1 3 +3 2 3 4 +4 2 3 5 +5 1 3 6 +6 3 6 8 +7 4 6 7 +8 5 8 9 +9 3 8 10 +10 2 10 11 +11 1 10 12 +12 1 10 16 +13 2 12 13 +14 2 12 14 +15 2 12 15 +16 4 16 17 +17 5 18 19 +18 5 18 20 +19 5 21 22 +20 5 21 23 +21 5 24 25 +22 5 24 26 +23 5 27 28 +24 5 27 29 + +Angles + +1 4 2 1 3 +2 4 1 3 5 +3 4 1 3 4 +4 4 1 3 6 +5 4 4 3 5 +6 2 5 3 6 +7 2 4 3 6 +8 3 3 6 7 +9 3 3 6 8 +10 3 7 6 8 +11 2 6 8 9 +12 2 9 8 10 +13 3 6 8 10 +14 2 8 10 11 +15 3 8 10 16 +16 2 11 10 12 +17 1 12 10 16 +18 1 8 10 12 +19 2 11 10 16 +20 2 10 12 15 +21 2 10 12 14 +22 2 10 12 13 +23 4 13 12 15 +24 4 13 12 14 +25 4 14 12 15 +26 4 10 16 17 +27 1 19 18 20 +28 1 22 21 23 +29 1 25 24 26 +30 1 28 27 29 + +Dihedrals + +1 2 2 1 3 6 +2 2 2 1 3 4 +3 3 2 1 3 5 +4 1 1 3 6 8 +5 1 1 3 6 7 +6 5 4 3 6 8 +7 5 4 3 6 7 +8 5 5 3 6 8 +9 5 5 3 6 7 +10 4 3 6 8 9 +11 3 3 6 8 10 +12 3 7 6 8 9 +13 4 7 6 8 10 +14 2 6 8 10 12 +15 2 6 8 10 16 +16 2 6 8 10 11 +17 2 9 8 10 12 +18 4 9 8 10 16 +19 5 9 8 10 11 +20 5 8 10 12 13 +21 1 8 10 12 14 +22 5 8 10 12 15 +23 4 8 10 16 17 +24 5 11 10 12 13 +25 5 11 10 12 14 +26 5 11 10 12 15 +27 2 11 10 16 17 +28 2 12 10 16 17 +29 5 16 10 12 13 +30 5 16 10 12 14 +31 5 16 10 12 15 + +Impropers + +1 1 6 3 8 7 +2 2 8 6 10 9 diff --git a/unittest/force-styles/tests/in.spica b/unittest/force-styles/tests/in.spica new file mode 100644 index 0000000000..1a80b2aac9 --- /dev/null +++ b/unittest/force-styles/tests/in.spica @@ -0,0 +1,32 @@ +variable newton_pair index on +variable newton_bond index on +variable bond_factor index 0.10 +variable angle_factor index 0.25 +variable dihedral_factor index 0.50 +variable units index real +variable input_dir index . +variable data_file index ${input_dir}/data.spica +variable pair_style index 'lj/spica 8.0' +variable bond_style index zero +variable angle_style index spica +variable dihedral_style index zero +variable improper_style index zero +variable t_target index 100.0 + +echo both + +atom_style full +atom_modify map array +neigh_modify delay 2 every 2 check no +units ${units} +timestep 0.1 +newton ${newton_pair} ${newton_bond} +special_bonds lj/coul ${bond_factor} ${angle_factor} ${dihedral_factor} + +pair_style ${pair_style} +bond_style ${bond_style} +angle_style ${angle_style} +dihedral_style ${dihedral_style} +improper_style ${improper_style} + +read_data ${data_file} From 235c1179b1ab393fb77929a5550bffd70fc803d8 Mon Sep 17 00:00:00 2001 From: alphataubio Date: Wed, 5 Jun 2024 19:13:57 -0400 Subject: [PATCH 16/53] implemented evtally13 --- src/KOKKOS/angle_spica_kokkos.cpp | 94 ++++++++++++++++++++++++++++++- src/KOKKOS/angle_spica_kokkos.h | 5 ++ 2 files changed, 97 insertions(+), 2 deletions(-) diff --git a/src/KOKKOS/angle_spica_kokkos.cpp b/src/KOKKOS/angle_spica_kokkos.cpp index 06a3b6de2e..15c80e5cd5 100644 --- a/src/KOKKOS/angle_spica_kokkos.cpp +++ b/src/KOKKOS/angle_spica_kokkos.cpp @@ -289,8 +289,8 @@ void AngleSPICAKokkos::operator()(TagAngleSPICACompute::ev_tally(EV_FLOAT &ev, const int i, const int /* ---------------------------------------------------------------------- */ +//void AngleSPICA::ev_tally13(int i, int j, int nlocal, int newton_bond, +// double evdwl, double fpair, +// double delx, double dely, double delz) +template +KOKKOS_INLINE_FUNCTION +void AngleSPICAKokkos::ev_tally13(EV_FLOAT &ev, const int i, const int j, + const F_FLOAT &evdwl, const F_FLOAT &fpair, + const F_FLOAT &delx, const F_FLOAT &dely, const F_FLOAT &delz) const +{ + double v[6]; + + // The eatom and vatom arrays are atomic + Kokkos::View::value,Kokkos::MemoryTraits > v_eatom = k_eatom.template view(); + Kokkos::View::value,Kokkos::MemoryTraits > v_vatom = k_vatom.template view(); + + if (eflag_either) { + if (eflag_global) { + if (newton_bond) { + ev.evdwl += evdwl; + } else { + if (i < nlocal) + ev.evdwl += 0.5*evdwl; + if (j < nlocal) + ev.evdwl += 0.5*evdwl; + } + } + if (eflag_atom) { + if (newton_bond || i < nlocal) v_eatom[i] += 0.5*evdwl; + if (newton_bond || j < nlocal) v_eatom[j] += 0.5*evdwl; + } + } + + if (vflag_either) { + v[0] = delx*delx*fpair; + v[1] = dely*dely*fpair; + v[2] = delz*delz*fpair; + v[3] = delx*dely*fpair; + v[4] = delx*delz*fpair; + v[5] = dely*delz*fpair; + + if (vflag_global) { + if (newton_bond) { + ev.v[0] += v[0]; + ev.v[1] += v[1]; + ev.v[2] += v[2]; + ev.v[3] += v[3]; + ev.v[4] += v[4]; + ev.v[5] += v[5]; + } else { + if (i < nlocal) { + ev.v[0] += 0.5*v[0]; + ev.v[1] += 0.5*v[1]; + ev.v[2] += 0.5*v[2]; + ev.v[3] += 0.5*v[3]; + ev.v[4] += 0.5*v[4]; + ev.v[5] += 0.5*v[5]; + } + if (j < nlocal) { + ev.v[0] += 0.5*v[0]; + ev.v[1] += 0.5*v[1]; + ev.v[2] += 0.5*v[2]; + ev.v[3] += 0.5*v[3]; + ev.v[4] += 0.5*v[4]; + ev.v[5] += 0.5*v[5]; + } + } + } + + if (vflag_atom) { + if (newton_bond || i < nlocal) { + v_vatom(i,0) += 0.5*v[0]; + v_vatom(i,1) += 0.5*v[1]; + v_vatom(i,2) += 0.5*v[2]; + v_vatom(i,3) += 0.5*v[3]; + v_vatom(i,4) += 0.5*v[4]; + v_vatom(i,5) += 0.5*v[5]; + } + if (newton_bond || j < nlocal) { + v_vatom(j,0) += 0.5*v[0]; + v_vatom(j,1) += 0.5*v[1]; + v_vatom(j,2) += 0.5*v[2]; + v_vatom(j,3) += 0.5*v[3]; + v_vatom(j,4) += 0.5*v[4]; + v_vatom(j,5) += 0.5*v[5]; + } + } + } +} +/* ---------------------------------------------------------------------- */ + namespace LAMMPS_NS { template class AngleSPICAKokkos; #ifdef LMP_KOKKOS_GPU diff --git a/src/KOKKOS/angle_spica_kokkos.h b/src/KOKKOS/angle_spica_kokkos.h index d35a877122..193e60eab3 100644 --- a/src/KOKKOS/angle_spica_kokkos.h +++ b/src/KOKKOS/angle_spica_kokkos.h @@ -59,6 +59,11 @@ class AngleSPICAKokkos : public AngleSPICA { const F_FLOAT &delx1, const F_FLOAT &dely1, const F_FLOAT &delz1, const F_FLOAT &delx2, const F_FLOAT &dely2, const F_FLOAT &delz2) const; + KOKKOS_INLINE_FUNCTION + void ev_tally13(EV_FLOAT &ev, const int i, const int j, + const F_FLOAT &evdwl, const F_FLOAT &fpair, + const F_FLOAT &delx, const F_FLOAT &dely, const F_FLOAT &delz) const; + protected: class NeighborKokkos *neighborKK; From f2db99193e01090b20284f7b66ca1f2588114657 Mon Sep 17 00:00:00 2001 From: alphataubio Date: Wed, 5 Jun 2024 19:31:12 -0400 Subject: [PATCH 17/53] removed whitespaces --- src/KOKKOS/angle_spica_kokkos.cpp | 37 +++++++------- src/KOKKOS/angle_spica_kokkos.h | 6 +-- src/KOKKOS/pair_lj_spica_coul_long_kokkos.h | 3 +- unittest/force-styles/test_angle_style.cpp | 54 ++++++++++----------- 4 files changed, 48 insertions(+), 52 deletions(-) diff --git a/src/KOKKOS/angle_spica_kokkos.cpp b/src/KOKKOS/angle_spica_kokkos.cpp index 15c80e5cd5..a5b15d7a46 100644 --- a/src/KOKKOS/angle_spica_kokkos.cpp +++ b/src/KOKKOS/angle_spica_kokkos.cpp @@ -183,63 +183,63 @@ void AngleSPICAKokkos::operator()(TagAngleSPICAComputetype[i1]; const int type3 = atom->type[i3]; - + f13=0.0; e13=0.0; - + if (rsq3 < rminsq[type1][type3]) { const int ljt = lj_type[type1][type3]; const double r2inv = 1.0/rsq3; - + if (ljt == LJ12_4) { const double r4inv=r2inv*r2inv; - + f13 = r4inv*(lj1[type1][type3]*r4inv*r4inv - lj2[type1][type3]); if (eflag) e13 = r4inv*(lj3[type1][type3]*r4inv*r4inv - lj4[type1][type3]); - + } else if (ljt == LJ9_6) { const double r3inv = r2inv*sqrt(r2inv); const double r6inv = r3inv*r3inv; - + f13 = r6inv*(lj1[type1][type3]*r3inv - lj2[type1][type3]); if (eflag) e13 = r6inv*(lj3[type1][type3]*r3inv - lj4[type1][type3]); - + } else if (ljt == LJ12_6) { const double r6inv = r2inv*r2inv*r2inv; - + f13 = r6inv*(lj1[type1][type3]*r6inv - lj2[type1][type3]); if (eflag) e13 = r6inv*(lj3[type1][type3]*r6inv - lj4[type1][type3]); - + } else if (ljt == LJ12_5) { const double r5inv = r2inv*r2inv*sqrt(r2inv); const double r7inv = r5inv*r2inv; - + f13 = r5inv*(lj1[type1][type3]*r7inv - lj2[type1][type3]); if (eflag) e13 = r5inv*(lj3[type1][type3]*r7inv - lj4[type1][type3]); } - + // make sure energy is 0.0 at the cutoff. if (eflag) e13 -= emin[type1][type3]; - + f13 *= r2inv; } } @@ -484,9 +484,6 @@ void AngleSPICAKokkos::ev_tally(EV_FLOAT &ev, const int i, const int /* ---------------------------------------------------------------------- */ -//void AngleSPICA::ev_tally13(int i, int j, int nlocal, int newton_bond, -// double evdwl, double fpair, -// double delx, double dely, double delz) template KOKKOS_INLINE_FUNCTION void AngleSPICAKokkos::ev_tally13(EV_FLOAT &ev, const int i, const int j, diff --git a/src/KOKKOS/angle_spica_kokkos.h b/src/KOKKOS/angle_spica_kokkos.h index 193e60eab3..2a35d62e83 100644 --- a/src/KOKKOS/angle_spica_kokkos.h +++ b/src/KOKKOS/angle_spica_kokkos.h @@ -63,7 +63,7 @@ class AngleSPICAKokkos : public AngleSPICA { void ev_tally13(EV_FLOAT &ev, const int i, const int j, const F_FLOAT &evdwl, const F_FLOAT &fpair, const F_FLOAT &delx, const F_FLOAT &dely, const F_FLOAT &delz) const; - + protected: class NeighborKokkos *neighborKK; @@ -84,12 +84,12 @@ class AngleSPICAKokkos : public AngleSPICA { typename ArrayTypes::tdual_ffloat_1d k_theta0; typename ArrayTypes::tdual_ffloat_1d k_repscale; typename ArrayTypes::tdual_int_1d k_setflag; - + typename ArrayTypes::t_ffloat_1d d_k; typename ArrayTypes::t_ffloat_1d d_theta0; typename ArrayTypes::t_ffloat_1d d_repscale; typename ArrayTypes::t_int_1d d_setflag; - + void allocate() override; }; diff --git a/src/KOKKOS/pair_lj_spica_coul_long_kokkos.h b/src/KOKKOS/pair_lj_spica_coul_long_kokkos.h index 2f8fc68949..73ebf82b23 100644 --- a/src/KOKKOS/pair_lj_spica_coul_long_kokkos.h +++ b/src/KOKKOS/pair_lj_spica_coul_long_kokkos.h @@ -94,7 +94,7 @@ class PairLJSPICACoulLongKokkos : public PairLJSPICACoulLong { typename AT::t_f_array f; typename AT::t_int_1d_randomread type; typename AT::t_float_1d_randomread q; - + DAT::tdual_efloat_1d k_eatom; DAT::tdual_virial_array k_vatom; typename AT::t_efloat_1d d_eatom; @@ -145,7 +145,6 @@ class PairLJSPICACoulLongKokkos : public PairLJSPICACoulLong { friend EV_FLOAT pair_compute_neighlist>(PairLJSPICACoulLongKokkos*,NeighListKokkos*); friend EV_FLOAT pair_compute>(PairLJSPICACoulLongKokkos*,NeighListKokkos*); - friend void pair_virial_fdotr_compute(PairLJSPICACoulLongKokkos*); }; diff --git a/unittest/force-styles/test_angle_style.cpp b/unittest/force-styles/test_angle_style.cpp index 47c475e884..016cdbcf7b 100644 --- a/unittest/force-styles/test_angle_style.cpp +++ b/unittest/force-styles/test_angle_style.cpp @@ -535,16 +535,16 @@ TEST(AngleStyle, kokkos_omp) if (!LAMMPS::is_installed_pkg("KOKKOS")) GTEST_SKIP(); if (test_config.skip_tests.count(test_info_->name())) GTEST_SKIP(); if (!Info::has_accelerator_feature("KOKKOS", "api", "openmp")) GTEST_SKIP(); - + LAMMPS::argv args = {"AngleStyle", "-log", "none", "-echo", "screen", "-nocite", "-k", "on", "t", "4", "-sf", "kk"}; - + ::testing::internal::CaptureStdout(); LAMMPS *lmp = init_lammps(args, test_config, true); - + std::string output = ::testing::internal::GetCapturedStdout(); if (verbose) std::cout << output; - + if (!lmp) { std::cerr << "One or more prerequisite styles with /kk suffix\n" "are not available in this LAMMPS configuration:\n"; @@ -553,65 +553,65 @@ TEST(AngleStyle, kokkos_omp) } GTEST_SKIP(); } - + EXPECT_THAT(output, StartsWith("LAMMPS (")); EXPECT_THAT(output, HasSubstr("Loop time")); - + // abort if running in parallel and not all atoms are local const int nlocal = lmp->atom->nlocal; ASSERT_EQ(lmp->atom->natoms, nlocal); - + // relax error a bit for KOKKOS package double epsilon = 5.0 * test_config.epsilon; - + ErrorStats stats; auto angle = lmp->force->angle; - + EXPECT_FORCES("init_forces (newton on)", lmp->atom, test_config.init_forces, epsilon); EXPECT_STRESS("init_stress (newton on)", angle->virial, test_config.init_stress, epsilon); - + stats.reset(); EXPECT_FP_LE_WITH_EPS(angle->energy, test_config.init_energy, epsilon); if (print_stats) std::cerr << "init_energy stats, newton on: " << stats << std::endl; - + if (!verbose) ::testing::internal::CaptureStdout(); run_lammps(lmp); if (!verbose) ::testing::internal::GetCapturedStdout(); - + EXPECT_FORCES("run_forces (newton on)", lmp->atom, test_config.run_forces, 10 * epsilon); EXPECT_STRESS("run_stress (newton on)", angle->virial, test_config.run_stress, epsilon); - + stats.reset(); int id = lmp->modify->find_compute("sum"); double energy = lmp->modify->compute[id]->compute_scalar(); EXPECT_FP_LE_WITH_EPS(angle->energy, test_config.run_energy, epsilon); EXPECT_FP_LE_WITH_EPS(angle->energy, energy, epsilon); if (print_stats) std::cerr << "run_energy stats, newton on: " << stats << std::endl; - + if (!verbose) ::testing::internal::CaptureStdout(); cleanup_lammps(lmp, test_config); lmp = init_lammps(args, test_config, false); if (!verbose) ::testing::internal::GetCapturedStdout(); - + // skip over these tests if newton bond is forced to be on if (lmp->force->newton_bond == 0) { angle = lmp->force->angle; - + EXPECT_FORCES("init_forces (newton off)", lmp->atom, test_config.init_forces, epsilon); EXPECT_STRESS("init_stress (newton off)", angle->virial, test_config.init_stress, 2 * epsilon); - + stats.reset(); EXPECT_FP_LE_WITH_EPS(angle->energy, test_config.init_energy, epsilon); if (print_stats) std::cerr << "init_energy stats, newton off:" << stats << std::endl; - + if (!verbose) ::testing::internal::CaptureStdout(); run_lammps(lmp); if (!verbose) ::testing::internal::GetCapturedStdout(); - + EXPECT_FORCES("run_forces (newton off)", lmp->atom, test_config.run_forces, 10 * epsilon); EXPECT_STRESS("run_stress (newton off)", angle->virial, test_config.run_stress, epsilon); - + stats.reset(); id = lmp->modify->find_compute("sum"); energy = lmp->modify->compute[id]->compute_scalar(); @@ -619,31 +619,31 @@ TEST(AngleStyle, kokkos_omp) EXPECT_FP_LE_WITH_EPS(angle->energy, energy, epsilon); if (print_stats) std::cerr << "run_energy stats, newton off:" << stats << std::endl; } - + if (!verbose) ::testing::internal::CaptureStdout(); restart_lammps(lmp, test_config); if (!verbose) ::testing::internal::GetCapturedStdout(); - + angle = lmp->force->angle; EXPECT_FORCES("restart_forces", lmp->atom, test_config.init_forces, epsilon); EXPECT_STRESS("restart_stress", angle->virial, test_config.init_stress, epsilon); - + stats.reset(); EXPECT_FP_LE_WITH_EPS(angle->energy, test_config.init_energy, epsilon); if (print_stats) std::cerr << "restart_energy stats:" << stats << std::endl; - + if (!verbose) ::testing::internal::CaptureStdout(); data_lammps(lmp, test_config); if (!verbose) ::testing::internal::GetCapturedStdout(); - + angle = lmp->force->angle; EXPECT_FORCES("data_forces", lmp->atom, test_config.init_forces, epsilon); EXPECT_STRESS("data_stress", angle->virial, test_config.init_stress, epsilon); - + stats.reset(); EXPECT_FP_LE_WITH_EPS(angle->energy, test_config.init_energy, epsilon); if (print_stats) std::cerr << "data_energy stats:" << stats << std::endl; - + if (!verbose) ::testing::internal::CaptureStdout(); cleanup_lammps(lmp, test_config); if (!verbose) ::testing::internal::GetCapturedStdout(); From 44e13d97c6574f5ee011d99ff50774fe4cc9951f Mon Sep 17 00:00:00 2001 From: alphataubio Date: Wed, 5 Jun 2024 19:55:38 -0400 Subject: [PATCH 18/53] removed more whitespace --- src/KOKKOS/angle_spica_kokkos.cpp | 4 ++-- unittest/force-styles/test_angle_style.cpp | 2 +- 2 files changed, 3 insertions(+), 3 deletions(-) diff --git a/src/KOKKOS/angle_spica_kokkos.cpp b/src/KOKKOS/angle_spica_kokkos.cpp index a5b15d7a46..25cbc1dced 100644 --- a/src/KOKKOS/angle_spica_kokkos.cpp +++ b/src/KOKKOS/angle_spica_kokkos.cpp @@ -243,7 +243,7 @@ void AngleSPICAKokkos::operator()(TagAngleSPICACompute::allocate() k_theta0 = typename ArrayTypes::tdual_ffloat_1d("AngleSPICA::theta0",n+1); k_repscale = typename ArrayTypes::tdual_ffloat_1d("AngleSPICA::repscale",n+1); k_setflag = typename ArrayTypes::tdual_int_1d("AngleSPICA::setflag",n+1); - + d_k = k_k.template view(); d_theta0 = k_theta0.template view(); d_repscale = k_repscale.template view(); diff --git a/unittest/force-styles/test_angle_style.cpp b/unittest/force-styles/test_angle_style.cpp index 016cdbcf7b..683ce48877 100644 --- a/unittest/force-styles/test_angle_style.cpp +++ b/unittest/force-styles/test_angle_style.cpp @@ -706,7 +706,7 @@ TEST(AngleStyle, numdiff) TEST(AngleStyle, single) { if (test_config.skip_tests.count(test_info_->name())) GTEST_SKIP(); - + // angle-spica test not compatible with pair zero if (utils::strmatch(test_config.angle_style, "^spica")) GTEST_SKIP(); From a2560215888e41cf7772530528fc966de0faaae4 Mon Sep 17 00:00:00 2001 From: alphataubio Date: Wed, 5 Jun 2024 19:56:09 -0400 Subject: [PATCH 19/53] added 2 kokkos styles to legacy make system --- src/KOKKOS/Install.sh | 3 +++ 1 file changed, 3 insertions(+) diff --git a/src/KOKKOS/Install.sh b/src/KOKKOS/Install.sh index 462c0cbe57..a068537d80 100755 --- a/src/KOKKOS/Install.sh +++ b/src/KOKKOS/Install.sh @@ -53,6 +53,7 @@ action