From 1f4b955a34875b1cec7cc0fb1733cfe636c143cb Mon Sep 17 00:00:00 2001 From: Richard Berger Date: Thu, 27 Feb 2025 23:35:42 -0700 Subject: [PATCH] add dihedral multi/harmonic/kk --- doc/src/Commands_bond.rst | 2 +- doc/src/dihedral_multi_harmonic.rst | 2 +- src/KOKKOS/dihedral_multi_harmonic_kokkos.cpp | 541 ++++++++++++++++++ src/KOKKOS/dihedral_multi_harmonic_kokkos.h | 102 ++++ src/MOLECULE/dihedral_multi_harmonic.cpp | 2 +- src/MOLECULE/dihedral_multi_harmonic.h | 2 +- 6 files changed, 647 insertions(+), 4 deletions(-) create mode 100644 src/KOKKOS/dihedral_multi_harmonic_kokkos.cpp create mode 100644 src/KOKKOS/dihedral_multi_harmonic_kokkos.h diff --git a/doc/src/Commands_bond.rst b/doc/src/Commands_bond.rst index 40532bdef7..e091c9d44d 100644 --- a/doc/src/Commands_bond.rst +++ b/doc/src/Commands_bond.rst @@ -127,7 +127,7 @@ OPT. * :doc:`harmonic (iko) ` * :doc:`helix (o) ` * :doc:`lepton (o) ` - * :doc:`multi/harmonic (o) ` + * :doc:`multi/harmonic (ko) ` * :doc:`nharmonic (o) ` * :doc:`opls (iko) ` * :doc:`quadratic (o) ` diff --git a/doc/src/dihedral_multi_harmonic.rst b/doc/src/dihedral_multi_harmonic.rst index 176d3815dc..5f6f840d61 100644 --- a/doc/src/dihedral_multi_harmonic.rst +++ b/doc/src/dihedral_multi_harmonic.rst @@ -4,7 +4,7 @@ dihedral_style multi/harmonic command ===================================== -Accelerator Variants: *multi/harmonic/omp* +Accelerator Variants: *multi/harmonic/kk*, *multi/harmonic/omp* Syntax """""" diff --git a/src/KOKKOS/dihedral_multi_harmonic_kokkos.cpp b/src/KOKKOS/dihedral_multi_harmonic_kokkos.cpp new file mode 100644 index 0000000000..3824c1ea3b --- /dev/null +++ b/src/KOKKOS/dihedral_multi_harmonic_kokkos.cpp @@ -0,0 +1,541 @@ +// 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: Richard Berger (LANL) +------------------------------------------------------------------------- */ + +#include "dihedral_multi_harmonic_kokkos.h" + +#include "atom_kokkos.h" +#include "atom_masks.h" +#include "comm.h" +#include "error.h" +#include "force.h" +#include "memory_kokkos.h" +#include "neighbor_kokkos.h" + +#include + +using namespace LAMMPS_NS; + +static constexpr double TOLERANCE = 0.05; +static constexpr double SMALL = 0.001; + +/* ---------------------------------------------------------------------- */ + +template +DihedralMultiHarmonicKokkos::DihedralMultiHarmonicKokkos(LAMMPS *lmp) : DihedralMultiHarmonic(lmp) +{ + kokkosable = 1; + atomKK = (AtomKokkos *) atom; + neighborKK = (NeighborKokkos *) neighbor; + execution_space = ExecutionSpaceFromDevice::space; + datamask_read = X_MASK | F_MASK | Q_MASK | ENERGY_MASK | VIRIAL_MASK; + datamask_modify = F_MASK | ENERGY_MASK | VIRIAL_MASK; + + k_warning_flag = DAT::tdual_int_scalar("Dihedral:warning_flag"); + d_warning_flag = k_warning_flag.view(); + h_warning_flag = k_warning_flag.h_view; + + centroidstressflag = CENTROID_NOTAVAIL; +} + +/* ---------------------------------------------------------------------- */ + +template +DihedralMultiHarmonicKokkos::~DihedralMultiHarmonicKokkos() +{ + if (!copymode) { + memoryKK->destroy_kokkos(k_eatom,eatom); + memoryKK->destroy_kokkos(k_vatom,vatom); + } +} + +/* ---------------------------------------------------------------------- */ + +template +void DihedralMultiHarmonicKokkos::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) { + if ((int)k_eatom.extent(0) < maxeatom) { + memoryKK->destroy_kokkos(k_eatom,eatom); + memoryKK->create_kokkos(k_eatom,eatom,maxeatom,"dihedral:eatom"); + d_eatom = k_eatom.view(); + } else Kokkos::deep_copy(d_eatom,0.0); + } + if (vflag_atom) { + if ((int)k_vatom.extent(0) < maxvatom) { + memoryKK->destroy_kokkos(k_vatom,vatom); + memoryKK->create_kokkos(k_vatom,vatom,maxvatom,"dihedral:vatom"); + d_vatom = k_vatom.view(); + } else Kokkos::deep_copy(d_vatom,0.0); + } + + k_a1.template sync(); + k_a2.template sync(); + k_a3.template sync(); + k_a4.template sync(); + k_a5.template sync(); + + x = atomKK->k_x.view(); + f = atomKK->k_f.view(); + neighborKK->k_dihedrallist.template sync(); + dihedrallist = neighborKK->k_dihedrallist.view(); + int ndihedrallist = neighborKK->ndihedrallist; + nlocal = atom->nlocal; + newton_bond = force->newton_bond; + + h_warning_flag() = 0; + k_warning_flag.modify_host(); + k_warning_flag.template sync(); + + copymode = 1; + + // loop over neighbors of my atoms + + EV_FLOAT ev; + + if (evflag) { + if (newton_bond) { + Kokkos::parallel_reduce(Kokkos::RangePolicy >(0,ndihedrallist),*this,ev); + } else { + Kokkos::parallel_reduce(Kokkos::RangePolicy >(0,ndihedrallist),*this,ev); + } + } else { + if (newton_bond) { + Kokkos::parallel_for(Kokkos::RangePolicy >(0,ndihedrallist),*this); + } else { + Kokkos::parallel_for(Kokkos::RangePolicy >(0,ndihedrallist),*this); + } + } + + // error check + + k_warning_flag.template modify(); + k_warning_flag.sync_host(); + if (h_warning_flag()) + error->warning(FLERR,"Dihedral problem"); + + 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.sync_host(); + } + + if (vflag_atom) { + k_vatom.template modify(); + k_vatom.sync_host(); + } + + copymode = 0; +} + +template +template +KOKKOS_INLINE_FUNCTION +void DihedralMultiHarmonicKokkos::operator()(TagDihedralMultiHarmonicCompute, const int &n, EV_FLOAT& ev) const { + + // The f array is atomic + Kokkos::View::value,Kokkos::MemoryTraits > a_f = f; + + const int i1 = dihedrallist(n,0); + const int i2 = dihedrallist(n,1); + const int i3 = dihedrallist(n,2); + const int i4 = dihedrallist(n,3); + const int type = dihedrallist(n,4); + + // 1st bond + + const F_FLOAT vb1x = x(i1,0) - x(i2,0); + const F_FLOAT vb1y = x(i1,1) - x(i2,1); + const F_FLOAT vb1z = x(i1,2) - x(i2,2); + + // 2nd bond + + const F_FLOAT vb2x = x(i3,0) - x(i2,0); + const F_FLOAT vb2y = x(i3,1) - x(i2,1); + const F_FLOAT vb2z = x(i3,2) - x(i2,2); + + const F_FLOAT vb2xm = -vb2x; + const F_FLOAT vb2ym = -vb2y; + const F_FLOAT vb2zm = -vb2z; + + // 3rd bond + + const F_FLOAT vb3x = x(i4,0) - x(i3,0); + const F_FLOAT vb3y = x(i4,1) - x(i3,1); + const F_FLOAT vb3z = x(i4,2) - x(i3,2); + + // c0 calculation + + const F_FLOAT sb1 = 1.0 / (vb1x * vb1x + vb1y * vb1y + vb1z * vb1z); + const F_FLOAT sb2 = 1.0 / (vb2x * vb2x + vb2y * vb2y + vb2z * vb2z); + const F_FLOAT sb3 = 1.0 / (vb3x * vb3x + vb3y * vb3y + vb3z * vb3z); + + const F_FLOAT rb1 = sqrt(sb1); + const F_FLOAT rb3 = sqrt(sb3); + + F_FLOAT c0 = (vb1x * vb3x + vb1y * vb3y + vb1z * vb3z) * rb1 * rb3; + + // 1st and 2nd angle + + F_FLOAT b1mag2 = vb1x * vb1x + vb1y * vb1y + vb1z * vb1z; + F_FLOAT b1mag = sqrt(b1mag2); + F_FLOAT b2mag2 = vb2x * vb2x + vb2y * vb2y + vb2z * vb2z; + F_FLOAT b2mag = sqrt(b2mag2); + F_FLOAT b3mag2 = vb3x * vb3x + vb3y * vb3y + vb3z * vb3z; + F_FLOAT b3mag = sqrt(b3mag2); + + F_FLOAT ctmp = vb1x * vb2x + vb1y * vb2y + vb1z * vb2z; + F_FLOAT r12c1 = 1.0 / (b1mag * b2mag); + F_FLOAT c1mag = ctmp * r12c1; + + ctmp = vb2xm * vb3x + vb2ym * vb3y + vb2zm * vb3z; + F_FLOAT r12c2 = 1.0 / (b2mag * b3mag); + F_FLOAT c2mag = ctmp * r12c2; + + // cos and sin of 2 angles and final c + + F_FLOAT sin2 = MAX(1.0 - c1mag * c1mag, 0.0); + F_FLOAT sc1 = sqrt(sin2); + if (sc1 < SMALL) sc1 = SMALL; + sc1 = 1.0 / sc1; + + sin2 = MAX(1.0 - c2mag * c2mag, 0.0); + F_FLOAT sc2 = sqrt(sin2); + if (sc2 < SMALL) sc2 = SMALL; + sc2 = 1.0 / sc2; + + F_FLOAT s1 = sc1 * sc1; + F_FLOAT s2 = sc2 * sc2; + F_FLOAT s12 = sc1 * sc2; + F_FLOAT c = (c0 + c1mag * c2mag) * s12; + + // error check + + if ((c > 1.0 + TOLERANCE || c < (-1.0 - TOLERANCE)) && !d_warning_flag()) + d_warning_flag() = 1; + + if (c > 1.0) c = 1.0; + if (c < -1.0) c = -1.0; + + // force & energy + // p = sum (i=1,5) a_i * c**(i-1) + // pd = dp/dc + + F_FLOAT p = d_a1[type] + c * (d_a2[type] + c * (d_a3[type] + c * (d_a4[type] + c * d_a5[type]))); + F_FLOAT pd = d_a2[type] + c * (2.0 * d_a3[type] + c * (3.0 * d_a4[type] + c * 4.0 * d_a5[type])); + + E_FLOAT edihedral = 0.0; + if (eflag) edihedral = p; + + const F_FLOAT a = pd; + c = c * a; + s12 = s12 * a; + const F_FLOAT a11 = c * sb1 * s1; + const F_FLOAT a22 = -sb2 * (2.0 * c0 * s12 - c * (s1 + s2)); + const F_FLOAT a33 = c * sb3 * s2; + const F_FLOAT a12 = -r12c1 * (c1mag * c * s1 + c2mag * s12); + const F_FLOAT a13 = -rb1 * rb3 * s12; + const F_FLOAT a23 = r12c2 * (c2mag * c * s2 + c1mag * s12); + + const F_FLOAT sx2 = a12 * vb1x + a22 * vb2x + a23 * vb3x; + const F_FLOAT sy2 = a12 * vb1y + a22 * vb2y + a23 * vb3y; + const F_FLOAT sz2 = a12 * vb1z + a22 * vb2z + a23 * vb3z; + + F_FLOAT f1[3],f2[3],f3[3],f4[3]; + f1[0] = a11 * vb1x + a12 * vb2x + a13 * vb3x; + f1[1] = a11 * vb1y + a12 * vb2y + a13 * vb3y; + f1[2] = a11 * vb1z + a12 * vb2z + a13 * vb3z; + + f2[0] = -sx2 - f1[0]; + f2[1] = -sy2 - f1[1]; + f2[2] = -sz2 - f1[2]; + + f4[0] = a13 * vb1x + a23 * vb2x + a33 * vb3x; + f4[1] = a13 * vb1y + a23 * vb2y + a33 * vb3y; + f4[2] = a13 * vb1z + a23 * vb2z + a33 * vb3z; + + f3[0] = sx2 - f4[0]; + f3[1] = sy2 - f4[1]; + f3[2] = sz2 - f4[2]; + + // apply force to each of 4 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) += f2[0]; + a_f(i2,1) += f2[1]; + a_f(i2,2) += f2[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 (NEWTON_BOND || i4 < nlocal) { + a_f(i4,0) += f4[0]; + a_f(i4,1) += f4[1]; + a_f(i4,2) += f4[2]; + } + + if (EVFLAG) + ev_tally(ev,i1,i2,i3,i4,edihedral,f1,f3,f4, + vb1x,vb1y,vb1z,vb2x,vb2y,vb2z,vb3x,vb3y,vb3z); +} + +template +template +KOKKOS_INLINE_FUNCTION +void DihedralMultiHarmonicKokkos::operator()(TagDihedralMultiHarmonicCompute, const int &n) const { + EV_FLOAT ev; + this->template operator()(TagDihedralMultiHarmonicCompute(), n, ev); +} + +/* ---------------------------------------------------------------------- */ + +template +void DihedralMultiHarmonicKokkos::allocate() +{ + DihedralMultiHarmonic::allocate(); + + int n = atom->ndihedraltypes; + k_a1 = DAT::tdual_ffloat_1d("DihedralMultiHarmonic::a1",n+1); + k_a2 = DAT::tdual_ffloat_1d("DihedralMultiHarmonic::a2",n+1); + k_a3 = DAT::tdual_ffloat_1d("DihedralMultiHarmonic::a3",n+1); + k_a4 = DAT::tdual_ffloat_1d("DihedralMultiHarmonic::a4",n+1); + k_a5 = DAT::tdual_ffloat_1d("DihedralMultiHarmonic::a5",n+1); + + d_a1 = k_a1.template view(); + d_a2 = k_a2.template view(); + d_a3 = k_a3.template view(); + d_a4 = k_a4.template view(); + d_a5 = k_a5.template view(); +} + +/* ---------------------------------------------------------------------- + set coeffs for one type +------------------------------------------------------------------------- */ + +template +void DihedralMultiHarmonicKokkos::coeff(int narg, char **arg) +{ + DihedralMultiHarmonic::coeff(narg, arg); + + int n = atom->ndihedraltypes; + for (int i = 1; i <= n; i++) { + k_a1.h_view[i] = a1[i]; + k_a2.h_view[i] = a2[i]; + k_a3.h_view[i] = a3[i]; + k_a4.h_view[i] = a4[i]; + k_a5.h_view[i] = a5[i]; + } + + k_a1.modify_host(); + k_a2.modify_host(); + k_a3.modify_host(); + k_a4.modify_host(); + k_a5.modify_host(); +} + +/* ---------------------------------------------------------------------- + proc 