From 782ca9e0ff366c8a2e540bfc08d558155357fac5 Mon Sep 17 00:00:00 2001 From: Stan Gerald Moore Date: Fri, 1 Dec 2023 14:46:30 -0700 Subject: [PATCH 01/70] Thread over neighbors in addition to atoms when using a half neighbor list --- src/KOKKOS/kokkos.cpp | 4 +- src/KOKKOS/pair_kokkos.h | 318 ++++++++++++++++++++++++++++----------- 2 files changed, 236 insertions(+), 86 deletions(-) diff --git a/src/KOKKOS/kokkos.cpp b/src/KOKKOS/kokkos.cpp index c963cd52d0..5572f69901 100644 --- a/src/KOKKOS/kokkos.cpp +++ b/src/KOKKOS/kokkos.cpp @@ -608,8 +608,8 @@ void KokkosLMP::accelerator(int narg, char **arg) force->newton = force->newton_pair = force->newton_bond = newtonflag; - if (neigh_thread && neighflag != FULL) - error->all(FLERR,"Must use KOKKOS package option 'neigh full' with 'neigh/thread on'"); + if (neigh_thread && newtonflag) + error->all(FLERR,"Must use KOKKOS package option 'newton off' with 'neigh/thread on'"); neighbor->binsize_user = binsize; if (binsize <= 0.0) neighbor->binsizeflag = 0; diff --git a/src/KOKKOS/pair_kokkos.h b/src/KOKKOS/pair_kokkos.h index d3c766f5ae..c0b81cc594 100644 --- a/src/KOKKOS/pair_kokkos.h +++ b/src/KOKKOS/pair_kokkos.h @@ -116,6 +116,7 @@ struct PairComputeFunctor { // Loop over neighbors of one atom without coulomb interaction // This function is called in parallel + template KOKKOS_FUNCTION EV_FLOAT compute_item(const int& ii, @@ -161,7 +162,7 @@ struct PairComputeFunctor { fytmp += dely*fpair; fztmp += delz*fpair; - if ((NEIGHFLAG==HALF || NEIGHFLAG==HALFTHREAD) && (NEWTON_PAIR || j < c.nlocal)) { + if ((NEIGHFLAG == HALF || NEIGHFLAG == HALFTHREAD) && (NEWTON_PAIR || j < c.nlocal)) { a_f(j,0) -= delx*fpair; a_f(j,1) -= dely*fpair; a_f(j,2) -= delz*fpair; @@ -169,9 +170,9 @@ struct PairComputeFunctor { if (EVFLAG) { F_FLOAT evdwl = 0.0; - if (c.eflag) { + if (c.eflag_either) { evdwl = factor_lj * c.template compute_evdwl(rsq,i,j,itype,jtype); - ev.evdwl += (((NEIGHFLAG==HALF || NEIGHFLAG==HALFTHREAD)&&(NEWTON_PAIR||(j KOKKOS_FUNCTION EV_FLOAT compute_item(const int& ii, @@ -241,7 +243,7 @@ struct PairComputeFunctor { fytmp += dely*fpair; fztmp += delz*fpair; - if ((NEIGHFLAG==HALF || NEIGHFLAG==HALFTHREAD) && (NEWTON_PAIR || j < c.nlocal)) { + if ((NEIGHFLAG == HALF || NEIGHFLAG == HALFTHREAD) && (NEWTON_PAIR || j < c.nlocal)) { a_f(j,0) -= delx*fpair; a_f(j,1) -= dely*fpair; a_f(j,2) -= delz*fpair; @@ -250,14 +252,14 @@ struct PairComputeFunctor { if (EVFLAG) { F_FLOAT evdwl = 0.0; F_FLOAT ecoul = 0.0; - if (c.eflag) { + if (c.eflag_either) { if (rsq < (STACKPARAMS?c.m_cut_ljsq[itype][jtype]:c.d_cut_ljsq(itype,jtype))) { evdwl = factor_lj * c.template compute_evdwl(rsq,i,j,itype,jtype); - ev.evdwl += (((NEIGHFLAG==HALF || NEIGHFLAG==HALFTHREAD)&&(NEWTON_PAIR||(j(rsq,i,j,itype,jtype,factor_coul,qtmp); - ev.ecoul += (((NEIGHFLAG==HALF || NEIGHFLAG==HALFTHREAD)&&(NEWTON_PAIR||(j::member_type team, const NeighListKokkos &list, const NoCoulTag&) const { + auto a_f = dup_f.template access::value>(); + const int inum = team.league_size(); const int atoms_per_team = team.team_size(); const int firstatom = team.league_rank()*atoms_per_team; @@ -292,7 +297,7 @@ struct PairComputeFunctor { const X_FLOAT ztmp = c.x(i,2); const int itype = c.type(i); - if (ZEROFLAG) { + if (NEIGHFLAG == FULL && ZEROFLAG) { Kokkos::single(Kokkos::PerThread(team), [&] (){ f(i,0) = 0.0; f(i,1) = 0.0; @@ -321,35 +326,49 @@ struct PairComputeFunctor { const F_FLOAT fpair = factor_lj*c.template compute_fpair(rsq,i,j,itype,jtype); - ftmp.x += delx*fpair; - ftmp.y += dely*fpair; - ftmp.z += delz*fpair; + const F_FLOAT fx = delx*fpair; + const F_FLOAT fy = dely*fpair; + const F_FLOAT fz = delz*fpair; + + ftmp.x += fx; + ftmp.y += fy; + ftmp.z += fz; + + if ((NEIGHFLAG == HALF || NEIGHFLAG == HALFTHREAD) && j < c.nlocal) { + a_f(j,0) -= fx; + a_f(j,1) -= fy; + a_f(j,2) -= fz; + } } },fsum); Kokkos::single(Kokkos::PerThread(team), [&] () { - f(i,0) += fsum.x; - f(i,1) += fsum.y; - f(i,2) += fsum.z; + a_f(i,0) += fsum.x; + a_f(i,1) += fsum.y; + a_f(i,2) += fsum.z; }); }); } - // Use TeamPolicy, assume Newton off, Full Neighborlist, and no energy/virial + // TeamPolicy, newton off, and no energy/virial // Loop over neighbors of one atom with coulomb interaction // This function is called in parallel + KOKKOS_FUNCTION void compute_item_team(typename Kokkos::TeamPolicy::member_type team, const NeighListKokkos &list, const CoulTag& ) const { + auto a_f = dup_f.template access::value>(); + const int inum = team.league_size(); const int atoms_per_team = team.team_size(); int firstatom = team.league_rank()*atoms_per_team; int lastatom = firstatom + atoms_per_team < inum ? firstatom + atoms_per_team : inum; Kokkos::parallel_for(Kokkos::TeamThreadRange(team, firstatom, lastatom), [&] (const int &ii) { + const int i = list.d_ilist[ii]; const X_FLOAT xtmp = c.x(i,0); const X_FLOAT ytmp = c.x(i,1); @@ -357,8 +376,9 @@ struct PairComputeFunctor { const int itype = c.type(i); const F_FLOAT qtmp = c.q(i); - if (ZEROFLAG) { - Kokkos::single(Kokkos::PerThread(team), [&] (){ + if (NEIGHFLAG == FULL && ZEROFLAG) { + Kokkos::single(Kokkos::PerThread(team), [&] () + { f(i,0) = 0.0; f(i,1) = 0.0; f(i,2) = 0.0; @@ -391,34 +411,50 @@ struct PairComputeFunctor { if (rsq < (STACKPARAMS?c.m_cut_coulsq[itype][jtype]:c.d_cut_coulsq(itype,jtype))) fpair+=c.template compute_fcoul(rsq,i,j,itype,jtype,factor_coul,qtmp); - ftmp.x += delx*fpair; - ftmp.y += dely*fpair; - ftmp.z += delz*fpair; + const F_FLOAT fx = delx*fpair; + const F_FLOAT fy = dely*fpair; + const F_FLOAT fz = delz*fpair; + + ftmp.x += fx; + ftmp.y += fy; + ftmp.z += fz; + + if ((NEIGHFLAG == HALF || NEIGHFLAG == HALFTHREAD) && j < c.nlocal) { + a_f(j,0) -= fx; + a_f(j,1) -= fy; + a_f(j,2) -= fz; + } } + },fsum); Kokkos::single(Kokkos::PerThread(team), [&] () { - f(i,0) += fsum.x; - f(i,1) += fsum.y; - f(i,2) += fsum.z; + a_f(i,0) += fsum.x; + a_f(i,1) += fsum.y; + a_f(i,2) += fsum.z; }); }); } - - // Use TeamPolicy, assume Newton off, Full Neighborlist, and energy/virial + // TeamPolicy, newton off, and energy/virial // Loop over neighbors of one atom without coulomb interaction // This function is called in parallel + KOKKOS_FUNCTION EV_FLOAT compute_item_team_ev(typename Kokkos::TeamPolicy::member_type team, const NeighListKokkos &list, const NoCoulTag&) const { + auto a_f = dup_f.template access::value>(); + auto a_eatom = dup_eatom.template access::value>(); + auto a_vatom = dup_vatom.template access::value>(); + EV_FLOAT ev; const int inum = team.league_size(); const int atoms_per_team = team.team_size(); const int firstatom = team.league_rank()*atoms_per_team; const int lastatom = firstatom + atoms_per_team < inum ? firstatom + atoms_per_team : inum; + Kokkos::parallel_for(Kokkos::TeamThreadRange(team, firstatom, lastatom), [&] (const int &ii) { const int i = list.d_ilist[ii]; @@ -427,8 +463,9 @@ struct PairComputeFunctor { const X_FLOAT ztmp = c.x(i,2); const int itype = c.type(i); - if (ZEROFLAG) { - Kokkos::single(Kokkos::PerThread(team), [&] (){ + if (NEIGHFLAG == FULL && ZEROFLAG) { + Kokkos::single(Kokkos::PerThread(team), [&] () + { f(i,0) = 0.0; f(i,1) = 0.0; f(i,2) = 0.0; @@ -456,37 +493,85 @@ struct PairComputeFunctor { const F_FLOAT fpair = factor_lj*c.template compute_fpair(rsq,i,j,itype,jtype); - fev_tmp.f[0] += delx*fpair; - fev_tmp.f[1] += dely*fpair; - fev_tmp.f[2] += delz*fpair; + const F_FLOAT fx = delx*fpair; + const F_FLOAT fy = dely*fpair; + const F_FLOAT fz = delz*fpair; + + fev_tmp.f[0] += fx; + fev_tmp.f[1] += fy; + fev_tmp.f[2] += fz; + + const int I_CONTRIB = (NEIGHFLAG == HALF || NEIGHFLAG == HALFTHREAD); + const int J_CONTRIB = ((NEIGHFLAG == HALF || NEIGHFLAG == HALFTHREAD) && j < c.nlocal); + const E_FLOAT factor = J_CONTRIB?1.0:0.5; + + if (J_CONTRIB) { + a_f(j,0) -= fx; + a_f(j,1) -= fy; + a_f(j,2) -= fz; + } F_FLOAT evdwl = 0.0; - if (c.eflag) { + if (c.eflag_either) { evdwl = factor_lj * c.template compute_evdwl(rsq,i,j,itype,jtype); - fev_tmp.evdwl += 0.5*evdwl; + fev_tmp.evdwl += factor * evdwl; + + if (c.eflag_atom) { + const E_FLOAT epairhalf = 0.5 * evdwl; + + if (I_CONTRIB) + a_eatom[i] += epairhalf; + + if (J_CONTRIB) + a_eatom[j] += epairhalf; + } } + if (c.vflag_either) { - fev_tmp.v[0] += 0.5*delx*delx*fpair; - fev_tmp.v[1] += 0.5*dely*dely*fpair; - fev_tmp.v[2] += 0.5*delz*delz*fpair; - fev_tmp.v[3] += 0.5*delx*dely*fpair; - fev_tmp.v[4] += 0.5*delx*delz*fpair; - fev_tmp.v[5] += 0.5*dely*delz*fpair; + const E_FLOAT v0 = delx*delx*fpair; + const E_FLOAT v1 = dely*dely*fpair; + const E_FLOAT v2 = delz*delz*fpair; + const E_FLOAT v3 = delx*dely*fpair; + const E_FLOAT v4 = delx*delz*fpair; + const E_FLOAT v5 = dely*delz*fpair; + + fev_tmp.v[0] += factor*v0; + fev_tmp.v[1] += factor*v1; + fev_tmp.v[2] += factor*v2; + fev_tmp.v[3] += factor*v3; + fev_tmp.v[4] += factor*v4; + fev_tmp.v[5] += factor*v5; + + if (c.vflag_atom) { + if (I_CONTRIB) { + a_vatom(i,0) += 0.5*v0; + a_vatom(i,1) += 0.5*v1; + a_vatom(i,2) += 0.5*v2; + a_vatom(i,3) += 0.5*v3; + a_vatom(i,4) += 0.5*v4; + a_vatom(i,5) += 0.5*v5; + } + if (J_CONTRIB) { + a_vatom(j,0) += 0.5*v0; + a_vatom(j,1) += 0.5*v1; + a_vatom(j,2) += 0.5*v2; + a_vatom(j,3) += 0.5*v3; + a_vatom(j,4) += 0.5*v4; + a_vatom(j,5) += 0.5*v5; + } + } } } },fev); Kokkos::single(Kokkos::PerThread(team), [&] () { - f(i,0) += fev.f[0]; - f(i,1) += fev.f[1]; - f(i,2) += fev.f[2]; + a_f(i,0) += fev.f[0]; + a_f(i,1) += fev.f[1]; + a_f(i,2) += fev.f[2]; if (c.eflag_global) ev.evdwl += fev.evdwl; - if (c.eflag_atom) - d_eatom(i) += fev.evdwl; - if (c.vflag_global) { ev.v[0] += fev.v[0]; ev.v[1] += fev.v[1]; @@ -496,26 +581,37 @@ struct PairComputeFunctor { ev.v[5] += fev.v[5]; } - if (c.vflag_atom) { - d_vatom(i,0) += fev.v[0]; - d_vatom(i,1) += fev.v[1]; - d_vatom(i,2) += fev.v[2]; - d_vatom(i,3) += fev.v[3]; - d_vatom(i,4) += fev.v[4]; - d_vatom(i,5) += fev.v[5]; + if (NEIGHFLAG == FULL) { + + if (c.eflag_atom) + a_eatom(i) += fev.evdwl; + + if (c.vflag_atom) { + a_vatom(i,0) += fev.v[0]; + a_vatom(i,1) += fev.v[1]; + a_vatom(i,2) += fev.v[2]; + a_vatom(i,3) += fev.v[3]; + a_vatom(i,4) += fev.v[4]; + a_vatom(i,5) += fev.v[5]; + } } }); }); return ev; } - // Use TeamPolicy, assume Newton off, Full Neighborlist, and energy/virial + // TeamPolicy, newton off, and energy/virial // Loop over neighbors of one atom with coulomb interaction // This function is called in parallel + KOKKOS_FUNCTION EV_FLOAT compute_item_team_ev(typename Kokkos::TeamPolicy::member_type team, const NeighListKokkos &list, const CoulTag& ) const { + auto a_f = dup_f.template access::value>(); + auto a_eatom = dup_eatom.template access::value>(); + auto a_vatom = dup_vatom.template access::value>(); + EV_FLOAT ev; const int inum = team.league_size(); @@ -566,45 +662,92 @@ struct PairComputeFunctor { if (rsq < (STACKPARAMS?c.m_cut_coulsq[itype][jtype]:c.d_cut_coulsq(itype,jtype))) fpair+=c.template compute_fcoul(rsq,i,j,itype,jtype,factor_coul,qtmp); - fev_tmp.f[0] += delx*fpair; - fev_tmp.f[1] += dely*fpair; - fev_tmp.f[2] += delz*fpair; + const F_FLOAT fx = delx*fpair; + const F_FLOAT fy = dely*fpair; + const F_FLOAT fz = delz*fpair; + + fev_tmp.f[0] += fx; + fev_tmp.f[1] += fy; + fev_tmp.f[2] += fz; + + const int I_CONTRIB = (NEIGHFLAG == HALF || NEIGHFLAG == HALFTHREAD); + const int J_CONTRIB = ((NEIGHFLAG == HALF || NEIGHFLAG == HALFTHREAD) && j < c.nlocal); + const E_FLOAT factor = J_CONTRIB?1.0:0.5; + + if ((NEIGHFLAG == HALF || NEIGHFLAG == HALFTHREAD) && j < c.nlocal) { + a_f(j,0) -= fx; + a_f(j,1) -= fy; + a_f(j,2) -= fz; + } F_FLOAT evdwl = 0.0; F_FLOAT ecoul = 0.0; - if (c.eflag) { + if (c.eflag_either) { if (rsq < (STACKPARAMS?c.m_cut_ljsq[itype][jtype]:c.d_cut_ljsq(itype,jtype))) { evdwl = factor_lj * c.template compute_evdwl(rsq,i,j,itype,jtype); - fev_tmp.evdwl += 0.5*evdwl; + fev_tmp.evdwl += factor * evdwl; } if (rsq < (STACKPARAMS?c.m_cut_coulsq[itype][jtype]:c.d_cut_coulsq(itype,jtype))) { ecoul = c.template compute_ecoul(rsq,i,j,itype,jtype,factor_coul,qtmp); - fev_tmp.ecoul += 0.5*ecoul; + fev_tmp.ecoul += factor * ecoul; + } + + + if (c.eflag_atom) { + const E_FLOAT epairhalf = 0.5 * (evdwl + ecoul); + + if (I_CONTRIB) + a_eatom[i] += epairhalf; + + if (J_CONTRIB) + a_eatom[j] += epairhalf; } } + if (c.vflag_either) { - fev_tmp.v[0] += 0.5*delx*delx*fpair; - fev_tmp.v[1] += 0.5*dely*dely*fpair; - fev_tmp.v[2] += 0.5*delz*delz*fpair; - fev_tmp.v[3] += 0.5*delx*dely*fpair; - fev_tmp.v[4] += 0.5*delx*delz*fpair; - fev_tmp.v[5] += 0.5*dely*delz*fpair; + const E_FLOAT v0 = delx*delx*fpair; + const E_FLOAT v1 = dely*dely*fpair; + const E_FLOAT v2 = delz*delz*fpair; + const E_FLOAT v3 = delx*dely*fpair; + const E_FLOAT v4 = delx*delz*fpair; + const E_FLOAT v5 = dely*delz*fpair; + + fev_tmp.v[0] += factor*v0; + fev_tmp.v[1] += factor*v1; + fev_tmp.v[2] += factor*v2; + fev_tmp.v[3] += factor*v3; + fev_tmp.v[4] += factor*v4; + fev_tmp.v[5] += factor*v5; + + if (c.vflag_atom) { + if (I_CONTRIB) { + a_vatom(i,0) += 0.5*v0; + a_vatom(i,1) += 0.5*v1; + a_vatom(i,2) += 0.5*v2; + a_vatom(i,3) += 0.5*v3; + a_vatom(i,4) += 0.5*v4; + a_vatom(i,5) += 0.5*v5; + } + if (J_CONTRIB) { + a_vatom(j,0) += 0.5*v0; + a_vatom(j,1) += 0.5*v1; + a_vatom(j,2) += 0.5*v2; + a_vatom(j,3) += 0.5*v3; + a_vatom(j,4) += 0.5*v4; + a_vatom(j,5) += 0.5*v5; + } + } } } },fev); Kokkos::single(Kokkos::PerThread(team), [&] () { - f(i,0) += fev.f[0]; - f(i,1) += fev.f[1]; - f(i,2) += fev.f[2]; + a_f(i,0) += fev.f[0]; + a_f(i,1) += fev.f[1]; + a_f(i,2) += fev.f[2]; - if (c.eflag_global) { + if (c.eflag_global) ev.evdwl += fev.evdwl; - ev.ecoul += fev.ecoul; - } - - if (c.eflag_atom) - d_eatom(i) += fev.evdwl + fev.ecoul; if (c.vflag_global) { ev.v[0] += fev.v[0]; @@ -615,13 +758,19 @@ struct PairComputeFunctor { ev.v[5] += fev.v[5]; } - if (c.vflag_atom) { - d_vatom(i,0) += fev.v[0]; - d_vatom(i,1) += fev.v[1]; - d_vatom(i,2) += fev.v[2]; - d_vatom(i,3) += fev.v[3]; - d_vatom(i,4) += fev.v[4]; - d_vatom(i,5) += fev.v[5]; + if (NEIGHFLAG == FULL) { + + if (c.eflag_atom) + a_eatom(i) += fev.evdwl; + + if (c.vflag_atom) { + a_vatom(i,0) += fev.v[0]; + a_vatom(i,1) += fev.v[1]; + a_vatom(i,2) += fev.v[2]; + a_vatom(i,3) += fev.v[3]; + a_vatom(i,4) += fev.v[4]; + a_vatom(i,5) += fev.v[5]; + } } }); }); @@ -636,7 +785,7 @@ struct PairComputeFunctor { auto a_eatom = dup_eatom.template access::value>(); auto a_vatom = dup_vatom.template access::value>(); - const int EFLAG = c.eflag; + const int EFLAG = c.eflag_either; const int NEWTON_PAIR = c.newton_pair; const int VFLAG = c.vflag_either; @@ -657,7 +806,7 @@ struct PairComputeFunctor { const E_FLOAT v5 = dely*delz*fpair; if (c.vflag_global) { - if (NEIGHFLAG!=FULL) { + if (NEIGHFLAG != FULL) { if (NEWTON_PAIR) { ev.v[0] += v0; ev.v[1] += v1; @@ -747,7 +896,8 @@ struct PairComputeFunctor { // This uses the fact that failure to match template parameters is not an error. // By having the enable_if with a ! and without it, exactly one of the functions // pair_compute_neighlist will match - either the dummy version -// or the real one further below. +// or the real one further below + template EV_FLOAT pair_compute_neighlist (PairStyle* fpair, std::enable_if_t*> list) { EV_FLOAT ev; From 61fd4d643b492cb55217a2a7d285b41d38b46f44 Mon Sep 17 00:00:00 2001 From: Axel Kohlmeyer Date: Wed, 13 Dec 2023 19:20:08 -0500 Subject: [PATCH 02/70] correct logic for "cannot happen" case --- src/EXTRA-COMPUTE/compute_slcsa_atom.cpp | 126 +++++++++++------------ 1 file changed, 63 insertions(+), 63 deletions(-) diff --git a/src/EXTRA-COMPUTE/compute_slcsa_atom.cpp b/src/EXTRA-COMPUTE/compute_slcsa_atom.cpp index f12551085c..509362a73b 100644 --- a/src/EXTRA-COMPUTE/compute_slcsa_atom.cpp +++ b/src/EXTRA-COMPUTE/compute_slcsa_atom.cpp @@ -305,84 +305,84 @@ void ComputeSLCSAAtom::compute_peratom() int *mask = atom->mask; int nlocal = atom->nlocal; - double **compute_array; if (descriptorval.which == ArgInfo::COMPUTE) { if (!