angle_cosine_kokkos.cpp angle_cosine.cpp action angle_cosine_kokkos.h angle_cosine.h action angle_harmonic_kokkos.cpp angle_harmonic.cpp action angle_harmonic_kokkos.h angle_harmonic.h +action angle_spica_kokkos.h angle_spica.h action atom_kokkos.cpp action atom_kokkos.h action atom_map_kokkos.cpp @@ -340,6 +341,8 @@ action pair_lj_gromacs_coul_gromacs_kokkos.cpp pair_lj_gromacs_coul_gromacs.cpp action pair_lj_gromacs_coul_gromacs_kokkos.h pair_lj_gromacs_coul_gromacs.h action pair_lj_gromacs_kokkos.cpp pair_lj_gromacs.cpp action pair_lj_gromacs_kokkos.h pair_lj_gromacs.h +action pair_lj_spica_coul_long_kokkos.cpp pair_lj_coul_long_spica.cpp +action pair_lj_spica_coul_long_kokkos.h pair_lj_coul_long_spica.h action pair_lj_spica_kokkos.cpp pair_lj_spica.cpp action pair_lj_spica_kokkos.h pair_lj_spica.h action pair_meam_kokkos.cpp pair_meam.cpp From 1fa67290c3c4395939ede55b8c03b730fb2e2936 Mon Sep 17 00:00:00 2001 From: alphataubio Date: Wed, 5 Jun 2024 19:56:29 -0400 Subject: [PATCH 20/53] updated pair style and angle style /kk in docs --- doc/src/angle_spica.rst | 3 ++- doc/src/pair_spica.rst | 3 ++- 2 files changed, 4 insertions(+), 2 deletions(-) diff --git a/doc/src/angle_spica.rst b/doc/src/angle_spica.rst index 4162ce5608..2659dd4fc0 100644 --- a/doc/src/angle_spica.rst +++ b/doc/src/angle_spica.rst @@ -1,10 +1,11 @@ .. index:: angle_style spica .. index:: angle_style spica/omp +.. index:: angle_style spica/kk angle_style spica command ========================= -Accelerator Variants: *spica/omp* +Accelerator Variants: *spica/omp*, *spica/kk* Syntax """""" diff --git a/doc/src/pair_spica.rst b/doc/src/pair_spica.rst index 859506593f..b86639e806 100644 --- a/doc/src/pair_spica.rst +++ b/doc/src/pair_spica.rst @@ -5,6 +5,7 @@ .. index:: pair_style lj/spica/coul/long .. index:: pair_style lj/spica/coul/long/gpu .. index:: pair_style lj/spica/coul/long/omp +.. index:: pair_style lj/spica/coul/long/kk .. index:: pair_style lj/spica/coul/msm .. index:: pair_style lj/spica/coul/msm/omp @@ -16,7 +17,7 @@ Accelerator Variants: *lj/spica/gpu*, *lj/spica/kk*, *lj/spica/omp* pair_style lj/spica/coul/long command ===================================== -Accelerator Variants: *lj/spica/coul/long/gpu*, *lj/spica/coul/long/omp* +Accelerator Variants: *lj/spica/coul/long/gpu*, *lj/spica/coul/long/omp*, *lj/spica/coul/long/kk* pair_style lj/spica/coul/msm command ==================================== From 91c718c46774386a29f166e2fe3b4dac741df506 Mon Sep 17 00:00:00 2001 From: alphataubio Date: Thu, 6 Jun 2024 12:47:11 -0400 Subject: [PATCH 21/53] Update Install.sh --- src/KOKKOS/Install.sh | 1 + 1 file changed, 1 insertion(+) diff --git a/src/KOKKOS/Install.sh b/src/KOKKOS/Install.sh index a068537d80..cc9671b759 100755 --- a/src/KOKKOS/Install.sh +++ b/src/KOKKOS/Install.sh @@ -53,6 +53,7 @@ action angle_cosine_kokkos.cpp angle_cosine.cpp action angle_cosine_kokkos.h angle_cosine.h action angle_harmonic_kokkos.cpp angle_harmonic.cpp action angle_harmonic_kokkos.h angle_harmonic.h +action angle_spica_kokkos.cpp angle_spica.cpp action angle_spica_kokkos.h angle_spica.h action atom_kokkos.cpp action atom_kokkos.h From 42b4ff4cc5570d6bdd5afaddbcca214d27bbbb91 Mon Sep 17 00:00:00 2001 From: alphataubio Date: Sat, 8 Jun 2024 21:31:31 -0400 Subject: [PATCH 22/53] revert to develop test_angle_style, kokkos_omp test is in kokkos-unit-testing branch --- unittest/force-styles/test_angle_style.cpp | 126 +-------------------- 1 file changed, 1 insertion(+), 125 deletions(-) diff --git a/unittest/force-styles/test_angle_style.cpp b/unittest/force-styles/test_angle_style.cpp index 683ce48877..010fabd6e2 100644 --- a/unittest/force-styles/test_angle_style.cpp +++ b/unittest/force-styles/test_angle_style.cpp @@ -138,9 +138,8 @@ LAMMPS *init_lammps(LAMMPS::argv &args, const TestConfig &cfg, const bool newton } command("run 0 post no"); - command("variable write_data_pair index ii"); command("write_restart " + cfg.basename + ".restart"); - command("write_data " + cfg.basename + ".data pair ${write_data_pair}"); + command("write_data " + cfg.basename + ".data"); command("write_coeff " + cfg.basename + "-coeffs.in"); return lmp; @@ -530,126 +529,6 @@ TEST(AngleStyle, omp) if (!verbose) ::testing::internal::GetCapturedStdout(); }; -TEST(AngleStyle, kokkos_omp) -{ - if (!LAMMPS::is_installed_pkg("KOKKOS")) GTEST_SKIP(); - if (test_config.skip_tests.count(test_info_->name())) GTEST_SKIP(); - if (!Info::has_accelerator_feature("KOKKOS", "api", "openmp")) GTEST_SKIP(); - - LAMMPS::argv args = {"AngleStyle", "-log", "none", "-echo", "screen", "-nocite", - "-k", "on", "t", "4", "-sf", "kk"}; - - ::testing::internal::CaptureStdout(); - LAMMPS *lmp = init_lammps(args, test_config, true); - - std::string output = ::testing::internal::GetCapturedStdout(); - if (verbose) std::cout << output; - - if (!lmp) { - std::cerr << "One or more prerequisite styles with /kk suffix\n" - "are not available in this LAMMPS configuration:\n"; - for (auto &prerequisite : test_config.prerequisites) { - std::cerr << prerequisite.first << "_style " << prerequisite.second << "\n"; - } - GTEST_SKIP(); - } - - EXPECT_THAT(output, StartsWith("LAMMPS (")); - EXPECT_THAT(output, HasSubstr("Loop time")); - - // abort if running in parallel and not all atoms are local - const int nlocal = lmp->atom->nlocal; - ASSERT_EQ(lmp->atom->natoms, nlocal); - - // relax error a bit for KOKKOS package - double epsilon = 5.0 * test_config.epsilon; - - ErrorStats stats; - auto angle = lmp->force->angle; - - EXPECT_FORCES("init_forces (newton on)", lmp->atom, test_config.init_forces, epsilon); - EXPECT_STRESS("init_stress (newton on)", angle->virial, test_config.init_stress, epsilon); - - stats.reset(); - EXPECT_FP_LE_WITH_EPS(angle->energy, test_config.init_energy, epsilon); - if (print_stats) std::cerr << "init_energy stats, newton on: " << stats << std::endl; - - if (!verbose) ::testing::internal::CaptureStdout(); - run_lammps(lmp); - if (!verbose) ::testing::internal::GetCapturedStdout(); - - EXPECT_FORCES("run_forces (newton on)", lmp->atom, test_config.run_forces, 10 * epsilon); - EXPECT_STRESS("run_stress (newton on)", angle->virial, test_config.run_stress, epsilon); - - stats.reset(); - int id = lmp->modify->find_compute("sum"); - double energy = lmp->modify->compute[id]->compute_scalar(); - EXPECT_FP_LE_WITH_EPS(angle->energy, test_config.run_energy, epsilon); - EXPECT_FP_LE_WITH_EPS(angle->energy, energy, epsilon); - if (print_stats) std::cerr << "run_energy stats, newton on: " << stats << std::endl; - - if (!verbose) ::testing::internal::CaptureStdout(); - cleanup_lammps(lmp, test_config); - lmp = init_lammps(args, test_config, false); - if (!verbose) ::testing::internal::GetCapturedStdout(); - - // skip over these tests if newton bond is forced to be on - if (lmp->force->newton_bond == 0) { - angle = lmp->force->angle; - - EXPECT_FORCES("init_forces (newton off)", lmp->atom, test_config.init_forces, epsilon); - EXPECT_STRESS("init_stress (newton off)", angle->virial, test_config.init_stress, - 2 * epsilon); - - stats.reset(); - EXPECT_FP_LE_WITH_EPS(angle->energy, test_config.init_energy, epsilon); - if (print_stats) std::cerr << "init_energy stats, newton off:" << stats << std::endl; - - if (!verbose) ::testing::internal::CaptureStdout(); - run_lammps(lmp); - if (!verbose) ::testing::internal::GetCapturedStdout(); - - EXPECT_FORCES("run_forces (newton off)", lmp->atom, test_config.run_forces, 10 * epsilon); - EXPECT_STRESS("run_stress (newton off)", angle->virial, test_config.run_stress, epsilon); - - stats.reset(); - id = lmp->modify->find_compute("sum"); - energy = lmp->modify->compute[id]->compute_scalar(); - EXPECT_FP_LE_WITH_EPS(angle->energy, test_config.run_energy, epsilon); - EXPECT_FP_LE_WITH_EPS(angle->energy, energy, epsilon); - if (print_stats) std::cerr << "run_energy stats, newton off:" << stats << std::endl; - } - - if (!verbose) ::testing::internal::CaptureStdout(); - restart_lammps(lmp, test_config); - if (!verbose) ::testing::internal::GetCapturedStdout(); - - angle = lmp->force->angle; - EXPECT_FORCES("restart_forces", lmp->atom, test_config.init_forces, epsilon); - EXPECT_STRESS("restart_stress", angle->virial, test_config.init_stress, epsilon); - - stats.reset(); - EXPECT_FP_LE_WITH_EPS(angle->energy, test_config.init_energy, epsilon); - if (print_stats) std::cerr << "restart_energy stats:" << stats << std::endl; - - if (!verbose) ::testing::internal::CaptureStdout(); - data_lammps(lmp, test_config); - if (!verbose) ::testing::internal::GetCapturedStdout(); - - angle = lmp->force->angle; - EXPECT_FORCES("data_forces", lmp->atom, test_config.init_forces, epsilon); - EXPECT_STRESS("data_stress", angle->virial, test_config.init_stress, epsilon); - - stats.reset(); - EXPECT_FP_LE_WITH_EPS(angle->energy, test_config.init_energy, epsilon); - if (print_stats) std::cerr << "data_energy stats:" << stats << std::endl; - - if (!verbose) ::testing::internal::CaptureStdout(); - cleanup_lammps(lmp, test_config); - if (!verbose) ::testing::internal::GetCapturedStdout(); -}; - - TEST(AngleStyle, numdiff) { if (!LAMMPS::is_installed_pkg("EXTRA-FIX")) GTEST_SKIP(); @@ -707,9 +586,6 @@ TEST(AngleStyle, single) { if (test_config.skip_tests.count(test_info_->name())) GTEST_SKIP(); - // angle-spica test not compatible with pair zero - if (utils::strmatch(test_config.angle_style, "^spica")) GTEST_SKIP(); - LAMMPS::argv args = {"AngleStyle", "-log", "none", "-echo", "screen", "-nocite"}; // create a LAMMPS instance with standard settings to detect the number of atom types From ca8eb4fb68299f6007f11a4a6902a6699191bcce Mon Sep 17 00:00:00 2001 From: alphataubio Date: Sat, 8 Jun 2024 21:57:24 -0400 Subject: [PATCH 23/53] update angle spica test --- unittest/force-styles/test_angle_style.cpp | 12 +++++++++--- unittest/force-styles/tests/in.spica | 2 -- 2 files changed, 9 insertions(+), 5 deletions(-) diff --git a/unittest/force-styles/test_angle_style.cpp b/unittest/force-styles/test_angle_style.cpp index 010fabd6e2..afee85d263 100644 --- a/unittest/force-styles/test_angle_style.cpp +++ b/unittest/force-styles/test_angle_style.cpp @@ -138,8 +138,9 @@ LAMMPS *init_lammps(LAMMPS::argv &args, const TestConfig &cfg, const bool newton } command("run 0 post no"); + command("variable write_data_pair index ii"); command("write_restart " + cfg.basename + ".restart"); - command("write_data " + cfg.basename + ".data"); + command("write_data " + cfg.basename + ".data pair ${write_data_pair}"); command("write_coeff " + cfg.basename + "-coeffs.in"); return lmp; @@ -644,8 +645,13 @@ TEST(AngleStyle, single) "extra/angle/per/atom 2 extra/special/per/atom 2", nangletypes)); - command("pair_style zero 8.0"); - command("pair_coeff * *"); + if (utils::strmatch(test_config.angle_style, "spica")) { + command("pair_style lj/spica 8.0"); + command("pair_coeff * * lj9_6 0.02 2.5"); + } else { + command("pair_style zero 8.0"); + command("pair_coeff * *"); + } command("angle_style " + test_config.angle_style); Angle *angle = lmp->force->angle; diff --git a/unittest/force-styles/tests/in.spica b/unittest/force-styles/tests/in.spica index 1a80b2aac9..6739409759 100644 --- a/unittest/force-styles/tests/in.spica +++ b/unittest/force-styles/tests/in.spica @@ -13,8 +13,6 @@ variable dihedral_style index zero variable improper_style index zero variable t_target index 100.0 -echo both - atom_style full atom_modify map array neigh_modify delay 2 every 2 check no From 1349d7632e7a7cb0f483bde4e41bd5b935c913cd Mon Sep 17 00:00:00 2001 From: Axel Kohlmeyer Date: Sat, 22 Jun 2024 20:26:45 -0400 Subject: [PATCH 24/53] flag KOKKOS support for added styles in commands lists --- doc/src/Commands_bond.rst | 2 +- doc/src/Commands_pair.rst | 2 +- 2 files changed, 2 insertions(+), 2 deletions(-) diff --git a/doc/src/Commands_bond.rst b/doc/src/Commands_bond.rst index fcd725d787..9558735858 100644 --- a/doc/src/Commands_bond.rst +++ b/doc/src/Commands_bond.rst @@ -100,7 +100,7 @@ OPT. * :doc:`mesocnt ` * :doc:`mm3 ` * :doc:`quartic (o) ` - * :doc:`spica (o) ` + * :doc:`spica (ko) ` * :doc:`table (o) ` .. _dihedral: diff --git a/doc/src/Commands_pair.rst b/doc/src/Commands_pair.rst index 514785c15c..cd0ada6a4a 100644 --- a/doc/src/Commands_pair.rst +++ b/doc/src/Commands_pair.rst @@ -190,7 +190,7 @@ OPT. * :doc:`lj/mdf ` * :doc:`lj/relres (o) ` * :doc:`lj/spica (gko) ` - * :doc:`lj/spica/coul/long (go) ` + * :doc:`lj/spica/coul/long (gko) ` * :doc:`lj/spica/coul/msm (o) ` * :doc:`lj/sf/dipole/sf (go) ` * :doc:`lj/smooth (go) ` From 7e7f3c08f4ffaf1944d900eb4f18a64ffb54fef5 Mon Sep 17 00:00:00 2001 From: Axel Kohlmeyer Date: Sat, 22 Jun 2024 20:29:26 -0400 Subject: [PATCH 25/53] make check more specific but accelerator compatible --- unittest/force-styles/test_angle_style.cpp | 2 +- 1 file changed, 1 insertion(+), 1 deletion(-) diff --git a/unittest/force-styles/test_angle_style.cpp b/unittest/force-styles/test_angle_style.cpp index afee85d263..ecb6c44c71 100644 --- a/unittest/force-styles/test_angle_style.cpp +++ b/unittest/force-styles/test_angle_style.cpp @@ -645,7 +645,7 @@ TEST(AngleStyle, single) "extra/angle/per/atom 2 extra/special/per/atom 2", nangletypes)); - if (utils::strmatch(test_config.angle_style, "spica")) { + if (utils::strmatch(test_config.angle_style, "^spica")) { command("pair_style lj/spica 8.0"); command("pair_coeff * * lj9_6 0.02 2.5"); } else { From 5207b93fd8a1d0d54f9100d4a43b0ebbf35cd36e Mon Sep 17 00:00:00 2001 From: Axel Kohlmeyer Date: Sat, 22 Jun 2024 20:33:44 -0400 Subject: [PATCH 26/53] small update for consistency --- unittest/force-styles/tests/angle-spica.yaml | 8 ++++++-- 1 file changed, 6 insertions(+), 2 deletions(-) diff --git a/unittest/force-styles/tests/angle-spica.yaml b/unittest/force-styles/tests/angle-spica.yaml index 7654be0345..7f88553c70 100644 --- a/unittest/force-styles/tests/angle-spica.yaml +++ b/unittest/force-styles/tests/angle-spica.yaml @@ -1,6 +1,6 @@ --- lammps_version: 7 Feb 2024 -tags: generated +tags: date_generated: Wed Jun 5 18:31:11 2024 epsilon: 1e-12 skip_tests: @@ -14,7 +14,11 @@ post_commands: ! | pair_style lj/spica 8.0 input_file: in.spica angle_style: spica -angle_coeff: ! "1 33.5 110.1 \n2 46.1 111.3 \n3 40.0 120.0 \n4 33.0 108.5 \n" +angle_coeff: ! | + 1 33.5 110.1 + 2 46.1 111.3 + 3 40.0 120.0 + 4 33.0 108.5 equilibrium: 4 1.9216075064457565 1.9425514574696887 2.0943951023931953 1.8936822384138474 extract: ! "" natoms: 29 From 21a42c1304ee9534bfd18b09cee8f4b51622d8a4 Mon Sep 17 00:00:00 2001 From: Stan Gerald Moore Date: Mon, 24 Jun 2024 14:08:47 -0600 Subject: [PATCH 27/53] Small cleanup --- src/KOKKOS/angle_spica_kokkos.cpp | 5 +---- src/KOKKOS/pair_lj_spica_coul_long_kokkos.cpp | 22 ++----------------- 2 files changed, 3 insertions(+), 24 deletions(-) diff --git a/src/KOKKOS/angle_spica_kokkos.cpp b/src/KOKKOS/angle_spica_kokkos.cpp index 25cbc1dced..b36923e8b1 100644 --- a/src/KOKKOS/angle_spica_kokkos.cpp +++ b/src/KOKKOS/angle_spica_kokkos.cpp @@ -84,11 +84,8 @@ void AngleSPICAKokkos::compute(int eflag_in, int vflag_in) d_vatom = k_vatom.template view(); } - //atomKK->sync(execution_space,datamask_read); k_k.template sync(); k_theta0.template sync(); - // if (eflag || vflag) atomKK->modified(execution_space,datamask_modify); - // else atomKK->modified(execution_space,F_MASK); x = atomKK->k_x.template view(); f = atomKK->k_f.template view(); @@ -244,7 +241,6 @@ void AngleSPICAKokkos::operator()(TagAngleSPICACompute::ev_tally13(EV_FLOAT &ev, const int i, const i } } } + /* ---------------------------------------------------------------------- */ namespace LAMMPS_NS { diff --git a/src/KOKKOS/pair_lj_spica_coul_long_kokkos.cpp b/src/KOKKOS/pair_lj_spica_coul_long_kokkos.cpp index 37cbe7d17f..860055b62b 100644 --- a/src/KOKKOS/pair_lj_spica_coul_long_kokkos.cpp +++ b/src/KOKKOS/pair_lj_spica_coul_long_kokkos.cpp @@ -75,7 +75,6 @@ void PairLJSPICACoulLongKokkos::compute(int eflag_in, int vflag_in) eflag = eflag_in; vflag = vflag_in; - if (neighflag == FULL) no_virial_fdotr_compute = 1; ev_init(eflag,vflag,0); @@ -119,11 +118,8 @@ void PairLJSPICACoulLongKokkos::compute(int eflag_in, int vflag_in) // loop over neighbors of my atoms - // FIXME: taken from pair_lj_charmmfsw_coul_long, is it needed ??? copymode = 1; - //EV_FLOAT ev = pair_compute,void >(this,(NeighListKokkos*)list); - EV_FLOAT ev; if (ncoultablebits) ev = pair_compute,CoulLongTable<1> > @@ -132,7 +128,7 @@ void PairLJSPICACoulLongKokkos::compute(int eflag_in, int vflag_in) ev = pair_compute,CoulLongTable<0> > (this,(NeighListKokkos*)list); - if (eflag) { + if (eflag_global) { eng_vdwl += ev.evdwl; eng_coul += ev.ecoul; } @@ -158,6 +154,7 @@ void PairLJSPICACoulLongKokkos::compute(int eflag_in, int vflag_in) if (vflag_fdotr) pair_virial_fdotr_compute(this); + copymode = 0; } /* ---------------------------------------------------------------------- @@ -208,7 +205,6 @@ compute_fpair(const F_FLOAT& rsq, const int& i, const int&j, const int& itype, c return a* ( lj_1*r6inv*b - lj_2 * r2inv); } - /* ---------------------------------------------------------------------- compute pair potential energy between atoms i and j ---------------------------------------------------------------------- */ @@ -325,11 +321,8 @@ compute_fcoul(const F_FLOAT& rsq, const int& /*i*/, const int&j, return forcecoul*rinv*rinv; } - - } - /* ---------------------------------------------------------------------- compute coulomb pair potential energy between atoms i and j ------------------------------------------------------------------------- */ @@ -366,8 +359,6 @@ compute_ecoul(const F_FLOAT& rsq, const int& /*i*/, const int&j, } } - - /* ---------------------------------------------------------------------- allocate all arrays ------------------------------------------------------------------------- */ @@ -403,12 +394,10 @@ void PairLJSPICACoulLongKokkos::settings(int narg, char **arg) PairLJSPICACoulLong::settings(1,arg); } - /* ---------------------------------------------------------------------- init tables ------------------------------------------------------------------------- */ - template void PairLJSPICACoulLongKokkos::init_tables(double cut_coul, double *cut_respa) { @@ -512,8 +501,6 @@ void PairLJSPICACoulLongKokkos::init_tables(double cut_coul, double } } - - /* ---------------------------------------------------------------------- init specific to this pair style ------------------------------------------------------------------------- */ @@ -523,9 +510,6 @@ void PairLJSPICACoulLongKokkos::init_style() { PairLJSPICACoulLong::init_style(); - //Kokkos::deep_copy(d_cut_ljsq,cut_ljsq); - //Kokkos::deep_copy(d_cut_coulsq,cut_coulsq); - // error if rRESPA with inner levels if (update->whichflag == 1 && utils::strmatch(update->integrate_style,"^respa")) { @@ -581,8 +565,6 @@ double PairLJSPICACoulLongKokkos::init_one(int i, int j) return cutone; } - - namespace LAMMPS_NS { template class PairLJSPICACoulLongKokkos; #ifdef LMP_KOKKOS_GPU From 43bace67481b259978929e94ea709fc06898ced7 Mon Sep 17 00:00:00 2001 From: Stan Moore Date: Mon, 24 Jun 2024 15:16:37 -0600 Subject: [PATCH 28/53] Fix typo --- src/KOKKOS/Install.sh | 4 ++-- 1 file changed, 2 insertions(+), 2 deletions(-) diff --git a/src/KOKKOS/Install.sh b/src/KOKKOS/Install.sh index 62fa0d1cec..ed1e093642 100755 --- a/src/KOKKOS/Install.sh +++ b/src/KOKKOS/Install.sh @@ -346,8 +346,8 @@ action pair_lj_gromacs_coul_gromacs_kokkos.cpp pair_lj_gromacs_coul_gromacs.cpp action pair_lj_gromacs_coul_gromacs_kokkos.h pair_lj_gromacs_coul_gromacs.h action pair_lj_gromacs_kokkos.cpp pair_lj_gromacs.cpp action pair_lj_gromacs_kokkos.h pair_lj_gromacs.h -action pair_lj_spica_coul_long_kokkos.cpp pair_lj_coul_long_spica.cpp -action pair_lj_spica_coul_long_kokkos.h pair_lj_coul_long_spica.h +action pair_lj_spica_coul_long_kokkos.cpp pair_lj_spica_coul_long.cpp +action pair_lj_spica_coul_long_kokkos.h pair_lj_spica_coul_long.h action pair_lj_spica_kokkos.cpp pair_lj_spica.cpp action pair_lj_spica_kokkos.h pair_lj_spica.h action pair_meam_kokkos.cpp pair_meam.cpp From 5442446460131bfed3b19bf86501f112ddf60db1 Mon Sep 17 00:00:00 2001 From: alphataubio Date: Mon, 24 Jun 2024 17:44:07 -0400 Subject: [PATCH 29/53] remove commented out code --- src/KOKKOS/pair_lj_spica_coul_long_kokkos.cpp | 66 ------------------- src/KOKKOS/pair_lj_spica_kokkos.cpp | 28 -------- 2 files changed, 94 deletions(-) diff --git a/src/KOKKOS/pair_lj_spica_coul_long_kokkos.cpp b/src/KOKKOS/pair_lj_spica_coul_long_kokkos.cpp index 860055b62b..1f7573836a 100644 --- a/src/KOKKOS/pair_lj_spica_coul_long_kokkos.cpp +++ b/src/KOKKOS/pair_lj_spica_coul_long_kokkos.cpp @@ -174,30 +174,6 @@ compute_fpair(const F_FLOAT& rsq, const int& i, const int&j, const int& itype, c const F_FLOAT lj_1 = (STACKPARAMS?m_params[itype][jtype].lj1:params(itype,jtype).lj1); const F_FLOAT lj_2 = (STACKPARAMS?m_params[itype][jtype].lj2:params(itype,jtype).lj2); - /*if (ljt == LJ12_4) { - - const F_FLOAT r4inv=r2inv*r2inv; - return r4inv*(lj_1*r4inv*r4inv - lj_2) * r2inv; - - } else if (ljt == LJ9_6) { - - const F_FLOAT r3inv = r2inv*sqrt(r2inv); - const F_FLOAT r6inv = r3inv*r3inv; - return r6inv*(lj_1*r3inv - lj_2) * r2inv; - - } else if (ljt == LJ12_6) { - - const double r6inv = r2inv*r2inv*r2inv; - return r6inv*(lj_1*r6inv - lj_2) * r2inv; - - } else if (ljt == LJ12_5) { - - const F_FLOAT r5inv = r2inv*r2inv*sqrt(r2inv); - const F_FLOAT r7inv = r5inv*r2inv; - return r5inv*(lj_1*r7inv - lj_2) * r2inv; - - } - if (ljt!=LJ12_4 && ljt!=LJ9_6 && ljt!=LJ12_6 && ljt!=LJ12_5) return 0.0;*/ const F_FLOAT r4inv=r2inv*r2inv; const F_FLOAT r6inv=r2inv*r4inv; const F_FLOAT a = ljt==LJ12_4?r4inv:(ljt==LJ12_5?r4inv*sqrt(r2inv):r6inv); @@ -225,18 +201,14 @@ compute_evdwl(const F_FLOAT& rsq, const int& i, const int&j, const int& itype, c if (ljt == LJ12_4) { const F_FLOAT r4inv=r2inv*r2inv; - return r4inv*(lj_3*r4inv*r4inv - lj_4) - offset; - } else if (ljt == LJ9_6) { const F_FLOAT r3inv = r2inv*sqrt(r2inv); const F_FLOAT r6inv = r3inv*r3inv; return r6inv*(lj_3*r3inv - lj_4) - offset; - } else if (ljt == LJ12_6) { const double r6inv = r2inv*r2inv*r2inv; return r6inv*(lj_3*r6inv - lj_4) - offset; - } else if (ljt == LJ12_5) { const F_FLOAT r5inv = r2inv*r2inv*sqrt(r2inv); const F_FLOAT r7inv = r5inv*r2inv; @@ -257,44 +229,6 @@ compute_fcoul(const F_FLOAT& rsq, const int& /*i*/, const int&j, const int& /*itype*/, const int& /*jtype*/, const F_FLOAT& factor_coul, const F_FLOAT& qtmp) const { -/* - - r2inv = 1.0 / rsq; - const int ljt = lj_type[itype][jtype]; - - if (rsq < cut_coulsq) { - if (!ncoultablebits || rsq <= tabinnersq) { - r = sqrt(rsq); - grij = g_ewald * r; - expm2 = exp(-grij * grij); - t = 1.0 / (1.0 + EWALD_P * grij); - erfc = t * (A1 + t * (A2 + t * (A3 + t * (A4 + t * A5)))) * expm2; - prefactor = qqrd2e * qtmp * q[j] / r; - forcecoul = prefactor * (erfc + EWALD_F * grij * expm2); - if (EFLAG) ecoul = prefactor * erfc; - if (factor_coul < 1.0) { - forcecoul -= (1.0 - factor_coul) * prefactor; - if (EFLAG) ecoul -= (1.0 - factor_coul) * prefactor; - } - } else { - union_int_float_t rsq_lookup; - rsq_lookup.f = rsq; - itable = rsq_lookup.i & ncoulmask; - itable >>= ncoulshiftbits; - fraction = (rsq_lookup.f - rtable[itable]) * drtable[itable]; - table = ftable[itable] + fraction * dftable[itable]; - forcecoul = qtmp * q[j] * table; - if (EFLAG) ecoul = qtmp * q[j] * (etable[itable] + fraction * detable[itable]); - if (factor_coul < 1.0) { - table = ctable[itable] + fraction * dctable[itable]; - prefactor = qtmp * q[j] * table; - forcecoul -= (1.0 - factor_coul) * prefactor; - if (EFLAG) ecoul -= (1.0 - factor_coul) * prefactor; - } - } - } -*/ - if (Specialisation::DoTable && rsq > tabinnersq) { union_int_float_t rsq_lookup; rsq_lookup.f = rsq; diff --git a/src/KOKKOS/pair_lj_spica_kokkos.cpp b/src/KOKKOS/pair_lj_spica_kokkos.cpp index a6a31b31a2..70376d1f63 100644 --- a/src/KOKKOS/pair_lj_spica_kokkos.cpp +++ b/src/KOKKOS/pair_lj_spica_kokkos.cpp @@ -147,30 +147,6 @@ compute_fpair(const F_FLOAT& rsq, const int& i, const int&j, const int& itype, c const F_FLOAT lj_1 = (STACKPARAMS?m_params[itype][jtype].lj1:params(itype,jtype).lj1); const F_FLOAT lj_2 = (STACKPARAMS?m_params[itype][jtype].lj2:params(itype,jtype).lj2); - /*if (ljt == LJ12_4) { - - const F_FLOAT r4inv=r2inv*r2inv; - return r4inv*(lj_1*r4inv*r4inv - lj_2) * r2inv; - - } else if (ljt == LJ9_6) { - - const F_FLOAT r3inv = r2inv*sqrt(r2inv); - const F_FLOAT r6inv = r3inv*r3inv; - return r6inv*(lj_1*r3inv - lj_2) * r2inv; - - } else if (ljt == LJ12_6) { - - const double r6inv = r2inv*r2inv*r2inv; - return r6inv*(lj_1*r6inv - lj_2) * r2inv; - - } else if (ljt == LJ12_5) { - - const F_FLOAT r5inv = r2inv*r2inv*sqrt(r2inv); - const F_FLOAT r7inv = r5inv*r2inv; - return r5inv*(lj_1*r7inv - lj_2) * r2inv; - - } - if (ljt!=LJ12_4 && ljt!=LJ9_6 && ljt!=LJ12_6 && ljt!=LJ12_5) return 0.0;*/ const F_FLOAT r4inv=r2inv*r2inv; const F_FLOAT r6inv=r2inv*r4inv; const F_FLOAT a = ljt==LJ12_4?r4inv:(ljt==LJ12_5?r4inv*sqrt(r2inv):r6inv); @@ -194,18 +170,14 @@ compute_evdwl(const F_FLOAT& rsq, const int& i, const int&j, const int& itype, c if (ljt == LJ12_4) { const F_FLOAT r4inv=r2inv*r2inv; - return r4inv*(lj_3*r4inv*r4inv - lj_4) - offset; - } else if (ljt == LJ9_6) { const F_FLOAT r3inv = r2inv*sqrt(r2inv); const F_FLOAT r6inv = r3inv*r3inv; return r6inv*(lj_3*r3inv - lj_4) - offset; - } else if (ljt == LJ12_6) { const double r6inv = r2inv*r2inv*r2inv; return r6inv*(lj_3*r6inv - lj_4) - offset; - } else if (ljt == LJ12_5) { const F_FLOAT r5inv = r2inv*r2inv*sqrt(r2inv); const F_FLOAT r7inv = r5inv*r2inv; From bf4aab68d353cd7bd54c0baa8f900aa87b584ad6 Mon Sep 17 00:00:00 2001 From: alphataubio Date: Mon, 24 Jun 2024 17:45:53 -0400 Subject: [PATCH 30/53] update sdk -> spica --- examples/PACKAGES/cgspica/sds-monolayer/in.sds-regular | 4 ++-- 1 file changed, 2 insertions(+), 2 deletions(-) diff --git a/examples/PACKAGES/cgspica/sds-monolayer/in.sds-regular b/examples/PACKAGES/cgspica/sds-monolayer/in.sds-regular index e64882aaa0..2f80847fe0 100644 --- a/examples/PACKAGES/cgspica/sds-monolayer/in.sds-regular +++ b/examples/PACKAGES/cgspica/sds-monolayer/in.sds-regular @@ -5,9 +5,9 @@ dimension 3 atom_style full processors * * 1 -pair_style lj/sdk/coul/long 15.0 # compatible with "lj/spica/coul/long" +pair_style lj/spica/coul/long 15.0 bond_style harmonic -angle_style sdk # compatible with "spica" +angle_style spica special_bonds lj/coul 0.0 0.0 1.0 read_data data.sds.gz From 2fc664d5da934f05b13a8a2e4117980f74dac964 Mon Sep 17 00:00:00 2001 From: alphataubio Date: Fri, 5 Jul 2024 16:21:43 -0400 Subject: [PATCH 31/53] added kokkos views --- src/KOKKOS/angle_spica_kokkos.cpp | 107 +++++++++++++++++++++++++----- src/KOKKOS/angle_spica_kokkos.h | 19 ++++-- 2 files changed, 101 insertions(+), 25 deletions(-) diff --git a/src/KOKKOS/angle_spica_kokkos.cpp b/src/KOKKOS/angle_spica_kokkos.cpp index b36923e8b1..b630d808e1 100644 --- a/src/KOKKOS/angle_spica_kokkos.cpp +++ b/src/KOKKOS/angle_spica_kokkos.cpp @@ -21,10 +21,13 @@ #include "atom_kokkos.h" #include "atom_masks.h" #include "comm.h" +#include "error.h" #include "force.h" #include "math_const.h" #include "memory_kokkos.h" #include "neighbor_kokkos.h" +#include "respa.h" +#include "update.h" #include "lj_spica_common.h" @@ -197,45 +200,45 @@ void AngleSPICAKokkos::operator()(TagAngleSPICAComputetype[i1]; - const int type3 = atom->type[i3]; + const int type1 = d_type[i1]; + const int type3 = d_type[i3]; f13=0.0; e13=0.0; - if (rsq3 < rminsq[type1][type3]) { - const int ljt = lj_type[type1][type3]; + if (rsq3 < d_rminsq(type1,type3)) { + const int ljt = d_lj_type(type1,type3); const double r2inv = 1.0/rsq3; if (ljt == LJ12_4) { const double r4inv=r2inv*r2inv; - f13 = r4inv*(lj1[type1][type3]*r4inv*r4inv - lj2[type1][type3]); - if (eflag) e13 = r4inv*(lj3[type1][type3]*r4inv*r4inv - lj4[type1][type3]); + f13 = r4inv*(d_lj1(type1,type3)*r4inv*r4inv - d_lj2(type1,type3)); + if (eflag) e13 = r4inv*(d_lj3(type1,type3)*r4inv*r4inv - d_lj4(type1,type3)); } else if (ljt == LJ9_6) { const double r3inv = r2inv*sqrt(r2inv); const double r6inv = r3inv*r3inv; - f13 = r6inv*(lj1[type1][type3]*r3inv - lj2[type1][type3]); - if (eflag) e13 = r6inv*(lj3[type1][type3]*r3inv - lj4[type1][type3]); + f13 = r6inv*(d_lj1(type1,type3)*r3inv - d_lj2(type1,type3)); + if (eflag) e13 = r6inv*(d_lj3(type1,type3)*r3inv - d_lj4(type1,type3)); } else if (ljt == LJ12_6) { const double r6inv = r2inv*r2inv*r2inv; - f13 = r6inv*(lj1[type1][type3]*r6inv - lj2[type1][type3]); - if (eflag) e13 = r6inv*(lj3[type1][type3]*r6inv - lj4[type1][type3]); + f13 = r6inv*(d_lj1(type1,type3)*r6inv - d_lj2(type1,type3)); + if (eflag) e13 = r6inv*(d_lj3(type1,type3)*r6inv - d_lj4(type1,type3)); } else if (ljt == LJ12_5) { const double r5inv = r2inv*r2inv*sqrt(r2inv); const double r7inv = r5inv*r2inv; - f13 = r5inv*(lj1[type1][type3]*r7inv - lj2[type1][type3]); - if (eflag) e13 = r5inv*(lj3[type1][type3]*r7inv - lj4[type1][type3]); + f13 = r5inv*(d_lj1(type1,type3)*r7inv - d_lj2(type1,type3)); + if (eflag) e13 = r5inv*(d_lj3(type1,type3)*r7inv - d_lj4(type1,type3)); } // make sure energy is 0.0 at the cutoff. - if (eflag) e13 -= emin[type1][type3]; + if (eflag) e13 -= d_emin(type1,type3); f13 *= r2inv; } @@ -305,16 +308,84 @@ void AngleSPICAKokkos::allocate() { AngleSPICA::allocate(); - int n = atom->nangletypes; - k_k = typename ArrayTypes::tdual_ffloat_1d("AngleSPICA::k",n+1); - k_theta0 = typename ArrayTypes::tdual_ffloat_1d("AngleSPICA::theta0",n+1); - k_repscale = typename ArrayTypes::tdual_ffloat_1d("AngleSPICA::repscale",n+1); - k_setflag = typename ArrayTypes::tdual_int_1d("AngleSPICA::setflag",n+1); + int nangletypes = atomKK->nangletypes; + k_k = typename ArrayTypes::tdual_ffloat_1d("AngleSPICA::k",nangletypes+1); + k_theta0 = typename ArrayTypes::tdual_ffloat_1d("AngleSPICA::theta0",nangletypes+1); + k_repscale = typename ArrayTypes::tdual_ffloat_1d("AngleSPICA::repscale",nangletypes+1); + k_setflag = typename ArrayTypes::tdual_int_1d("AngleSPICA::setflag",nangletypes+1); d_k = k_k.template view(); d_theta0 = k_theta0.template view(); d_repscale = k_repscale.template view(); d_setflag = k_setflag.template view(); + + int ntypes = atomKK->ntypes; + k_lj_type = typename ArrayTypes::tdual_int_2d("AngleSPICA::lj_type",ntypes+1,ntypes+1); + k_lj1 = typename ArrayTypes::tdual_ffloat_2d("AngleSPICA::lj1",ntypes+1,ntypes+1); + k_lj2 = typename ArrayTypes::tdual_ffloat_2d("AngleSPICA::lj2",ntypes+1,ntypes+1); + k_lj3 = typename ArrayTypes::tdual_ffloat_2d("AngleSPICA::lj3",ntypes+1,ntypes+1); + k_lj4 = typename ArrayTypes::tdual_ffloat_2d("AngleSPICA::lj4",ntypes+1,ntypes+1); + k_rminsq = typename ArrayTypes::tdual_ffloat_2d("AngleSPICA::rminsq",ntypes+1,ntypes+1); + k_emin = typename ArrayTypes::tdual_ffloat_2d("AngleSPICA::emin",ntypes+1,ntypes+1); + + d_lj_type = k_lj_type.template view(); + d_lj1 = k_lj1.template view(); + d_lj2 = k_lj2.template view(); + d_lj3 = k_lj3.template view(); + d_lj4 = k_lj4.template view(); + d_rminsq = k_rminsq.template view(); + d_emin = k_emin.template view(); + +} + +/* ---------------------------------------------------------------------- + init specific to this pair style +------------------------------------------------------------------------- */ + +template +void AngleSPICAKokkos::init_style() +{ + AngleSPICA::init_style(); + + // error if rRESPA with inner levels + + if (update->whichflag == 1 && utils::strmatch(update->integrate_style,"^respa")) { + int respa = 0; + if (((Respa *) update->integrate)->level_inner >= 0) respa = 1; + if (((Respa *) update->integrate)->level_middle >= 0) respa = 2; + if (respa) + error->all(FLERR,"Cannot use Kokkos pair style with rRESPA inner/middle"); + } + + d_type = atomKK->k_type.view(); + + int ntypes = atomKK->ntypes; + for (int i = 1; i <= ntypes; i++) + for (int j = 1; j <= ntypes; j++) { + k_lj_type.h_view(i,j) = lj_type[i][j]; + k_lj1.h_view(i,j) = lj1[i][j]; + k_lj2.h_view(i,j) = lj2[i][j]; + k_lj3.h_view(i,j) = lj3[i][j]; + k_lj4.h_view(i,j) = lj4[i][j]; + k_rminsq.h_view(i,j) = rminsq[i][j]; + k_emin.h_view(i,j) = emin[i][j]; + } + + k_lj_type.template modify(); + k_lj1.template modify(); + k_lj2.template modify(); + k_lj3.template modify(); + k_lj4.template modify(); + k_rminsq.template modify(); + k_emin.template modify(); + + k_lj_type.template sync(); + k_lj1.template sync(); + k_lj2.template sync(); + k_lj3.template sync(); + k_lj4.template sync(); + k_rminsq.template sync(); + k_emin.template sync(); } /* ---------------------------------------------------------------------- diff --git a/src/KOKKOS/angle_spica_kokkos.h b/src/KOKKOS/angle_spica_kokkos.h index 2a35d62e83..75c1010f08 100644 --- a/src/KOKKOS/angle_spica_kokkos.h +++ b/src/KOKKOS/angle_spica_kokkos.h @@ -42,6 +42,7 @@ class AngleSPICAKokkos : public AngleSPICA { ~AngleSPICAKokkos() override; void compute(int, int) override; void coeff(int, char **) override; + void init_style() override; void read_restart(FILE *) override; template @@ -80,16 +81,20 @@ class AngleSPICAKokkos : public AngleSPICA { int nlocal,newton_bond; int eflag,vflag; - typename ArrayTypes::tdual_ffloat_1d k_k; - typename ArrayTypes::tdual_ffloat_1d k_theta0; - typename ArrayTypes::tdual_ffloat_1d k_repscale; - typename ArrayTypes::tdual_int_1d