0 reads coeffs from restart file, bcasts them +------------------------------------------------------------------------- */ + +template +void DihedralMultiHarmonicKokkos::read_restart(FILE *fp) +{ + DihedralMultiHarmonic::read_restart(fp); + + int n = atom->ndihedraltypes; + for (int i = 1; i <= n; i++) { + k_a1.h_view[i] = a1[i]; + k_a2.h_view[i] = a2[i]; + k_a3.h_view[i] = a3[i]; + k_a4.h_view[i] = a4[i]; + k_a5.h_view[i] = a5[i]; + } + + k_a1.modify_host(); + k_a2.modify_host(); + k_a3.modify_host(); + k_a4.modify_host(); + k_a5.modify_host(); +} + +/* ---------------------------------------------------------------------- + tally energy and virial into global and per-atom accumulators + virial = r1F1 + r2F2 + r3F3 + r4F4 = (r1-r2) F1 + (r3-r2) F3 + (r4-r2) F4 + = (r1-r2) F1 + (r3-r2) F3 + (r4-r3 + r3-r2) F4 + = vb1*f1 + vb2*f3 + (vb3+vb2)*f4 +------------------------------------------------------------------------- */ + +template +//template +KOKKOS_INLINE_FUNCTION +void DihedralMultiHarmonicKokkos::ev_tally(EV_FLOAT &ev, const int i1, const int i2, const int i3, const int i4, + F_FLOAT &edihedral, F_FLOAT *f1, F_FLOAT *f3, F_FLOAT *f4, + const F_FLOAT &vb1x, const F_FLOAT &vb1y, const F_FLOAT &vb1z, + const F_FLOAT &vb2x, const F_FLOAT &vb2y, const F_FLOAT &vb2z, + const F_FLOAT &vb3x, const F_FLOAT &vb3y, const F_FLOAT &vb3z) const +{ + E_FLOAT edihedralquarter; + F_FLOAT v[6]; + + // The eatom and vatom arrays are atomic + Kokkos::View::value,Kokkos::MemoryTraits > v_eatom = k_eatom.view(); + Kokkos::View::value,Kokkos::MemoryTraits > v_vatom = k_vatom.view(); + + if (eflag_either) { + if (eflag_global) { + if (newton_bond) ev.evdwl += edihedral; + else { + edihedralquarter = 0.25*edihedral; + if (i1 < nlocal) ev.evdwl += edihedralquarter; + if (i2 < nlocal) ev.evdwl += edihedralquarter; + if (i3 < nlocal) ev.evdwl += edihedralquarter; + if (i4 < nlocal) ev.evdwl += edihedralquarter; + } + } + if (eflag_atom) { + edihedralquarter = 0.25*edihedral; + if (newton_bond || i1 < nlocal) v_eatom[i1] += edihedralquarter; + if (newton_bond || i2 < nlocal) v_eatom[i2] += edihedralquarter; + if (newton_bond || i3 < nlocal) v_eatom[i3] += edihedralquarter; + if (newton_bond || i4 < nlocal) v_eatom[i4] += edihedralquarter; + } + } + + if (vflag_either) { + v[0] = vb1x*f1[0] + vb2x*f3[0] + (vb3x+vb2x)*f4[0]; + v[1] = vb1y*f1[1] + vb2y*f3[1] + (vb3y+vb2y)*f4[1]; + v[2] = vb1z*f1[2] + vb2z*f3[2] + (vb3z+vb2z)*f4[2]; + v[3] = vb1x*f1[1] + vb2x*f3[1] + (vb3x+vb2x)*f4[1]; + v[4] = vb1x*f1[2] + vb2x*f3[2] + (vb3x+vb2x)*f4[2]; + v[5] = vb1y*f1[2] + vb2y*f3[2] + (vb3y+vb2y)*f4[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 (i1 < nlocal) { + ev.v[0] += 0.25*v[0]; + ev.v[1] += 0.25*v[1]; + ev.v[2] += 0.25*v[2]; + ev.v[3] += 0.25*v[3]; + ev.v[4] += 0.25*v[4]; + ev.v[5] += 0.25*v[5]; + } + if (i2 < nlocal) { + ev.v[0] += 0.25*v[0]; + ev.v[1] += 0.25*v[1]; + ev.v[2] += 0.25*v[2]; + ev.v[3] += 0.25*v[3]; + ev.v[4] += 0.25*v[4]; + ev.v[5] += 0.25*v[5]; + } + if (i3 < nlocal) { + ev.v[0] += 0.25*v[0]; + ev.v[1] += 0.25*v[1]; + ev.v[2] += 0.25*v[2]; + ev.v[3] += 0.25*v[3]; + ev.v[4] += 0.25*v[4]; + ev.v[5] += 0.25*v[5]; + } + if (i4 < nlocal) { + ev.v[0] += 0.25*v[0]; + ev.v[1] += 0.25*v[1]; + ev.v[2] += 0.25*v[2]; + ev.v[3] += 0.25*v[3]; + ev.v[4] += 0.25*v[4]; + ev.v[5] += 0.25*v[5]; + } + } + } + + if (vflag_atom) { + if (newton_bond || i1 < nlocal) { + v_vatom(i1,0) += 0.25*v[0]; + v_vatom(i1,1) += 0.25*v[1]; + v_vatom(i1,2) += 0.25*v[2]; + v_vatom(i1,3) += 0.25*v[3]; + v_vatom(i1,4) += 0.25*v[4]; + v_vatom(i1,5) += 0.25*v[5]; + } + if (newton_bond || i2 < nlocal) { + v_vatom(i2,0) += 0.25*v[0]; + v_vatom(i2,1) += 0.25*v[1]; + v_vatom(i2,2) += 0.25*v[2]; + v_vatom(i2,3) += 0.25*v[3]; + v_vatom(i2,4) += 0.25*v[4]; + v_vatom(i2,5) += 0.25*v[5]; + } + if (newton_bond || i3 < nlocal) { + v_vatom(i3,0) += 0.25*v[0]; + v_vatom(i3,1) += 0.25*v[1]; + v_vatom(i3,2) += 0.25*v[2]; + v_vatom(i3,3) += 0.25*v[3]; + v_vatom(i3,4) += 0.25*v[4]; + v_vatom(i3,5) += 0.25*v[5]; + } + if (newton_bond || i4 < nlocal) { + v_vatom(i4,0) += 0.25*v[0]; + v_vatom(i4,1) += 0.25*v[1]; + v_vatom(i4,2) += 0.25*v[2]; + v_vatom(i4,3) += 0.25*v[3]; + v_vatom(i4,4) += 0.25*v[4]; + v_vatom(i4,5) += 0.25*v[5]; + } + } + } +} + +/* ---------------------------------------------------------------------- */ + +namespace LAMMPS_NS { +template class DihedralMultiHarmonicKokkos; +#ifdef LMP_KOKKOS_GPU +template class DihedralMultiHarmonicKokkos; +#endif +} + diff --git a/src/KOKKOS/dihedral_multi_harmonic_kokkos.h b/src/KOKKOS/dihedral_multi_harmonic_kokkos.h new file mode 100644 index 0000000000..68c07ddb54 --- /dev/null +++ b/src/KOKKOS/dihedral_multi_harmonic_kokkos.h @@ -0,0 +1,102 @@ +/* -*- 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 DIHEDRAL_CLASS +// clang-format off +DihedralStyle(multi/harmonic/kk,DihedralMultiHarmonicKokkos); +DihedralStyle(multi/harmonic/kk/device,DihedralMultiHarmonicKokkos); +DihedralStyle(multi/harmonic/kk/host,DihedralMultiHarmonicKokkos); +// clang-format on +#else + +// clang-format off +#ifndef LMP_DIHEDRAL_MULTI_HARMONIC_KOKKOS_H +#define LMP_DIHEDRAL_MULTI_HARMONIC_KOKKOS_H + +#include "dihedral_multi_harmonic.h" +#include "kokkos_type.h" + +namespace LAMMPS_NS { + +template +struct TagDihedralMultiHarmonicCompute{}; + +template +class DihedralMultiHarmonicKokkos : public DihedralMultiHarmonic { + public: + typedef DeviceType device_type; + typedef EV_FLOAT value_type; + typedef ArrayTypes AT; + + DihedralMultiHarmonicKokkos(class LAMMPS *); + ~DihedralMultiHarmonicKokkos() override; + void compute(int, int) override; + void coeff(int, char **) override; + void read_restart(FILE *) override; + + template + KOKKOS_INLINE_FUNCTION + void operator()(TagDihedralMultiHarmonicCompute, const int&, EV_FLOAT&) const; + + template + KOKKOS_INLINE_FUNCTION + void operator()(TagDihedralMultiHarmonicCompute, const int&) const; + + //template + KOKKOS_INLINE_FUNCTION + void ev_tally(EV_FLOAT &ev, const int i1, const int i2, const int i3, const int i4, + F_FLOAT &edihedral, F_FLOAT *f1, F_FLOAT *f3, F_FLOAT *f4, + const F_FLOAT &vb1x, const F_FLOAT &vb1y, const F_FLOAT &vb1z, + const F_FLOAT &vb2x, const F_FLOAT &vb2y, const F_FLOAT &vb2z, + const F_FLOAT &vb3x, const F_FLOAT &vb3y, const F_FLOAT &vb3z) const; + + DAT::tdual_efloat_1d k_eatom; + DAT::tdual_virial_array k_vatom; + + protected: + + class NeighborKokkos *neighborKK; + + typename AT::t_x_array_randomread x; + typename AT::t_f_array f; + typename AT::t_int_2d dihedrallist; + typename ArrayTypes::t_efloat_1d d_eatom; + typename ArrayTypes::t_virial_array d_vatom; + + int nlocal,newton_bond; + int eflag,vflag; + + DAT::tdual_int_scalar k_warning_flag; + typename AT::t_int_scalar d_warning_flag; + HAT::t_int_scalar h_warning_flag; + + DAT::tdual_ffloat_1d k_a1; + DAT::tdual_ffloat_1d k_a2; + DAT::tdual_ffloat_1d k_a3; + DAT::tdual_ffloat_1d k_a4; + DAT::tdual_ffloat_1d k_a5; + + typename AT::t_ffloat_1d d_a1; + typename AT::t_ffloat_1d d_a2; + typename AT::t_ffloat_1d d_a3; + typename AT::t_ffloat_1d d_a4; + typename AT::t_ffloat_1d d_a5; + + void allocate() override; +}; + +} + +#endif +#endif + diff --git a/src/MOLECULE/dihedral_multi_harmonic.cpp b/src/MOLECULE/dihedral_multi_harmonic.cpp index 2d1e16b9e4..6836b308fd 100644 --- a/src/MOLECULE/dihedral_multi_harmonic.cpp +++ b/src/MOLECULE/dihedral_multi_harmonic.cpp @@ -43,7 +43,7 @@ DihedralMultiHarmonic::DihedralMultiHarmonic(LAMMPS *_lmp) : Dihedral(_lmp) DihedralMultiHarmonic::~DihedralMultiHarmonic() { - if (allocated) { + if (allocated && !copymode) { memory->destroy(setflag); memory->destroy(a1); memory->destroy(a2); diff --git a/src/MOLECULE/dihedral_multi_harmonic.h b/src/MOLECULE/dihedral_multi_harmonic.h index 45f1112b4f..b1f46bd4bf 100644 --- a/src/MOLECULE/dihedral_multi_harmonic.h +++ b/src/MOLECULE/dihedral_multi_harmonic.h @@ -38,7 +38,7 @@ class DihedralMultiHarmonic : public Dihedral { protected: double *a1, *a2, *a3, *a4, *a5; - void allocate(); + virtual void allocate(); }; } // namespace LAMMPS_NS