(descriptorval.val.c->invoked_flag & Compute::INVOKED_PERATOM)) { descriptorval.val.c->compute_peratom(); descriptorval.val.c->invoked_flag |= Compute::INVOKED_PERATOM; } - compute_array = descriptorval.val.c->array_atom; - } + double **compute_array = descriptorval.val.c->array_atom; - memory->create(full_descriptor, ncomps, "slcsa/atom:local descriptor"); - memory->create(projected_descriptor, nclasses - 1, "slcsa/atom:reduced descriptor"); - memory->create(scores, nclasses, "slcsa/atom:scores"); - memory->create(probas, nclasses, "slcsa/atom:probas"); - memory->create(prodright, nclasses - 1, "slcsa/atom:prodright"); - memory->create(dmaha, nclasses, "slcsa/atom:prodright"); + memory->create(full_descriptor, ncomps, "slcsa/atom:local descriptor"); + memory->create(projected_descriptor, nclasses - 1, "slcsa/atom:reduced descriptor"); + memory->create(scores, nclasses, "slcsa/atom:scores"); + memory->create(probas, nclasses, "slcsa/atom:probas"); + memory->create(prodright, nclasses - 1, "slcsa/atom:prodright"); + memory->create(dmaha, nclasses, "slcsa/atom:prodright"); - for (int i = 0; i < nlocal; i++) { - if (mask[i] & groupbit) { - for (int j = 0; j < ncomps; j++) { full_descriptor[j] = compute_array[i][j]; } - // Here comes the LDA + LR process - // 1st step : Retrieve mean database descriptor - for (int j = 0; j < ncomps; j++) { full_descriptor[j] -= database_mean_descriptor[j]; } - // 2nd step : Matrix multiplication to go from ncompsx1 -> (nclasses-1)*1 - for (int j = 0; j < nclasses - 1; j++) { - projected_descriptor[j] = 0.; - for (int k = 0; k < ncomps; k++) { - projected_descriptor[j] += full_descriptor[k] * lda_scalings[k][j]; - } - } - // 3rd step : Matrix multiplication - for (int j = 0; j < nclasses; j++) { - scores[j] = lr_bias[j]; - for (int k = 0; k < nclasses - 1; k++) { - scores[j] += lr_decision[j][k] * projected_descriptor[k]; - } - } - // 4th step : Matrix multiplication - double sumexpscores = 0.; - for (int j = 0; j < nclasses; j++) sumexpscores += exp(scores[j]); - for (int j = 0; j < nclasses; j++) { probas[j] = exp(scores[j]) / sumexpscores; } - - classification[i][nclasses] = argmax(probas, nclasses); - - // 5th step : Mahalanobis distance - for (int j = 0; j < nclasses; j++) { - prodright[0] = 0.; - prodright[1] = 0.; - prodright[2] = 0.; - for (int k = 0; k < nclasses - 1; k++) { - for (int l = 0; l < nclasses - 1; l++) { - prodright[k] += - (icov_list[j][k][l] * (projected_descriptor[k] - mean_projected_descriptors[j][k])); + for (int i = 0; i < nlocal; i++) { + if (mask[i] & groupbit) { + for (int j = 0; j < ncomps; j++) full_descriptor[j] = compute_array[i][j]; + // Here comes the LDA + LR process + // 1st step : Retrieve mean database descriptor + for (int j = 0; j < ncomps; j++) full_descriptor[j] -= database_mean_descriptor[j]; + // 2nd step : Matrix multiplication to go from ncompsx1 -> (nclasses-1)*1 + for (int j = 0; j < nclasses - 1; j++) { + projected_descriptor[j] = 0.0; + for (int k = 0; k < ncomps; k++) { + projected_descriptor[j] += full_descriptor[k] * lda_scalings[k][j]; } } - double prodleft = 0.; - for (int k = 0; k < nclasses - 1; k++) { - prodleft += (prodright[k] * (projected_descriptor[k] - mean_projected_descriptors[j][k])); + // 3rd step : Matrix multiplication + for (int j = 0; j < nclasses; j++) { + scores[j] = lr_bias[j]; + for (int k = 0; k < nclasses - 1; k++) { + scores[j] += lr_decision[j][k] * projected_descriptor[k]; + } } - classification[i][j] = sqrt(prodleft); - } - // 6th step : Sanity check - int locclass = classification[i][nclasses]; + // 4th step : Matrix multiplication + double sumexpscores = 0.0; + for (int j = 0; j < nclasses; j++) sumexpscores += exp(scores[j]); + for (int j = 0; j < nclasses; j++) probas[j] = exp(scores[j]) / sumexpscores; - if (classification[i][locclass] > maha_thresholds[locclass]) { - classification[i][nclasses] = -1.; - } + classification[i][nclasses] = argmax(probas, nclasses); - } else { - for (int j = 0; j < ncols; j++) { classification[i][j] = -1.; } + // 5th step : Mahalanobis distance + for (int j = 0; j < nclasses; j++) { + prodright[0] = 0.0; + prodright[1] = 0.0; + prodright[2] = 0.0; + for (int k = 0; k < nclasses - 1; k++) { + for (int l = 0; l < nclasses - 1; l++) { + prodright[k] += (icov_list[j][k][l] * + (projected_descriptor[k] - mean_projected_descriptors[j][k])); + } + } + double prodleft = 0.0; + for (int k = 0; k < nclasses - 1; k++) { + prodleft += + (prodright[k] * (projected_descriptor[k] - mean_projected_descriptors[j][k])); + } + classification[i][j] = sqrt(prodleft); + } + // 6th step : Sanity check + int locclass = classification[i][nclasses]; + + if (classification[i][locclass] > maha_thresholds[locclass]) { + classification[i][nclasses] = -1.0; + } + + } else { + for (int j = 0; j < ncols; j++) classification[i][j] = -1.0; + } } + memory->destroy(full_descriptor); + memory->destroy(projected_descriptor); + memory->destroy(scores); + memory->destroy(probas); + memory->destroy(prodright); + memory->destroy(dmaha); } - memory->destroy(full_descriptor); - memory->destroy(projected_descriptor); - memory->destroy(scores); - memory->destroy(probas); - memory->destroy(prodright); - memory->destroy(dmaha); } int ComputeSLCSAAtom::compute_ncomps(int twojmax) From 48b5e16f5dfbe46bbed13c01ab9aba705975a7ee Mon Sep 17 00:00:00 2001 From: Axel Kohlmeyer Date: Wed, 13 Dec 2023 19:20:47 -0500 Subject: [PATCH 03/70] remove unused class members, initialize pointers, adjust programming style --- src/ML-PACE/compute_pace.cpp | 67 ++++++++++++++++-------------------- src/ML-PACE/compute_pace.h | 4 +-- 2 files changed, 30 insertions(+), 41 deletions(-) diff --git a/src/ML-PACE/compute_pace.cpp b/src/ML-PACE/compute_pace.cpp index cf3be8f47f..12693a58d9 100644 --- a/src/ML-PACE/compute_pace.cpp +++ b/src/ML-PACE/compute_pace.cpp @@ -45,10 +45,10 @@ struct ACECimpl { using namespace LAMMPS_NS; -enum{SCALAR,VECTOR,ARRAY}; +enum { SCALAR, VECTOR, ARRAY }; ComputePACE::ComputePACE(LAMMPS *lmp, int narg, char **arg) : - Compute(lmp, narg, arg), cutsq(nullptr), list(nullptr), pace(nullptr), - paceall(nullptr), pace_peratom(nullptr), map(nullptr), cg(nullptr) + Compute(lmp, narg, arg), cutsq(nullptr), list(nullptr), pace(nullptr), paceall(nullptr), + pace_peratom(nullptr), map(nullptr), cg(nullptr), c_pe(nullptr), c_virial(nullptr) { array_flag = 1; extarray = 0; @@ -71,33 +71,27 @@ ComputePACE::ComputePACE(LAMMPS *lmp, int narg, char **arg) : //read in file with CG coefficients or c_tilde coefficients auto potential_file_name = utils::get_potential_file_path(arg[3]); - delete acecimpl -> basis_set; - acecimpl -> basis_set = new ACECTildeBasisSet(potential_file_name); - double cut = acecimpl -> basis_set->cutoffmax; - cutmax = acecimpl -> basis_set->cutoffmax; + delete acecimpl->basis_set; + acecimpl->basis_set = new ACECTildeBasisSet(potential_file_name); + double cut = acecimpl->basis_set->cutoffmax; + cutmax = acecimpl->basis_set->cutoffmax; double cuti; double radelemall = 0.5; //# of rank 1, rank > 1 functions int n_r1, n_rp = 0; - n_r1 = acecimpl -> basis_set->total_basis_size_rank1[0]; - n_rp = acecimpl -> basis_set->total_basis_size[0]; + n_r1 = acecimpl->basis_set->total_basis_size_rank1[0]; + n_rp = acecimpl->basis_set->total_basis_size[0]; int ncoeff = n_r1 + n_rp; - - //int nvalues = ncoeff; - nvalues = ncoeff; - //----------------------------------------------------------- - //nperdim = ncoeff; - ndims_force = 3; ndims_virial = 6; bik_rows = 1; - yoffset = nvalues; //nperdim; - zoffset = 2*nvalues; //nperdim; + yoffset = nvalues; + zoffset = 2*nvalues; natoms = atom->natoms; if (bikflag) bik_rows = natoms; dgrad_rows = ndims_force*natoms; @@ -255,28 +249,27 @@ void ComputePACE::compute_array() const int typeoffset_local = ndims_peratom*nvalues*(itype-1); const int typeoffset_global = nvalues*(itype-1); - delete acecimpl -> ace; - acecimpl -> ace = new ACECTildeEvaluator(*acecimpl -> basis_set); - acecimpl -> ace->compute_projections = 1; - acecimpl -> ace->compute_b_grad = 1; + delete acecimpl->ace; + acecimpl->ace = new ACECTildeEvaluator(*acecimpl->basis_set); + acecimpl->ace->compute_projections = 1; + acecimpl->ace->compute_b_grad = 1; int n_r1, n_rp = 0; - n_r1 = acecimpl -> basis_set->total_basis_size_rank1[0]; - n_rp = acecimpl -> basis_set->total_basis_size[0]; + n_r1 = acecimpl->basis_set->total_basis_size_rank1[0]; + n_rp = acecimpl->basis_set->total_basis_size[0]; int ncoeff = n_r1 + n_rp; - acecimpl -> ace->element_type_mapping.init(ntypes+1); + acecimpl->ace->element_type_mapping.init(ntypes+1); for (int ik = 1; ik <= ntypes; ik++) { - for(int mu = 0; mu < acecimpl -> basis_set ->nelements; mu++){ + for(int mu = 0; mu < acecimpl->basis_set->nelements; mu++){ if (mu != -1) { if (mu == ik - 1) { map[ik] = mu; - acecimpl -> ace->element_type_mapping(ik) = mu; + acecimpl->ace->element_type_mapping(ik) = mu; } } } } - if (dgradflag) { // dBi/dRi tags @@ -307,9 +300,9 @@ void ComputePACE::compute_array() } // resize the neighbor cache after setting the basis - acecimpl -> ace->resize_neighbours_cache(max_jnum); - acecimpl -> ace->compute_atom(i, atom->x, atom->type, list->numneigh[i], list->firstneigh[i]); - Array1D Bs = acecimpl -> ace -> projections; + acecimpl->ace->resize_neighbours_cache(max_jnum); + acecimpl->ace->compute_atom(i, atom->x, atom->type, list->numneigh[i], list->firstneigh[i]); + Array1D Bs = acecimpl->ace->projections; for (int jj = 0; jj < jnum; jj++) { const int j = jlist[jj]; @@ -322,9 +315,9 @@ void ComputePACE::compute_array() // dimension: (n_descriptors,max_jnum,3) //example to access entries for neighbour jj after running compute_atom for atom i: for (int func_ind =0; func_ind < n_r1 + n_rp; func_ind++){ - DOUBLE_TYPE fx_dB = acecimpl -> ace -> neighbours_dB(func_ind,jj,0); - DOUBLE_TYPE fy_dB = acecimpl -> ace -> neighbours_dB(func_ind,jj,1); - DOUBLE_TYPE fz_dB = acecimpl -> ace -> neighbours_dB(func_ind,jj,2); + DOUBLE_TYPE fx_dB = acecimpl->ace->neighbours_dB(func_ind,jj,0); + DOUBLE_TYPE fy_dB = acecimpl->ace->neighbours_dB(func_ind,jj,1); + DOUBLE_TYPE fz_dB = acecimpl->ace->neighbours_dB(func_ind,jj,2); pacedi[func_ind] += fx_dB; pacedi[func_ind+yoffset] += fy_dB; pacedi[func_ind+zoffset] += fz_dB; @@ -333,15 +326,13 @@ void ComputePACE::compute_array() pacedj[func_ind+zoffset] -= fz_dB; } } else { - //printf("inside dBi/dRj logical : ncoeff = %d \n", ncoeff); for (int iicoeff = 0; iicoeff < ncoeff; iicoeff++) { // add to pace array for this proc - //printf("inside dBi/dRj loop\n"); // dBi/dRj - DOUBLE_TYPE fx_dB = acecimpl -> ace -> neighbours_dB(iicoeff,jj,0); - DOUBLE_TYPE fy_dB = acecimpl -> ace -> neighbours_dB(iicoeff,jj,1); - DOUBLE_TYPE fz_dB = acecimpl -> ace -> neighbours_dB(iicoeff,jj,2); + DOUBLE_TYPE fx_dB = acecimpl->ace->neighbours_dB(iicoeff,jj,0); + DOUBLE_TYPE fy_dB = acecimpl->ace->neighbours_dB(iicoeff,jj,1); + DOUBLE_TYPE fz_dB = acecimpl->ace->neighbours_dB(iicoeff,jj,2); pace[bik_rows + ((atom->tag[j]-1)*3*natoms) + 3*(atom->tag[i]-1) + 0][iicoeff+3] -= fx_dB; pace[bik_rows + ((atom->tag[j]-1)*3*natoms) + 3*(atom->tag[i]-1) + 1][iicoeff+3] -= fy_dB; pace[bik_rows + ((atom->tag[j]-1)*3*natoms) + 3*(atom->tag[i]-1) + 2][iicoeff+3] -= fz_dB; diff --git a/src/ML-PACE/compute_pace.h b/src/ML-PACE/compute_pace.h index 2f2f8d7f21..496c8a16d3 100644 --- a/src/ML-PACE/compute_pace.h +++ b/src/ML-PACE/compute_pace.h @@ -35,15 +35,13 @@ class ComputePACE : public Compute { private: int natoms, nmax, size_peratom, lastcol; - int ncoeff, nvalues, nperdim, yoffset, zoffset; + int nvalues, yoffset, zoffset; int ndims_peratom, ndims_force, ndims_virial; double **cutsq; class NeighList *list; double **pace, **paceall; double **pace_peratom; - double rcutfac; int *map; // map types to [0,nelements) - int nelements, chemflag; int bikflag, bik_rows, dgradflag, dgrad_rows; double *cg; double cutmax; From 9c01d64804cfd5265924ac62b4e4ea3dca54049f Mon Sep 17 00:00:00 2001 From: Axel Kohlmeyer Date: Wed, 13 Dec 2023 19:21:06 -0500 Subject: [PATCH 04/70] avoid accessing uninitialized data --- src/ML-SNAP/compute_sna_atom.cpp | 2 +- 1 file changed, 1 insertion(+), 1 deletion(-) diff --git a/src/ML-SNAP/compute_sna_atom.cpp b/src/ML-SNAP/compute_sna_atom.cpp index 753751690d..3fe3cca92d 100644 --- a/src/ML-SNAP/compute_sna_atom.cpp +++ b/src/ML-SNAP/compute_sna_atom.cpp @@ -627,7 +627,7 @@ double ComputeSNAAtom::sum_weights(double * rsq, double * w, int ncounts) double ComputeSNAAtom::get_target_rcut(double S_target, double * rsq, double rcut, int ncounts, int weightmode, double delta) { - double S_sol; + double S_sol = 0.0; if (weightmode == 0) { double * www = weights(rsq, rcut, ncounts); S_sol = sum_weights(rsq, www, ncounts); From 757f28f8bf649729d4563e66b6a55c17470ff0cc Mon Sep 17 00:00:00 2001 From: Axel Kohlmeyer Date: Thu, 14 Dec 2023 10:59:30 -0500 Subject: [PATCH 05/70] correct info about fix halt default setting --- doc/src/fix_halt.rst | 2 +- 1 file changed, 1 insertion(+), 1 deletion(-) diff --git a/doc/src/fix_halt.rst b/doc/src/fix_halt.rst index 4231c77cc5..25331804aa 100644 --- a/doc/src/fix_halt.rst +++ b/doc/src/fix_halt.rst @@ -183,4 +183,4 @@ Related commands Default """"""" -The option defaults are error = hard, message = yes, and path = ".". +The option defaults are error = soft, message = yes, and path = ".". From 727c3c95723391bd1bdc2dce1dee7332ac7748f2 Mon Sep 17 00:00:00 2001 From: Axel Kohlmeyer Date: Thu, 14 Dec 2023 11:15:11 -0500 Subject: [PATCH 06/70] move call to determine free disk space to platform namespace --- src/fix_halt.cpp | 6 +++--- src/platform.cpp | 37 +++++++++++++++++++++++++++++++++++++ src/platform.h | 9 +++++++++ 3 files changed, 49 insertions(+), 3 deletions(-) diff --git a/src/fix_halt.cpp b/src/fix_halt.cpp index fcfefe102d..36d660c90d 100644 --- a/src/fix_halt.cpp +++ b/src/fix_halt.cpp @@ -170,8 +170,8 @@ void FixHalt::init() // check if disk limit is supported if (attribute == DISKFREE) { - if (diskfree() < 0.0) - error->all(FLERR,"Disk limit not supported by OS or illegal path"); + if (!dlimit_path || platform::disk_free(dlimit_path) < 0.0) + error->all(FLERR, "Disk limit not supported by OS or illegal path"); } } @@ -196,7 +196,7 @@ void FixHalt::end_of_step() if (update->ntimestep != nextstep) return; attvalue = tlimit(); } else if (attribute == DISKFREE) { - attvalue = diskfree(); + attvalue = platform::disk_free(dlimit_path) / 1048576.0; // MBytes } else if (attribute == BONDMAX) { attvalue = bondmax(); } else { diff --git a/src/platform.cpp b/src/platform.cpp index 064f142425..c8a964076f 100644 --- a/src/platform.cpp +++ b/src/platform.cpp @@ -42,6 +42,7 @@ #define PSAPI_VERSION 2 #include +#include #include // for _get_osfhandle() #include #include @@ -61,6 +62,13 @@ #include #include #endif + +// for disk_free() +#if defined(__linux__) || defined(__APPLE__) || defined(__FreeBSD__) || defined(__DragonFly__) || \ + defined(__OpenBSD__) || defined(__NetBSD__) +#include +#endif + //////////////////////////////////////////////////////////////////////// #include @@ -1047,6 +1055,35 @@ bool platform::file_is_readable(const std::string &path) } return false; } +/* ---------------------------------------------------------------------- + determine available disk space, if supported. Return -1 if not. +------------------------------------------------------------------------- */ + +double platform::disk_free(const std::string &path) +{ + double disk_free = -1.0; + +#if defined(__linux__) || defined(__APPLE__) || defined(__FreeBSD__) || defined(__DragonFly__) || \ + defined(__OpenBSD__) || defined(__NetBSD__) + struct statvfs fs; + + if (path.size()) { + int rv = statvfs(path.c_str(), &fs); + if (rv == 0) { +#if defined(__linux__) + disk_free = fs.f_bavail * fs.f_bsize; +#elif defined(__APPLE__) || defined(__FreeBSD__) || defined(__DragonFly__) || \ + defined(__OpenBSD__) || defined(__NetBSD__) + disk_free = fs.f_bavail * fs.f_frsize; +#endif + } + } +#else define(_WIN32) + bigint free_bytes; + if (GetDiskFreeSpaceEx(path.c_str(), &free_bytes, nullptr, nullptr)) disk_free = free_bytes; +#endif + return disk_free; +} /* ---------------------------------------------------------------------- check if filename has a known compression extension diff --git a/src/platform.h b/src/platform.h index 036074c900..4328f873dd 100644 --- a/src/platform.h +++ b/src/platform.h @@ -377,6 +377,15 @@ namespace platform { bool file_is_readable(const std::string &path); + /*! Return free disk space in bytes of file system pointed to by path + * + * Returns -1.0 if the path is invalid or free space reporting not supported. + * + * \param path file or folder path in file system + * \return */ + + double disk_free(const std::string &path); + /*! Check if a file name ends in a known extension for a compressed file format * * Currently supported file extensions are: .gz, .bz2, .zst, .xz, .lzma, lz4 From 298ce1863c493023468c11caa443761c75ee3ded Mon Sep 17 00:00:00 2001 From: Axel Kohlmeyer Date: Thu, 14 Dec 2023 11:15:28 -0500 Subject: [PATCH 07/70] coding style updates --- src/fix_halt.cpp | 154 +++++++++++++++++++---------------------------- 1 file changed, 62 insertions(+), 92 deletions(-) diff --git a/src/fix_halt.cpp b/src/fix_halt.cpp index 36d660c90d..b34c79867f 100644 --- a/src/fix_halt.cpp +++ b/src/fix_halt.cpp @@ -1,4 +1,3 @@ -// clang-format off /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://www.lammps.org/, Sandia National Laboratories @@ -31,49 +30,49 @@ using namespace LAMMPS_NS; using namespace FixConst; -enum{BONDMAX,TLIMIT,DISKFREE,VARIABLE}; -enum{LT,LE,GT,GE,EQ,NEQ,XOR}; -enum{HARD,SOFT,CONTINUE}; -enum{NOMSG=0,YESMSG=1}; +enum { BONDMAX, TLIMIT, DISKFREE, VARIABLE }; +enum { LT, LE, GT, GE, EQ, NEQ, XOR }; +enum { HARD, SOFT, CONTINUE }; +enum { NOMSG = 0, YESMSG = 1 }; /* ---------------------------------------------------------------------- */ FixHalt::FixHalt(LAMMPS *lmp, int narg, char **arg) : - Fix(lmp, narg, arg), idvar(nullptr), dlimit_path(nullptr) + Fix(lmp, narg, arg), idvar(nullptr), dlimit_path(nullptr) { - if (narg < 7) error->all(FLERR,"Illegal fix halt command"); - nevery = utils::inumeric(FLERR,arg[3],false,lmp); - if (nevery <= 0) error->all(FLERR,"Illegal fix halt command"); + if (narg < 7) utils::missing_cmd_args(FLERR, "fix halt", error); + nevery = utils::inumeric(FLERR, arg[3], false, lmp); + if (nevery <= 0) error->all(FLERR, "Illegal fix halt command: nevery must be > 0"); // comparison args idvar = nullptr; int iarg = 4; - if (strcmp(arg[iarg],"tlimit") == 0) { + if (strcmp(arg[iarg], "tlimit") == 0) { attribute = TLIMIT; - } else if (strcmp(arg[iarg],"diskfree") == 0) { + } else if (strcmp(arg[iarg], "diskfree") == 0) { attribute = DISKFREE; dlimit_path = utils::strdup("."); - } else if (strcmp(arg[iarg],"bondmax") == 0) { + } else if (strcmp(arg[iarg], "bondmax") == 0) { attribute = BONDMAX; } else { - ArgInfo argi(arg[iarg],ArgInfo::VARIABLE); + ArgInfo argi(arg[iarg], ArgInfo::VARIABLE); - if ((argi.get_type() == ArgInfo::UNKNOWN) - || (argi.get_type() == ArgInfo::NONE) - || (argi.get_dim() != 0)) - error->all(FLERR,"Invalid fix halt attribute"); + if ((argi.get_type() == ArgInfo::UNKNOWN) || (argi.get_type() == ArgInfo::NONE) || + (argi.get_dim() != 0)) + error->all(FLERR, "Invalid fix halt attribute {}", arg[iarg]); attribute = VARIABLE; idvar = argi.copy_name(); ivar = input->variable->find(idvar); - if (ivar < 0) error->all(FLERR,"Could not find fix halt variable name"); + if (ivar < 0) error->all(FLERR, "Could not find fix halt variable name"); if (input->variable->equalstyle(ivar) == 0) - error->all(FLERR,"Fix halt variable is not equal-style variable"); + error->all(FLERR, "Fix halt variable is not equal-style variable"); } + // clang-format off ++iarg; if (strcmp(arg[iarg],"<") == 0) operation = LT; else if (strcmp(arg[iarg],"<=") == 0) operation = LE; @@ -85,7 +84,7 @@ FixHalt::FixHalt(LAMMPS *lmp, int narg, char **arg) : else error->all(FLERR,"Invalid fix halt operator"); ++iarg; - value = utils::numeric(FLERR,arg[iarg],false,lmp); + value = utils::numeric(FLERR, arg[iarg], false, lmp); // parse optional args @@ -93,38 +92,40 @@ FixHalt::FixHalt(LAMMPS *lmp, int narg, char **arg) : msgflag = YESMSG; ++iarg; while (iarg < narg) { - if (strcmp(arg[iarg],"error") == 0) { - if (iarg+2 > narg) error->all(FLERR,"Illegal fix halt command"); - if (strcmp(arg[iarg+1],"hard") == 0) eflag = HARD; - else if (strcmp(arg[iarg+1],"soft") == 0) eflag = SOFT; - else if (strcmp(arg[iarg+1],"continue") == 0) eflag = CONTINUE; - else error->all(FLERR,"Illegal fix halt command"); + if (strcmp(arg[iarg], "error") == 0) { + if (iarg + 2 > narg) utils::missing_cmd_args(FLERR, "fix halt error", error); + if (strcmp(arg[iarg + 1], "hard") == 0) eflag = HARD; + else if (strcmp(arg[iarg + 1], "soft") == 0) eflag = SOFT; + else if (strcmp(arg[iarg + 1], "continue") == 0) eflag = CONTINUE; + else error->all(FLERR, "Unknown fix halt error condition {}", arg[iarg]); iarg += 2; - } else if (strcmp(arg[iarg],"message") == 0) { - if (iarg+2 > narg) error->all(FLERR,"Illegal fix halt command"); - msgflag = utils::logical(FLERR,arg[iarg+1],false,lmp); + } else if (strcmp(arg[iarg], "message") == 0) { + if (iarg + 2 > narg) utils::missing_cmd_args(FLERR, "fix halt message", error); + msgflag = utils::logical(FLERR, arg[iarg + 1], false, lmp); iarg += 2; - } else if (strcmp(arg[iarg],"path") == 0) { - if (iarg+2 > narg) error->all(FLERR,"Illegal fix halt command"); + } else if (strcmp(arg[iarg], "path") == 0) { + if (iarg + 2 > narg) utils::missing_cmd_args(FLERR, "fix halt error", error); ++iarg; delete[] dlimit_path; // strip off outer quotes, if present - int len = strlen(arg[iarg])+1; - if ( ((arg[iarg][0] == '"') || (arg[iarg][0] == '\'')) - && (arg[iarg][0] == arg[iarg][len-2])) { - arg[iarg][len-2] = '\0'; - dlimit_path = utils::strdup(arg[iarg]+1); - } else dlimit_path = utils::strdup(arg[iarg]); + int len = strlen(arg[iarg]) + 1; + if (((arg[iarg][0] == '"') || (arg[iarg][0] == '\'')) && + (arg[iarg][0] == arg[iarg][len - 2])) { + arg[iarg][len - 2] = '\0'; + dlimit_path = utils::strdup(arg[iarg] + 1); + } else + dlimit_path = utils::strdup(arg[iarg]); ++iarg; - } else error->all(FLERR,"Illegal fix halt command"); + } else error->all(FLERR, "Unknown fix halt keyword {}", arg[iarg]); } + // clang-format on // add nfirst to all computes that store invocation times // since don't know a priori which are invoked via variables by this fix // once in end_of_step() can set timestep for ones actually invoked if (attribute == VARIABLE) { - const bigint nfirst = (update->ntimestep/nevery)*nevery + nevery; + const bigint nfirst = (update->ntimestep / nevery) * nevery + nevery; modify->addstep_compute_all(nfirst); } } @@ -133,8 +134,8 @@ FixHalt::FixHalt(LAMMPS *lmp, int narg, char **arg) : FixHalt::~FixHalt() { - delete [] idvar; - delete [] dlimit_path; + delete[] idvar; + delete[] dlimit_path; } /* ---------------------------------------------------------------------- */ @@ -156,14 +157,14 @@ void FixHalt::init() if (attribute == VARIABLE) { ivar = input->variable->find(idvar); - if (ivar < 0) error->all(FLERR,"Could not find fix halt variable name"); + if (ivar < 0) error->all(FLERR, "Could not find fix halt variable {}", idvar); if (input->variable->equalstyle(ivar) == 0) - error->all(FLERR,"Fix halt variable is not equal-style variable"); + error->all(FLERR, "Fix halt variable {} is not equal-style variable", idvar); } // settings used by TLIMIT - nextstep = (update->ntimestep/nevery)*nevery + nevery; + nextstep = (update->ntimestep / nevery) * nevery + nevery; thisstep = -1; tratio = 0.5; @@ -205,6 +206,10 @@ void FixHalt::end_of_step() modify->addstep_compute(update->ntimestep + nevery); } + // ensure that the attribute is *exactly* the same on all ranks + + MPI_Bcast(&attvalue, 1, MPI_DOUBLE, 0, world); + // check if halt is triggered, else just return if (operation == LT) { @@ -220,21 +225,19 @@ void FixHalt::end_of_step() } else if (operation == NEQ) { if (attvalue == value) return; } else if (operation == XOR) { - if ((attvalue == 0.0 && value == 0.0) || - (attvalue != 0.0 && value != 0.0)) return; + if ((attvalue == 0.0 && value == 0.0) || (attvalue != 0.0 && value != 0.0)) return; } // hard halt -> exit LAMMPS // soft/continue halt -> trigger timer to break from run loop // print message with ID of fix halt in case multiple instances - std::string message = fmt::format("Fix halt condition for fix-id {} met on " - "step {} with value {}", + std::string message = fmt::format("Fix halt condition for fix-id {} met on step {} with value {}", id, update->ntimestep, attvalue); if (eflag == HARD) { - error->all(FLERR,message); - } else if (eflag == SOFT || eflag == CONTINUE) { - if (comm->me == 0 && msgflag == YESMSG) error->message(FLERR,message); + error->all(FLERR, message); + } else if ((eflag == SOFT) || (eflag == CONTINUE)) { + if ((comm->me == 0) && (msgflag == YESMSG)) error->message(FLERR, message); timer->force_timeout(); } } @@ -260,8 +263,8 @@ double FixHalt::bondmax() int **bondlist = neighbor->bondlist; int nbondlist = neighbor->nbondlist; - int i1,i2; - double delx,dely,delz,rsq; + int i1, i2; + double delx, dely, delz, rsq; double maxone = 0.0; for (int n = 0; n < nbondlist; n++) { @@ -272,12 +275,12 @@ double FixHalt::bondmax() dely = x[i1][1] - x[i2][1]; delz = x[i1][2] - x[i2][2]; - rsq = delx*delx + dely*dely + delz*delz; - maxone = MAX(rsq,maxone); + rsq = delx * delx + dely * dely + delz * delz; + maxone = MAX(rsq, maxone); } double maxall; - MPI_Allreduce(&maxone,&maxall,1,MPI_DOUBLE,MPI_MAX,world); + MPI_Allreduce(&maxone, &maxall, 1, MPI_DOUBLE, MPI_MAX, world); return sqrt(maxall); } @@ -291,48 +294,15 @@ double FixHalt::bondmax() double FixHalt::tlimit() { double cpu = timer->elapsed(Timer::TOTAL); - MPI_Bcast(&cpu,1,MPI_DOUBLE,0,world); + MPI_Bcast(&cpu, 1, MPI_DOUBLE, 0, world); if (cpu < value) { bigint elapsed = update->ntimestep - update->firststep; - bigint final = update->firststep + - static_cast (tratio*value/cpu * elapsed); - nextstep = (final/nevery)*nevery + nevery; + bigint final = update->firststep + static_cast(tratio * value / cpu * elapsed); + nextstep = (final / nevery) * nevery + nevery; if (nextstep == update->ntimestep) nextstep += nevery; tratio = 1.0; } return cpu; } - -/* ---------------------------------------------------------------------- - determine available disk space, if supported. Return -1 if not. -------------------------------------------------------------------------- */ -#if defined(__linux__) || defined(__APPLE__) || defined(__FreeBSD__) || defined(__DragonFly__) || defined(__OpenBSD__) || defined(__NetBSD__) -#include -#endif -double FixHalt::diskfree() -{ -#if defined(__linux__) || defined(__APPLE__) || defined(__FreeBSD__) || defined(__DragonFly__) || defined(__OpenBSD__) || defined(__NetBSD__) - struct statvfs fs; - double disk_free = -1.0; - - if (dlimit_path) { - disk_free = 1.0e100; - int rv = statvfs(dlimit_path,&fs); - if (rv == 0) { -#if defined(__linux__) - disk_free = fs.f_bavail*fs.f_bsize/1048576.0; -#elif defined(__APPLE__) || defined(__FreeBSD__) || defined(__DragonFly__) || defined(__OpenBSD__) || defined(__NetBSD__) - disk_free = fs.f_bavail*fs.f_frsize/1048576.0; -#endif - } else - disk_free = -1.0; - - MPI_Bcast(&disk_free,1,MPI_DOUBLE,0,world); - } - return disk_free; -#else - return -1.0; -#endif -} From 54ff3cf78f345d90dc31b9bc8eecf9087d2853f8 Mon Sep 17 00:00:00 2001 From: Axel Kohlmeyer Date: Thu, 14 Dec 2023 11:21:09 -0500 Subject: [PATCH 08/70] include new platform call in docs --- doc/src/Developer_platform.rst | 3 +++ 1 file changed, 3 insertions(+) diff --git a/doc/src/Developer_platform.rst b/doc/src/Developer_platform.rst index cdc4bb6770..9b05299146 100644 --- a/doc/src/Developer_platform.rst +++ b/doc/src/Developer_platform.rst @@ -70,6 +70,9 @@ File and path functions and global constants .. doxygenfunction:: is_console :project: progguide +.. doxygenfunction:: disk_free + :project: progguide + .. doxygenfunction:: path_is_directory :project: progguide From 45ca21da3b3a968e7a6d028f947702e38e8baafa Mon Sep 17 00:00:00 2001 From: Axel Kohlmeyer Date: Thu, 14 Dec 2023 11:21:16 -0500 Subject: [PATCH 09/70] fix typo --- tools/msi2lmp/src/SearchAndFill.c | 2 +- 1 file changed, 1 insertion(+), 1 deletion(-) diff --git a/tools/msi2lmp/src/SearchAndFill.c b/tools/msi2lmp/src/SearchAndFill.c index ce344c5ab6..35de0c81fe 100644 --- a/tools/msi2lmp/src/SearchAndFill.c +++ b/tools/msi2lmp/src/SearchAndFill.c @@ -116,7 +116,7 @@ void SearchAndFill(struct FrcFieldItem *item) /* Read lines until keyword is found */ if (fseek(FrcF,file_pos,SEEK_SET) < 0) { - fprintf(stderr, "Resetting file stream failed: ", strerror(errno)); + fprintf(stderr, "Resetting file stream failed: %s\n", strerror(errno)); exit(2); } strcpy(line,"empty"); From eb4c85566e5ca4bcf40a4a811677c06ceb2369ec Mon Sep 17 00:00:00 2001 From: Axel Kohlmeyer Date: Thu, 14 Dec 2023 13:06:20 -0500 Subject: [PATCH 10/70] fix up port of platform::disk_free() to Windows --- src/platform.cpp | 6 +++--- 1 file changed, 3 insertions(+), 3 deletions(-) diff --git a/src/platform.cpp b/src/platform.cpp index c8a964076f..b2061fe681 100644 --- a/src/platform.cpp +++ b/src/platform.cpp @@ -42,7 +42,6 @@ #define PSAPI_VERSION 2 #include -#include #include // for _get_osfhandle() #include #include @@ -1079,8 +1078,9 @@ double platform::disk_free(const std::string &path) } } #else define(_WIN32) - bigint free_bytes; - if (GetDiskFreeSpaceEx(path.c_str(), &free_bytes, nullptr, nullptr)) disk_free = free_bytes; + bigint free_bytes = 0; + if (GetDiskFreeSpaceEx(path.c_str(), (PULARGE_INTEGER) &free_bytes, nullptr, nullptr)) + disk_free = free_bytes; #endif return disk_free; } From 4d6e70600e755cf4a2164655a50f3ba3505e572a Mon Sep 17 00:00:00 2001 From: Axel Kohlmeyer Date: Thu, 14 Dec 2023 15:03:13 -0500 Subject: [PATCH 11/70] some more small changes for portability and clarity --- src/platform.cpp | 16 ++++++++-------- 1 file changed, 8 insertions(+), 8 deletions(-) diff --git a/src/platform.cpp b/src/platform.cpp index b2061fe681..b324bd0b5c 100644 --- a/src/platform.cpp +++ b/src/platform.cpp @@ -1060,7 +1060,7 @@ bool platform::file_is_readable(const std::string &path) double platform::disk_free(const std::string &path) { - double disk_free = -1.0; + double bytes_free = -1.0; #if defined(__linux__) || defined(__APPLE__) || defined(__FreeBSD__) || defined(__DragonFly__) || \ defined(__OpenBSD__) || defined(__NetBSD__) @@ -1070,19 +1070,19 @@ double platform::disk_free(const std::string &path) int rv = statvfs(path.c_str(), &fs); if (rv == 0) { #if defined(__linux__) - disk_free = fs.f_bavail * fs.f_bsize; + bytes_free = fs.f_bavail * fs.f_bsize; #elif defined(__APPLE__) || defined(__FreeBSD__) || defined(__DragonFly__) || \ defined(__OpenBSD__) || defined(__NetBSD__) - disk_free = fs.f_bavail * fs.f_frsize; + bytes_free = fs.f_bavail * fs.f_frsize; #endif } } -#else define(_WIN32) - bigint free_bytes = 0; - if (GetDiskFreeSpaceEx(path.c_str(), (PULARGE_INTEGER) &free_bytes, nullptr, nullptr)) - disk_free = free_bytes; +#elif defined(_WIN32) + uint64_t is_free = 0; + if (GetDiskFreeSpaceEx(path.c_str(), (PULARGE_INTEGER) &is_free, nullptr, nullptr)) + bytes_free = is_free; #endif - return disk_free; + return bytes_free; } /* ---------------------------------------------------------------------- From ae58fe273257fdc12ba57b010e4dd3ee65e2d4c5 Mon Sep 17 00:00:00 2001 From: Axel Kohlmeyer Date: Thu, 14 Dec 2023 15:30:13 -0500 Subject: [PATCH 12/70] silence compiler warning --- src/neighbor.cpp | 5 +++-- 1 file changed, 3 insertions(+), 2 deletions(-) diff --git a/src/neighbor.cpp b/src/neighbor.cpp index ea208f61ce..c6c959a894 100644 --- a/src/neighbor.cpp +++ b/src/neighbor.cpp @@ -1791,16 +1791,17 @@ void Neighbor::print_pairwise_info() out += fmt::format(", trim from ({})",rq->copylist+1); else out += fmt::format(", copy from ({})",rq->copylist+1); - } else if (rq->halffull) + } else if (rq->halffull) { if (rq->trim) out += fmt::format(", half/full trim from ({})",rq->halffulllist+1); else out += fmt::format(", half/full from ({})",rq->halffulllist+1); - else if (rq->skip) + } else if (rq->skip) { if (rq->trim) out += fmt::format(", skip trim from ({})",rq->skiplist+1); else out += fmt::format(", skip from ({})",rq->skiplist+1); + } out += "\n"; // list of neigh list attributes From 5a9c9981e747654221f6cfdd4a572d9c523f7d46 Mon Sep 17 00:00:00 2001 From: Axel Kohlmeyer Date: Thu, 14 Dec 2023 16:14:21 -0500 Subject: [PATCH 13/70] replace include file with forward declaration --- src/KOKKOS/atom_kokkos.cpp | 1 + src/KOKKOS/atom_kokkos.h | 3 +-- src/KOKKOS/min_kokkos.cpp | 1 + 3 files changed, 3 insertions(+), 2 deletions(-) diff --git a/src/KOKKOS/atom_kokkos.cpp b/src/KOKKOS/atom_kokkos.cpp index bc393b29d8..c55c1d315b 100644 --- a/src/KOKKOS/atom_kokkos.cpp +++ b/src/KOKKOS/atom_kokkos.cpp @@ -25,6 +25,7 @@ #include "kokkos_base.h" #include "modify.h" #include "fix.h" +#include "fix_property_atom_kokkos.h" using namespace LAMMPS_NS; diff --git a/src/KOKKOS/atom_kokkos.h b/src/KOKKOS/atom_kokkos.h index 21a9aeebbd..6a3036375d 100644 --- a/src/KOKKOS/atom_kokkos.h +++ b/src/KOKKOS/atom_kokkos.h @@ -14,7 +14,6 @@ #include "atom.h" // IWYU pragma: export #include "kokkos_type.h" -#include "fix_property_atom_kokkos.h" #include @@ -27,7 +26,7 @@ class AtomKokkos : public Atom { public: bool sort_classic; int nprop_atom; - FixPropertyAtomKokkos** fix_prop_atom; + class FixPropertyAtomKokkos **fix_prop_atom; DAT::tdual_tagint_1d k_tag; DAT::tdual_int_1d k_type, k_mask; diff --git a/src/KOKKOS/min_kokkos.cpp b/src/KOKKOS/min_kokkos.cpp index c01a53c7b3..3460fe9009 100644 --- a/src/KOKKOS/min_kokkos.cpp +++ b/src/KOKKOS/min_kokkos.cpp @@ -21,6 +21,7 @@ #include "angle.h" #include "atom_kokkos.h" #include "atom_masks.h" +#include "atom_vec.h" #include "bond.h" #include "comm.h" #include "compute.h" From ff0553e8592a888c7757c14a1f9fac6a688b03dd Mon Sep 17 00:00:00 2001 From: Axel Kohlmeyer Date: Thu, 14 Dec 2023 16:50:30 -0500 Subject: [PATCH 14/70] fix typos --- src/balance.cpp | 2 +- src/fix_balance.cpp | 2 +- 2 files changed, 2 insertions(+), 2 deletions(-) diff --git a/src/balance.cpp b/src/balance.cpp index 42463752f9..c8bbead327 100644 --- a/src/balance.cpp +++ b/src/balance.cpp @@ -233,7 +233,7 @@ void Balance::command(int