k_setflag; + typename ArrayTypes::tdual_ffloat_1d k_k, k_theta0, k_repscale; + typename ArrayTypes::t_ffloat_1d d_k, d_theta0, d_repscale; - typename ArrayTypes::t_ffloat_1d d_k; - typename ArrayTypes::t_ffloat_1d d_theta0; - typename ArrayTypes::t_ffloat_1d d_repscale; + typename ArrayTypes::tdual_int_1d k_setflag; typename ArrayTypes::t_int_1d d_setflag; + typename ArrayTypes::t_int_1d d_type; + + typename ArrayTypes::tdual_int_2d k_lj_type; + typename ArrayTypes::t_int_2d d_lj_type; + + typename ArrayTypes::tdual_ffloat_2d k_lj1, k_lj2, k_lj3, k_lj4, k_rminsq, k_emin; + typename ArrayTypes::t_ffloat_2d d_lj1, d_lj2, d_lj3, d_lj4, d_rminsq, d_emin; + void allocate() override; }; From fecf38e11677d8e1f80625ba88b6646abbdf7d97 Mon Sep 17 00:00:00 2001 From: alphataubio Date: Sat, 6 Jul 2024 00:20:45 -0400 Subject: [PATCH 32/53] move d_type = atomKK->k_type.view() to compute() --- src/KOKKOS/angle_spica_kokkos.cpp | 3 +-- 1 file changed, 1 insertion(+), 2 deletions(-) diff --git a/src/KOKKOS/angle_spica_kokkos.cpp b/src/KOKKOS/angle_spica_kokkos.cpp index b630d808e1..c1b76ae14d 100644 --- a/src/KOKKOS/angle_spica_kokkos.cpp +++ b/src/KOKKOS/angle_spica_kokkos.cpp @@ -95,6 +95,7 @@ void AngleSPICAKokkos::compute(int eflag_in, int vflag_in) neighborKK->k_anglelist.template sync(); anglelist = neighborKK->k_anglelist.template view(); int nanglelist = neighborKK->nanglelist; + d_type = atomKK->k_type.view(); nlocal = atom->nlocal; newton_bond = force->newton_bond; @@ -357,8 +358,6 @@ void AngleSPICAKokkos::init_style() error->all(FLERR,"Cannot use Kokkos pair style with rRESPA inner/middle"); } - d_type = atomKK->k_type.view(); - int ntypes = atomKK->ntypes; for (int i = 1; i <= ntypes; i++) for (int j = 1; j <= ntypes; j++) { From c3f76dcc8103baba23b414b192648e5563364514 Mon Sep 17 00:00:00 2001 From: alphataubio Date: Sat, 6 Jul 2024 01:12:23 -0400 Subject: [PATCH 33/53] cleanup --- src/KOKKOS/angle_spica_kokkos.cpp | 22 +++++----------------- src/KOKKOS/angle_spica_kokkos.h | 9 +++------ 2 files changed, 8 insertions(+), 23 deletions(-) diff --git a/src/KOKKOS/angle_spica_kokkos.cpp b/src/KOKKOS/angle_spica_kokkos.cpp index c1b76ae14d..e423d1d0b5 100644 --- a/src/KOKKOS/angle_spica_kokkos.cpp +++ b/src/KOKKOS/angle_spica_kokkos.cpp @@ -47,7 +47,7 @@ AngleSPICAKokkos::AngleSPICAKokkos(LAMMPS *lmp) : AngleSPICA(lmp) atomKK = (AtomKokkos *) atom; neighborKK = (NeighborKokkos *) neighbor; execution_space = ExecutionSpaceFromDevice::space; - datamask_read = X_MASK | F_MASK | ENERGY_MASK | VIRIAL_MASK; + datamask_read = X_MASK | F_MASK | TYPE_MASK | ENERGY_MASK | VIRIAL_MASK; datamask_modify = F_MASK | ENERGY_MASK | VIRIAL_MASK; centroidstressflag = CENTROID_NOTAVAIL; @@ -95,7 +95,7 @@ void AngleSPICAKokkos::compute(int eflag_in, int vflag_in) neighborKK->k_anglelist.template sync(); anglelist = neighborKK->k_anglelist.template view(); int nanglelist = neighborKK->nanglelist; - d_type = atomKK->k_type.view(); + d_type = atomKK->k_type.template view(); nlocal = atom->nlocal; newton_bond = force->newton_bond; @@ -309,18 +309,14 @@ void AngleSPICAKokkos::allocate() { AngleSPICA::allocate(); - int nangletypes = atomKK->nangletypes; + int nangletypes = atom->nangletypes; k_k = typename ArrayTypes::tdual_ffloat_1d("AngleSPICA::k",nangletypes+1); k_theta0 = typename ArrayTypes::tdual_ffloat_1d("AngleSPICA::theta0",nangletypes+1); - k_repscale = typename ArrayTypes::tdual_ffloat_1d("AngleSPICA::repscale",nangletypes+1); - k_setflag = typename ArrayTypes::tdual_int_1d("AngleSPICA::setflag",nangletypes+1); d_k = k_k.template view(); d_theta0 = k_theta0.template view(); - d_repscale = k_repscale.template view(); - d_setflag = k_setflag.template view(); - int ntypes = atomKK->ntypes; + int ntypes = atom->ntypes; k_lj_type = typename ArrayTypes::tdual_int_2d("AngleSPICA::lj_type",ntypes+1,ntypes+1); k_lj1 = typename ArrayTypes::tdual_ffloat_2d("AngleSPICA::lj1",ntypes+1,ntypes+1); k_lj2 = typename ArrayTypes::tdual_ffloat_2d("AngleSPICA::lj2",ntypes+1,ntypes+1); @@ -358,7 +354,7 @@ void AngleSPICAKokkos::init_style() error->all(FLERR,"Cannot use Kokkos pair style with rRESPA inner/middle"); } - int ntypes = atomKK->ntypes; + int ntypes = atom->ntypes; for (int i = 1; i <= ntypes; i++) for (int j = 1; j <= ntypes; j++) { k_lj_type.h_view(i,j) = lj_type[i][j]; @@ -400,14 +396,10 @@ void AngleSPICAKokkos::coeff(int narg, char **arg) for (int i = 1; i <= n; i++) { k_k.h_view[i] = k[i]; k_theta0.h_view[i] = theta0[i]; - k_repscale.h_view[i] = repscale[i]; - k_setflag.h_view[i] = setflag[i]; } k_k.template modify(); k_theta0.template modify(); - k_repscale.template modify(); - k_setflag.template modify(); } /* ---------------------------------------------------------------------- @@ -423,14 +415,10 @@ void AngleSPICAKokkos::read_restart(FILE *fp) for (int i = 1; i <= n; i++) { k_k.h_view[i] = k[i]; k_theta0.h_view[i] = theta0[i]; - k_repscale.h_view[i] = repscale[i]; - k_setflag.h_view[i] = setflag[i]; } k_k.template modify(); k_theta0.template modify(); - k_repscale.template modify(); - k_setflag.template modify(); } /* ---------------------------------------------------------------------- diff --git a/src/KOKKOS/angle_spica_kokkos.h b/src/KOKKOS/angle_spica_kokkos.h index 75c1010f08..4670bdabf0 100644 --- a/src/KOKKOS/angle_spica_kokkos.h +++ b/src/KOKKOS/angle_spica_kokkos.h @@ -81,13 +81,10 @@ class AngleSPICAKokkos : public AngleSPICA { int nlocal,newton_bond; int eflag,vflag; - typename ArrayTypes::tdual_ffloat_1d k_k, k_theta0, k_repscale; - typename ArrayTypes::t_ffloat_1d d_k, d_theta0, d_repscale; - - typename ArrayTypes::tdual_int_1d k_setflag; - typename ArrayTypes::t_int_1d d_setflag; - typename ArrayTypes::t_int_1d d_type; + + typename ArrayTypes::tdual_ffloat_1d k_k, k_theta0; + typename ArrayTypes::t_ffloat_1d d_k, d_theta0; typename ArrayTypes::tdual_int_2d k_lj_type; typename ArrayTypes::t_int_2d d_lj_type; From 62ac8d0ab38da52e95105f7c55bb6c89022f177e Mon Sep 17 00:00:00 2001 From: alphataubio Date: Sun, 7 Jul 2024 02:59:43 -0400 Subject: [PATCH 34/53] fixes --- .../cgspica/sds-monolayer/in.sds-regular | 2 +- src/KOKKOS/angle_spica_kokkos.cpp | 37 ++++++++++++++----- src/KOKKOS/angle_spica_kokkos.h | 9 +++-- 3 files changed, 34 insertions(+), 14 deletions(-) diff --git a/examples/PACKAGES/cgspica/sds-monolayer/in.sds-regular b/examples/PACKAGES/cgspica/sds-monolayer/in.sds-regular index 2f80847fe0..fef6b80eca 100644 --- a/examples/PACKAGES/cgspica/sds-monolayer/in.sds-regular +++ b/examples/PACKAGES/cgspica/sds-monolayer/in.sds-regular @@ -5,7 +5,7 @@ dimension 3 atom_style full processors * * 1 -pair_style lj/spica/coul/long 15.0 +pair_style lj/spica/coul/long 15.0 bond_style harmonic angle_style spica special_bonds lj/coul 0.0 0.0 1.0 diff --git a/src/KOKKOS/angle_spica_kokkos.cpp b/src/KOKKOS/angle_spica_kokkos.cpp index e423d1d0b5..782517e58a 100644 --- a/src/KOKKOS/angle_spica_kokkos.cpp +++ b/src/KOKKOS/angle_spica_kokkos.cpp @@ -87,14 +87,27 @@ void AngleSPICAKokkos::compute(int eflag_in, int vflag_in) d_vatom = k_vatom.template view(); } + atomKK->sync(execution_space,datamask_read); k_k.template sync(); k_theta0.template sync(); + k_repscale.template sync(); + k_lj_type.template sync(); + k_lj1.template sync(); + k_lj2.template sync(); + k_lj3.template sync(); + k_lj4.template sync(); + k_rminsq.template sync(); + k_emin.template sync(); + + if (eflag || vflag) atomKK->modified(execution_space,datamask_modify); + else atomKK->modified(execution_space,F_MASK); x = atomKK->k_x.template view(); f = atomKK->k_f.template view(); neighborKK->k_anglelist.template sync(); anglelist = neighborKK->k_anglelist.template view(); int nanglelist = neighborKK->nanglelist; + atomKK->k_type.template sync(); d_type = atomKK->k_type.template view(); nlocal = atom->nlocal; newton_bond = force->newton_bond; @@ -312,9 +325,13 @@ void AngleSPICAKokkos::allocate() int nangletypes = atom->nangletypes; k_k = typename ArrayTypes::tdual_ffloat_1d("AngleSPICA::k",nangletypes+1); k_theta0 = typename ArrayTypes::tdual_ffloat_1d("AngleSPICA::theta0",nangletypes+1); + k_repscale = typename ArrayTypes::tdual_ffloat_1d("AngleSPICA::repscale",nangletypes+1); + k_setflag = typename ArrayTypes::tdual_int_1d("AngleSPICA::setflag",nangletypes+1); d_k = k_k.template view(); d_theta0 = k_theta0.template view(); + d_repscale = k_repscale.template view(); + d_setflag = k_setflag.template view(); int ntypes = atom->ntypes; k_lj_type = typename ArrayTypes::tdual_int_2d("AngleSPICA::lj_type",ntypes+1,ntypes+1); @@ -332,7 +349,6 @@ void AngleSPICAKokkos::allocate() d_lj4 = k_lj4.template view(); d_rminsq = k_rminsq.template view(); d_emin = k_emin.template view(); - } /* ---------------------------------------------------------------------- @@ -373,14 +389,6 @@ void AngleSPICAKokkos::init_style() k_lj4.template modify(); k_rminsq.template modify(); k_emin.template modify(); - - k_lj_type.template sync(); - k_lj1.template sync(); - k_lj2.template sync(); - k_lj3.template sync(); - k_lj4.template sync(); - k_rminsq.template sync(); - k_emin.template sync(); } /* ---------------------------------------------------------------------- @@ -396,10 +404,17 @@ void AngleSPICAKokkos::coeff(int narg, char **arg) for (int i = 1; i <= n; i++) { k_k.h_view[i] = k[i]; k_theta0.h_view[i] = theta0[i]; + k_repscale.h_view[i] = repscale[i]; + k_setflag.h_view[i] = setflag[i]; } k_k.template modify(); k_theta0.template modify(); + k_repscale.template modify(); + k_setflag.template modify(); + + Kokkos::printf("*** AngleSPICAKokkos::coeff\n"); + } /* ---------------------------------------------------------------------- @@ -415,10 +430,14 @@ void AngleSPICAKokkos::read_restart(FILE *fp) for (int i = 1; i <= n; i++) { k_k.h_view[i] = k[i]; k_theta0.h_view[i] = theta0[i]; + k_repscale.h_view[i] = repscale[i]; + k_setflag.h_view[i] = setflag[i]; } k_k.template modify(); k_theta0.template modify(); + k_repscale.template modify(); + k_setflag.template modify(); } /* ---------------------------------------------------------------------- diff --git a/src/KOKKOS/angle_spica_kokkos.h b/src/KOKKOS/angle_spica_kokkos.h index 4670bdabf0..4865c684a2 100644 --- a/src/KOKKOS/angle_spica_kokkos.h +++ b/src/KOKKOS/angle_spica_kokkos.h @@ -81,10 +81,11 @@ class AngleSPICAKokkos : public AngleSPICA { int nlocal,newton_bond; int eflag,vflag; - typename ArrayTypes::t_int_1d d_type; - - typename ArrayTypes::tdual_ffloat_1d k_k, k_theta0; - typename ArrayTypes::t_ffloat_1d d_k, d_theta0; + typename ArrayTypes::tdual_int_1d k_setflag; + typename ArrayTypes::t_int_1d d_setflag, d_type; + + typename ArrayTypes::tdual_ffloat_1d k_k, k_theta0, k_repscale; + typename ArrayTypes::t_ffloat_1d d_k, d_theta0, d_repscale; typename ArrayTypes::tdual_int_2d k_lj_type; typename ArrayTypes::t_int_2d d_lj_type; From 68231e9ba4cd0a1c05c89307c55e7f7d6be51f9f Mon Sep 17 00:00:00 2001 From: alphataubio Date: Sun, 7 Jul 2024 05:49:03 -0400 Subject: [PATCH 35/53] minor formatting changes --- src/KOKKOS/angle_spica_kokkos.cpp | 2 +- src/KOKKOS/pair_lj_spica_coul_long_kokkos.cpp | 10 +++++++--- src/KOKKOS/pair_lj_spica_kokkos.cpp | 3 --- 3 files changed, 8 insertions(+), 7 deletions(-) diff --git a/src/KOKKOS/angle_spica_kokkos.cpp b/src/KOKKOS/angle_spica_kokkos.cpp index 782517e58a..227307c26f 100644 --- a/src/KOKKOS/angle_spica_kokkos.cpp +++ b/src/KOKKOS/angle_spica_kokkos.cpp @@ -371,7 +371,7 @@ void AngleSPICAKokkos::init_style() } int ntypes = atom->ntypes; - for (int i = 1; i <= ntypes; i++) + for (int i = 1; i <= ntypes; i++) { for (int j = 1; j <= ntypes; j++) { k_lj_type.h_view(i,j) = lj_type[i][j]; k_lj1.h_view(i,j) = lj1[i][j]; diff --git a/src/KOKKOS/pair_lj_spica_coul_long_kokkos.cpp b/src/KOKKOS/pair_lj_spica_coul_long_kokkos.cpp index 1f7573836a..3a2271516e 100644 --- a/src/KOKKOS/pair_lj_spica_coul_long_kokkos.cpp +++ b/src/KOKKOS/pair_lj_spica_coul_long_kokkos.cpp @@ -12,6 +12,10 @@ See the README file in the top-level LAMMPS directory. ------------------------------------------------------------------------- */ +/* ---------------------------------------------------------------------- + Contributing author: Mitch Murphy (alphataubio@gmail.com) +------------------------------------------------------------------------- */ + #include "pair_lj_spica_coul_long_kokkos.h" #include "atom_kokkos.h" @@ -101,20 +105,21 @@ void PairLJSPICACoulLongKokkos::compute(int eflag_in, int vflag_in) x = atomKK->k_x.view(); c_x = atomKK->k_x.view(); f = atomKK->k_f.view(); - q = atomKK->k_q.view(); type = atomKK->k_type.view(); nlocal = atom->nlocal; nall = atom->nlocal + atom->nghost; + newton_pair = force->newton_pair; special_lj[0] = force->special_lj[0]; special_lj[1] = force->special_lj[1]; special_lj[2] = force->special_lj[2]; special_lj[3] = force->special_lj[3]; + + q = atomKK->k_q.view(); special_coul[0] = force->special_coul[0]; special_coul[1] = force->special_coul[1]; special_coul[2] = force->special_coul[2]; special_coul[3] = force->special_coul[3]; qqrd2e = force->qqrd2e; - newton_pair = force->newton_pair; // loop over neighbors of my atoms @@ -303,7 +308,6 @@ void PairLJSPICACoulLongKokkos::allocate() PairLJSPICACoulLong::allocate(); int n = atom->ntypes; - memory->destroy(cutsq); memoryKK->create_kokkos(k_cutsq,cutsq,n+1,n+1,"pair:cutsq"); d_cutsq = k_cutsq.template view(); diff --git a/src/KOKKOS/pair_lj_spica_kokkos.cpp b/src/KOKKOS/pair_lj_spica_kokkos.cpp index 70376d1f63..872aed86ac 100644 --- a/src/KOKKOS/pair_lj_spica_kokkos.cpp +++ b/src/KOKKOS/pair_lj_spica_kokkos.cpp @@ -70,7 +70,6 @@ void PairLJSPICAKokkos::compute(int eflag_in, int vflag_in) eflag = eflag_in; vflag = vflag_in; - if (neighflag == FULL) no_virial_fdotr_compute = 1; ev_init(eflag,vflag,0); @@ -273,8 +272,6 @@ double PairLJSPICAKokkos::init_one(int i, int j) return cutone; } - - namespace LAMMPS_NS { template class PairLJSPICAKokkos; #ifdef LMP_KOKKOS_GPU From 2459b7e9750ac39095ce6accc86150cb71708af0 Mon Sep 17 00:00:00 2001 From: alphataubio Date: Sun, 7 Jul 2024 05:58:27 -0400 Subject: [PATCH 36/53] oops --- src/KOKKOS/angle_spica_kokkos.cpp | 1 + 1 file changed, 1 insertion(+) diff --git a/src/KOKKOS/angle_spica_kokkos.cpp b/src/KOKKOS/angle_spica_kokkos.cpp index 227307c26f..0e89c13967 100644 --- a/src/KOKKOS/angle_spica_kokkos.cpp +++ b/src/KOKKOS/angle_spica_kokkos.cpp @@ -380,6 +380,7 @@ void AngleSPICAKokkos::init_style() k_lj4.h_view(i,j) = lj4[i][j]; k_rminsq.h_view(i,j) = rminsq[i][j]; k_emin.h_view(i,j) = emin[i][j]; + } } k_lj_type.template modify(); From bac8885739a0cd9431c3417704973d96e0208874 Mon Sep 17 00:00:00 2001 From: alphataubio Date: Sun, 7 Jul 2024 06:19:42 -0400 Subject: [PATCH 37/53] minor changes --- src/KOKKOS/pair_lj_spica_coul_long_kokkos.cpp | 1 - src/KOKKOS/pair_lj_spica_kokkos.cpp | 11 +++++++++++ 2 files changed, 11 insertions(+), 1 deletion(-) diff --git a/src/KOKKOS/pair_lj_spica_coul_long_kokkos.cpp b/src/KOKKOS/pair_lj_spica_coul_long_kokkos.cpp index 3a2271516e..039f4eba0c 100644 --- a/src/KOKKOS/pair_lj_spica_coul_long_kokkos.cpp +++ b/src/KOKKOS/pair_lj_spica_coul_long_kokkos.cpp @@ -26,7 +26,6 @@ #include "force.h" #include "kokkos.h" #include "memory_kokkos.h" -#include "neigh_list.h" #include "neigh_request.h" #include "neighbor.h" #include "respa.h" diff --git a/src/KOKKOS/pair_lj_spica_kokkos.cpp b/src/KOKKOS/pair_lj_spica_kokkos.cpp index 872aed86ac..aa81911e9b 100644 --- a/src/KOKKOS/pair_lj_spica_kokkos.cpp +++ b/src/KOKKOS/pair_lj_spica_kokkos.cpp @@ -107,6 +107,8 @@ void PairLJSPICAKokkos::compute(int eflag_in, int vflag_in) // loop over neighbors of my atoms + copymode = 1; + EV_FLOAT ev = pair_compute,void >(this,(NeighListKokkos*)list); if (eflag) eng_vdwl += ev.evdwl; @@ -131,8 +133,13 @@ void PairLJSPICAKokkos::compute(int eflag_in, int vflag_in) if (vflag_fdotr) pair_virial_fdotr_compute(this); + copymode = 0; } +/* ---------------------------------------------------------------------- + compute pair force between atoms i and j + ---------------------------------------------------------------------- */ + template template KOKKOS_INLINE_FUNCTION @@ -153,6 +160,10 @@ compute_fpair(const F_FLOAT& rsq, const int& i, const int&j, const int& itype, c return a* ( lj_1*r6inv*b - lj_2 * r2inv); } +/* ---------------------------------------------------------------------- + compute pair potential energy between atoms i and j + ---------------------------------------------------------------------- */ + template template KOKKOS_INLINE_FUNCTION From 2cb3cb3323e4b99a9f202c3bce5984bed2208755 Mon Sep 17 00:00:00 2001 From: alphataubio Date: Sun, 7 Jul 2024 11:04:11 -0400 Subject: [PATCH 38/53] merging charmmfsw properly into spica (1st try) --- src/KOKKOS/pair_lj_spica_coul_long_kokkos.cpp | 17 ++++++++++------- src/KOKKOS/pair_lj_spica_coul_long_kokkos.h | 14 ++++++++------ 2 files changed, 18 insertions(+), 13 deletions(-) diff --git a/src/KOKKOS/pair_lj_spica_coul_long_kokkos.cpp b/src/KOKKOS/pair_lj_spica_coul_long_kokkos.cpp index 039f4eba0c..d833914e4e 100644 --- a/src/KOKKOS/pair_lj_spica_coul_long_kokkos.cpp +++ b/src/KOKKOS/pair_lj_spica_coul_long_kokkos.cpp @@ -65,8 +65,8 @@ PairLJSPICACoulLongKokkos::~PairLJSPICACoulLongKokkos() memoryKK->destroy_kokkos(k_eatom,eatom); memoryKK->destroy_kokkos(k_vatom,vatom); memoryKK->destroy_kokkos(k_cutsq,cutsq); - memoryKK->destroy_kokkos(k_cut_lj,cut_lj); - memoryKK->destroy_kokkos(k_cut_ljsq,cut_ljsq); + //memoryKK->destroy_kokkos(k_cut_lj,cut_lj); + //memoryKK->destroy_kokkos(k_cut_ljsq,cut_ljsq); } } @@ -311,9 +311,9 @@ void PairLJSPICACoulLongKokkos::allocate() memoryKK->create_kokkos(k_cutsq,cutsq,n+1,n+1,"pair:cutsq"); d_cutsq = k_cutsq.template view(); - d_cut_lj = typename AT::t_ffloat_2d("pair:cut_lj",n+1,n+1); - d_cut_ljsq = typename AT::t_ffloat_2d("pair:cut_ljsq",n+1,n+1); - d_cut_coulsq = typename AT::t_ffloat_2d("pair:cut_coulsq",n+1,n+1); + //d_cut_lj = typename AT::t_ffloat_2d("pair:cut_lj",n+1,n+1); + //d_cut_ljsq = typename AT::t_ffloat_2d("pair:cut_ljsq",n+1,n+1); + //d_cut_coulsq = typename AT::t_ffloat_2d("pair:cut_coulsq",n+1,n+1); k_params = Kokkos::DualView("PairLJSPICACoulLong::params",n+1,n+1); params = k_params.template view(); @@ -447,6 +447,9 @@ void PairLJSPICACoulLongKokkos::init_style() { PairLJSPICACoulLong::init_style(); + //Kokkos::deep_copy(d_cut_ljsq,cut_ljsq); + Kokkos::deep_copy(d_cut_coulsq,cut_coulsq); + // error if rRESPA with inner levels if (update->whichflag == 1 && utils::strmatch(update->integrate_style,"^respa")) { @@ -481,8 +484,8 @@ double PairLJSPICACoulLongKokkos::init_one(int i, int j) k_params.h_view(i,j).lj3 = lj3[i][j]; k_params.h_view(i,j).lj4 = lj4[i][j]; k_params.h_view(i,j).offset = offset[i][j]; - k_params.h_view(i,j).cutsq = cutone*cutone; - k_params.h_view(i,j).cut_lj = cut_lj[i][j]; + //k_params.h_view(i,j).cutsq = cutone*cutone; + //k_params.h_view(i,j).cut_lj = cut_lj[i][j]; k_params.h_view(i,j).cut_ljsq = cut_ljsq[i][j]; k_params.h_view(i,j).cut_coulsq = cut_coulsq; k_params.h_view(i,j).lj_type = lj_type[i][j]; diff --git a/src/KOKKOS/pair_lj_spica_coul_long_kokkos.h b/src/KOKKOS/pair_lj_spica_coul_long_kokkos.h index 73ebf82b23..02c5d58599 100644 --- a/src/KOKKOS/pair_lj_spica_coul_long_kokkos.h +++ b/src/KOKKOS/pair_lj_spica_coul_long_kokkos.h @@ -49,12 +49,12 @@ class PairLJSPICACoulLongKokkos : public PairLJSPICACoulLong { void init_style() override; double init_one(int, int) override; - struct params_lj_coul{ + struct params_lj_coul { KOKKOS_INLINE_FUNCTION - params_lj_coul() {cutsq=0;cut_coulsq=0;cut_lj=0;cut_ljsq=0;lj1=0;lj2=0;lj3=0;lj4=0;offset=0;lj_type=0;}; + params_lj_coul() {cut_ljsq=0;cut_coulsq=0;lj1=0;lj2=0;lj3=0;lj4=0;offset=0;lj_type=0;}; KOKKOS_INLINE_FUNCTION - params_lj_coul(int /*i*/) {cutsq=0;cut_coulsq=0;cut_lj=0;cut_ljsq=0;lj1=0;lj2=0;lj3=0;lj4=0;offset=0;lj_type=0;}; - F_FLOAT cutsq,cut_coulsq,cut_lj,cut_ljsq,lj1,lj2,lj3,lj4,offset; + params_lj_coul(int /*i*/) {cut_ljsq=0;cut_coulsq=0;lj1=0;lj2=0;lj3=0;lj4=0;offset=0;lj_type=0;}; + F_FLOAT cut_ljsq,cut_coulsq,lj1,lj2,lj3,lj4,offset; int lj_type; }; @@ -102,8 +102,10 @@ class PairLJSPICACoulLongKokkos : public PairLJSPICACoulLong { int newton_pair; - typename AT::tdual_ffloat_2d k_cutsq, k_cut_lj, k_cut_ljsq; - typename AT::t_ffloat_2d d_cutsq, d_cut_lj, d_cut_ljsq, d_cut_coulsq; + typename AT::tdual_ffloat_2d k_cutsq; + typename AT::t_ffloat_2d d_cutsq; + typename AT::t_ffloat_2d d_cut_ljsq; + typename AT::t_ffloat_2d d_cut_coulsq; typename AT::t_ffloat_1d_randomread d_rtable, d_drtable, d_ftable, d_dftable, From 9c37e0f0dfd3f6a4db78f11e3dfe1e558618b563 Mon Sep 17 00:00:00 2001 From: alphataubio Date: Sun, 7 Jul 2024 15:32:12 -0400 Subject: [PATCH 39/53] add charmmfsw example for kokkos gpu testing --- examples/charmmfsw/charmmff.cmap | 340 +++++++++++++++++++++++++++ examples/charmmfsw/data.charmmfsw.gz | Bin 0 -> 764185 bytes examples/charmmfsw/in.charmmfsw | 47 ++++ 3 files changed, 387 insertions(+) create mode 100644 examples/charmmfsw/charmmff.cmap create mode 100644 examples/charmmfsw/data.charmmfsw.gz create mode 100644 examples/charmmfsw/in.charmmfsw diff --git a/examples/charmmfsw/charmmff.cmap b/examples/charmmfsw/charmmff.cmap new file mode 100644 index 0000000000..6fea0c508f --- /dev/null +++ b/examples/charmmfsw/charmmff.cmap @@ -0,0 +1,340 @@ +#CMAP for C NH1 CT1 C NH1 CT1 C NH1; id=1 +#phi = -180.000000 + 0.130000 0.770000 0.970000 1.250000 2.120000 + 2.720000 2.090000 1.790000 0.780000 -0.690000 + 1.000000 -2.200000 -4.830000 -4.820000 -4.910000 + -3.590000 -2.770000 -2.780000 -2.450000 -2.350000 + -2.340000 -1.520000 -0.950000 -0.040000 + +#phi = -165.000000 + -0.130000 1.380000 1.580000 1.870000 2.400000 + 2.490000 2.440000 1.930000 1.090000 0.640000 + 0.260000 -2.800000 -4.010000 -4.140000 -3.420000 + -2.600000 -2.300000 -1.500000 -1.100000 -0.860000 + -0.640000 -0.210000 -1.080000 -1.120000 + +#phi = -150.000000 + 0.080000 1.420000 1.620000 2.050000 2.650000 + 2.720000 2.320000 1.990000 1.560000 2.460000 + -0.230000 -1.820000 -2.580000 -3.010000 -2.550000 + -1.890000 -1.350000 -0.730000 0.070000 -0.230000 + -0.770000 -1.280000 -1.290000 -0.820000 + +#phi = -135.000000 + 0.930000 1.520000 2.240000 2.550000 3.110000 + 2.920000 2.460000 2.190000 2.060000 1.850000 + 0.120000 -1.180000 -2.000000 -2.280000 -1.960000 + -1.340000 -0.930000 0.020000 0.310000 -0.520000 + -1.150000 -0.980000 -0.570000 -0.440000 + +#phi = -120.000000 + 1.360000 1.960000 2.700000 3.040000 3.700000 + 3.560000 2.640000 2.770000 2.720000 1.630000 + 0.710000 -0.790000 -2.120000 -2.630000 -1.800000 + -0.430000 -0.060000 0.440000 0.910000 -0.550000 + -0.970000 -0.860000 -0.250000 0.450000 + +#phi = -105.000000 + 2.050000 2.540000 2.820000 3.090000 3.370000 + 3.550000 3.070000 2.900000 2.960000 2.120000 + 0.910000 -0.820000 -2.090000 -2.240000 -1.460000 + 0.210000 0.080000 0.770000 1.040000 -0.120000 + -0.320000 -0.160000 0.310000 0.730000 + +#phi = -90.000000 + 1.450000 2.750000 2.740000 3.160000 3.450000 + 3.340000 3.180000 3.900000 3.340000 2.440000 + 0.910000 -0.610000 -1.510000 -1.620000 -0.960000 + -0.020000 0.420000 0.910000 0.460000 0.150000 + -0.070000 0.020000 0.280000 0.750000 + +#phi = -75.000000 + 1.380000 3.350000 2.350000 3.060000 3.810000 + 3.700000 3.580000 4.210000 3.540000 1.690000 + 0.100000 -0.680000 -0.120000 -0.430000 -0.600000 + 0.230000 0.420000 0.300000 0.550000 0.190000 + -0.250000 -0.190000 -0.250000 0.470000 + +#phi = -60.000000 + 0.240000 1.230000 1.720000 3.170000 4.210000 + 4.390000 4.280000 3.670000 2.270000 -0.480000 + -0.410000 -0.040000 -0.360000 -0.820000 -0.170000 + 0.140000 0.270000 0.320000 0.310000 -0.670000 + -0.950000 -1.530000 -1.480000 -0.200000 + +#phi = -45.000000 + -1.180000 0.080000 2.350000 4.210000 5.380000 + 5.390000 4.380000 2.460000 1.120000 0.110000 + 0.010000 -0.150000 -0.800000 -0.580000 0.080000 + 0.270000 -0.050000 0.380000 0.250000 -0.890000 + -1.580000 -1.950000 -1.980000 -2.000000 + +#phi = -30.000000 + -1.170000 1.070000 4.180000 6.740000 6.070000 + 4.810000 2.780000 1.320000 0.770000 -0.010000 + 0.280000 -0.710000 1.310000 1.520000 1.920000 + 2.220000 0.190000 0.530000 0.330000 -1.600000 + -2.850000 -3.550000 -3.280000 -2.660000 + +#phi = -15.000000 + 0.290000 5.590000 3.730000 3.220000 3.270000 + 2.520000 1.590000 1.380000 0.860000 0.660000 + 1.620000 0.850000 0.510000 0.740000 1.020000 + 1.620000 -0.340000 0.180000 -0.610000 -2.560000 + -3.790000 -3.810000 -3.160000 -1.750000 + +#phi = 0.000000 + 2.830000 0.790000 0.320000 0.480000 0.630000 + 0.980000 1.240000 1.670000 1.650000 2.520000 + 1.610000 0.780000 0.120000 0.070000 0.120000 + -1.570000 -1.210000 -1.930000 -2.600000 -3.790000 + -3.930000 -3.620000 -2.680000 -0.920000 + +#phi = 15.000000 + -0.780000 -1.910000 -2.050000 -1.850000 -1.050000 + 0.180000 1.680000 2.220000 1.360000 2.450000 + 1.440000 0.680000 -0.240000 -0.540000 -0.790000 + -2.180000 -3.210000 -4.350000 -3.940000 -3.910000 + -3.460000 -2.770000 1.760000 0.310000 + +#phi = 30.000000 + -2.960000 -3.480000 -3.440000 -2.400000 -1.130000 + 0.340000 1.430000 1.390000 0.970000 2.460000 + 1.520000 0.550000 -0.410000 -1.480000 -3.580000 + -4.130000 -4.560000 -4.440000 -3.580000 -2.960000 + -1.960000 -1.070000 -1.600000 -2.450000 + +#phi = 45.000000 + -4.020000 -3.840000 -3.370000 -2.330000 -0.980000 + 0.360000 0.810000 0.750000 0.500000 1.900000 + 0.770000 -0.420000 -3.290000 -3.910000 -4.520000 + -4.890000 -3.850000 -4.150000 -2.670000 -2.370000 + -2.860000 -3.420000 -3.670000 -3.600000 + +#phi = 60.000000 + -3.350000 -2.980000 -2.320000 -1.240000 -0.260000 + 0.720000 0.670000 0.440000 2.400000 1.630000 + -2.010000 -3.310000 -3.990000 -4.530000 -4.850000 + -3.770000 -3.940000 -3.890000 -2.610000 -3.510000 + -3.760000 -3.640000 -3.450000 -3.340000 + +#phi = 75.000000 + -2.250000 -1.640000 -1.010000 0.040000 0.640000 + 0.820000 0.520000 -0.010000 -0.370000 -1.190000 + -2.390000 -3.380000 -4.500000 -5.590000 -5.510000 + -4.940000 -3.830000 -3.840000 -3.700000 -4.150000 + -4.170000 -3.730000 -3.740000 -2.620000 + +#phi = 90.000000 + -1.720000 -1.180000 -0.430000 0.280000 0.810000 + 0.800000 0.480000 -0.340000 -0.790000 -1.770000 + -2.810000 -3.800000 -5.220000 -6.280000 -6.580000 + -5.640000 -5.060000 -4.020000 -4.150000 -4.470000 + -4.100000 -3.770000 -3.160000 -2.650000 + +#phi = 105.000000 + -1.850000 -1.090000 -0.450000 0.130000 1.010000 + 0.880000 0.490000 -0.220000 -0.860000 -1.680000 + -3.010000 -4.130000 -5.990000 -6.860000 -6.830000 + -5.850000 -3.860000 -4.860000 -4.910000 -4.720000 + -4.600000 -4.090000 -3.270000 -2.410000 + +#phi = 120.000000 + -1.970000 -1.120000 -0.540000 -0.150000 0.760000 + 1.040000 0.760000 0.310000 -0.330000 -1.870000 + -3.370000 -5.010000 -6.120000 -7.050000 -6.980000 + -3.700000 -4.510000 -5.090000 -5.420000 -4.850000 + -4.440000 -4.000000 -3.420000 -2.750000 + +#phi = 135.000000 + -2.110000 -1.170000 -0.320000 -0.010000 0.320000 + 1.090000 0.940000 0.630000 -0.170000 -1.830000 + -3.470000 -4.950000 -6.110000 -1.920000 -4.050000 + -5.000000 -5.000000 -4.840000 -4.890000 -4.300000 + -4.490000 -4.440000 -4.160000 -3.180000 + +#phi = 150.000000 + -1.760000 -0.400000 0.020000 0.360000 0.630000 + 1.260000 1.360000 0.950000 -0.070000 -1.480000 + -3.150000 1.840000 -1.760000 -5.090000 -5.740000 + -5.390000 -4.780000 -4.190000 -4.120000 -4.040000 + -4.130000 -4.030000 -4.030000 -2.940000 + +#phi = 165.000000 + -0.810000 -0.070000 0.380000 0.540000 1.280000 + 1.640000 1.700000 1.520000 0.630000 -1.090000 + -2.740000 -0.740000 -4.560000 -6.410000 -5.890000 + -5.140000 -4.190000 -3.670000 -3.840000 -3.560000 + -3.550000 -3.250000 -2.750000 -1.810000 + + +#CMAP for C NH1 CT2 C NH1 CT2 C NH1; id=2 +#phi = -180.000000 + 0.235350 0.182300 0.177200 0.396800 0.859400 + 1.489700 2.092500 2.297700 1.808600 0.696200 + -0.563300 -1.432700 -1.015100 1.426300 -0.564300 + 0.696200 1.808200 2.301700 2.092600 1.489100 + 0.859500 0.396900 0.176900 0.182400 + +#phi = -165.000000 + 0.020100 -0.203800 -0.269700 0.014200 0.620800 + 1.392400 2.046200 2.188200 1.683900 0.688500 + -0.373700 -0.703500 0.837800 3.704000 -0.730100 + 0.594100 1.713100 2.205800 2.026400 1.529800 + 1.027400 0.623800 0.348400 0.182800 + +#phi = -150.000000 + -0.533600 -0.807400 -0.804600 -0.379800 0.365300 + 1.168000 1.641000 1.618100 1.302200 0.615100 + 0.065700 0.738500 2.959500 -2.036600 -0.934600 + 0.407900 1.517000 1.984800 1.833100 1.435200 + 0.995600 0.562200 0.150600 -0.209000 + +#phi = -135.000000 + -1.208500 -1.429400 -1.319200 -0.817500 -0.112400 + 0.454400 0.737600 0.879300 0.850100 0.670300 + 0.943500 -2.651200 -2.829400 -2.199100 -1.065700 + 0.279600 1.322000 1.668300 1.521300 1.193900 + 0.765300 0.246000 -0.315500 -0.823200 + +#phi = -120.000000 + -1.789100 -1.965500 -1.860700 -1.447900 -0.896500 + -0.401000 -0.015100 0.321300 0.634600 0.976300 + -1.977500 -2.883200 -2.848500 -2.137900 -0.960300 + 0.308700 1.098100 1.245300 1.133600 0.881800 + 0.448200 -0.153900 -0.823700 -1.404300 + +#phi = -105.000000 + -2.246700 -2.487000 -2.473700 -2.135600 -1.577700 + -0.980600 -0.429100 0.144700 0.734000 -0.918300 + -2.299200 -2.882200 -2.668600 -1.847100 -0.719800 + 0.107000 0.496000 0.553500 0.584300 0.494000 + 0.098300 -0.529800 -1.237900 -1.840100 + +#phi = -90.000000 + -2.851100 -3.181100 -3.199500 -2.785300 -2.054300 + -1.242900 -0.476500 0.288100 -0.045300 -1.470600 + -2.558800 -2.869400 -2.450300 -1.582200 -0.930800 + -0.426400 -0.022700 0.000000 -0.097400 -0.136100 + -0.439600 -1.038600 -1.741000 -2.373200 + +#phi = -75.000000 + -3.961800 -4.268200 -4.109000 -3.364700 -2.252200 + -1.140400 -0.209800 0.487300 -0.746200 -2.127700 + -2.932100 -2.898500 -2.247900 -1.730400 -1.177200 + -0.448200 0.034900 -0.073300 -0.531600 -0.933300 + -1.360700 -2.009200 -2.745700 -3.424900 + +#phi = -60.000000 + -5.408000 -5.355100 -4.640100 -3.283200 -1.710200 + -0.423800 0.354400 -0.103700 -1.577700 -2.828300 + -3.151200 -2.649200 -2.183000 -1.761200 -0.981700 + -0.174700 0.262600 0.039200 -0.663000 -1.530700 + -2.478200 -3.465600 -4.334200 -5.011200 + +#phi = -45.000000 + -6.093200 -5.298400 -3.816620 -1.922530 -0.196160 + 0.768200 0.568500 -0.831300 -2.343900 -3.037100 + -2.663700 -2.191100 -2.022900 -1.438500 -0.649000 + 0.077000 0.441500 0.257500 -0.491100 -1.820600 + -3.473100 -4.895200 -5.790700 -6.205900 + +#phi = -30.000000 + -5.258225 -3.675795 -1.631110 0.430085 1.496470 + 0.318200 -0.555100 -1.695500 -2.434200 -2.192600 + -1.691300 -1.890000 -1.708500 -1.206300 -0.567400 + 0.054300 0.497200 0.599600 -0.171000 -2.137600 + -4.237000 -5.584100 -6.135100 -6.067000 + +#phi = -15.000000 + -3.161820 -0.902080 1.432450 -1.452885 -1.560780 + -1.665600 -1.783100 -1.755100 -1.329300 -0.731100 + -1.317000 -1.662800 -1.601200 -1.294900 -0.817300 + -0.197100 0.549500 0.850400 -0.689700 -2.819900 + -4.393000 -5.111500 -5.205690 -4.654785 + +#phi = 0.000000 + 0.034035 -2.349860 -3.412065 -3.620070 -3.450950 + -2.875650 -1.787800 -0.541250 0.410450 -0.372500 + -1.126850 -1.498450 -1.608700 -1.498450 -1.126850 + -0.372500 0.410450 -0.541250 -1.787800 -2.875650 + -3.450950 -3.620070 -3.412065 -2.349860 + +#phi = 15.000000 + -3.162345 -4.654785 -5.205690 -5.111500 -4.393000 + -2.819900 -0.689700 0.850400 0.549500 -0.197100 + -0.817300 -1.294900 -1.601200 -1.662800 -1.317000 + -0.731100 -1.329300 -1.755100 -1.783100 -1.665600 + -1.560780 -1.452885 1.432450 -0.902080 + +#phi = 30.000000 + -5.258220 -6.067000 -6.135100 -5.584100 -4.237000 + -2.137600 -0.171000 0.599600 0.497200 0.054300 + -0.567400 -1.206300 -1.708500 -1.890000 -1.691300 + -2.192600 -2.434200 -1.695500 -0.555100 0.318200 + 1.496470 0.430085 -1.631110 -3.675795 + +#phi = 45.000000 + -6.093300 -6.205900 -5.790700 -4.895200 -3.473100 + -1.820600 -0.491100 0.257500 0.441500 0.077000 + -0.649000 -1.438500 -2.022900 -2.191100 -2.663700 + -3.037100 -2.343900 -0.831300 0.568500 0.768200 + -0.196160 -1.922530 -3.816620 -5.298400 + +#phi = 60.000000 + -5.407500 -5.011200 -4.334200 -3.465600 -2.478200 + -1.530700 -0.663000 0.039200 0.262600 -0.174700 + -0.981700 -1.761200 -2.183000 -2.649200 -3.151200 + -2.828300 -1.577700 -0.103700 0.354400 -0.423800 + -1.710200 -3.283200 -4.640100 -5.355100 + +#phi = 75.000000 + -3.961900 -3.424900 -2.745700 -2.009200 -1.360700 + -0.933300 -0.531600 -0.073300 0.034900 -0.448200 + -1.177200 -1.730400 -2.247900 -2.898500 -2.932100 + -2.127700 -0.746200 0.487300 -0.209800 -1.140400 + -2.252200 -3.364700 -4.109000 -4.268200 + +#phi = 90.000000 + -2.854500 -2.373200 -1.741000 -1.038600 -0.439600 + -0.136100 -0.097400 0.000000 -0.022700 -0.426400 + -0.930800 -1.582200 -2.450300 -2.869400 -2.558800 + -1.470600 -0.045300 0.288100 -0.476500 -1.242900 + -2.054300 -2.785300 -3.199500 -3.181100 + +#phi = 105.000000 + -2.246400 -1.840100 -1.237900 -0.529800 0.098300 + 0.494000 0.584300 0.553500 0.496000 0.107000 + -0.719800 -1.847100 -2.668600 -2.882200 -2.299200 + -0.918300 0.734000 0.144700 -0.429100 -0.980600 + -1.577700 -2.135600 -2.473700 -2.487000 + +#phi = 120.000000 + -1.788800 -1.404300 -0.823700 -0.153900 0.448200 + 0.881800 1.133600 1.245300 1.098100 0.308700 + -0.960300 -2.137900 -2.848500 -2.883200 -1.977500 + 0.976300 0.634600 0.321300 -0.015100 -0.401000 + -0.896500 -1.447900 -1.860700 -1.965500 + +#phi = 135.000000 + -1.208900 -0.823200 -0.315500 0.246000 0.765300 + 1.193900 1.521300 1.668300 1.322000 0.279600 + -1.065700 -2.199100 -2.829400 -2.651200 0.943500 + 0.670300 0.850100 0.879300 0.737600 0.454400 + -0.112400 -0.817500 -1.319200 -1.429400 + +#phi = 150.000000 + -0.533400 -0.209000 0.150600 0.562200 0.995600 + 1.435200 1.833100 1.984800 1.517000 0.407900 + -0.934600 -2.036600 2.959500 0.738500 0.065700 + 0.615100 1.302200 1.618100 1.641000 1.168000 + 0.365300 -0.379800 -0.804600 -0.807400 + +#phi = 165.000000 + 0.019900 0.182800 0.348400 0.623800 1.027400 + 1.529800 2.026400 2.205800 1.713100 0.594100 + -0.730100 3.704000 0.837800 -0.703500 -0.373700 + 0.688500 1.683900 2.188200 2.046200 1.392400 + 0.620800 0.014200 -0.269700 -0.203800 + + diff --git a/examples/charmmfsw/data.charmmfsw.gz b/examples/charmmfsw/data.charmmfsw.gz new file mode 100644 index 0000000000000000000000000000000000000000..0fe7d2df0b12f2f669aa1f69bb92269561da39e6 GIT binary patch literal 764185 zcmV)DK*7HsiwFn?