narg, char **arg) } if (style == SHIFT) { - const int blen = bstr.size(); + const int blen = bstr.size() + 1; for (int i = 0; i < blen; i++) { if (bstr[i] != 'x' && bstr[i] != 'y' && bstr[i] != 'z') error->all(FLERR,"Balance shift string is invalid"); diff --git a/src/fix_balance.cpp b/src/fix_balance.cpp index 7174765f52..f405de28b7 100644 --- a/src/fix_balance.cpp +++ b/src/fix_balance.cpp @@ -83,7 +83,7 @@ FixBalance::FixBalance(LAMMPS *lmp, int narg, char **arg) : // error checks if (lbstyle == SHIFT) { - int blen = bstr.size(); + const int blen = bstr.size() + 1; for (int i = 0; i < blen; i++) { if (bstr[i] != 'x' && bstr[i] != 'y' && bstr[i] != 'z') error->all(FLERR,"Fix balance shift string is invalid"); From 5f0bdca3f2cad56b84b9252820c9e82298cb4902 Mon Sep 17 00:00:00 2001 From: Axel Kohlmeyer Date: Thu, 14 Dec 2023 17:09:37 -0500 Subject: [PATCH 15/70] add missing override --- src/EXTRA-FIX/fix_nonaffine_displacement.h | 4 ++-- 1 file changed, 2 insertions(+), 2 deletions(-) diff --git a/src/EXTRA-FIX/fix_nonaffine_displacement.h b/src/EXTRA-FIX/fix_nonaffine_displacement.h index 0a195dc08e..3341ab1834 100644 --- a/src/EXTRA-FIX/fix_nonaffine_displacement.h +++ b/src/EXTRA-FIX/fix_nonaffine_displacement.h @@ -32,7 +32,7 @@ class FixNonaffineDisplacement : public Fix { void post_constructor() override; void init() override; void init_list(int, class NeighList *) override; - void setup(int); + void setup(int) override; void post_force(int) override; void write_restart(FILE *fp) override; void restart(char *buf) override; @@ -62,7 +62,7 @@ class FixNonaffineDisplacement : public Fix { void calculate_D2Min(); void save_reference_state(); void minimum_image0(double *); - void grow_arrays(int); + void grow_arrays(int) override; }; } // namespace LAMMPS_NS From c4626e982f8a94d0a3d7594e5cd1712ca624d469 Mon Sep 17 00:00:00 2001 From: Axel Kohlmeyer Date: Thu, 14 Dec 2023 17:19:45 -0500 Subject: [PATCH 16/70] revert bogus change --- src/balance.cpp | 2 +- src/fix_balance.cpp | 2 +- 2 files changed, 2 insertions(+), 2 deletions(-) diff --git a/src/balance.cpp b/src/balance.cpp index c8bbead327..42463752f9 100644 --- a/src/balance.cpp +++ b/src/balance.cpp @@ -233,7 +233,7 @@ void Balance::command(int narg, char **arg) } if (style == SHIFT) { - const int blen = bstr.size() + 1; + const int blen = bstr.size(); for (int i = 0; i < blen; i++) { if (bstr[i] != 'x' && bstr[i] != 'y' && bstr[i] != 'z') error->all(FLERR,"Balance shift string is invalid"); diff --git a/src/fix_balance.cpp b/src/fix_balance.cpp index f405de28b7..23a56c0a9d 100644 --- a/src/fix_balance.cpp +++ b/src/fix_balance.cpp @@ -83,7 +83,7 @@ FixBalance::FixBalance(LAMMPS *lmp, int narg, char **arg) : // error checks if (lbstyle == SHIFT) { - const int blen = bstr.size() + 1; + const int blen = bstr.size(); for (int i = 0; i < blen; i++) { if (bstr[i] != 'x' && bstr[i] != 'y' && bstr[i] != 'z') error->all(FLERR,"Fix balance shift string is invalid"); From 172238f4cafc59c1ab703739c98fc65a026bdcf4 Mon Sep 17 00:00:00 2001 From: Axel Kohlmeyer Date: Thu, 14 Dec 2023 17:59:18 -0500 Subject: [PATCH 17/70] workaround hack for macOS --- src/PYTHON/python_impl.cpp | 4 +++- 1 file changed, 3 insertions(+), 1 deletion(-) diff --git a/src/PYTHON/python_impl.cpp b/src/PYTHON/python_impl.cpp index c1c26c7bb3..ea4ac63ce7 100644 --- a/src/PYTHON/python_impl.cpp +++ b/src/PYTHON/python_impl.cpp @@ -79,7 +79,7 @@ PythonImpl::PythonImpl(LAMMPS *lmp) : Pointers(lmp) // Force the stdout and stderr streams to be unbuffered. bool unbuffered = PYTHONUNBUFFERED != nullptr && strcmp(PYTHONUNBUFFERED, "1") == 0; -#if PY_VERSION_HEX >= 0x030800f0 +#if (PY_VERSION_HEX >= 0x030800f0) && !defined(__APPLE__) PyConfig config; PyConfig_InitPythonConfig(&config); config.buffered_stdio = !unbuffered; @@ -87,6 +87,8 @@ PythonImpl::PythonImpl(LAMMPS *lmp) : Pointers(lmp) // Python Global configuration variable Py_UnbufferedStdioFlag = unbuffered; #endif +#else +#warning Cannot force stdout and stderr to be unbuffered #endif #ifdef MLIAP_PYTHON From abe635671625214731b59bc8dc95a9cbf1bc23fe Mon Sep 17 00:00:00 2001 From: Axel Kohlmeyer Date: Thu, 14 Dec 2023 21:34:11 -0500 Subject: [PATCH 18/70] update help index table for recently added or changed styles --- tools/lammps-gui/help_index.table | 24 +++++++++++++++++++++++- 1 file changed, 23 insertions(+), 1 deletion(-) diff --git a/tools/lammps-gui/help_index.table b/tools/lammps-gui/help_index.table index 5ce4ae6203..5aa9e13dda 100644 --- a/tools/lammps-gui/help_index.table +++ b/tools/lammps-gui/help_index.table @@ -254,6 +254,7 @@ compute_nbond_atom.html compute nbond/atom compute_omega_chunk.html compute omega/chunk compute_orientorder_atom.html compute orientorder/atom compute_orientorder_atom.html compute orientorder/atom/kk +compute_pace.html compute pace compute_pair_local.html compute pair/local compute_pair.html compute pair compute_pe_atom.html compute pe/atom @@ -267,13 +268,17 @@ compute_property_chunk.html compute property/chunk compute_property_grid.html compute property/grid compute_property_local.html compute property/local compute_ptm_atom.html compute ptm/atom +compute_rattlers_atom.html compute rattlers/atom compute_rdf.html compute rdf +compute_reaxff_atom.html compute reaxff/atom +compute_reaxff_atom.html compute reaxff/atom/kk compute_reduce_chunk.html compute reduce/chunk compute_reduce.html compute reduce compute_reduce.html compute reduce/region compute_rigid_local.html compute rigid/local compute.html compute compute_saed.html compute saed +compute_slcsa_atom.html compute slcsa/atom compute_slice.html compute slice compute_smd_contact_radius.html compute smd/contact/radius compute_smd_damage.html compute smd/damage @@ -484,6 +489,7 @@ fix_drude_transform.html fix drude/transform/inverse fix_dt_reset.html fix dt/reset fix_dt_reset.html fix dt/reset/kk fix_efield.html fix efield +fix_efield.html fix efield/kk fix_efield.html fix efield/tip4p fix_ehex.html fix ehex fix_electrode.html fix electrode/conp @@ -565,6 +571,7 @@ fix_nh.html fix nvt/kk fix_nh.html fix nvt/omp fix_nh_uef.html fix npt/uef fix_nh_uef.html fix nvt/uef +fix_nonaffine_displacement.html fix nonaffine/displacement fix_nph_asphere.html fix nph/asphere fix_nph_asphere.html fix nph/asphere/omp fix_nph_body.html fix nph/body @@ -634,6 +641,7 @@ fix_polarize.html fix polarize/functional fix_pour.html fix pour fix_precession_spin.html fix precession/spin fix_press_berendsen.html fix press/berendsen +fix_press_langevin.html fix press/langevin fix_print.html fix print fix_propel_self.html fix propel/self fix_property_atom.html fix property/atom @@ -703,14 +711,17 @@ fix_spring_chunk.html fix spring/chunk fix_spring_rg.html fix spring/rg fix_spring.html fix spring fix_spring_self.html fix spring/self +fix_spring_self.html fix spring/self/kk fix_srd.html fix srd fix_store_force.html fix store/force fix_store_state.html fix store/state fix_temp_berendsen.html fix temp/berendsen +fix_temp_berendsen.html fix temp/berendsen/kk fix_temp_csvr.html fix temp/csld fix_temp_csvr.html fix temp/csvr fix_temp_rescale_eff.html fix temp/rescale/eff fix_temp_rescale.html fix temp/rescale +fix_temp_rescale.html fix temp/rescale/kk fix_tfmc.html fix tfmc fix_tgnh_drude.html fix tgnpt/drude fix_tgnh_drude.html fix tgnvt/drude @@ -980,6 +991,7 @@ pair_coul_shield.html pair_style coul/shield pair_coul_slater.html pair_style coul/slater pair_coul_slater.html pair_style coul/slater/cut pair_coul_slater.html pair_style coul/slater/long +pair_coul_slater.html pair_style coul/slater/long/gpu pair_coul_tt.html pair_style coul/tt pair_cs.html pair_style born/coul/dsf/cs pair_cs.html pair_style born/coul/long/cs @@ -1073,8 +1085,10 @@ pair_fep_soft.html pair_style lj/class2/coul/cut/soft pair_fep_soft.html pair_style lj/class2/coul/long/soft pair_fep_soft.html pair_style lj/class2/soft pair_fep_soft.html pair_style lj/cut/coul/cut/soft +pair_fep_soft.html pair_style lj/cut/coul/cut/soft/gpu pair_fep_soft.html pair_style lj/cut/coul/cut/soft/omp pair_fep_soft.html pair_style lj/cut/coul/long/soft +pair_fep_soft.html pair_style lj/cut/coul/long/soft/gpu pair_fep_soft.html pair_style lj/cut/coul/long/soft/omp pair_fep_soft.html pair_style lj/cut/soft pair_fep_soft.html pair_style lj/cut/soft/omp @@ -1225,7 +1239,9 @@ pair_meam_sw_spline.html pair_style meam/sw/spline pair_mesocnt.html pair_style mesocnt pair_mesocnt.html pair_style mesocnt/viscous pair_mesodpd.html pair_style edpd +pair_mesodpd.html pair_style edpd/gpu pair_mesodpd.html pair_style mdpd +pair_mesodpd.html pair_style mdpd/gpu pair_mesodpd.html pair_style mdpd/rhosum pair_mesodpd.html pair_style tdpd pair_mgpt.html pair_style mgpt @@ -1245,7 +1261,8 @@ pair_morse.html pair_style morse/smooth/linear/omp pair_multi_lucy.html pair_style multi/lucy pair_multi_lucy_rx.html pair_style multi/lucy/rx pair_multi_lucy_rx.html pair_style multi/lucy/rx/kk -pair_nb3b_harmonic.html pair_style nb3b/harmonic +pair_nb3b.html pair_style nb3b/harmonic +pair_nb3b.html pair_style nb3b/screened pair_nm.html pair_style nm/cut pair_nm.html pair_style nm/cut/coul/cut pair_nm.html pair_style nm/cut/coul/cut/omp @@ -1303,16 +1320,20 @@ pair_smd_triangulated_surface.html pair_style smd/tri_surface pair_smd_ulsph.html pair_style smd/ulsph pair_smtbq.html pair_style smtbq pair_snap.html pair_style snap +pair_snap.html pair_style snap/intel pair_snap.html pair_style snap/kk pair_soft.html pair_style soft pair_soft.html pair_style soft/gpu pair_soft.html pair_style soft/omp pair_sph_heatconduction.html pair_style sph/heatconduction +pair_sph_heatconduction.html pair_style sph/heatconduction/gpu pair_sph_idealgas.html pair_style sph/idealgas pair_sph_lj.html pair_style sph/lj +pair_sph_lj.html pair_style sph/lj/gpu pair_sph_rhosum.html pair_style sph/rhosum pair_sph_taitwater_morris.html pair_style sph/taitwater/morris pair_sph_taitwater.html pair_style sph/taitwater +pair_sph_taitwater.html pair_style sph/taitwater/gpu pair_spica.html pair_style lj/spica pair_spica.html pair_style lj/spica/coul/long pair_spica.html pair_style lj/spica/coul/long/gpu @@ -1384,6 +1405,7 @@ pair_write.html pair_write pair_ylz.html pair_style ylz pair_yukawa_colloid.html pair_style yukawa/colloid pair_yukawa_colloid.html pair_style yukawa/colloid/gpu +pair_yukawa_colloid.html pair_style yukawa/colloid/kk pair_yukawa_colloid.html pair_style yukawa/colloid/omp pair_yukawa.html pair_style yukawa pair_yukawa.html pair_style yukawa/gpu From 84af9e347675506305e4a46847d37b14cc1b3a71 Mon Sep 17 00:00:00 2001 From: Axel Kohlmeyer Date: Thu, 14 Dec 2023 22:02:39 -0500 Subject: [PATCH 19/70] remove hack --- src/PYTHON/python_impl.cpp | 4 +--- 1 file changed, 1 insertion(+), 3 deletions(-) diff --git a/src/PYTHON/python_impl.cpp b/src/PYTHON/python_impl.cpp index ea4ac63ce7..02070ee151 100644 --- a/src/PYTHON/python_impl.cpp +++ b/src/PYTHON/python_impl.cpp @@ -79,7 +79,7 @@ PythonImpl::PythonImpl(LAMMPS *lmp) : Pointers(lmp) // Force the stdout and stderr streams to be unbuffered. bool unbuffered = PYTHONUNBUFFERED != nullptr && strcmp(PYTHONUNBUFFERED, "1") == 0; -#if (PY_VERSION_HEX >= 0x030800f0) && !defined(__APPLE__) +#if (PY_VERSION_HEX >= 0x030800f0) PyConfig config; PyConfig_InitPythonConfig(&config); config.buffered_stdio = !unbuffered; @@ -87,8 +87,6 @@ PythonImpl::PythonImpl(LAMMPS *lmp) : Pointers(lmp) // Python Global configuration variable Py_UnbufferedStdioFlag = unbuffered; #endif -#else -#warning Cannot force stdout and stderr to be unbuffered #endif #ifdef MLIAP_PYTHON From 41495579a688bcb112fe6e85430951657607d9dd Mon Sep 17 00:00:00 2001 From: Axel Kohlmeyer Date: Sat, 16 Dec 2023 00:18:05 -0500 Subject: [PATCH 20/70] update list --- doc/utils/sphinx-config/false_positives.txt | 1 + 1 file changed, 1 insertion(+) diff --git a/doc/utils/sphinx-config/false_positives.txt b/doc/utils/sphinx-config/false_positives.txt index ad3dee6a00..03e67b95cb 100644 --- a/doc/utils/sphinx-config/false_positives.txt +++ b/doc/utils/sphinx-config/false_positives.txt @@ -792,6 +792,7 @@ dispersionflag dissipative Dissipative distharm +distutils dl dlabel dlambda From e100a42087f0bf75a815fbe95cd837ba8ac2d22b Mon Sep 17 00:00:00 2001 From: Axel Kohlmeyer Date: Sat, 16 Dec 2023 17:07:37 -0500 Subject: [PATCH 21/70] (re)throw EOF exception when next_dvector() has not yet read any items --- src/potential_file_reader.cpp | 2 ++ src/text_file_reader.cpp | 5 +++-- 2 files changed, 5 insertions(+), 2 deletions(-) diff --git a/src/potential_file_reader.cpp b/src/potential_file_reader.cpp index 2c0b9a6a55..613225a797 100644 --- a/src/potential_file_reader.cpp +++ b/src/potential_file_reader.cpp @@ -144,6 +144,8 @@ void PotentialFileReader::next_dvector(double *list, int n) { try { return reader->next_dvector(list, n); + } catch (EOFException &) { + throw EOFException("EOF reached"); } catch (FileReaderException &e) { error->one(FLERR, e.what()); } diff --git a/src/text_file_reader.cpp b/src/text_file_reader.cpp index 46a5fd33a9..0b8d717687 100644 --- a/src/text_file_reader.cpp +++ b/src/text_file_reader.cpp @@ -189,8 +189,9 @@ void TextFileReader::next_dvector(double *list, int n) char *ptr = next_line(); if (ptr == nullptr) { - // EOF - if (i < n) { + if (i == 0) { // EOF without any records + throw EOFException("EOF reached"); + } else if (i < n) { // EOF with incomplete data throw FileReaderException( fmt::format("Incorrect format in {} file! {}/{} values", filetype, i, n)); } From 96ef731f069c2d65121c8a0e7041f94e4e235df9 Mon Sep 17 00:00:00 2001 From: Axel Kohlmeyer Date: Sat, 16 Dec 2023 17:07:53 -0500 Subject: [PATCH 22/70] remove unused items --- src/MOLECULE/fix_cmap.cpp | 11 ----------- src/MOLECULE/fix_cmap.h | 3 +-- 2 files changed, 1 insertion(+), 13 deletions(-) diff --git a/src/MOLECULE/fix_cmap.cpp b/src/MOLECULE/fix_cmap.cpp index f74c05ef06..edd52ee47b 100644 --- a/src/MOLECULE/fix_cmap.cpp +++ b/src/MOLECULE/fix_cmap.cpp @@ -87,9 +87,6 @@ FixCMAP::FixCMAP(LAMMPS *lmp, int narg, char **arg) : respa_level_support = 1; ilevel_respa = 0; - MPI_Comm_rank(world,&me); - MPI_Comm_size(world,&nprocs); - // allocate memory for CMAP data memory->create(g_axis,CMAPDIM,"cmap:g_axis"); @@ -184,10 +181,6 @@ void FixCMAP::init() for (i = 0; i < 6; i++) set_map_derivatives(cmapgrid[i],d1cmapgrid[i],d2cmapgrid[i],d12cmapgrid[i]); - // define newton_bond here in case restart file was read (not data file) - - newton_bond = force->newton_bond; - if (utils::strmatch(update->integrate_style,"^respa")) { ilevel_respa = (dynamic_cast(update->integrate))->nlevels-1; if (respa_level >= 0) ilevel_respa = MIN(respa_level,ilevel_respa); @@ -934,10 +927,6 @@ void FixCMAP::read_data_header(char *line) } catch (std::exception &e) { error->all(FLERR,"Invalid read data header line for fix cmap: {}", e.what()); } - - // not set in constructor because this fix could be defined before newton command - - newton_bond = force->newton_bond; } /* ---------------------------------------------------------------------- diff --git a/src/MOLECULE/fix_cmap.h b/src/MOLECULE/fix_cmap.h index fce76aa540..1c6aba95e0 100644 --- a/src/MOLECULE/fix_cmap.h +++ b/src/MOLECULE/fix_cmap.h @@ -65,8 +65,7 @@ class FixCMAP : public Fix { double memory_usage() override; private: - int nprocs, me; - int newton_bond, eflag_caller; + int eflag_caller; int ctype, ilevel_respa; int ncrosstermtypes, crossterm_per_atom, maxcrossterm; int ncrosstermlist; From fb6a5843b9d5457bded5aa323233f40ff728faaa Mon Sep 17 00:00:00 2001 From: Axel Kohlmeyer Date: Sat, 16 Dec 2023 17:14:47 -0500 Subject: [PATCH 23/70] handle comments in CMAP coeff assignments --- src/MOLECULE/fix_cmap.cpp | 4 ++-- 1 file changed, 2 insertions(+), 2 deletions(-) diff --git a/src/MOLECULE/fix_cmap.cpp b/src/MOLECULE/fix_cmap.cpp index edd52ee47b..cfc71f96fc 100644 --- a/src/MOLECULE/fix_cmap.cpp +++ b/src/MOLECULE/fix_cmap.cpp @@ -946,10 +946,10 @@ void FixCMAP::read_data_section(char * /*keyword*/, int /*n*/, char *buf, // loop over lines of CMAP crossterms // tokenize the line into values - // add crossterm to one of my atoms, depending on newton_bond + // add crossterm to one of my atoms for (const auto &line : lines) { - ValueTokenizer values(line); + ValueTokenizer values(utils::trim_comment(line)); try { values.skip(); itype = values.next_int(); From 4bf1b1d9c0d058ceaba03f1976709b3868684fa1 Mon Sep 17 00:00:00 2001 From: Axel Kohlmeyer Date: Sat, 16 Dec 2023 17:15:31 -0500 Subject: [PATCH 24/70] some refactoring and modernization --- src/MOLECULE/fix_cmap.cpp | 25 +++++++++++++------------ 1 file changed, 13 insertions(+), 12 deletions(-) diff --git a/src/MOLECULE/fix_cmap.cpp b/src/MOLECULE/fix_cmap.cpp index cfc71f96fc..1f137cb833 100644 --- a/src/MOLECULE/fix_cmap.cpp +++ b/src/MOLECULE/fix_cmap.cpp @@ -49,15 +49,14 @@ using namespace LAMMPS_NS; using namespace FixConst; using namespace MathConst; -#define MAXLINE 256 -#define LISTDELTA 10000 -#define LB_FACTOR 1.5 +static constexpr int LISTDELTA = 10000; +static constexpr double LB_FACTOR = 1.5; -#define CMAPMAX 6 // max # of CMAP terms stored by one atom -#define CMAPDIM 24 // grid map dimension is 24 x 24 -#define CMAPXMIN -360.0 -#define CMAPXMIN2 -180.0 -#define CMAPDX 15.0 // 360/CMAPDIM +static constexpr int CMAPMAX = 6; // max # of CMAP terms stored by one atom +static constexpr int CMAPDIM = 24; // grid map dimension is 24 x 24 +static constexpr double CMAPXMIN = -360.0; +static constexpr double CMAPXMIN2 = -180.0; +static constexpr double CMAPDX = 15.0; // 360/CMAPDIM /* ---------------------------------------------------------------------- */ @@ -90,10 +89,10 @@ FixCMAP::FixCMAP(LAMMPS *lmp, int narg, char **arg) : // allocate memory for CMAP data memory->create(g_axis,CMAPDIM,"cmap:g_axis"); - memory->create(cmapgrid,6,CMAPDIM,CMAPDIM,"cmap:grid"); - memory->create(d1cmapgrid,6,CMAPDIM,CMAPDIM,"cmap:d1grid"); - memory->create(d2cmapgrid,6,CMAPDIM,CMAPDIM,"cmap:d2grid"); - memory->create(d12cmapgrid,6,CMAPDIM,CMAPDIM,"cmap:d12grid"); + memory->create(cmapgrid,CMAPMAX,CMAPDIM,CMAPDIM,"cmap:grid"); + memory->create(d1cmapgrid,CMAPMAX,CMAPDIM,CMAPDIM,"cmap:d1grid"); + memory->create(d2cmapgrid,CMAPMAX,CMAPDIM,CMAPDIM,"cmap:d2grid"); + memory->create(d12cmapgrid,CMAPMAX,CMAPDIM,CMAPDIM,"cmap:d12grid"); // read and setup CMAP data @@ -231,6 +230,8 @@ void FixCMAP::min_setup(int vflag) void FixCMAP::pre_neighbor() { int i,m,atom1,atom2,atom3,atom4,atom5; + const int me = comm->me; + const int nprocs = comm->nprocs; // guesstimate initial length of local crossterm list // if ncmap was not set (due to read_restart, no read_data), From 1ab406ee1acbdbb47208b219ba3b5f33f8ecb627 Mon Sep 17 00:00:00 2001 From: Axel Kohlmeyer Date: Sat, 16 Dec 2023 17:16:06 -0500 Subject: [PATCH 25/70] read CMAP data blocks one at a time and catch EOF exception to stop reading --- src/MOLECULE/fix_cmap.cpp | 18 +++++++++++++----- 1 file changed, 13 insertions(+), 5 deletions(-) diff --git a/src/MOLECULE/fix_cmap.cpp b/src/MOLECULE/fix_cmap.cpp index 1f137cb833..01b62d2a28 100644 --- a/src/MOLECULE/fix_cmap.cpp +++ b/src/MOLECULE/fix_cmap.cpp @@ -39,6 +39,7 @@ #include "memory.h" #include "potential_file_reader.h" #include "respa.h" +#include "text_file_reader.h" #include "update.h" #include @@ -631,15 +632,22 @@ void FixCMAP::read_grid_map(char *cmapfile) { if (comm->me == 0) { try { - memset(&cmapgrid[0][0][0], 0, 6*CMAPDIM*CMAPDIM*sizeof(double)); + ncrosstermtypes = 0; + memset(&cmapgrid[0][0][0], 0, CMAPMAX*CMAPDIM*CMAPDIM*sizeof(double)); + utils::logmesg(lmp, "Reading CMAP parameters from: {}\n", cmapfile); PotentialFileReader reader(lmp, cmapfile, "cmap grid"); - // there are six maps in this order. + // there may be up to six maps. + // the charmm36.cmap file has in this order. // alanine, alanine-proline, proline, proline-proline, glycine, glycine-proline. - // read as one big blob of numbers while ignoring comments - - reader.next_dvector(&cmapgrid[0][0][0],6*CMAPDIM*CMAPDIM); + // custom CMAP files created by charmm-gui may have fewer entries + // read one map at a time as a blob of numbers while ignoring comments + // and stop reading when whe have reached EOF. + for (ncrosstermtypes = 0; ncrosstermtypes < CMAPMAX; ++ncrosstermtypes) + reader.next_dvector(&cmapgrid[ncrosstermtypes][0][0],CMAPDIM*CMAPDIM); + } catch (EOFException &) { + utils::logmesg(lmp, " Read in CMAP data for {} crossterm types\n", ncrosstermtypes); } catch (std::exception &e) { error->one(FLERR,"Error reading CMAP potential file: {}", e.what()); } From 15a7b93361bc74f915b397c74a443022585dd5a7 Mon Sep 17 00:00:00 2001 From: Axel Kohlmeyer Date: Sat, 16 Dec 2023 17:40:31 -0500 Subject: [PATCH 26/70] relax epsilon to be compatible with most recent GCC compilers on Fedora 39 --- unittest/commands/test_groups.cpp | 2 +- 1 file changed, 1 insertion(+), 1 deletion(-) diff --git a/unittest/commands/test_groups.cpp b/unittest/commands/test_groups.cpp index b91a6108d9..7f0a054c40 100644 --- a/unittest/commands/test_groups.cpp +++ b/unittest/commands/test_groups.cpp @@ -314,7 +314,7 @@ TEST_F(GroupTest, Dynamic) command("group ramp variable grow");); } -constexpr double EPSILON = 1.0e-14; +constexpr double EPSILON = 1.0e-13; TEST_F(GroupTest, VariableFunctions) { From 695a81ef70b3a97b094c4e42ef82c8b9e603a649 Mon Sep 17 00:00:00 2001 From: Axel Kohlmeyer Date: Sat, 16 Dec 2023 21:50:38 -0500 Subject: [PATCH 27/70] avoid uninitialized data access --- src/MOLECULE/fix_cmap.cpp | 1 + 1 file changed, 1 insertion(+) diff --git a/src/MOLECULE/fix_cmap.cpp b/src/MOLECULE/fix_cmap.cpp index 01b62d2a28..cb4cb8cadc 100644 --- a/src/MOLECULE/fix_cmap.cpp +++ b/src/MOLECULE/fix_cmap.cpp @@ -86,6 +86,7 @@ FixCMAP::FixCMAP(LAMMPS *lmp, int narg, char **arg) : wd_section = 1; respa_level_support = 1; ilevel_respa = 0; + eflag_caller = 1; // allocate memory for CMAP data From 4ae4c8103d281e3c0979ccaa03dcb704741a3c47 Mon Sep 17 00:00:00 2001 From: Axel Kohlmeyer Date: Sat, 16 Dec 2023 22:46:02 -0500 Subject: [PATCH 28/70] step LAMMPS-GUI patch level --- tools/lammps-gui/CMakeLists.txt | 2 +- 1 file changed, 1 insertion(+), 1 deletion(-) diff --git a/tools/lammps-gui/CMakeLists.txt b/tools/lammps-gui/CMakeLists.txt index caae722865..b1469794bb 100644 --- a/tools/lammps-gui/CMakeLists.txt +++ b/tools/lammps-gui/CMakeLists.txt @@ -1,6 +1,6 @@ cmake_minimum_required(VERSION 3.16) -project(lammps-gui VERSION 1.5.10 LANGUAGES CXX) +project(lammps-gui VERSION 1.5.11 LANGUAGES CXX) set(CMAKE_AUTOUIC ON) set(CMAKE_AUTOMOC ON) From d2ca1fe354cb7b595f5fad45aaec07fefea97ccf Mon Sep 17 00:00:00 2001 From: Axel Kohlmeyer Date: Sat, 16 Dec 2023 23:00:06 -0500 Subject: [PATCH 29/70] avoid that mliappy is initialized multiple times --- src/PYTHON/python_impl.cpp | 34 +++++++++++++++++++--------------- 1 file changed, 19 insertions(+), 15 deletions(-) diff --git a/src/PYTHON/python_impl.cpp b/src/PYTHON/python_impl.cpp index 02070ee151..0db468d701 100644 --- a/src/PYTHON/python_impl.cpp +++ b/src/PYTHON/python_impl.cpp @@ -17,6 +17,7 @@ #include "python_impl.h" +#include "comm.h" #include "error.h" #include "input.h" #include "memory.h" @@ -56,7 +57,6 @@ #endif #include "mliap_unified_couple_kokkos.h" - #endif #endif @@ -90,23 +90,27 @@ PythonImpl::PythonImpl(LAMMPS *lmp) : Pointers(lmp) #endif #ifdef MLIAP_PYTHON - // Inform python intialization scheme of the mliappy module. - // This -must- happen before python is initialized. - int err = PyImport_AppendInittab("mliap_model_python_couple", PyInit_mliap_model_python_couple); - if (err) error->all(FLERR, "Could not register MLIAPPY embedded python module."); + // cannot register mliappy module a second time + if (!Py_IsInitialized()) { + // Inform python intialization scheme of the mliappy module. + // This -must- happen before python is initialized. + int err = PyImport_AppendInittab("mliap_model_python_couple", PyInit_mliap_model_python_couple); + if (err) error->all(FLERR, "Could not register MLIAPPY embedded python module."); + + err = PyImport_AppendInittab("mliap_unified_couple", PyInit_mliap_unified_couple); + if (err) error->all(FLERR, "Could not register MLIAPPY unified embedded python module."); - err = PyImport_AppendInittab("mliap_unified_couple", PyInit_mliap_unified_couple); - if (err) error->all(FLERR, "Could not register MLIAPPY unified embedded python module."); #ifdef LMP_KOKKOS - // Inform python intialization scheme of the mliappy module. - // This -must- happen before python is initialized. - err = PyImport_AppendInittab("mliap_model_python_couple_kokkos", PyInit_mliap_model_python_couple_kokkos); - if (err) error->all(FLERR, "Could not register MLIAPPY embedded python module."); - - err = PyImport_AppendInittab("mliap_unified_couple_kokkos", PyInit_mliap_unified_couple_kokkos); - if (err) error->all(FLERR, "Could not register MLIAPPY unified embedded python module."); + // Inform python intialization scheme of the mliappy module. + // This -must- happen before python is initialized. + err = PyImport_AppendInittab("mliap_model_python_couple_kokkos", + PyInit_mliap_model_python_couple_kokkos); + if (err) error->all(FLERR, "Could not register MLIAPPY embedded python KOKKOS module."); + err = PyImport_AppendInittab("mliap_unified_couple_kokkos", PyInit_mliap_unified_couple_kokkos); + if (err) error->all(FLERR, "Could not register MLIAPPY unified embedded python KOKKOS module."); #endif + } #endif #if PY_VERSION_HEX >= 0x030800f0 && !defined(Py_LIMITED_API) @@ -120,7 +124,7 @@ PythonImpl::PythonImpl(LAMMPS *lmp) : Pointers(lmp) // With Python 3.7 this function is now called by Py_Initialize() // Deprecated since version 3.9, will be removed in version 3.11 #if PY_VERSION_HEX < 0x030700f0 - if (!PyEval_ThreadsInitialized()) { PyEval_InitThreads(); } + if (!PyEval_ThreadsInitialized()) PyEval_InitThreads(); #endif PyUtils::GIL lock; From 58ed034d7a92718f075e237076b88ff669cf022b Mon Sep 17 00:00:00 2001 From: Trung Nguyen Date: Sun, 17 Dec 2023 15:42:10 -0600 Subject: [PATCH 30/70] Updated Developer unittest for debugging failed unit tests individually --- doc/src/Developer_unittest.rst | 66 ++++++++++++++++++++++++++++++++++ 1 file changed, 66 insertions(+) diff --git a/doc/src/Developer_unittest.rst b/doc/src/Developer_unittest.rst index e311fcdfc5..b517ca1802 100644 --- a/doc/src/Developer_unittest.rst +++ b/doc/src/Developer_unittest.rst @@ -526,3 +526,69 @@ The ``unittest/tools`` folder contains tests for programs in the shell, which are implemented as a python scripts using the ``unittest`` Python module and launching the tool commands through the ``subprocess`` Python module. + + +Troubleshooting failed unit tests +^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^ + +The unit tests of a newly added features (e.g. pair, fix or compute styles) +are not automatically run when your pull request (PR) is submitted via GitHub. +To trigger the unit test(s), you need to add appropriate labels the PR, e.g., +``gpu_unit_tests`` to enable the unit tests for the GPU package. After the test +has started, you had better remove the label since every PR activity will +retrigger the test. + +For a failed build on GitHub, click on Details to go to the LAMMPS Jenkins CI web page. +Click on the "Exit" symbol near the "Logout" button on the top right of that page +to go to the classic view. In the classic view, there is a list of the individual runs +that make up this test run. You can click on any of those. Then on "Test Result" +to display the list of tests. Click on the Status column to sort the tests +based on their Failed or Passed status. Then click on the failed test to expand +its output. + +For example, the following output snippet shows the failed unit test + +.. code-block:: bash + + [ RUN ] PairStyle.gpu + /home/builder/workspace/dev/pull_requests/ubuntu_gpu/unit_tests/cmake_gpu_opencl_mixed_smallbig_clang_static/unittest/force-styles/test_main.cpp:63: Failure + Expected: (err) <= (epsilon) + Actual: 0.00018957912910606503 vs 0.0001 + Google Test trace: + /home/builder/workspace/dev/pull_requests/ubuntu_gpu/unit_tests/cmake_gpu_opencl_mixed_smallbig_clang_static/unittest/force-styles/test_main.cpp:56: EXPECT_FORCES: init_forces (newton off) + /home/builder/workspace/dev/pull_requests/ubuntu_gpu/unit_tests/cmake_gpu_opencl_mixed_smallbig_clang_static/unittest/force-styles/test_main.cpp:64: Failure + Expected: (err) <= (epsilon) + Actual: 0.00022892713393549854 vs 0.0001 + + +Note that the force style engine runs the same system on a rather +off-equilibrium system with few atoms for just a few steps, writes data and restart, +uses ``clean`` to reset, and then run with different settings and integrators. +Beyond potential issues/bugs in the source code, the mismatch between the expected +and actual values could be that force arrays are not properly cleared between +multiple run commands and/or when starting a run from restarts. + +As a rule of thumb, the test epsilon can often be in the range 5e-14 to 1e-13. +For "noisy" force kernels, e.g. those involving `exp()`, `log()` or `sin()` +operations and subject to compiler optimization, epsilon can be further relaxed, +sometimes epsilon can be relaxed to 1.e-12. If lookup tables are added, +we may need to go to 1.e-10 or even higher. + +To rerun the failed unit test individually, change to the ``build`` directory +and run the test with verbose output. For example, + +.. code-block:: bash + + env TEST_ARGS=-v ctest -R ^MolPairStyle:lj_cut_coul_long -V + +It is recommended to configure the build with ``-D BUILD_SHARED_LIBS=on`` to +shorten the build time during recompilation. Installing `ccache` in +your development environment helps speed up recompilation by +caching previous compilations and detecting when the same compilation +is being done again. + + + + + + From 188e1090e9e37272144890a33479670cc592dde9 Mon Sep 17 00:00:00 2001 From: Axel Kohlmeyer Date: Sun, 17 Dec 2023 20:01:47 -0500 Subject: [PATCH 31/70] add some corrections and clarifications --- doc/src/Build_development.rst | 41 +++++++++------- doc/src/Developer_unittest.rst | 90 ++++++++++++++++++++++------------ 2 files changed, 80 insertions(+), 51 deletions(-) diff --git a/doc/src/Build_development.rst b/doc/src/Build_development.rst index d30a433d62..c674b2c258 100644 --- a/doc/src/Build_development.rst +++ b/doc/src/Build_development.rst @@ -255,16 +255,18 @@ A test run is then a a collection multiple individual test runs each with many comparisons to reference results based on template input files, individual command settings, relative error margins, and reference data stored in a YAML format file with ``.yaml`` -suffix. Currently the programs ``test_pair_style``, ``test_bond_style``, and -``test_angle_style`` are implemented. They will compare forces, energies and -(global) stress for all atoms after a ``run 0`` calculation and after a -few steps of MD with :doc:`fix nve `, each in multiple variants -with different settings and also for multiple accelerated styles. If a -prerequisite style or package is missing, the individual tests are -skipped. All tests will be executed on a single MPI process, so using -the CMake option ``-D BUILD_MPI=off`` can significantly speed up testing, -since this will skip the MPI initialization for each test run. -Below is an example command and output: +suffix. Currently the programs ``test_pair_style``, ``test_bond_style``, +``test_angle_style``, ``test_dihedral_style``, and +``test_improper_style`` are implemented. They will compare forces, +energies and (global) stress for all atoms after a ``run 0`` calculation +and after a few steps of MD with :doc:`fix nve `, each in +multiple variants with different settings and also for multiple +accelerated styles. If a prerequisite style or package is missing, the +individual tests are skipped. All force style tests will be executed on +a single MPI process, so using the CMake option ``-D BUILD_MPI=off`` can +significantly speed up testing, since this will skip the MPI +initialization for each test run. Below is an example command and +output: .. code-block:: console @@ -416,15 +418,16 @@ When compiling LAMMPS with enabled tests, most test executables will need to be linked against the LAMMPS library. Since this can be a very large library with many C++ objects when many packages are enabled, link times can become very long on machines that use the GNU BFD linker (e.g. -Linux systems). Alternatives like the ``lld`` linker of the LLVM project -or the ``gold`` linker available with GNU binutils can speed up this step -substantially. CMake will by default test if any of the two can be -enabled and use it when ``ENABLE_TESTING`` is active. It can also be -selected manually through the ``CMAKE_CUSTOM_LINKER`` CMake variable. -Allowed values are ``lld``, ``gold``, ``bfd``, or ``default``. The -``default`` option will use the system default linker otherwise, the -linker is chosen explicitly. This option is only available for the -GNU or Clang C++ compiler. +Linux systems). Alternatives like the ``mold`` linker, the ``lld`` +linker of the LLVM project, or the ``gold`` linker available with GNU +binutils can speed up this step substantially (in this order). CMake +will by default test if any of the three can be enabled and use it when +``ENABLE_TESTING`` is active. It can also be selected manually through +the ``CMAKE_CUSTOM_LINKER`` CMake variable. Allowed values are +``mold``, ``lld``, ``gold``, ``bfd``, or ``default``. The ``default`` +option will use the system default linker otherwise, the linker is +chosen explicitly. This option is only available for the GNU or Clang +C++ compilers. Tests for other components and utility functions ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^ diff --git a/doc/src/Developer_unittest.rst b/doc/src/Developer_unittest.rst index b517ca1802..c0cdee6c09 100644 --- a/doc/src/Developer_unittest.rst +++ b/doc/src/Developer_unittest.rst @@ -121,7 +121,7 @@ will be suppressed and only a summary printed, but adding the '-V' option will then produce output from the tests above like the following: -.. code-block:: +.. code-block:: console [...] 