(u!sR17u-zVJ>56VRCJ4W^;EfF=%#f0EE3uuWZY8rPn{dA^~@G zcg6eBa6`5`23$Y^{s9IpQ6(CbD3DaCs(!u4HzL+^-*d@J;N;qw8M#(G=5x$3|F6IQ z&;R+q{NJB{{M}!F_xYzk{PFjn|MrL9eg5OmfB5U~{~!MLcc1_E`#=BX4}bdCPwbz+ z|F=JXQb^_RK7akgzx@6$fBpTxeg4-^sv(5G`~3UA{^75G(dD0i|GPi__!0G~`uW{o z|MV|^`O%7BeE#}B{_Xd=nmvF1-#`89KmO&%?0&J|D53Vx@Ba0_{!y<}DC^~ZFXom% z|M-W0{{27x`FDThqvgEXpXlN9hkyCEKmY09bhkfJJTHy`+UFns{HMR@mjA3f`teID 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zR;X%$lZe>FRZUtuqL)=-P+t}ZDJobF0fcy27Ip>Fq7iwT8xc?8R{Rb%pZE5tV)ncq1h|Rf{njH0iB9lt!KR&+d$3n24zUZ%q0#PCmP+DcHIrk@#EgaFFCp)8rVkr_%`gX2|L6s5V z?EI5RbPtdDAa8xv-h~_>%avZV4v*)Wa+)GZFAi8)?mpP4p2KO1oFL~Zv6MWnJ}Tc7 zMOqO_Mx2`Ku;_`G3|=`gC3Li2kOl>3rwSV_^C7Co7MY0AX)!-6GBafG_|i8fx%1Gs zJk~%rDU1Y*R>NeIMC*=hucwYPY#AK{!bH;+{WS(+g#qU8a{Z<$5YMI<(XNmbTb00U z?7gn_3<_7lO1-F0f;O<(-i@q`tL>bilxlhnuG&!fOmyh@@P3Kat54hi^MC!1|E(GO z9XL>7y|Mp(#T8MUWGuti@NSCC#{(__tcV%M<1OL3h**~Yt~HVjv4Au|>;bVAi9jY1 z^~)IFz<)5GUz#X(o^jDjUwXbfe#o&{0p2Vo;%B*J`@S<4i5i2ce6^s&LxzcbH6O;> VmC5E!*CJ!4{|3vun{rFa8vud1-ar5V literal 0 HcmV?d00001 diff --git a/examples/charmmfsw/in.charmmfsw b/examples/charmmfsw/in.charmmfsw new file mode 100644 index 0000000000..2483596556 --- /dev/null +++ b/examples/charmmfsw/in.charmmfsw @@ -0,0 +1,47 @@ +#echo screen +#variable dcdfreq index 5000 +#variable outputname index step5_production +#variable inputname index step4.1_equilibration + +# charmmfsw example generated by https://charmm-gui.org/ +# from PDB structure 1HVN (https://www.rcsb.org/structure/1HVN) +# +# Dependencies: packages MOLECULE / KSPACE / RIGID +# To test with KOKKOS, use -sf kk + +units real +boundary p p p + +newton off +pair_style lj/charmmfsw/coul/long 10 12 +pair_modify mix arithmetic +kspace_style pppm 1e-6 + +atom_style full +bond_style harmonic +angle_style charmm +dihedral_style charmmfsw +special_bonds charmm +improper_style harmonic +timestep 2 + +fix cmap all cmap charmmff.cmap +fix_modify cmap energy yes +read_data data.charmmfsw.gz fix cmap crossterm CMAP + +#variable laststep file ${inputname}.dump +#next laststep +#read_dump ${inputname}.dump ${laststep} x y z vx vy vz ix iy iz box yes replace yes format native + +neighbor 2 bin +neigh_modify delay 5 every 1 + +#include restraints/constraint_angletype +fix 1 all shake 1e-6 500 0 m 1.008 a 142 +fix 2 all npt temp 303.15 303.15 100.0 iso 0.9869233 0.9869233 1000 couple xyz mtk no pchain 0 + +thermo 100 +thermo_style custom step time spcpu cpuremain etotal pe ke temp press vol + +run 1000 + From 06e8f8eab2934bde107a56eedfd18021a7e81aa3 Mon Sep 17 00:00:00 2001 From: alphataubio Date: Sun, 7 Jul 2024 15:56:24 -0400 Subject: [PATCH 40/53] cleanup --- examples/charmmfsw/in.charmmfsw | 12 +----------- 1 file changed, 1 insertion(+), 11 deletions(-) diff --git a/examples/charmmfsw/in.charmmfsw b/examples/charmmfsw/in.charmmfsw index 2483596556..f1e3f05121 100644 --- a/examples/charmmfsw/in.charmmfsw +++ b/examples/charmmfsw/in.charmmfsw @@ -1,13 +1,8 @@ -#echo screen -#variable dcdfreq index 5000 -#variable outputname index step5_production -#variable inputname index step4.1_equilibration - # charmmfsw example generated by https://charmm-gui.org/ # from PDB structure 1HVN (https://www.rcsb.org/structure/1HVN) # # Dependencies: packages MOLECULE / KSPACE / RIGID -# To test with KOKKOS, use -sf kk +# To test with KOKKOS: lmp -k on g 1 -sf kk -pk kokkos neigh half -in in.charmmfsw units real boundary p p p @@ -29,14 +24,9 @@ fix cmap all cmap charmmff.cmap fix_modify cmap energy yes read_data data.charmmfsw.gz fix cmap crossterm CMAP -#variable laststep file ${inputname}.dump -#next laststep -#read_dump ${inputname}.dump ${laststep} x y z vx vy vz ix iy iz box yes replace yes format native - neighbor 2 bin neigh_modify delay 5 every 1 -#include restraints/constraint_angletype fix 1 all shake 1e-6 500 0 m 1.008 a 142 fix 2 all npt temp 303.15 303.15 100.0 iso 0.9869233 0.9869233 1000 couple xyz mtk no pchain 0 From c77d2d952d9f6acffde8b3fc9b39ac7fc60ab591 Mon Sep 17 00:00:00 2001 From: alphataubio Date: Sun, 7 Jul 2024 16:55:39 -0400 Subject: [PATCH 41/53] Update pair_lj_charmmfsw_coul_long_kokkos.cpp --- src/KOKKOS/pair_lj_charmmfsw_coul_long_kokkos.cpp | 1 - 1 file changed, 1 deletion(-) diff --git a/src/KOKKOS/pair_lj_charmmfsw_coul_long_kokkos.cpp b/src/KOKKOS/pair_lj_charmmfsw_coul_long_kokkos.cpp index c07a089a35..23247bf20d 100644 --- a/src/KOKKOS/pair_lj_charmmfsw_coul_long_kokkos.cpp +++ b/src/KOKKOS/pair_lj_charmmfsw_coul_long_kokkos.cpp @@ -463,7 +463,6 @@ double PairLJCharmmfswCoulLongKokkos::init_one(int i, int j) k_params.h_view(i,j).lj2 = lj2[i][j]; k_params.h_view(i,j).lj3 = lj3[i][j]; k_params.h_view(i,j).lj4 = lj4[i][j]; - //k_params.h_view(i,j).offset = offset[i][j]; k_params.h_view(i,j).cut_ljsq = cut_ljsq; k_params.h_view(i,j).cut_coulsq = cut_coulsq; From b1a4f08dd24da6b3c7e988612e7fd2a95d7d92a7 Mon Sep 17 00:00:00 2001 From: alphataubio Date: Sun, 7 Jul 2024 16:56:00 -0400 Subject: [PATCH 42/53] Update in.charmmfsw --- examples/charmmfsw/in.charmmfsw | 2 +- 1 file changed, 1 insertion(+), 1 deletion(-) diff --git a/examples/charmmfsw/in.charmmfsw b/examples/charmmfsw/in.charmmfsw index f1e3f05121..fae489e8d7 100644 --- a/examples/charmmfsw/in.charmmfsw +++ b/examples/charmmfsw/in.charmmfsw @@ -31,7 +31,7 @@ fix 1 all shake 1e-6 500 0 m 1.008 a 142 fix 2 all npt temp 303.15 303.15 100.0 iso 0.9869233 0.9869233 1000 couple xyz mtk no pchain 0 thermo 100 -thermo_style custom step time spcpu cpuremain etotal pe ke temp press vol +thermo_style custom step time spcpu cpuremain etotal evdwl ecoul elong edihed pe ke temp press vol run 1000 From aaf25602e3ffc46477c40853966c4f26b522d4c1 Mon Sep 17 00:00:00 2001 From: alphataubio Date: Sun, 7 Jul 2024 17:11:18 -0400 Subject: [PATCH 43/53] add Q_MASK to datamask_read --- src/KOKKOS/pair_lj_spica_coul_long_kokkos.cpp | 2 +- 1 file changed, 1 insertion(+), 1 deletion(-) diff --git a/src/KOKKOS/pair_lj_spica_coul_long_kokkos.cpp b/src/KOKKOS/pair_lj_spica_coul_long_kokkos.cpp index d833914e4e..a205218a82 100644 --- a/src/KOKKOS/pair_lj_spica_coul_long_kokkos.cpp +++ b/src/KOKKOS/pair_lj_spica_coul_long_kokkos.cpp @@ -50,7 +50,7 @@ PairLJSPICACoulLongKokkos::PairLJSPICACoulLongKokkos(LAMMPS *lmp) : kokkosable = 1; atomKK = (AtomKokkos *) atom; execution_space = ExecutionSpaceFromDevice::space; - datamask_read = X_MASK | F_MASK | TYPE_MASK | ENERGY_MASK | VIRIAL_MASK; + datamask_read = X_MASK | F_MASK | TYPE_MASK | Q_MASK | ENERGY_MASK | VIRIAL_MASK; datamask_modify = F_MASK | ENERGY_MASK | VIRIAL_MASK; } From ccfdb4aee4458e207eed57226c92891d2dd001fc Mon Sep 17 00:00:00 2001 From: alphataubio Date: Tue, 16 Jul 2024 19:45:47 -0400 Subject: [PATCH 44/53] https://matsci.org/t/a-few-kokkos-development-questions/56598 --- src/KOKKOS/angle_spica_kokkos.cpp | 12 ++++++++---- 1 file changed, 8 insertions(+), 4 deletions(-) diff --git a/src/KOKKOS/angle_spica_kokkos.cpp b/src/KOKKOS/angle_spica_kokkos.cpp index 0e89c13967..6c8c8b8aba 100644 --- a/src/KOKKOS/angle_spica_kokkos.cpp +++ b/src/KOKKOS/angle_spica_kokkos.cpp @@ -87,7 +87,6 @@ void AngleSPICAKokkos::compute(int eflag_in, int vflag_in) d_vatom = k_vatom.template view(); } - atomKK->sync(execution_space,datamask_read); k_k.template sync(); k_theta0.template sync(); k_repscale.template sync(); @@ -99,15 +98,20 @@ void AngleSPICAKokkos::compute(int eflag_in, int vflag_in) k_rminsq.template sync(); k_emin.template sync(); - if (eflag || vflag) atomKK->modified(execution_space,datamask_modify); - else atomKK->modified(execution_space,F_MASK); + + // "It has to do with overlapping host/device in verlet_kokkos.cpp. For this reason, all topology styles (bond, angle, etc.) must set DATAMASK_READ, DATAMASK_MODIFY in the constructor and must not use atomKK->sync/modified. This is a gotcha that needed to be better documented." + // https://matsci.org/t/a-few-kokkos-development-questions/56598 + // + // atomKK->sync(execution_space,datamask_read); + // if (eflag || vflag) atomKK->modified(execution_space,datamask_modify); + // else atomKK->modified(execution_space,F_MASK); + //atomKK->k_type.template sync(); x = atomKK->k_x.template view(); f = atomKK->k_f.template view(); neighborKK->k_anglelist.template sync(); anglelist = neighborKK->k_anglelist.template view(); int nanglelist = neighborKK->nanglelist; - atomKK->k_type.template sync(); d_type = atomKK->k_type.template view(); nlocal = atom->nlocal; newton_bond = force->newton_bond; From 99ec87dddc616fb53e272cc9f1a1a0134d64b778 Mon Sep 17 00:00:00 2001 From: alphataubio Date: Wed, 17 Jul 2024 01:16:37 -0400 Subject: [PATCH 45/53] Update pair_lj_spica_coul_long.cpp --- src/CG-SPICA/pair_lj_spica_coul_long.cpp | 2 +- 1 file changed, 1 insertion(+), 1 deletion(-) diff --git a/src/CG-SPICA/pair_lj_spica_coul_long.cpp b/src/CG-SPICA/pair_lj_spica_coul_long.cpp index ed6cb17e7c..176c076da9 100644 --- a/src/CG-SPICA/pair_lj_spica_coul_long.cpp +++ b/src/CG-SPICA/pair_lj_spica_coul_long.cpp @@ -358,7 +358,7 @@ void PairLJSPICACoulLong::coeff(int narg, char **arg) void PairLJSPICACoulLong::init_style() { - if (!atom->q_flag) error->all(FLERR, "Pair style lj/cut/coul/long requires atom attribute q"); + if (!atom->q_flag) error->all(FLERR, "Pair style lj/spica/coul/long requires atom attribute q"); neighbor->add_request(this); From 992987eb6ab3ea5e2742d8ed876768e7d81cf3c2 Mon Sep 17 00:00:00 2001 From: alphataubio Date: Thu, 18 Jul 2024 00:27:35 -0400 Subject: [PATCH 46/53] fix formatting to make diff easier --- .../pair_lj_charmmfsw_coul_long_kokkos.h | 27 ++++++++----------- src/KOKKOS/pair_lj_spica_coul_long_kokkos.h | 17 ++++-------- 2 files changed, 16 insertions(+), 28 deletions(-) diff --git a/src/KOKKOS/pair_lj_charmmfsw_coul_long_kokkos.h b/src/KOKKOS/pair_lj_charmmfsw_coul_long_kokkos.h index 7533f40dbc..df5c70298a 100644 --- a/src/KOKKOS/pair_lj_charmmfsw_coul_long_kokkos.h +++ b/src/KOKKOS/pair_lj_charmmfsw_coul_long_kokkos.h @@ -48,30 +48,25 @@ class PairLJCharmmfswCoulLongKokkos : public PairLJCharmmfswCoulLong { protected: template KOKKOS_INLINE_FUNCTION - F_FLOAT compute_fpair(const F_FLOAT& rsq, const int& i, const int&j, - const int& itype, const int& jtype) const; + F_FLOAT compute_fpair(const F_FLOAT& rsq, const int& i, const int& j, const int& itype, const int& jtype) const; template KOKKOS_INLINE_FUNCTION - F_FLOAT compute_fcoul(const F_FLOAT& rsq, const int& i, const int&j, const int& itype, + F_FLOAT compute_evdwl(const F_FLOAT& rsq, const int& i, const int& j, const int& itype, const int& jtype) const; + + template + KOKKOS_INLINE_FUNCTION + F_FLOAT compute_fcoul(const F_FLOAT& rsq, const int& i, const int& j, const int& itype, const int& jtype, const F_FLOAT& factor_coul, const F_FLOAT& qtmp) const; template 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 - KOKKOS_INLINE_FUNCTION - F_FLOAT compute_ecoul(const F_FLOAT& rsq, const int& i, const int&j, - const int& itype, const int& jtype, const F_FLOAT& factor_coul, const F_FLOAT& qtmp) const; + F_FLOAT compute_ecoul(const F_FLOAT& rsq, const int& i, const int& j, const int& itype, + const int& jtype, const F_FLOAT& factor_coul, const F_FLOAT& qtmp) const; Kokkos::DualView k_params; - typename Kokkos::DualView::t_dev_const_um params; - // hardwired to space for 12 atom types - params_lj_coul m_params[MAX_TYPES_STACKPARAMS+1][MAX_TYPES_STACKPARAMS+1]; - + typename Kokkos::DualView::t_dev_const_um params; + params_lj_coul m_params[MAX_TYPES_STACKPARAMS+1][MAX_TYPES_STACKPARAMS+1]; // hardwired to space for 12 atom types F_FLOAT m_cutsq[MAX_TYPES_STACKPARAMS+1][MAX_TYPES_STACKPARAMS+1]; F_FLOAT m_cut_ljsq[MAX_TYPES_STACKPARAMS+1][MAX_TYPES_STACKPARAMS+1]; F_FLOAT m_cut_coulsq[MAX_TYPES_STACKPARAMS+1][MAX_TYPES_STACKPARAMS+1]; @@ -100,8 +95,8 @@ class PairLJCharmmfswCoulLongKokkos : public PairLJCharmmfswCoulLong { int neighflag; int nlocal,nall,eflag,vflag; - double special_coul[4]; double special_lj[4]; + double special_coul[4]; double qqrd2e; void allocate() override; diff --git a/src/KOKKOS/pair_lj_spica_coul_long_kokkos.h b/src/KOKKOS/pair_lj_spica_coul_long_kokkos.h index 02c5d58599..d7a20a3c49 100644 --- a/src/KOKKOS/pair_lj_spica_coul_long_kokkos.h +++ b/src/KOKKOS/pair_lj_spica_coul_long_kokkos.h @@ -44,7 +44,6 @@ class PairLJSPICACoulLongKokkos : public PairLJSPICACoulLong { void compute(int, int) override; - void settings(int, char **) override; void init_tables(double cut_coul, double *cut_respa) override; void init_style() override; double init_one(int, int) override; @@ -61,32 +60,26 @@ class PairLJSPICACoulLongKokkos : public PairLJSPICACoulLong { protected: template KOKKOS_INLINE_FUNCTION - F_FLOAT compute_fpair(const F_FLOAT& rsq, const int& i, const int&j, const int& itype, const int& jtype) const; + F_FLOAT compute_fpair(const F_FLOAT& rsq, const int& i, const int& j, const int& itype, const int& jtype) const; template 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 - //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; } + F_FLOAT compute_evdwl(const F_FLOAT& rsq, const int& i, const int& j, const int& itype, const int& jtype) const; template KOKKOS_INLINE_FUNCTION - F_FLOAT compute_fcoul(const F_FLOAT& rsq, const int& i, const int&j, const int& itype, + F_FLOAT compute_fcoul(const F_FLOAT& rsq, const int& i, const int& j, const int& itype, const int& jtype, const F_FLOAT& factor_coul, const F_FLOAT& qtmp) const; template KOKKOS_INLINE_FUNCTION - F_FLOAT compute_ecoul(const F_FLOAT& rsq, const int& i, const int&j, - const int& itype, const int& jtype, const F_FLOAT& factor_coul, const F_FLOAT& qtmp) const; + F_FLOAT compute_ecoul(const F_FLOAT& rsq, const int& i, const int& j, const int& itype, + const int& jtype, const F_FLOAT& factor_coul, const F_FLOAT& qtmp) const; Kokkos::DualView k_params; typename Kokkos::DualView::t_dev_const_um params; params_lj_coul m_params[MAX_TYPES_STACKPARAMS+1][MAX_TYPES_STACKPARAMS+1]; // hardwired to space for 12 atom types F_FLOAT m_cutsq[MAX_TYPES_STACKPARAMS+1][MAX_TYPES_STACKPARAMS+1]; - F_FLOAT m_cut_lj[MAX_TYPES_STACKPARAMS+1][MAX_TYPES_STACKPARAMS+1]; F_FLOAT m_cut_ljsq[MAX_TYPES_STACKPARAMS+1][MAX_TYPES_STACKPARAMS+1]; F_FLOAT m_cut_coulsq[MAX_TYPES_STACKPARAMS+1][MAX_TYPES_STACKPARAMS+1]; typename AT::t_x_array_randomread x; From 23f37e6f63a685f847e39c3c4cc6777768a9e17d Mon Sep 17 00:00:00 2001 From: alphataubio Date: Thu, 18 Jul 2024 03:53:44 -0400 Subject: [PATCH 47/53] minor fixes --- src/KOKKOS/angle_spica_kokkos.cpp | 3 --- .../pair_lj_charmmfsw_coul_long_kokkos.cpp | 2 +- src/KOKKOS/pair_lj_spica_coul_long_kokkos.cpp | 27 ++----------------- src/KOKKOS/pair_lj_spica_coul_long_kokkos.h | 12 ++++----- 4 files changed, 9 insertions(+), 35 deletions(-) diff --git a/src/KOKKOS/angle_spica_kokkos.cpp b/src/KOKKOS/angle_spica_kokkos.cpp index 6c8c8b8aba..05da415f32 100644 --- a/src/KOKKOS/angle_spica_kokkos.cpp +++ b/src/KOKKOS/angle_spica_kokkos.cpp @@ -417,9 +417,6 @@ void AngleSPICAKokkos::coeff(int narg, char **arg) k_theta0.template modify(); k_repscale.template modify(); k_setflag.template modify(); - - Kokkos::printf("*** AngleSPICAKokkos::coeff\n"); - } /* ---------------------------------------------------------------------- diff --git a/src/KOKKOS/pair_lj_charmmfsw_coul_long_kokkos.cpp b/src/KOKKOS/pair_lj_charmmfsw_coul_long_kokkos.cpp index 23247bf20d..1c769e82a6 100644 --- a/src/KOKKOS/pair_lj_charmmfsw_coul_long_kokkos.cpp +++ b/src/KOKKOS/pair_lj_charmmfsw_coul_long_kokkos.cpp @@ -13,7 +13,7 @@ ------------------------------------------------------------------------- */ /* ---------------------------------------------------------------------- - Contributing author: Mitch Murphy (alphataubio) + Contributing author: Mitch Murphy (alphataubio@gmail.com) Based on serial kspace lj-fsw sections (force-switched) provided by Robert Meissner and Lucio Colombi