1: [ RUN ] Tokenizer.empty_string @@ -531,24 +531,33 @@ Python module. Troubleshooting failed unit tests ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^ -The unit tests of a newly added features (e.g. pair, fix or compute styles) -are not automatically run when your pull request (PR) is submitted via GitHub. -To trigger the unit test(s), you need to add appropriate labels the PR, e.g., -``gpu_unit_tests`` to enable the unit tests for the GPU package. After the test -has started, you had better remove the label since every PR activity will -retrigger the test. +The are by default no unit tests for newly added features (e.g. pair, fix, +or compute styles) unless your pull request also includes tests for the +added features. If you are modifying some features, you may see failures +for existing tests, if your modifications have some unexpected side effects +or your changes render the existing text invalid. If you are adding an +accelerated version of an existing style, then only tests for INTEL, +KOKKOS (with OpenMP only), OPENMP, and OPT will be run automatically. +Tests for the GPU package are time consuming and thus are only run +*after* a merge, or when a special label, ``gpu_unit_tests`` is added +to the pull request. After the test has started, it is often best to +remove the label since every PR activity will re-trigger the test (that +is a limitation of triggering a test with a label). Support for unit +tests with using KOKKOS with GPU acceleration is currently not supported. -For a failed build on GitHub, click on Details to go to the LAMMPS Jenkins CI web page. -Click on the "Exit" symbol near the "Logout" button on the top right of that page -to go to the classic view. In the classic view, there is a list of the individual runs -that make up this test run. You can click on any of those. Then on "Test Result" -to display the list of tests. Click on the Status column to sort the tests -based on their Failed or Passed status. Then click on the failed test to expand -its output. +When you see a failed build on GitHub, click on ``Details`` to be taken +to the corresponding LAMMPS Jenkins CI web page. Click on the "Exit" +symbol near the ``Logout`` button on the top right of that page to go to +the "classic view". In the classic view, there is a list of the +individual runs that make up this test run (they are shown but cannot be +inspected in the default view). You can click on any of those. +Clicking on ``Test Result`` will display the list of failed tests. Click +on the "Status" column to sort the tests based on their Failed or Passed +status. Then click on the failed test to expand its output. For example, the following output snippet shows the failed unit test -.. code-block:: bash +.. code-block:: console [ RUN ] PairStyle.gpu /home/builder/workspace/dev/pull_requests/ubuntu_gpu/unit_tests/cmake_gpu_opencl_mixed_smallbig_clang_static/unittest/force-styles/test_main.cpp:63: Failure @@ -560,19 +569,35 @@ For example, the following output snippet shows the failed unit test Expected: (err) <= (epsilon) Actual: 0.00022892713393549854 vs 0.0001 +Note that the force style engine runs one of a small number of systems +in a rather off-equilibrium configuration with a few atoms for a few +steps, writes data and restart files, uses :doc:`the clear command +` to reset LAMMPS, and then runs from those files with different +settings (e.g. newton on/off) and integrators (e.g. verlet vs. respa). +Beyond potential issues/bugs in the source code, the mismatch between +the expected and actual values could be that force arrays are not +properly cleared between multiple run commands or that class members are +not correctly initialized or written to or read from a data or restart +file. -Note that the force style engine runs the same system on a rather -off-equilibrium system with few atoms for just a few steps, writes data and restart, -uses ``clean`` to reset, and then run with different settings and integrators. -Beyond potential issues/bugs in the source code, the mismatch between the expected -and actual values could be that force arrays are not properly cleared between -multiple run commands and/or when starting a run from restarts. - -As a rule of thumb, the test epsilon can often be in the range 5e-14 to 1e-13. -For "noisy" force kernels, e.g. those involving `exp()`, `log()` or `sin()` -operations and subject to compiler optimization, epsilon can be further relaxed, -sometimes epsilon can be relaxed to 1.e-12. If lookup tables are added, -we may need to go to 1.e-10 or even higher. +While the epsilon (relative precision) for a single, `IEEE 754 compliant +`_, double precision floating +point operation is at about 2.2e-16, the achievable precision for the +tests is lower due to most numbers being sums over intermediate results +and the non-associativity of floating point math leading to larger +errors. In some cases specific properties of the tested style. As a +rule of thumb, the test epsilon can often be in the range 5.0e-14 to +1.0e-13. But for "noisy" force kernels, e.g. those a larger amount of +arithmetic operations involving `exp()`, `log()` or `sin()` functions, +and also due to the effect of compiler optimization or differences +between compilers or platforms, epsilon may need to be further relaxed, +sometimes epsilon can be relaxed to 1.0e-12. If interpolation or lookup +tables are used, epsilon may need to be set to 1.0e-10 or even higher. +For tests of accelerated styles, the per-test epsilon is multiplied +by empirical factors that take into account the differences in the order +of floating point operations or that some or most intermediate operations +may be done using approximations or with single precision floating point +math. To rerun the failed unit test individually, change to the ``build`` directory and run the test with verbose output. For example, @@ -581,11 +606,12 @@ and run the test with verbose output. For example, env TEST_ARGS=-v ctest -R ^MolPairStyle:lj_cut_coul_long -V -It is recommended to configure the build with ``-D BUILD_SHARED_LIBS=on`` to -shorten the build time during recompilation. Installing `ccache` in -your development environment helps speed up recompilation by -caching previous compilations and detecting when the same compilation -is being done again. +It is recommended to configure the build with ``-D +BUILD_SHARED_LIBS=on`` and use a custom linker to shorten the build time +during recompilation. Installing `ccache` in your development +environment helps speed up recompilation by caching previous +compilations and detecting when the same compilation is being done +again. Please see :doc:`Build_development` for further details. From 4c34bc2b9b5aa9d13f4e42660dd065ea4facdd88 Mon Sep 17 00:00:00 2001 From: Axel Kohlmeyer Date: Sun, 17 Dec 2023 20:25:39 -0500 Subject: [PATCH 32/70] upgrade CodeQL GitHub action scripts to latest version --- .github/workflows/codeql-analysis.yml | 4 ++-- 1 file changed, 2 insertions(+), 2 deletions(-) diff --git a/.github/workflows/codeql-analysis.yml b/.github/workflows/codeql-analysis.yml index 00c0e8642d..c7dd945f5f 100644 --- a/.github/workflows/codeql-analysis.yml +++ b/.github/workflows/codeql-analysis.yml @@ -35,7 +35,7 @@ jobs: python-version: '3.x' - name: Initialize CodeQL - uses: github/codeql-action/init@v2 + uses: github/codeql-action/init@v3 with: languages: ${{ matrix.language }} config-file: ./.github/codeql/${{ matrix.language }}.yml @@ -55,4 +55,4 @@ jobs: cmake --build . --parallel 2 - name: Perform CodeQL Analysis - uses: github/codeql-action/analyze@v2 + uses: github/codeql-action/analyze@v3 From 94b62fa98baccb1b7a68f65ab09eff0093927411 Mon Sep 17 00:00:00 2001 From: Axel Kohlmeyer Date: Sun, 17 Dec 2023 21:22:33 -0500 Subject: [PATCH 33/70] tweak epsilon --- unittest/force-styles/tests/mol-pair-lj_cut_coul_cut_soft.yaml | 2 +- 1 file changed, 1 insertion(+), 1 deletion(-) diff --git a/unittest/force-styles/tests/mol-pair-lj_cut_coul_cut_soft.yaml b/unittest/force-styles/tests/mol-pair-lj_cut_coul_cut_soft.yaml index e242a56029..485730531f 100644 --- a/unittest/force-styles/tests/mol-pair-lj_cut_coul_cut_soft.yaml +++ b/unittest/force-styles/tests/mol-pair-lj_cut_coul_cut_soft.yaml @@ -1,7 +1,7 @@ --- lammps_version: 17 Feb 2022 date_generated: Fri Mar 18 22:17:31 2022 -epsilon: 2e-13 +epsilon: 5e-13 skip_tests: prerequisites: ! | atom full From ba4ac991b6b62ef1feacb016554915145c4696c5 Mon Sep 17 00:00:00 2001 From: oywg11 Date: Mon, 18 Dec 2023 16:06:36 +0800 Subject: [PATCH 34/70] small fix for ilp/tmd and KC/full --- src/INTERLAYER/pair_ilp_tmd.cpp | 2 +- src/INTERLAYER/pair_kolmogorov_crespi_full.cpp | 2 +- 2 files changed, 2 insertions(+), 2 deletions(-) diff --git a/src/INTERLAYER/pair_ilp_tmd.cpp b/src/INTERLAYER/pair_ilp_tmd.cpp index 8b08de39c0..73f89803c2 100644 --- a/src/INTERLAYER/pair_ilp_tmd.cpp +++ b/src/INTERLAYER/pair_ilp_tmd.cpp @@ -210,7 +210,7 @@ void PairILPTMD::calc_FRep(int eflag, int /* vflag */) delki[1] = x[k][1] - x[i][1]; delki[2] = x[k][2] - x[i][2]; if (evflag) - ev_tally_xyz(k, j, nlocal, newton_pair, 0.0, 0.0, fk[0], fk[1], fk[2], delki[0], + ev_tally_xyz(k, i, nlocal, newton_pair, 0.0, 0.0, fk[0], fk[1], fk[2], delki[0], delki[1], delki[2]); } diff --git a/src/INTERLAYER/pair_kolmogorov_crespi_full.cpp b/src/INTERLAYER/pair_kolmogorov_crespi_full.cpp index b497ae3568..ad42ba1922 100644 --- a/src/INTERLAYER/pair_kolmogorov_crespi_full.cpp +++ b/src/INTERLAYER/pair_kolmogorov_crespi_full.cpp @@ -590,7 +590,7 @@ void PairKolmogorovCrespiFull::calc_FRep(int eflag, int /* vflag */) delki[1] = x[k][1] - x[i][1]; delki[2] = x[k][2] - x[i][2]; if (evflag) - ev_tally_xyz(k, j, nlocal, newton_pair, 0.0, 0.0, fk[0], fk[1], fk[2], delki[0], + ev_tally_xyz(k, i, nlocal, newton_pair, 0.0, 0.0, fk[0], fk[1], fk[2], delki[0], delki[1], delki[2]); } From 8dcf980d0abc2418d8f21f1ff6f6ac7451237e6d Mon Sep 17 00:00:00 2001 From: oywg11 Date: Mon, 18 Dec 2023 16:55:10 +0800 Subject: [PATCH 35/70] update doc of ilp/tmd --- doc/src/pair_ilp_tmd.rst | 20 ++++++++++++-------- 1 file changed, 12 insertions(+), 8 deletions(-) diff --git a/doc/src/pair_ilp_tmd.rst b/doc/src/pair_ilp_tmd.rst index 70a4768389..dcacc18ed6 100644 --- a/doc/src/pair_ilp_tmd.rst +++ b/doc/src/pair_ilp_tmd.rst @@ -22,12 +22,12 @@ Examples .. code-block:: LAMMPS pair_style hybrid/overlay ilp/tmd 16.0 1 - pair_coeff * * ilp/tmd MoS2.ILP Mo S S + pair_coeff * * ilp/tmd TMD.ILP Mo S S pair_style hybrid/overlay sw/mod sw/mod ilp/tmd 16.0 pair_coeff * * sw/mod 1 tmd.sw.mod Mo S S NULL NULL NULL - pair_coeff * * sw/mod 2 tmd.sw.mod NULL NULL NULL Mo S S - pair_coeff * * ilp/tmd MoS2.ILP Mo S S Mo S S + pair_coeff * * sw/mod 2 tmd.sw.mod NULL NULL NULL W Se Se + pair_coeff * * ilp/tmd TMD.ILP Mo S S W Se Se Description """"""""""" @@ -36,7 +36,7 @@ Description The *ilp/tmd* style computes the registry-dependent interlayer potential (ILP) potential for transition metal dichalcogenides (TMD) -as described in :ref:`(Ouyang7) `. +as described in :ref:`(Ouyang7) ` and ref:`(Jiang) `. .. math:: @@ -69,7 +69,7 @@ calculating the normals. each atom `i`, its six nearest neighboring atoms belonging to the same sub-layer are chosen to define the normal vector `{\bf n}_i`. -The parameter file (e.g. MoS2.ILP), is intended for use with *metal* +The parameter file (e.g. TMD.ILP), is intended for use with *metal* :doc:`units `, with energies in meV. Two additional parameters, *S*, and *rcut* are included in the parameter file. *S* is designed to facilitate scaling of energies. *rcut* is designed to build the neighbor @@ -77,7 +77,7 @@ list for calculating the normals for each atom pair. .. note:: - The parameters presented in the parameter file (e.g. MoS2.ILP), + The parameters presented in the parameter file (e.g. TMD.ILP), are fitted with taper function by setting the cutoff equal to 16.0 Angstrom. Using different cutoff or taper function should be careful. These parameters provide a good description in both short- and long-range @@ -133,10 +133,10 @@ if LAMMPS was built with that package. See the :doc:`Build package This pair style requires the newton setting to be *on* for pair interactions. -The MoS2.ILP potential file provided with LAMMPS (see the potentials +The TMD.ILP potential file provided with LAMMPS (see the potentials directory) are parameterized for *metal* units. You can use this potential with any LAMMPS units, but you would need to create your own -custom MoS2.ILP potential file with coefficients listed in the appropriate +custom TMD.ILP potential file with coefficients listed in the appropriate units, if your simulation does not use *metal* units. Related commands @@ -164,3 +164,7 @@ tap_flag = 1 .. _Ouyang7: **(Ouyang7)** W. Ouyang, et al., J. Chem. Theory Comput. 17, 7237 (2021). + +.. _Jiang: + +**(Jiang)** W. Jiang, et al., J. Phys. Chem. A, 127, 46, 9820–9830 (2023). From 20183ac9cc9680c608cb230a61c9474b3db8174b Mon Sep 17 00:00:00 2001 From: oywg11 Date: Mon, 18 Dec 2023 16:56:24 +0800 Subject: [PATCH 36/70] update potential file for ilp/tmd --- potentials/TMD.ILP | 25 +++++++++++++++++++++++++ 1 file changed, 25 insertions(+) create mode 100644 potentials/TMD.ILP diff --git a/potentials/TMD.ILP b/potentials/TMD.ILP new file mode 100644 index 0000000000..e7a9cbe558 --- /dev/null +++ b/potentials/TMD.ILP @@ -0,0 +1,25 @@ +# DATE: 2021-12-02 UNITS: metal CONTRIBUTOR: Wengen Ouyang w.g.ouyang@gmail.com +# CITATION: W. Ouyang, et al., J. Chem. Theory Comput. 17, 7237 (2021). +# CITATION: W. Jiang, et al., J. Phys. Chem. A, 127, 46, 9820–9830 (2023). +# Interlayer Potential (ILP) for bilayer and bulk Group-VI Transition Metal Dichalcogenides. +# The parameters below are fitted against the HSE + MBD-NL DFT reference data. +# +# -------------------- Repulsion Potential -------------------++++++++++++++++ Vdw Potential ++++++++++++++++********* +# beta(A) alpha delta(A) epsilon(meV) C(meV) d sR reff(A) C6(meV*A^6) S rcut +Mo Mo 5.579450 9.377662 2.027222 144.151775 97.978570 89.437597 2.059031 5.122055 491850.316195 1.0 4.0 +W W 5.530854 6.624992 1.983208 0.271792 140.174059 107.392585 1.356333 4.437591 691850.243962 1.0 4.0 +S S 3.161402 8.093263 1.953140 4.586764 118.065466 58.809416 0.215367 4.299600 148811.243409 1.0 4.0 +Se Se 3.938627 10.515924 2.415783 3.012583 22.400612 116.864517 0.151121 5.884241 112506.195626 1.0 4.0 +Mo W 5.412298 8.647128 2.108665 51.177950 184.342860 201.281256 2.547743 2.492287 99996.913401 1.0 4.0 +Mo S 3.627152 19.971375 7.585031 76.101931 3.317496 45.720328 0.947470 4.410425 150597.857716 1.0 4.0 +Mo Se 6.196447 4.844134 14.362005 7.407221 0.058823 27.156223 0.976771 3.979186 786029.840651 1.0 4.0 +W S 3.680136 11.163004 32.254117 110.019679 79.381335 138.340438 0.900750 8.875776 250600.809034 1.0 4.0 +W Se 3.559392 20.638856 1.202717 20.478669 197.422484 10.005271 1.052738 3.815817 288321.561114 1.0 4.0 +S Se 2.820092 7.491151 1.933323 141.532559 293.127817 90.470904 0.390492 4.170885 117688.987069 1.0 4.0 +# Symmetric Atom Pair +W Mo 5.412298 8.647128 2.108665 51.177950 184.342860 201.281256 2.547743 2.492287 99996.913401 1.0 4.0 +S Mo 3.627152 19.971375 7.585031 76.101931 3.317496 45.720328 0.947470 4.410425 150597.857716 1.0 4.0 +Se Mo 6.196447 4.844134 14.362005 7.407221 0.058823 27.156223 0.976771 3.979186 786029.840651 1.0 4.0 +S W 3.680136 11.163004 32.254117 110.019679 79.381335 138.340438 0.900750 8.875776 250600.809034 1.0 4.0 +Se W 3.559392 20.638856 1.202717 20.478669 197.422484 10.005271 1.052738 3.815817 288321.561114 1.0 4.0 +Se S 2.820092 7.491151 1.933323 141.532559 293.127817 90.470904 0.390492 4.170885 117688.987069 1.0 4.0 From 40f27eb7cf6cecc39be6090b07e66d96e7f68263 Mon Sep 17 00:00:00 2001 From: oywg11 Date: Mon, 18 Dec 2023 17:36:04 +0800 Subject: [PATCH 37/70] update doc file for ilp/tmd --- doc/src/pair_ilp_tmd.rst | 2 +- 1 file changed, 1 insertion(+), 1 deletion(-) diff --git a/doc/src/pair_ilp_tmd.rst b/doc/src/pair_ilp_tmd.rst index dcacc18ed6..b5d9ad60b5 100644 --- a/doc/src/pair_ilp_tmd.rst +++ b/doc/src/pair_ilp_tmd.rst @@ -36,7 +36,7 @@ Description The *ilp/tmd* style computes the registry-dependent interlayer potential (ILP) potential for transition metal dichalcogenides (TMD) -as described in :ref:`(Ouyang7) ` and ref:`(Jiang) `. +as described in :ref:`(Ouyang7) ` and :ref:`(Jiang) `. .. math:: From c0c64e812fabd092400fc08039cc56b7147aa936 Mon Sep 17 00:00:00 2001 From: Stan Moore Date: Mon, 18 Dec 2023 11:29:42 -0700 Subject: [PATCH 38/70] Enable default threading over neighbors for half list --- src/KOKKOS/pair_kokkos.h | 5 +++-- 1 file changed, 3 insertions(+), 2 deletions(-) diff --git a/src/KOKKOS/pair_kokkos.h b/src/KOKKOS/pair_kokkos.h index c0b81cc594..a160f84d95 100644 --- a/src/KOKKOS/pair_kokkos.h +++ b/src/KOKKOS/pair_kokkos.h @@ -933,8 +933,9 @@ EV_FLOAT pair_compute_neighlist (PairStyle* fpair, std::enable_if_t<(NEIGHFLAG&P EV_FLOAT ev; if (!fpair->lmp->kokkos->neigh_thread_set) - if (list->inum <= 16384 && NEIGHFLAG == FULL) - fpair->lmp->kokkos->neigh_thread = 1; + if (list->inum <= 16384) + if (NEIGHFLAG == FULL || !fpair->newton_pair) + fpair->lmp->kokkos->neigh_thread = 1; if (fpair->lmp->kokkos->neigh_thread) { From 3237c30117938f4a49bf7abac1ea0b0c1f54ae28 Mon Sep 17 00:00:00 2001 From: Axel Kohlmeyer Date: Mon, 18 Dec 2023 15:40:14 -0500 Subject: [PATCH 39/70] reorganize the LAMMPS version and development description --- doc/github-development-workflow.md | 8 +-- doc/src/Howto_github.rst | 10 ++-- doc/src/Install_git.rst | 20 +++---- doc/src/Manual_version.rst | 91 +++++++++++++++++++----------- 4 files changed, 77 insertions(+), 52 deletions(-) diff --git a/doc/github-development-workflow.md b/doc/github-development-workflow.md index fccd75d29a..e16ae82764 100644 --- a/doc/github-development-workflow.md +++ b/doc/github-development-workflow.md @@ -36,10 +36,10 @@ requests. MUST be submitted as a pull request to GitHub. All changes to the "develop" branch must be made exclusively through merging pull requests. The "release" and "stable" branches, respectively, are only to be -updated upon feature or stable releases based on the associated -tags. Updates to the stable release in between stable releases +updated upon "feature releases" or "stable releases" based on the +associated tags. Updates to the stable release in between stable releases (for example, back-ported bug fixes) are first merged into the "maintenance" -branch and then into the "stable" branch as update releases. +branch and then into the "stable" branch as "stable update releases". Pull requests may also be submitted to (long-running) feature branches created by LAMMPS developers inside the LAMMPS project, if needed. Those @@ -131,7 +131,7 @@ testing -- that the code in the branch "develop" does not get easily broken. These tests are run after every update to a pull request. More extensive and time-consuming tests (including regression testing) are performed after code is merged to the "develop" branch. There are feature -releases of LAMMPS made about every 4-6 weeks at a point, when the LAMMPS +releases of LAMMPS made about every 4-8 weeks at a point, when the LAMMPS developers feel, that a sufficient number of changes have been included and all post-merge testing has been successful. These feature releases are marked with a `patch_` tag and the "release" branch diff --git a/doc/src/Howto_github.rst b/doc/src/Howto_github.rst index cbe1264d52..b81716c09d 100644 --- a/doc/src/Howto_github.rst +++ b/doc/src/Howto_github.rst @@ -480,11 +480,11 @@ Some recent changes to the workflow are not captured in this tutorial. For example, in addition to the *develop* branch, to which all new features should be submitted, there is also a *release*, a *stable*, and a *maintenance* branch; the *release* branch is updated from the -*develop* as part of a feature release, and *stable* (together with -*release*) are updated from *develop* when a stable release is made. In -between stable releases, selected bug fixes and infrastructure updates -are back-ported from the *develop* branch to the *maintenance* branch -and occasionally merged to *stable* as an update release. +*develop* branch as part of a "feature release", and *stable* (together +with *release*) are updated from *develop* when a "stable release" is +made. In between stable releases, selected bug fixes and infrastructure +updates are back-ported from the *develop* branch to the *maintenance* +branch and occasionally merged to *stable* as an update release. Furthermore, the naming of the release tags now follow the pattern "patch_" to simplify comparisons between releases. diff --git a/doc/src/Install_git.rst b/doc/src/Install_git.rst index b6d3ced0a5..45e364a226 100644 --- a/doc/src/Install_git.rst +++ b/doc/src/Install_git.rst @@ -28,16 +28,16 @@ provides `limited support for subversion clients `_. You can follow the LAMMPS development on 4 different git branches: -* **release** : this branch is updated with every patch or feature release; - updates are always "fast-forward" merges from *develop* -* **develop** : this branch follows the ongoing development and - is updated with every merge commit of a pull request -* **stable** : this branch is updated from the *release* branch with - every stable release version and also has selected bug fixes with every - update release when the *maintenance* branch is merged into it -* **maintenance** : this branch collects back-ported bug fixes from the - *develop* branch to the *stable* branch. It is used to update *stable* - for update releases and it synchronized with *stable* at each stable release. +* **develop** : this branch follows the ongoing development and is + updated with every merge commit of a pull request +* **release** : this branch is updated with every "feature release"; + updates are always "fast-forward" merges from *develop* +* **maintenance** : this branch collects back-ported bug fixes from the + *develop* branch to the *stable* branch. It is used to update the + *stable* branch for "stable update releases". +* **stable** : this branch is updated from the *release* branch with + every "stable release" version and also has selected bug fixes with + every "update release" when the *maintenance* branch is merged into it To access the git repositories on your box, use the clone command to create a local copy of the LAMMPS repository with a command like: diff --git a/doc/src/Manual_version.rst b/doc/src/Manual_version.rst index 8fb28fef84..f123267acf 100644 --- a/doc/src/Manual_version.rst +++ b/doc/src/Manual_version.rst @@ -3,45 +3,25 @@ What does a LAMMPS version mean The LAMMPS "version" is the date when it was released, such as 1 May 2014. LAMMPS is updated continuously, and we aim to keep it working -correctly and reliably at all times. You can follow its development -in a public `git repository on GitHub `_. - -Modifications of the LAMMPS source code (like bug fixes, code refactors, -updates to existing features, or addition of new features) are organized -into pull requests. Pull requests will be merged into the *develop* -branch of the git repository after they pass automated testing and code -review by the LAMMPS developers. When a sufficient number of changes -have accumulated *and* the *develop* branch version passes an extended -set of automated tests, we release it as a *feature release*, which are -currently made every 4 to 8 weeks. The *release* branch of the git -repository is updated with every such release. A summary of the most -important changes of the patch releases are on `this website page -`_. More detailed release notes are -`available on GitHub `_. - -Once or twice a year, we have a "stabilization period" where we apply -only bug fixes and small, non-intrusive changes to the *develop* -branch. At the same time, the code is subjected to more detailed and -thorough manual testing than the default automated testing. Also, -several variants of static code analysis are run to improve the overall -code quality, consistency, and compliance with programming standards, -best practices and style conventions. - -The release after such a stabilization period is called a *stable* -version and both, the *release* and the *stable* branches are updated -with it. Between stable releases, we collect back-ported bug fixes and -updates from the *develop* branch in the *maintenance* branch. From the -*maintenance* branch we make occasional update releases and update the -*stable* branch accordingly. +correctly and reliably at all times. Also, several variants of static +code analysis are run regularly to maintain or improve the overall code +quality, consistency, and compliance with programming standards, best +practices and style conventions. You can follow its development in a +public `git repository on GitHub `_. Each version of LAMMPS contains all the documented *features* up to and including its version date. For recently added features, we add markers to the documentation at which specific LAMMPS version a feature or keyword was added or significantly changed. -The version date is printed to the screen and log file every time you run -LAMMPS. It is also in the file src/version.h and in the LAMMPS -directory name created when you unpack a tarball. And it is on the +Identifying the Version +^^^^^^^^^^^^^^^^^^^^^^^ + +The version date is printed to the screen and log file every time you +run LAMMPS. There also is an indication, if a LAMMPS binary was +compiled from version with modifications **after** a release. +It is also visible in the file src/version.h and in the LAMMPS directory +name created when you unpack a downloaded tarball. And it is on the first page of the :doc:`manual `. * If you browse the HTML pages of the online version of the LAMMPS @@ -53,3 +33,48 @@ first page of the :doc:`manual `. * If you browse the HTML pages included in your downloaded tarball, they describe the version you have, which may be older than the online version. + +Development +^^^^^^^^^^^ + +Modifications of the LAMMPS source code (like bug fixes, code +refactoring, updates to existing features, or addition of new features) +are organized into pull requests. Pull requests will be merged into the +*develop* branch of the git repository after they pass automated testing +and code review by the LAMMPS developers. + +Feature Releases +^^^^^^^^^^^^^^^^ + +When a sufficient number of new features and updates have accumulated +*and* the LAMMPS version on the *develop* branch passes an extended set +of automated tests, we release it as a *feature release*, which are +currently made every 4 to 8 weeks. The *release* branch of the git +repository is updated with every such *feature release* and a tag in the +format ``patch_1May2014`` is added. A summary of the most important +changes of these releases for the current year are posted on `this +website page `_. More detailed release +notes are `available on GitHub +`_. + +Stable Releases +^^^^^^^^^^^^^^^ + +About once a year, we release a *stable release* version of LAMMPS. +This is done after a "stabilization period" where we apply only bug +fixes and small, non-intrusive changes to the *develop* branch but no +new features. At the same time, the code is subjected to more detailed +and thorough manual testing than the default automated testing. +After such a *stable release*, both the *release* and the *stable* +branches are updated and two tags are applied, a ``patch_1May2014`` format +and a ``stable_1May2014`` format tag. + +Stable Release Updates +^^^^^^^^^^^^^^^^^^^^^^ + +Between *stable releases*, we collect bug fixes and updates back-ported +from the *develop* branch in a branch called *maintenance*. From the +*maintenance* branch we make occasional *stable update releases* and +update the *stable* branch accordingly. The first update to the +``stable_1May2014`` release would be tagged as +``stable_1May2014_update1``. These updates contain no new features. From af222711aedc10d95baa35541e222d40b94c7605 Mon Sep 17 00:00:00 2001 From: Trung Nguyen Date: Mon, 18 Dec 2023 15:52:30 -0600 Subject: [PATCH 40/70] Added text to explain the output of ctest -V a bit more --- doc/src/Developer_unittest.rst | 19 +++++++++++++------ 1 file changed, 13 insertions(+), 6 deletions(-) diff --git a/doc/src/Developer_unittest.rst b/doc/src/Developer_unittest.rst index c0cdee6c09..5cb7a0ebde 100644 --- a/doc/src/Developer_unittest.rst +++ b/doc/src/Developer_unittest.rst @@ -569,6 +569,10 @@ For example, the following output snippet shows the failed unit test Expected: (err) <= (epsilon) Actual: 0.00022892713393549854 vs 0.0001 +The failed assertions provide line numbers in the test source +(e.g. ``test_main.cpp:56``), from which one can understand what +specific assertion failed. + Note that the force style engine runs one of a small number of systems in a rather off-equilibrium configuration with a few atoms for a few steps, writes data and restart files, uses :doc:`the clear command @@ -606,15 +610,18 @@ and run the test with verbose output. For example, env TEST_ARGS=-v ctest -R ^MolPairStyle:lj_cut_coul_long -V +``ctest`` with the ``-V`` flag also shows the exact command line +of the test. One can then use ``gdb --args`` to furthere debug and +catch exceptions with the test command, for example, + +.. code-block:: bash + + gdb --args /path/to/lammps/build/test_pair_style "/path/to/lammps/unittest/force-styles/tests/mol-pair-lj_cut_coul_long.yaml" + + It is recommended to configure the build with ``-D BUILD_SHARED_LIBS=on`` and use a custom linker to shorten the build time during recompilation. Installing `ccache` in your development environment helps speed up recompilation by caching previous compilations and detecting when the same compilation is being done again. Please see :doc:`Build_development` for further details. - - - - - - From 8e4871c5e1d5527a0e10ac2a30e5048a14db5e55 Mon Sep 17 00:00:00 2001 From: Stan Moore Date: Mon, 18 Dec 2023 16:37:31 -0700 Subject: [PATCH 41/70] Tune team params --- src/KOKKOS/pair_kokkos.h | 61 +++++++++++++++++++++++++--------------- 1 file changed, 38 insertions(+), 23 deletions(-) diff --git a/src/KOKKOS/pair_kokkos.h b/src/KOKKOS/pair_kokkos.h index a160f84d95..bd543bbbba 100644 --- a/src/KOKKOS/pair_kokkos.h +++ b/src/KOKKOS/pair_kokkos.h @@ -19,10 +19,12 @@ #ifndef LMP_PAIR_KOKKOS_H #define LMP_PAIR_KOKKOS_H -#include "Kokkos_Macros.hpp" #include "pair.h" // IWYU pragma: export #include "neighbor_kokkos.h" #include "neigh_list_kokkos.h" +#include "math_special.h" +#include "update.h" +#include "Kokkos_Macros.hpp" #include "Kokkos_ScatterView.hpp" namespace LAMMPS_NS { @@ -907,24 +909,21 @@ EV_FLOAT pair_compute_neighlist (PairStyle* fpair, std::enable_if_t -int GetTeamSize(FunctorStyle& KOKKOS_GPU_ARG(functor), int KOKKOS_GPU_ARG(inum), - int KOKKOS_GPU_ARG(reduce_flag), int team_size, int KOKKOS_GPU_ARG(vector_length)) { +template +int GetMaxNeighs(NeighStyle* list) +{ + auto d_ilist = list->d_ilist; + auto d_numneigh = list->d_numneigh; + int inum = list->inum; -#ifdef LMP_KOKKOS_GPU - int team_size_max; + int maxneigh = 0; + Kokkos::parallel_reduce(inum, LAMMPS_LAMBDA(const int ii, int &maxneigh) { + const int i = d_ilist[ii]; + const int num_neighs = d_numneigh[i]; + maxneigh = MAX(maxneigh,num_neighs); + }, Kokkos::Max(maxneigh)); - if (reduce_flag) - team_size_max = Kokkos::TeamPolicy(inum,Kokkos::AUTO).team_size_max(functor,Kokkos::ParallelReduceTag()); - else - team_size_max = Kokkos::TeamPolicy(inum,Kokkos::AUTO).team_size_max(functor,Kokkos::ParallelForTag()); - - if (team_size*vector_length > team_size_max) - team_size = team_size_max/vector_length; -#else - team_size = 1; -#endif - return team_size; + return maxneigh; } // Submit ParallelFor for NEIGHFLAG=HALF,HALFTHREAD,FULL @@ -939,19 +938,35 @@ EV_FLOAT pair_compute_neighlist (PairStyle* fpair, std::enable_if_t<(NEIGHFLAG&P if (fpair->lmp->kokkos->neigh_thread) { - int vector_length = 8; - int atoms_per_team = 32; + static int vectorsize = 0; + static int lastcall = -1; + +#if defined(LMP_KOKKOS_GPU) + + #if defined(KOKKOS_ENABLE_HIP) + int max_vectorsize = 64; + #else + int max_vectorsize = 32; + #endif + + if (!vectorsize || lastcall < fpair->lmp->neighbor->lastcall) { + lastcall = fpair->lmp->update->ntimestep; + vectorsize = GetMaxNeighs(list); + vectorsize = MathSpecial::powint(2,int(log2(vectorsize))); // round down to nearest power of 2 + vectorsize = MIN(vectorsize,max_vectorsize); + } +#else + vectorsize = 1; +#endif if (fpair->atom->ntypes > MAX_TYPES_STACKPARAMS) { PairComputeFunctor ff(fpair,list); - atoms_per_team = GetTeamSize(ff, list->inum, (fpair->eflag || fpair->vflag), atoms_per_team, vector_length); - Kokkos::TeamPolicy > policy(list->inum,atoms_per_team,vector_length); + Kokkos::TeamPolicy > policy(list->inum,Kokkos::AUTO(),vectorsize); if (fpair->eflag || fpair->vflag) Kokkos::parallel_reduce(policy,ff,ev); else Kokkos::parallel_for(policy,ff); } else { PairComputeFunctor