Ciacchi of Bremen University, Germany, diff --git a/src/KOKKOS/pair_lj_spica_coul_long_kokkos.cpp b/src/KOKKOS/pair_lj_spica_coul_long_kokkos.cpp index a205218a82..c0861e2c77 100644 --- a/src/KOKKOS/pair_lj_spica_coul_long_kokkos.cpp +++ b/src/KOKKOS/pair_lj_spica_coul_long_kokkos.cpp @@ -65,8 +65,6 @@ PairLJSPICACoulLongKokkos::~PairLJSPICACoulLongKokkos() memoryKK->destroy_kokkos(k_eatom,eatom); memoryKK->destroy_kokkos(k_vatom,vatom); memoryKK->destroy_kokkos(k_cutsq,cutsq); - //memoryKK->destroy_kokkos(k_cut_lj,cut_lj); - //memoryKK->destroy_kokkos(k_cut_ljsq,cut_ljsq); } } @@ -311,26 +309,10 @@ void PairLJSPICACoulLongKokkos::allocate() memoryKK->create_kokkos(k_cutsq,cutsq,n+1,n+1,"pair:cutsq"); d_cutsq = k_cutsq.template view(); - //d_cut_lj = typename AT::t_ffloat_2d("pair:cut_lj",n+1,n+1); - //d_cut_ljsq = typename AT::t_ffloat_2d("pair:cut_ljsq",n+1,n+1); - //d_cut_coulsq = typename AT::t_ffloat_2d("pair:cut_coulsq",n+1,n+1); - - k_params = Kokkos::DualView("PairLJSPICACoulLong::params",n+1,n+1); + k_params = Kokkos::DualView("PairLJSPICACoulLong::params",n+1,n+1); params = k_params.template view(); } -/* ---------------------------------------------------------------------- - global settings -------------------------------------------------------------------------- */ - -template -void PairLJSPICACoulLongKokkos::settings(int narg, char **arg) -{ - if (narg > 2) error->all(FLERR,"Illegal pair_style command"); - - PairLJSPICACoulLong::settings(1,arg); -} - /* ---------------------------------------------------------------------- init tables ------------------------------------------------------------------------- */ @@ -447,9 +429,6 @@ void PairLJSPICACoulLongKokkos::init_style() { PairLJSPICACoulLong::init_style(); - //Kokkos::deep_copy(d_cut_ljsq,cut_ljsq); - Kokkos::deep_copy(d_cut_coulsq,cut_coulsq); - // error if rRESPA with inner levels if (update->whichflag == 1 && utils::strmatch(update->integrate_style,"^respa")) { @@ -484,16 +463,14 @@ double PairLJSPICACoulLongKokkos::init_one(int i, int j) k_params.h_view(i,j).lj3 = lj3[i][j]; k_params.h_view(i,j).lj4 = lj4[i][j]; k_params.h_view(i,j).offset = offset[i][j]; - //k_params.h_view(i,j).cutsq = cutone*cutone; - //k_params.h_view(i,j).cut_lj = cut_lj[i][j]; k_params.h_view(i,j).cut_ljsq = cut_ljsq[i][j]; k_params.h_view(i,j).cut_coulsq = cut_coulsq; k_params.h_view(i,j).lj_type = lj_type[i][j]; k_params.h_view(j,i) = k_params.h_view(i,j); + if (i k_params; - typename Kokkos::DualView::t_dev_const_um params; - params_lj_coul m_params[MAX_TYPES_STACKPARAMS+1][MAX_TYPES_STACKPARAMS+1]; // hardwired to space for 12 atom types + Kokkos::DualView k_params; + typename Kokkos::DualView::t_dev_const_um params; + params_lj_spica_coul m_params[MAX_TYPES_STACKPARAMS+1][MAX_TYPES_STACKPARAMS+1]; // hardwired to space for 12 atom types F_FLOAT m_cutsq[MAX_TYPES_STACKPARAMS+1][MAX_TYPES_STACKPARAMS+1]; F_FLOAT m_cut_ljsq[MAX_TYPES_STACKPARAMS+1][MAX_TYPES_STACKPARAMS+1]; F_FLOAT m_cut_coulsq[MAX_TYPES_STACKPARAMS+1][MAX_TYPES_STACKPARAMS+1]; From bb005e185843b3b38906ea6ba452162f254265f1 Mon Sep 17 00:00:00 2001 From: alphataubio Date: Thu, 18 Jul 2024 04:24:40 -0400 Subject: [PATCH 48/53] k_cut_ljsq and k_cut_coulsq --- src/KOKKOS/pair_lj_spica_coul_long_kokkos.cpp | 19 ++++++++++++++++++- src/KOKKOS/pair_lj_spica_coul_long_kokkos.h | 6 ++---- 2 files changed, 20 insertions(+), 5 deletions(-) diff --git a/src/KOKKOS/pair_lj_spica_coul_long_kokkos.cpp b/src/KOKKOS/pair_lj_spica_coul_long_kokkos.cpp index c0861e2c77..ba769dc127 100644 --- a/src/KOKKOS/pair_lj_spica_coul_long_kokkos.cpp +++ b/src/KOKKOS/pair_lj_spica_coul_long_kokkos.cpp @@ -65,6 +65,8 @@ PairLJSPICACoulLongKokkos::~PairLJSPICACoulLongKokkos() memoryKK->destroy_kokkos(k_eatom,eatom); memoryKK->destroy_kokkos(k_vatom,vatom); memoryKK->destroy_kokkos(k_cutsq,cutsq); + memoryKK->destroy_kokkos(k_cut_ljsq,cut_ljsq); + memoryKK->destroy_kokkos(k_cut_coulsq); } } @@ -95,6 +97,8 @@ void PairLJSPICACoulLongKokkos::compute(int eflag_in, int vflag_in) atomKK->sync(execution_space,datamask_read); k_cutsq.template sync(); + k_cut_ljsq.template sync(); + k_cut_coulsq.template sync(); k_params.template sync(); if (eflag || vflag) atomKK->modified(execution_space,datamask_modify); else atomKK->modified(execution_space,F_MASK); @@ -305,9 +309,17 @@ void PairLJSPICACoulLongKokkos::allocate() PairLJSPICACoulLong::allocate(); int n = atom->ntypes; + memory->destroy(cutsq); + memory->destroy(cut_ljsq); + memoryKK->create_kokkos(k_cutsq,cutsq,n+1,n+1,"pair:cutsq"); + memoryKK->create_kokkos(k_cut_ljsq,cut_ljsq,n+1,n+1,"pair:cut_ljsq"); + memoryKK->create_kokkos(k_cut_coulsq,n+1,n+1,"pair:cut_coulsq"); + d_cutsq = k_cutsq.template view(); + d_cut_ljsq = k_cut_ljsq.template view(); + d_cut_coulsq = k_cut_coulsq.template view(); k_params = Kokkos::DualView("PairLJSPICACoulLong::params",n+1,n+1); params = k_params.template view(); @@ -467,7 +479,7 @@ double PairLJSPICACoulLongKokkos::init_one(int i, int j) k_params.h_view(i,j).cut_coulsq = cut_coulsq; k_params.h_view(i,j).lj_type = lj_type[i][j]; k_params.h_view(j,i) = k_params.h_view(i,j); - + if (i::init_one(int i, int j) } k_cutsq.h_view(i,j) = k_cutsq.h_view(j,i) = cutone*cutone; + k_cut_ljsq.h_view(i,j) = k_cut_ljsq.h_view(j,i) = cut_ljsq[i][j]; + k_cut_coulsq.h_view(i,j) = k_cut_coulsq.h_view(j,i) = cut_coulsq; + k_cutsq.template modify(); + k_cut_ljsq.template modify(); + k_cut_coulsq.template modify(); k_params.template modify(); return cutone; diff --git a/src/KOKKOS/pair_lj_spica_coul_long_kokkos.h b/src/KOKKOS/pair_lj_spica_coul_long_kokkos.h index 3106f681d1..f6b28757a9 100644 --- a/src/KOKKOS/pair_lj_spica_coul_long_kokkos.h +++ b/src/KOKKOS/pair_lj_spica_coul_long_kokkos.h @@ -95,10 +95,8 @@ class PairLJSPICACoulLongKokkos : public PairLJSPICACoulLong { int newton_pair; - typename AT::tdual_ffloat_2d k_cutsq; - typename AT::t_ffloat_2d d_cutsq; - typename AT::t_ffloat_2d d_cut_ljsq; - typename AT::t_ffloat_2d d_cut_coulsq; + typename AT::tdual_ffloat_2d k_cutsq, k_cut_ljsq, k_cut_coulsq; + typename AT::t_ffloat_2d d_cutsq, d_cut_ljsq, d_cut_coulsq; typename AT::t_ffloat_1d_randomread d_rtable, d_drtable, d_ftable, d_dftable, From 9413bb825fa0a4a0e24ead59f55003356dd71958 Mon Sep 17 00:00:00 2001 From: alphataubio Date: Sat, 20 Jul 2024 23:25:46 -0400 Subject: [PATCH 49/53] match lj/spica/coul/long as close as possible to lj/cut/coul/long --- src/KOKKOS/pair_lj_cut_coul_long_kokkos.cpp | 3 +-- src/KOKKOS/pair_lj_spica_coul_long_kokkos.cpp | 27 ++++++++----------- src/KOKKOS/pair_lj_spica_coul_long_kokkos.h | 2 +- 3 files changed, 13 insertions(+), 19 deletions(-) diff --git a/src/KOKKOS/pair_lj_cut_coul_long_kokkos.cpp b/src/KOKKOS/pair_lj_cut_coul_long_kokkos.cpp index 5124d40505..f2d22e5cc5 100644 --- a/src/KOKKOS/pair_lj_cut_coul_long_kokkos.cpp +++ b/src/KOKKOS/pair_lj_cut_coul_long_kokkos.cpp @@ -76,7 +76,6 @@ void PairLJCutCoulLongKokkos::compute(int eflag_in, int vflag_in) ev_init(eflag,vflag,0); - // reallocate per-atom arrays if necessary if (eflag_atom) { @@ -125,11 +124,11 @@ void PairLJCutCoulLongKokkos::compute(int eflag_in, int vflag_in) ev = pair_compute,CoulLongTable<0> > (this,(NeighListKokkos*)list); - if (eflag) { eng_vdwl += ev.evdwl; eng_coul += ev.ecoul; } + if (vflag_global) { virial[0] += ev.v[0]; virial[1] += ev.v[1]; diff --git a/src/KOKKOS/pair_lj_spica_coul_long_kokkos.cpp b/src/KOKKOS/pair_lj_spica_coul_long_kokkos.cpp index ba769dc127..63756ed8de 100644 --- a/src/KOKKOS/pair_lj_spica_coul_long_kokkos.cpp +++ b/src/KOKKOS/pair_lj_spica_coul_long_kokkos.cpp @@ -20,12 +20,12 @@ #include "atom_kokkos.h" #include "atom_masks.h" -#include "comm.h" #include "error.h" #include "ewald_const.h" #include "force.h" #include "kokkos.h" #include "memory_kokkos.h" +#include "neigh_list.h" #include "neigh_request.h" #include "neighbor.h" #include "respa.h" @@ -66,7 +66,6 @@ PairLJSPICACoulLongKokkos::~PairLJSPICACoulLongKokkos() memoryKK->destroy_kokkos(k_vatom,vatom); memoryKK->destroy_kokkos(k_cutsq,cutsq); memoryKK->destroy_kokkos(k_cut_ljsq,cut_ljsq); - memoryKK->destroy_kokkos(k_cut_coulsq); } } @@ -98,7 +97,6 @@ void PairLJSPICACoulLongKokkos::compute(int eflag_in, int vflag_in) atomKK->sync(execution_space,datamask_read); k_cutsq.template sync(); k_cut_ljsq.template sync(); - k_cut_coulsq.template sync(); k_params.template sync(); if (eflag || vflag) atomKK->modified(execution_space,datamask_modify); else atomKK->modified(execution_space,F_MASK); @@ -106,21 +104,20 @@ void PairLJSPICACoulLongKokkos::compute(int eflag_in, int vflag_in) x = atomKK->k_x.view(); c_x = atomKK->k_x.view(); f = atomKK->k_f.view(); + q = atomKK->k_q.view(); type = atomKK->k_type.view(); nlocal = atom->nlocal; nall = atom->nlocal + atom->nghost; - newton_pair = force->newton_pair; special_lj[0] = force->special_lj[0]; special_lj[1] = force->special_lj[1]; special_lj[2] = force->special_lj[2]; special_lj[3] = force->special_lj[3]; - - q = atomKK->k_q.view(); special_coul[0] = force->special_coul[0]; special_coul[1] = force->special_coul[1]; special_coul[2] = force->special_coul[2]; special_coul[3] = force->special_coul[3]; qqrd2e = force->qqrd2e; + newton_pair = force->newton_pair; // loop over neighbors of my atoms @@ -134,7 +131,7 @@ void PairLJSPICACoulLongKokkos::compute(int eflag_in, int vflag_in) ev = pair_compute,CoulLongTable<0> > (this,(NeighListKokkos*)list); - if (eflag_global) { + if (eflag) { eng_vdwl += ev.evdwl; eng_coul += ev.ecoul; } @@ -309,17 +306,15 @@ void PairLJSPICACoulLongKokkos::allocate() PairLJSPICACoulLong::allocate(); int n = atom->ntypes; - memory->destroy(cutsq); - memory->destroy(cut_ljsq); - memoryKK->create_kokkos(k_cutsq,cutsq,n+1,n+1,"pair:cutsq"); - memoryKK->create_kokkos(k_cut_ljsq,cut_ljsq,n+1,n+1,"pair:cut_ljsq"); - memoryKK->create_kokkos(k_cut_coulsq,n+1,n+1,"pair:cut_coulsq"); - d_cutsq = k_cutsq.template view(); + + memory->destroy(cut_ljsq); + memoryKK->create_kokkos(k_cut_ljsq,cut_ljsq,n+1,n+1,"pair:cut_ljsq"); d_cut_ljsq = k_cut_ljsq.template view(); - d_cut_coulsq = k_cut_coulsq.template view(); + + d_cut_coulsq = typename AT::t_ffloat_2d("pair:cut_coulsq",n+1,n+1); k_params = Kokkos::DualView("PairLJSPICACoulLong::params",n+1,n+1); params = k_params.template view(); @@ -441,6 +436,8 @@ void PairLJSPICACoulLongKokkos::init_style() { PairLJSPICACoulLong::init_style(); + Kokkos::deep_copy(d_cut_coulsq,cut_coulsq); + // error if rRESPA with inner levels if (update->whichflag == 1 && utils::strmatch(update->integrate_style,"^respa")) { @@ -489,11 +486,9 @@ double PairLJSPICACoulLongKokkos::init_one(int i, int j) k_cutsq.h_view(i,j) = k_cutsq.h_view(j,i) = cutone*cutone; k_cut_ljsq.h_view(i,j) = k_cut_ljsq.h_view(j,i) = cut_ljsq[i][j]; - k_cut_coulsq.h_view(i,j) = k_cut_coulsq.h_view(j,i) = cut_coulsq; k_cutsq.template modify(); k_cut_ljsq.template modify(); - k_cut_coulsq.template modify(); k_params.template modify(); return cutone; diff --git a/src/KOKKOS/pair_lj_spica_coul_long_kokkos.h b/src/KOKKOS/pair_lj_spica_coul_long_kokkos.h index f6b28757a9..2e5dea9c40 100644 --- a/src/KOKKOS/pair_lj_spica_coul_long_kokkos.h +++ b/src/KOKKOS/pair_lj_spica_coul_long_kokkos.h @@ -95,7 +95,7 @@ class PairLJSPICACoulLongKokkos : public PairLJSPICACoulLong { int newton_pair; - typename AT::tdual_ffloat_2d k_cutsq, k_cut_ljsq, k_cut_coulsq; + typename AT::tdual_ffloat_2d k_cutsq, k_cut_ljsq; typename AT::t_ffloat_2d d_cutsq, d_cut_ljsq, d_cut_coulsq; typename AT::t_ffloat_1d_randomread From 8bba2d12ec12dbb065a3db9a029088b10e033c65 Mon Sep 17 00:00:00 2001 From: Stan Moore Date: Tue, 23 Jul 2024 17:41:48 -0600 Subject: [PATCH 50/53] Fix bug in GPU/CPU overlap --- src/KOKKOS/atom_vec_kokkos.h | 32 +++++--------------------------- 1 file changed, 5 insertions(+), 27 deletions(-) diff --git a/src/KOKKOS/atom_vec_kokkos.h b/src/KOKKOS/atom_vec_kokkos.h index 646d9a4840..7030f706b8 100644 --- a/src/KOKKOS/atom_vec_kokkos.h +++ b/src/KOKKOS/atom_vec_kokkos.h @@ -141,28 +141,6 @@ class AtomVecKokkos : virtual public AtomVec { public: #ifdef LMP_KOKKOS_GPU - template - Kokkos::View > - create_async_copy(const ViewType& src) { - typedef Kokkos::View, - LMPPinnedHostType,typename ViewType::memory_space>::type, - Kokkos::MemoryTraits > mirror_type; - if (buffer_size == 0) { - buffer = Kokkos::kokkos_malloc(src.span()); - buffer_size = src.span(); - } else if (buffer_size < src.span()) { - buffer = Kokkos::kokkos_realloc(buffer,src.span()); - buffer_size = src.span(); - } - return mirror_type(buffer, src.d_view.layout()); - } - template void perform_async_copy(ViewType& src, unsigned int space) { typedef Kokkos::View::type, Kokkos::MemoryTraits > mirror_type; if (buffer_size == 0) { - buffer = Kokkos::kokkos_malloc(src.span()*sizeof(typename ViewType::value_type)); - buffer_size = src.span(); - } else if (buffer_size < src.span()) { - buffer = Kokkos::kokkos_realloc(buffer,src.span()*sizeof(typename ViewType::value_type)); - buffer_size = src.span(); + buffer_size = src.span()*sizeof(typename ViewType::value_type); + buffer = Kokkos::kokkos_malloc(buffer_size); + } else if (buffer_size < src.span()*sizeof(typename ViewType::value_type)) { + buffer_size = src.span()*sizeof(typename ViewType::value_type); + buffer = Kokkos::kokkos_realloc(buffer,buffer_size); } mirror_type tmp_view((typename ViewType::value_type*)buffer, src.d_view.layout()); From ce0e513d8ca4327f8aa6999c5f588ec4dbd0fa01 Mon Sep 17 00:00:00 2001 From: Stan Moore Date: Tue, 23 Jul 2024 17:42:23 -0600 Subject: [PATCH 51/53] Remove unused function --- src/KOKKOS/atom_kokkos.cpp | 16 ---------------- src/KOKKOS/atom_kokkos.h | 1 - 2 files changed, 17 deletions(-) diff --git a/src/KOKKOS/atom_kokkos.cpp b/src/KOKKOS/atom_kokkos.cpp index 6707deddd5..e2ae9ffb19 100644 --- a/src/KOKKOS/atom_kokkos.cpp +++ b/src/KOKKOS/atom_kokkos.cpp @@ -276,22 +276,6 @@ void AtomKokkos::sort_device() if (domain->triclinic) domain->x2lamda(nlocal); } -/* ---------------------------------------------------------------------- - reallocate memory to the pointer selected by the mask -------------------------------------------------------------------------- */ - -void AtomKokkos::grow(unsigned int mask) -{ - if (mask & SPECIAL_MASK) { - memoryKK->destroy_kokkos(k_special, special); - sync(Device, mask); - modified(Device, mask); - memoryKK->grow_kokkos(k_special, special, nmax, maxspecial, "atom:special"); - avec->grow_pointers(); - sync(Host, mask); - } -} - /* ---------------------------------------------------------------------- add a custom variable with name of type flag = 0/1 for int/double assumes name does not already exist diff --git a/src/KOKKOS/atom_kokkos.h b/src/KOKKOS/atom_kokkos.h index 8501af2a24..d978a771de 100644 --- a/src/KOKKOS/atom_kokkos.h +++ b/src/KOKKOS/atom_kokkos.h @@ -165,7 +165,6 @@ class AtomKokkos : public Atom { void modified(const ExecutionSpace space, unsigned int mask); void sync_overlapping_device(const ExecutionSpace space, unsigned int mask); void sort() override; - virtual void grow(unsigned int mask); int add_custom(const char *, int, int, int border = 0) override; void remove_custom(int, int, int) override; void deallocate_topology() override; From cabde6549e7a295e789207e7923ddbb2f0197617 Mon Sep 17 00:00:00 2001 From: Axel Kohlmeyer Date: Fri, 26 Jul 2024 19:08:59 -0400 Subject: [PATCH 52/53] add backward compatibility with inputs created before the rename of SDK to SPICA --- src/KOKKOS/angle_spica_kokkos.h | 3 +++ 1 file changed, 3 insertions(+) diff --git a/src/KOKKOS/angle_spica_kokkos.h b/src/KOKKOS/angle_spica_kokkos.h index 4865c684a2..7b96e9b8a9 100644 --- a/src/KOKKOS/angle_spica_kokkos.h +++ b/src/KOKKOS/angle_spica_kokkos.h @@ -16,6 +16,9 @@ AngleStyle(spica/kk,AngleSPICAKokkos); AngleStyle(spica/kk/device,AngleSPICAKokkos); AngleStyle(spica/kk/host,AngleSPICAKokkos); +AngleStyle(sdk/kk,AngleSPICAKokkos); +AngleStyle(sdk/kk/device,AngleSPICAKokkos); +AngleStyle(sdk/kk/host,AngleSPICAKokkos); // clang-format on #else From 2a99b9957dc33cf84852f9184356c2ea6e7c8d75 Mon Sep 17 00:00:00 2001 From: Axel Kohlmeyer Date: Fri, 26 Jul 2024 19:34:23 -0400 Subject: [PATCH 53/53] simplify and shorten charmmfsw example. add reference logs. --- examples/charmmfsw/in.charmmfsw | 12 +- .../charmmfsw/log.26Jul24.charmmfsw.g++.1 | 221 ++++++++++++++++++ .../charmmfsw/log.26Jul24.charmmfsw.g++.4 | 221 ++++++++++++++++++ 3 files changed, 448 insertions(+), 6 deletions(-) create mode 100644 examples/charmmfsw/log.26Jul24.charmmfsw.g++.1 create mode 100644 examples/charmmfsw/log.26Jul24.charmmfsw.g++.4 diff --git a/examples/charmmfsw/in.charmmfsw b/examples/charmmfsw/in.charmmfsw index fae489e8d7..fe7f486006 100644 --- a/examples/charmmfsw/in.charmmfsw +++ b/examples/charmmfsw/in.charmmfsw @@ -25,13 +25,13 @@ fix_modify cmap energy yes read_data data.charmmfsw.gz fix cmap crossterm CMAP neighbor 2 bin -neigh_modify delay 5 every 1 +neigh_modify delay 2 every 1 -fix 1 all shake 1e-6 500 0 m 1.008 a 142 -fix 2 all npt temp 303.15 303.15 100.0 iso 0.9869233 0.9869233 1000 couple xyz mtk no pchain 0 +fix 1 all shake 1e-6 100 100 m 1.008 a 142 +fix 2 all nvt temp 303.15 303.15 100.0 -thermo 100 -thermo_style custom step time spcpu cpuremain etotal evdwl ecoul elong edihed pe ke temp press vol +thermo 10 +thermo_style custom step etotal evdwl ecoul elong edihed pe ke temp press -run 1000 +run 100 diff --git a/examples/charmmfsw/log.26Jul24.charmmfsw.g++.1 b/examples/charmmfsw/log.26Jul24.charmmfsw.g++.1 new file mode 100644 index 0000000000..f56052b140 --- /dev/null +++ b/examples/charmmfsw/log.26Jul24.charmmfsw.g++.1 @@ -0,0 +1,221 @@ +LAMMPS (27 Jun 2024) +OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (src/comm.cpp:98) + using 1 OpenMP thread(s) per MPI task +# charmmfsw example generated by https://charmm-gui.org/ +# from PDB structure 1HVN (https://www.rcsb.org/structure/1HVN) +# +# Dependencies: packages MOLECULE / KSPACE / RIGID +# To test with KOKKOS: lmp -k on g 1 -sf kk -pk kokkos neigh half -in in.charmmfsw + +units real +boundary p p p + +newton off +pair_style lj/charmmfsw/coul/long 10 12 +Switching to CHARMM coulomb energy conversion constant (src/KSPACE/pair_lj_charmmfsw_coul_long.cpp:63) +pair_modify mix arithmetic +kspace_style pppm 1e-6 + +atom_style full +bond_style harmonic +angle_style charmm +dihedral_style charmmfsw +special_bonds charmm +improper_style harmonic +timestep 2 + +fix cmap all cmap charmmff.cmap +Reading CMAP parameters from: charmmff.cmap + Read in CMAP data for 2 crossterm types +fix_modify cmap energy yes +read_data data.charmmfsw.gz fix cmap crossterm CMAP +Reading data file ... + orthogonal box = (-24 -24 -24) to (24 24 24) + 1 by 1 by 1 MPI processor grid + reading atoms ... + 10245 atoms + reading velocities ... + 10245 velocities + scanning bonds ... + 4 = max bonds/atom + scanning angles ... + 15 = max angles/atom + scanning dihedrals ... + 48 = max dihedrals/atom + scanning impropers ... + 4 = max impropers/atom + orthogonal box = (-24 -24 -24) to (24 24 24) + 1 by 1 by 1 MPI processor grid + reading bonds ... + 6973 bonds + reading angles ... + 4057 angles + reading dihedrals ... + 1363 dihedrals + reading impropers ... + 70 impropers +Finding 1-2 1-3 1-4 neighbors ... + special bond factors lj: 0 0 0 + special bond factors coul: 0 0 0 + 4 = max # of 1-2 neighbors + 9 = max # of 1-3 neighbors + 17 = max # of 1-4 neighbors + 21 = max # of special neighbors + special bonds CPU = 0.002 seconds + read_data CPU = 0.072 seconds + +neighbor 2 bin +neigh_modify delay 2 every 1 + +fix 1 all shake 1e-6 100 100 m 1.008 a 142 +Finding SHAKE clusters ... + 75 = # of size 2 clusters + 47 = # of size 3 clusters + 9 = # of size 4 clusters + 3265 = # of frozen angles + find clusters CPU = 0.003 seconds +fix 2 all nvt temp 303.15 303.15 100.0 + +thermo 10 +thermo_style custom step etotal evdwl ecoul elong edihed pe ke temp press + +run 100 + +CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE + +Your simulation uses code contributions which should be cited: + +- Type Label Framework: https://doi.org/10.1021/acs.jpcb.3c08419 + +@Article{Gissinger24, + author = {Jacob R. Gissinger, Ilia Nikiforov, Yaser Afshar, Brendon Waters, Moon-ki Choi, Daniel S. Karls, Alexander Stukowski, Wonpil Im, Hendrik Heinz, Axel Kohlmeyer, and Ellad B. Tadmor}, + title = {Type Label Framework for Bonded Force Fields in LAMMPS}, + journal = {J. Phys. Chem. B}, + year = 2024, + volume = 128, + number = 13, + pages = {3282–-3297} +} + +CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE + +PPPM initialization ... + using 12-bit tables for long-range coulomb (src/kspace.cpp:342) + G vector (1/distance) = 0.27938162 + grid = 54 54 54 + stencil order = 5 + estimated absolute RMS force accuracy = 0.00036407395 + estimated relative force accuracy = 1.0963718e-06 + using double precision FFTW3 + 3d grid and FFT values/proc = 226981 157464 +Generated 2016 of 2016 mixed pair_coeff terms from arithmetic mixing rule +Neighbor list info ... + update: every = 1 steps, delay = 2 steps, check = yes + max neighbors/atom: 2000, page size: 100000 + master list distance cutoff = 14 + ghost atom cutoff = 14 + binsize = 7, bins = 7 7 7 + 1 neighbor lists, perpetual/occasional/extra = 1 0 0 + (1) pair lj/charmmfsw/coul/long, perpetual + attributes: half, newton off + pair build: half/bin/newtoff + stencil: full/bin/3d + bin: standard +SHAKE stats (type/ave/delta/count) on step 0 +Bond: 16 1.09 1.38032e-07 6 +Bond: 18 1.09 1.00046e-07 3 +Bond: 34 1.111 1.11388e-06 10 +Bond: 39 1.111 4.83041e-08 5 +Bond: 43 1.111 1.97842e-07 10 +Bond: 44 1.111 1.71815e-06 10 +Bond: 59 1.111 8.42509e-08 2 +Bond: 62 1.111 2.84854e-08 2 +Bond: 63 1.111 2.14153e-07 46 +Bond: 64 1.111 1.59305e-07 18 +Bond: 65 1.08 5.67061e-07 16 +Bond: 66 1.08 1.43965e-06 4 +Bond: 67 1 1.81926e-07 10 +Bond: 68 1.01 0 1 +Bond: 69 1.08 1.34571e-07 5 +Bond: 70 1.09 0 1 +Bond: 71 1.083 0 1 +Bond: 72 0.9572 2.71955e-07 6530 +Bond: 75 1 1.46045e-07 10 +Bond: 79 0.997 5.24499e-07 17 +Bond: 81 1 1.32984e-07 4 +Bond: 84 1.04 7.65389e-07 9 +Bond: 87 1 0 1 +Bond: 95 0.96 5.75241e-07 2 +Bond: 97 1.325 4.3613e-08 3 +Angle: 142 104.52 2.67611e-05 3265 +Per MPI rank memory allocation (min/avg/max) = 143.6 | 143.6 | 143.6 Mbytes + Step TotEng E_vdwl E_coul E_long E_dihed PotEng KinEng Temp Press + 0 -27877.652 3447.5013 144035.68 -182420.51 343.05623 -34213.5 6335.8474 307.44113 -989.27065 + 10 -27879.086 3334.4154 144205.4 -182416.19 348.14696 -34133.566 6254.4808 303.49289 -1211.2863 + 20 -27882.193 3293.7931 144272.04 -182415.87 333.20456 -34116.91 6234.7164 302.53384 -1041.5231 + 30 -27886.779 3177.7183 144344.61 -182409.28 340.77044 -34166.241 6279.462 304.70508 -1538.0247 + 40 -27892.698 3186.4294 144409.85 -182417.01 337.80177 -34097.62 6204.9214 301.08807 -1516.1201 + 50 -27898.215 3198.5531 144426.3 -182405.24 336.58074 -34049.909 6151.6947 298.50529 -1349.4431 + 60 -27900.589 3163.4592 144400.32 -182414.85 341.17705 -34110.926 6210.3369 301.35085 -1695.3697 + 70 -27900.487 3223.7183 144242.71 -182409.21 341.09496 -34188.493 6288.0059 305.11967 -1493.2031 + 80 -27901.07 3274.244 144265.07 -182417.68 344.0409 -34177.343 6276.2725 304.55032 -1273.0263 + 90 -27905.672 3237.6056 144288.71 -182418.22 342.15013 -34187.814 6282.1417 304.83511 -1268.0436 +SHAKE stats (type/ave/delta/count) on step 100 +Bond: 16 1.09 3.78281e-07 6 +Bond: 18 1.09 1.12288e-07 3 +Bond: 34 1.111 7.60709e-07 10 +Bond: 39 1.111 2.37855e-07 5 +Bond: 43 1.111 6.00872e-07 10 +Bond: 44 1.111 3.75324e-07 10 +Bond: 59 1.111 1.12311e-07 2 +Bond: 62 1.111 2.99471e-07 2 +Bond: 63 1.111 6.10589e-07 46 +Bond: 64 1.111 4.50733e-07 18 +Bond: 65 1.08 2.90668e-07 16 +Bond: 66 1.08 1.61592e-07 4 +Bond: 67 1 5.4508e-07 10 +Bond: 68 1.01 0 1 +Bond: 69 1.08 4.1398e-07 5 +Bond: 70 1.09 0 1 +Bond: 71 1.083 0 1 +Bond: 72 0.9572 1.76706e-06 6530 +Bond: 75 1 3.96686e-07 10 +Bond: 79 0.997 7.72922e-07 17 +Bond: 81 1 1.30673e-07 4 +Bond: 84 1.04 1.44551e-07 9 +Bond: 87 1 0 1 +Bond: 95 0.96 1.03526e-07 2 +Bond: 97 1.325 3.64689e-08 3 +Angle: 142 104.52 0.000130126 3265 + 100 -27913.241 3159.0677 144299.1 -182414.94 336.48839 -34254.412 6341.1706 307.69943 -1421.2905 +Loop time of 11.5304 on 1 procs for 100 steps with 10245 atoms + +Performance: 1.499 ns/day, 16.014 hours/ns, 8.673 timesteps/s, 88.852 katom-step/s +99.7% CPU use with 1 MPI tasks x 1 OpenMP threads + +MPI task timing breakdown: +Section | min time | avg time | max time |%varavg| %total +--------------------------------------------------------------- +Pair | 8.6772 | 8.6772 | 8.6772 | 0.0 | 75.25 +Bond | 0.012444 | 0.012444 | 0.012444 | 0.0 | 0.11 +Kspace | 1.2286 | 1.2286 | 1.2286 | 0.0 | 10.66 +Neigh | 1.5276 | 1.5276 | 1.5276 | 0.0 | 13.25 +Comm | 0.010441 | 0.010441 | 0.010441 | 0.0 | 0.09 +Output | 0.00055001 | 0.00055001 | 0.00055001 | 0.0 | 0.00 +Modify | 0.07101 | 0.07101 | 0.07101 | 0.0 | 0.62 +Other | | 0.002628 | | | 0.02 + +Nlocal: 10245 ave 10245 max 10245 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Nghost: 30479 ave 30479 max 30479 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Neighs: 7.05928e+06 ave 7.05928e+06 max 7.05928e+06 min +Histogram: 1 0 0 0 0 0 0 0 0 0 + +Total # of neighbors = 7059275 +Ave neighs/atom = 689.04588 +Ave special neighs/atom = 2.3664226 +Neighbor list builds = 10 +Dangerous builds = 0 + +Total wall time: 0:00:11 diff --git a/examples/charmmfsw/log.26Jul24.charmmfsw.g++.4 b/examples/charmmfsw/log.26Jul24.charmmfsw.g++.4 new file mode 100644 index 0000000000..b2dc69b0a5 --- /dev/null +++ b/examples/charmmfsw/log.26Jul24.charmmfsw.g++.4 @@ -0,0 +1,221 @@ +LAMMPS (27 Jun 2024) +OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (src/comm.cpp:98) + using 1 OpenMP thread(s) per MPI task +# charmmfsw example generated by https://charmm-gui.org/ +# from PDB structure 1HVN (https://www.rcsb.org/structure/1HVN) +# +# Dependencies: packages MOLECULE / KSPACE / RIGID +# To test with KOKKOS: lmp -k on g 1 -sf kk -pk kokkos neigh half -in in.charmmfsw + +units real +boundary p p p + +newton off +pair_style lj/charmmfsw/coul/long 10 12 +Switching to CHARMM coulomb energy conversion constant (src/KSPACE/pair_lj_charmmfsw_coul_long.cpp:63) +pair_modify mix arithmetic +kspace_style pppm 1e-6 + +atom_style full +bond_style harmonic +angle_style charmm +dihedral_style charmmfsw +special_bonds charmm +improper_style harmonic +timestep 2 + +fix cmap all cmap charmmff.cmap +Reading CMAP parameters from: charmmff.cmap + Read in CMAP data for 2 crossterm types +fix_modify cmap energy yes +read_data data.charmmfsw.gz fix cmap crossterm CMAP +Reading data file ... + orthogonal box = (-24 -24 -24) to (24 24 24) + 1 by 2 by 2 MPI processor grid + reading atoms ... + 10245 atoms + reading velocities ... + 10245 velocities + scanning bonds ... + 4 = max bonds/atom + scanning angles ... + 15 = max angles/atom + scanning dihedrals ... + 48 = max dihedrals/atom + scanning impropers ... + 4 = max impropers/atom + orthogonal box = (-24 -24 -24) to (24 24 24) + 1 by 2 by 2 MPI processor grid + reading bonds ... + 6973 bonds + reading angles ... + 4057 angles + reading dihedrals ... + 1363 dihedrals + reading impropers ... + 70 impropers +Finding 1-2 1-3 1-4 neighbors ... + special bond factors lj: 0 0 0 + special bond factors coul: 0 0 0 + 4 = max # of 1-2 neighbors + 9 = max # of 1-3 neighbors + 17 = max # of 1-4 neighbors + 21 = max # of special neighbors + special bonds CPU = 0.001 seconds + read_data CPU = 0.068 seconds + +neighbor 2 bin +neigh_modify delay 2 every 1 + +fix 1 all shake 1e-6 100 100 m 1.008 a 142 +Finding SHAKE clusters ... + 75 = # of size 2 clusters + 47 = # of size 3 clusters + 9 = # of size 4 clusters + 3265 = # of frozen angles + find clusters CPU = 0.001 seconds +fix 2 all nvt temp 303.15 303.15 100.0 + +thermo 10 +thermo_style custom step etotal evdwl ecoul elong edihed pe ke temp press + +run 100 + +CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE + +Your simulation uses code contributions which should be cited: + +- Type Label Framework: https://doi.org/10.1021/acs.jpcb.3c08419 + +@Article{Gissinger24, + author = {Jacob R. Gissinger, Ilia Nikiforov, Yaser Afshar, Brendon Waters, Moon-ki Choi, Daniel S. Karls, Alexander Stukowski, Wonpil Im, Hendrik Heinz, Axel Kohlmeyer, and Ellad B. Tadmor}, + title = {Type Label Framework for Bonded Force Fields in LAMMPS}, + journal = {J. Phys. Chem. B}, + year = 2024, + volume = 128, + number = 13, + pages = {3282–-3297} +} + +CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE + +PPPM initialization ... + using 12-bit tables for long-range coulomb (src/kspace.cpp:342) + G vector (1/distance) = 0.27938162 + grid = 54 54 54 + stencil order = 5 + estimated absolute RMS force accuracy = 0.00036407395 + estimated relative force accuracy = 1.0963718e-06 + using double precision FFTW3 + 3d grid and FFT values/proc = 70516 40824 +Generated 2016 of 2016 mixed pair_coeff terms from arithmetic mixing rule +Neighbor list info ... + update: every = 1 steps, delay = 2 steps, check = yes + max neighbors/atom: 2000, page size: 100000 + master list distance cutoff = 14 + ghost atom cutoff = 14 + binsize = 7, bins = 7 7 7 + 1 neighbor lists, perpetual/occasional/extra = 1 0 0 + (1) pair lj/charmmfsw/coul/long, perpetual + attributes: half, newton off + pair build: half/bin/newtoff + stencil: full/bin/3d + bin: standard +SHAKE stats (type/ave/delta/count) on step 0 +Bond: 16 1.09 1.38032e-07 6 +Bond: 18 1.09 1.00046e-07 3 +Bond: 34 1.111 1.11388e-06 10 +Bond: 39 1.111 4.83041e-08 5 +Bond: 43 1.111 1.97842e-07 10 +Bond: 44 1.111 1.71815e-06 10 +Bond: 59 1.111 8.42509e-08 2 +Bond: 62 1.111 2.84854e-08 2 +Bond: 63 1.111 2.14153e-07 46 +Bond: 64 1.111 1.59305e-07 18 +Bond: 65 1.08 5.67061e-07 16 +Bond: 66 1.08 1.43965e-06 4 +Bond: 67 1 1.81926e-07 10 +Bond: 68 1.01 0 1 +Bond: 69 1.08 1.34571e-07 5 +Bond: 70 1.09 0 1 +Bond: 71 1.083 0 1 +Bond: 72 0.9572 2.71955e-07 6530 +Bond: 75 1 1.46045e-07 10 +Bond: 79 0.997 5.24499e-07 17 +Bond: 81 1 1.32984e-07 4 +Bond: 84 1.04 7.65389e-07 9 +Bond: 87 1 0 1 +Bond: 95 0.96 5.75241e-07 2 +Bond: 97 1.325 4.3613e-08 3 +Angle: 142 104.52 2.67611e-05 3265 +Per MPI rank memory allocation (min/avg/max) = 76.88 | 77.06 | 77.25 Mbytes + Step TotEng E_vdwl E_coul E_long E_dihed PotEng KinEng Temp Press + 0 -27877.652 3447.5013 144035.68 -182420.51 343.05623 -34213.5 6335.8474 307.44113 -989.27065 + 10 -27879.086 3334.4154 144205.4 -182416.19 348.14696 -34133.566 6254.4808 303.49289 -1211.2863 + 20 -27882.193 3293.7931 144272.04 -182415.87 333.20456 -34116.91 6234.7164 302.53384 -1041.5231 + 30 -27886.779 3177.7183 144344.61 -182409.28 340.77044 -34166.241 6279.462 304.70508 -1538.0247 + 40 -27892.698 3186.4294 144409.85 -182417.01 337.80177 -34097.62 6204.9214 301.08807 -1516.1201 + 50 -27898.215 3198.5531 144426.3 -182405.24 336.58074 -34049.909 6151.6947 298.50529 -1349.4431 + 60 -27900.589 3163.4592 144400.32 -182414.85 341.17705 -34110.926 6210.3369 301.35085 -1695.3697 + 70 -27900.487 3223.7183 144242.71 -182409.21 341.09496 -34188.493 6288.0059 305.11967 -1493.2032 + 80 -27901.07 3274.244 144265.07 -182417.68 344.0409 -34177.343 6276.2725 304.55032 -1273.0263 + 90 -27905.672 3237.6056 144288.71 -182418.22 342.15013 -34187.814 6282.1417 304.83511 -1268.0436 +SHAKE stats (type/ave/delta/count) on step 100 +Bond: 16 1.09 3.78281e-07 6 +Bond: 18 1.09 1.12288e-07 3 +Bond: 34 1.111 7.60709e-07 10 +Bond: 39 1.111 2.37855e-07 5 +Bond: 43 1.111 6.00872e-07 10 +Bond: 44 1.111 3.75324e-07 10 +Bond: 59 1.111 1.12311e-07 2 +Bond: 62 1.111 2.99471e-07 2 +Bond: 63 1.111 6.10589e-07 46 +Bond: 64 1.111 4.50733e-07 18 +Bond: 65 1.08 2.90668e-07 16 +Bond: 66 1.08 1.61592e-07 4 +Bond: 67 1 5.4508e-07 10 +Bond: 68 1.01 0 1 +Bond: 69 1.08 4.1398e-07 5 +Bond: 70 1.09 0 1 +Bond: 71 1.083 0 1 +Bond: 72 0.9572 1.76706e-06 6530 +Bond: 75 1 3.96686e-07 10 +Bond: 79 0.997 7.72922e-07 17 +Bond: 81 1 1.30673e-07 4 +Bond: 84 1.04 1.44551e-07 9 +Bond: 87 1 0 1 +Bond: 95 0.96 1.03526e-07 2 +Bond: 97 1.325 3.64689e-08 3 +Angle: 142 104.52 0.000130126 3265 + 100 -27913.241 3159.0676 144299.1 -182414.94 336.48839 -34254.412 6341.1706 307.69943 -1421.2905 +Loop time of 3.49837 on 4 procs for 100 steps with 10245 atoms + +Performance: 4.939 ns/day, 4.859 hours/ns, 28.585 timesteps/s, 292.851 katom-step/s +99.4% CPU use with 4 MPI tasks x 1 OpenMP threads + +MPI task timing breakdown: +Section | min time | avg time | max time |%varavg| %total +--------------------------------------------------------------- +Pair | 2.4572 | 2.5133 | 2.5634 | 2.6 | 71.84 +Bond | 0.0040264 | 0.0050718 | 0.0069286 | 1.6 | 0.14 +Kspace | 0.45979 | 0.50903 | 0.56364 | 5.6 | 14.55 +Neigh | 0.42029 | 0.42034 | 0.42036 | 0.0 | 12.02 +Comm | 0.013207 | 0.013292 | 0.013404 | 0.1 | 0.38 +Output | 0.00026525 | 0.00029549 | 0.00038249 | 0.0 | 0.01 +Modify | 0.035024 | 0.035546 | 0.03621 | 0.3 | 1.02 +Other | | 0.001504 | | | 0.04 + +Nlocal: 2561.25 ave 2599 max 2520 min +Histogram: 1 1 0 0 0 0 0 0 0 2 +Nghost: 16491.5 ave 16541 max 16442 min +Histogram: 2 0 0 0 0 0 0 0 0 2 +Neighs: 1.99855e+06 ave 2.04035e+06 max 1.95468e+06 min +Histogram: 1 1 0 0 0 0 0 0 0 2 + +Total # of neighbors = 7994217 +Ave neighs/atom = 780.30425 +Ave special neighs/atom = 2.3664226 +Neighbor list builds = 10 +Dangerous builds = 0 + +Total wall time: 0:00:03