ff(fpair,list); - atoms_per_team = GetTeamSize(ff, list->inum, (fpair->eflag || fpair->vflag), atoms_per_team, vector_length); - Kokkos::TeamPolicy > policy(list->inum,atoms_per_team,vector_length); + Kokkos::TeamPolicy > policy(list->inum,Kokkos::AUTO(),vectorsize); if (fpair->eflag || fpair->vflag) Kokkos::parallel_reduce(policy,ff,ev); else Kokkos::parallel_for(policy,ff); } From 6c798412b459079b1d0275b3147c480d743b17ed Mon Sep 17 00:00:00 2001 From: Axel Kohlmeyer Date: Mon, 18 Dec 2023 18:52:42 -0500 Subject: [PATCH 42/70] fix typo and remove unnecessary quotes --- doc/src/Developer_unittest.rst | 4 ++-- 1 file changed, 2 insertions(+), 2 deletions(-) diff --git a/doc/src/Developer_unittest.rst b/doc/src/Developer_unittest.rst index 5cb7a0ebde..b48c3b4e17 100644 --- a/doc/src/Developer_unittest.rst +++ b/doc/src/Developer_unittest.rst @@ -611,12 +611,12 @@ and run the test with verbose output. For example, env TEST_ARGS=-v ctest -R ^MolPairStyle:lj_cut_coul_long -V ``ctest`` with the ``-V`` flag also shows the exact command line -of the test. One can then use ``gdb --args`` to furthere debug and +of the test. One can then use ``gdb --args`` to further debug and catch exceptions with the test command, for example, .. code-block:: bash - gdb --args /path/to/lammps/build/test_pair_style "/path/to/lammps/unittest/force-styles/tests/mol-pair-lj_cut_coul_long.yaml" + gdb --args /path/to/lammps/build/test_pair_style /path/to/lammps/unittest/force-styles/tests/mol-pair-lj_cut_coul_long.yaml It is recommended to configure the build with ``-D From e98df7018b5e73fa86bfb2ffce1077d5781fb3e7 Mon Sep 17 00:00:00 2001 From: oywg11 Date: Tue, 19 Dec 2023 08:17:43 +0800 Subject: [PATCH 43/70] update the example files --- examples/PACKAGES/interlayer/ilp_tmds/MoS2.ILP | 1 - examples/PACKAGES/interlayer/ilp_tmds/TMD.ILP | 1 + examples/PACKAGES/interlayer/ilp_tmds/in.mos2 | 2 +- 3 files changed, 2 insertions(+), 2 deletions(-) delete mode 120000 examples/PACKAGES/interlayer/ilp_tmds/MoS2.ILP create mode 120000 examples/PACKAGES/interlayer/ilp_tmds/TMD.ILP diff --git a/examples/PACKAGES/interlayer/ilp_tmds/MoS2.ILP b/examples/PACKAGES/interlayer/ilp_tmds/MoS2.ILP deleted file mode 120000 index 75dd894eef..0000000000 --- a/examples/PACKAGES/interlayer/ilp_tmds/MoS2.ILP +++ /dev/null @@ -1 +0,0 @@ -../../../../potentials/MoS2.ILP \ No newline at end of file diff --git a/examples/PACKAGES/interlayer/ilp_tmds/TMD.ILP b/examples/PACKAGES/interlayer/ilp_tmds/TMD.ILP new file mode 120000 index 0000000000..70f7ea18df --- /dev/null +++ b/examples/PACKAGES/interlayer/ilp_tmds/TMD.ILP @@ -0,0 +1 @@ +../../../../potentials/TMD.ILP \ No newline at end of file diff --git a/examples/PACKAGES/interlayer/ilp_tmds/in.mos2 b/examples/PACKAGES/interlayer/ilp_tmds/in.mos2 index b77f2fe719..0db4ec12d5 100644 --- a/examples/PACKAGES/interlayer/ilp_tmds/in.mos2 +++ b/examples/PACKAGES/interlayer/ilp_tmds/in.mos2 @@ -12,7 +12,7 @@ mass 4 95.94 pair_style hybrid/overlay sw/mod sw/mod ilp/tmd 16.0 pair_coeff * * sw/mod 1 tmd.sw.mod Mo S S NULL NULL NULL pair_coeff * * sw/mod 2 tmd.sw.mod NULL NULL NULL Mo S S -pair_coeff * * ilp/tmd MoS2.ILP Mo S S Mo S S +pair_coeff * * ilp/tmd TMD.ILP Mo S S Mo S S # Calculate the pair potential compute 0 all pair ilp/tmd From ab29200c60ad807ed3c7415738eb8c62737a3d50 Mon Sep 17 00:00:00 2001 From: Stan Moore Date: Tue, 19 Dec 2023 10:26:52 -0700 Subject: [PATCH 44/70] More tuning --- src/KOKKOS/pair_kokkos.h | 41 +++++++++++++++++++++++++++++++--------- 1 file changed, 32 insertions(+), 9 deletions(-) diff --git a/src/KOKKOS/pair_kokkos.h b/src/KOKKOS/pair_kokkos.h index bd543bbbba..55fe01f6d2 100644 --- a/src/KOKKOS/pair_kokkos.h +++ b/src/KOKKOS/pair_kokkos.h @@ -65,6 +65,7 @@ struct PairComputeFunctor { typename AT::t_f_array f; typename AT::t_efloat_1d d_eatom; typename AT::t_virial_array d_vatom; + int inum; using KKDeviceType = typename KKDevice::value; using DUP = NeedDup_v; @@ -97,6 +98,7 @@ struct PairComputeFunctor { dup_f = Kokkos::Experimental::create_scatter_view(c.f); dup_eatom = Kokkos::Experimental::create_scatter_view(c.d_eatom); dup_vatom = Kokkos::Experimental::create_scatter_view(c.d_vatom); + inum = list.inum; }; // Set copymode = 1 so parent allocations aren't destructed by copies of the style @@ -287,7 +289,6 @@ struct PairComputeFunctor { auto a_f = dup_f.template access::value>(); - const int inum = team.league_size(); const int atoms_per_team = team.team_size(); const int firstatom = team.league_rank()*atoms_per_team; const int lastatom = firstatom + atoms_per_team < inum ? firstatom + atoms_per_team : inum; @@ -364,13 +365,11 @@ struct PairComputeFunctor { auto a_f = dup_f.template access::value>(); - const int inum = team.league_size(); const int atoms_per_team = team.team_size(); int firstatom = team.league_rank()*atoms_per_team; int lastatom = firstatom + atoms_per_team < inum ? firstatom + atoms_per_team : inum; Kokkos::parallel_for(Kokkos::TeamThreadRange(team, firstatom, lastatom), [&] (const int &ii) { - const int i = list.d_ilist[ii]; const X_FLOAT xtmp = c.x(i,0); const X_FLOAT ytmp = c.x(i,1); @@ -452,11 +451,9 @@ struct PairComputeFunctor { EV_FLOAT ev; - const int inum = team.league_size(); const int atoms_per_team = team.team_size(); const int firstatom = team.league_rank()*atoms_per_team; const int lastatom = firstatom + atoms_per_team < inum ? firstatom + atoms_per_team : inum; - Kokkos::parallel_for(Kokkos::TeamThreadRange(team, firstatom, lastatom), [&] (const int &ii) { const int i = list.d_ilist[ii]; @@ -616,7 +613,6 @@ struct PairComputeFunctor { EV_FLOAT ev; - const int inum = team.league_size(); const int atoms_per_team = team.team_size(); const int firstatom = team.league_rank()*atoms_per_team; const int lastatom = firstatom + atoms_per_team < inum ? firstatom + atoms_per_team : inum; @@ -926,6 +922,14 @@ int GetMaxNeighs(NeighStyle* list) return maxneigh; } +template +void GetMaxTeamSize(FunctorStyle& functor, int inum, + int &teamsize_max_for, int &teamsize_max_reduce) +{ + teamsize_max_for = Kokkos::TeamPolicy(inum,Kokkos::AUTO).team_size_max(functor,Kokkos::ParallelForTag()); + teamsize_max_reduce = Kokkos::TeamPolicy(inum,Kokkos::AUTO).team_size_max(functor,Kokkos::ParallelReduceTag()); +} + // Submit ParallelFor for NEIGHFLAG=HALF,HALFTHREAD,FULL template EV_FLOAT pair_compute_neighlist (PairStyle* fpair, std::enable_if_t<(NEIGHFLAG&PairStyle::EnabledNeighFlags) != 0, NeighListKokkos*> list) { @@ -939,6 +943,7 @@ EV_FLOAT pair_compute_neighlist (PairStyle* fpair, std::enable_if_t<(NEIGHFLAG&P if (fpair->lmp->kokkos->neigh_thread) { static int vectorsize = 0; + static int atoms_per_team = 0; static int lastcall = -1; #if defined(LMP_KOKKOS_GPU) @@ -952,21 +957,39 @@ EV_FLOAT pair_compute_neighlist (PairStyle* fpair, std::enable_if_t<(NEIGHFLAG&P if (!vectorsize || lastcall < fpair->lmp->neighbor->lastcall) { lastcall = fpair->lmp->update->ntimestep; vectorsize = GetMaxNeighs(list); - vectorsize = MathSpecial::powint(2,int(log2(vectorsize))); // round down to nearest power of 2 + vectorsize = MathSpecial::powint(2,(int(log2(vectorsize) + 0.5))); // round to nearest power of 2 vectorsize = MIN(vectorsize,max_vectorsize); + + int teamsize_max_for,teamsize_max_reduce; + if (fpair->atom->ntypes > MAX_TYPES_STACKPARAMS) { + PairComputeFunctor ff(fpair,list); + GetMaxTeamSize(ff, list->inum, teamsize_max_for, teamsize_max_reduce); + } else { + PairComputeFunctor ff(fpair,list); + GetMaxTeamSize(ff, list->inum, teamsize_max_for, teamsize_max_reduce); + } + + int teamsize_max = teamsize_max_for; + if (fpair->eflag || fpair->vflag) + teamsize_max = teamsize_max_reduce; + atoms_per_team = teamsize_max/vectorsize; } #else vectorsize = 1; + atoms_per_team = 1; #endif + const int inum = list->inum; + const int num_teams = inum / atoms_per_team + (inum % atoms_per_team ? 1 : 0); + if (fpair->atom->ntypes > MAX_TYPES_STACKPARAMS) { PairComputeFunctor ff(fpair,list); - Kokkos::TeamPolicy > policy(list->inum,Kokkos::AUTO(),vectorsize); + Kokkos::TeamPolicy > policy(num_teams,atoms_per_team,vectorsize); if (fpair->eflag || fpair->vflag) Kokkos::parallel_reduce(policy,ff,ev); else Kokkos::parallel_for(policy,ff); } else { PairComputeFunctor ff(fpair,list); - Kokkos::TeamPolicy > policy(list->inum,Kokkos::AUTO(),vectorsize); + Kokkos::TeamPolicy > policy(num_teams,atoms_per_team,vectorsize); if (fpair->eflag || fpair->vflag) Kokkos::parallel_reduce(policy,ff,ev); else Kokkos::parallel_for(policy,ff); } From 86f87e0f7b85b8d157e790249abf31b54abb3bf3 Mon Sep 17 00:00:00 2001 From: Stan Moore Date: Tue, 19 Dec 2023 10:46:41 -0700 Subject: [PATCH 45/70] Update docs --- doc/src/package.rst | 16 ++++++++-------- src/KOKKOS/pair_kokkos.h | 31 ++++++++++++++++--------------- 2 files changed, 24 insertions(+), 23 deletions(-) diff --git a/doc/src/package.rst b/doc/src/package.rst index 63a7f095ad..65392845e9 100644 --- a/doc/src/package.rst +++ b/doc/src/package.rst @@ -474,13 +474,13 @@ If the *neigh/thread* keyword is set to *off*, then the KOKKOS package threads only over atoms. However, for small systems, this may not expose enough parallelism to keep a GPU busy. When this keyword is set to *on*, the KOKKOS package threads over both atoms and neighbors of atoms. When -using *neigh/thread* *on*, a full neighbor list must also be used. Using -*neigh/thread* *on* may be slower for large systems, so this this option -is turned on by default only when there are 16K atoms or less owned by -an MPI rank and when using a full neighbor list. Not all KOKKOS-enabled -potentials support this keyword yet, and only thread over atoms. Many -simple pairwise potentials such as Lennard-Jones do support threading -over both atoms and neighbors. +using *neigh/thread* *on*, the :doc:`newton pair ` setting must +be "off". Using *neigh/thread* *on* may be slower for large systems, so +this this option is turned on by default only when running on one or +more GPUs and there are 16k atoms or less owned by an MPI rank. Not all +KOKKOS-enabled potentials support this keyword yet, and only thread over +atoms. Many simple pairwise potentials such as Lennard-Jones do support +threading over both atoms and neighbors. If the *neigh/transpose* keyword is set to *off*, then the KOKKOS package will use the same memory layout for building the neighbor list on @@ -732,7 +732,7 @@ comm = device, sort = device, neigh/transpose = off, gpu/aware = on. When LAMMPS can safely detect that GPU-aware MPI is not available, the default value of gpu/aware becomes "off". For CPUs or Xeon Phis, the option defaults are neigh = half, neigh/qeq = half, newton = on, binsize = 0.0, comm = no, and sort -= no. The option neigh/thread = on when there are 16K atoms or less on an MPI += no. For GPUs, option neigh/thread = on when there are 16k atoms or less on an MPI rank, otherwise it is "off". These settings are made automatically by the required "-k on" :doc:`command-line switch `. You can change them by using the package kokkos command in your input script or via the :doc:`-pk diff --git a/src/KOKKOS/pair_kokkos.h b/src/KOKKOS/pair_kokkos.h index 55fe01f6d2..eea2cd5316 100644 --- a/src/KOKKOS/pair_kokkos.h +++ b/src/KOKKOS/pair_kokkos.h @@ -935,8 +935,10 @@ template*> list) { EV_FLOAT ev; + const int inum = list->inum; + if (!fpair->lmp->kokkos->neigh_thread_set) - if (list->inum <= 16384) + if (fpair->lmp->kokkos->ngpus && inum <= 16000) if (NEIGHFLAG == FULL || !fpair->newton_pair) fpair->lmp->kokkos->neigh_thread = 1; @@ -947,26 +949,26 @@ EV_FLOAT pair_compute_neighlist (PairStyle* fpair, std::enable_if_t<(NEIGHFLAG&P static int lastcall = -1; #if defined(LMP_KOKKOS_GPU) - - #if defined(KOKKOS_ENABLE_HIP) - int max_vectorsize = 64; - #else - int max_vectorsize = 32; - #endif - if (!vectorsize || lastcall < fpair->lmp->neighbor->lastcall) { lastcall = fpair->lmp->update->ntimestep; vectorsize = GetMaxNeighs(list); vectorsize = MathSpecial::powint(2,(int(log2(vectorsize) + 0.5))); // round to nearest power of 2 + + #if defined(KOKKOS_ENABLE_HIP) + int max_vectorsize = 64; + #else + int max_vectorsize = 32; + #endif + vectorsize = MIN(vectorsize,max_vectorsize); int teamsize_max_for,teamsize_max_reduce; if (fpair->atom->ntypes > MAX_TYPES_STACKPARAMS) { PairComputeFunctor ff(fpair,list); - GetMaxTeamSize(ff, list->inum, teamsize_max_for, teamsize_max_reduce); + GetMaxTeamSize(ff, inum, teamsize_max_for, teamsize_max_reduce); } else { PairComputeFunctor ff(fpair,list); - GetMaxTeamSize(ff, list->inum, teamsize_max_for, teamsize_max_reduce); + GetMaxTeamSize(ff, inum, teamsize_max_for, teamsize_max_reduce); } int teamsize_max = teamsize_max_for; @@ -979,7 +981,6 @@ EV_FLOAT pair_compute_neighlist (PairStyle* fpair, std::enable_if_t<(NEIGHFLAG&P atoms_per_team = 1; #endif - const int inum = list->inum; const int num_teams = inum / atoms_per_team + (inum % atoms_per_team ? 1 : 0); if (fpair->atom->ntypes > MAX_TYPES_STACKPARAMS) { @@ -996,13 +997,13 @@ EV_FLOAT pair_compute_neighlist (PairStyle* fpair, std::enable_if_t<(NEIGHFLAG&P } else { if (fpair->atom->ntypes > MAX_TYPES_STACKPARAMS) { PairComputeFunctor ff(fpair,list); - if (fpair->eflag || fpair->vflag) Kokkos::parallel_reduce(list->inum,ff,ev); - else Kokkos::parallel_for(list->inum,ff); + if (fpair->eflag || fpair->vflag) Kokkos::parallel_reduce(inum,ff,ev); + else Kokkos::parallel_for(inum,ff); ff.contribute(); } else { PairComputeFunctor ff(fpair,list); - if (fpair->eflag || fpair->vflag) Kokkos::parallel_reduce(list->inum,ff,ev); - else Kokkos::parallel_for(list->inum,ff); + if (fpair->eflag || fpair->vflag) Kokkos::parallel_reduce(inum,ff,ev); + else Kokkos::parallel_for(inum,ff); ff.contribute(); } } From aa221e2f2bbaa5770eea4db4ae5ba38fcaffc990 Mon Sep 17 00:00:00 2001 From: oywg11 Date: Thu, 21 Dec 2023 10:28:53 +0800 Subject: [PATCH 46/70] add new potential file for aip/water/2dm --- .../aip_water_2dm/CBNOH.aip.water.2dm | 1 + .../aip_water_2dm/COH.aip.water.2dm | 1 - potentials/CBNOH.aip.water.2dm | 49 +++++++++++++++++++ potentials/COH.aip.water.2dm | 28 ----------- 4 files changed, 50 insertions(+), 29 deletions(-) create mode 120000 examples/PACKAGES/interlayer/aip_water_2dm/CBNOH.aip.water.2dm delete mode 120000 examples/PACKAGES/interlayer/aip_water_2dm/COH.aip.water.2dm create mode 100755 potentials/CBNOH.aip.water.2dm delete mode 100644 potentials/COH.aip.water.2dm diff --git a/examples/PACKAGES/interlayer/aip_water_2dm/CBNOH.aip.water.2dm b/examples/PACKAGES/interlayer/aip_water_2dm/CBNOH.aip.water.2dm new file mode 120000 index 0000000000..60c9c3a8f4 --- /dev/null +++ b/examples/PACKAGES/interlayer/aip_water_2dm/CBNOH.aip.water.2dm @@ -0,0 +1 @@ +../../../../potentials/CBNOH.aip.water.2dm \ No newline at end of file diff --git a/examples/PACKAGES/interlayer/aip_water_2dm/COH.aip.water.2dm b/examples/PACKAGES/interlayer/aip_water_2dm/COH.aip.water.2dm deleted file mode 120000 index fe5cccfcd2..0000000000 --- a/examples/PACKAGES/interlayer/aip_water_2dm/COH.aip.water.2dm +++ /dev/null @@ -1 +0,0 @@ -../../../../potentials/COH.aip.water.2dm \ No newline at end of file diff --git a/potentials/CBNOH.aip.water.2dm b/potentials/CBNOH.aip.water.2dm new file mode 100755 index 0000000000..5efcc99fcc --- /dev/null +++ b/potentials/CBNOH.aip.water.2dm @@ -0,0 +1,49 @@ +# DATE: 2023-12-20 UNITS: metal CONTRIBUTOR: Wengen Ouyang w.g.ouyang@gmail.com +# CITATION: Z. Feng, ..., and W. Ouyang, J. Phys. Chem. C 127(18), 8704 (2023). +# CITATION: Z. Feng, ..., and W. Ouyang, Langmuir 39(50), 18198-18207 (2023). +# Anisotropic Potential (AIP) for water/graphene and water/hBN heterojunctions +# The parameters below are fitted against the PBE + MBD-NL (graphene/water) and SCAN (hBN/water) DFT reference data. +# +# -------------------Repulsion Potential ------------------++++++++++++++ Vdw Potential ++++++++++++++++************ +# beta(A) alpha delta(A) epsilon(meV) C(meV) d sR reff(A) C6(meV*A^6) S rcut +# +# For graphene and hydrocarbons +C C 3.205843 7.511126 1.235334 1.528338E-5 37.530428 15.499947 0.7954443 3.681440 25.714535E3 1.0 2.0 +H H 3.974540 6.53799 1.080633 0.6700556 0.8333833 15.022371 0.7490632 2.767223 1.6159581E3 1.0 1.2 +C H 2.642950 12.91410 1.020257 0.9750012 25.340996 15.222927 0.8115998 3.887324 5.6874617E3 1.0 1.5 +H C 2.642950 12.91410 1.020257 0.9750012 25.340996 15.222927 0.8115998 3.887324 5.6874617E3 1.0 1.5 + +# For hBN +B B 3.143737 9.825139 1.936405 2.7848400 14.495957 15.199263 0.7834022 3.682950 49.498013E3 1.0 2.0 +N N 3.443196 7.084490 1.747349 2.9139991 46.508553 15.020370 0.8008370 3.551843 14.810151E3 1.0 2.0 +B N 3.295257 7.224311 2.872667 1.3715032 0.4347152 14.594578 0.8044028 3.765728 24.669996E3 1.0 2.0 +B H 2.718657 9.214551 3.273063 14.015714 14.760509 15.084752 0.7768383 3.640866 7.9642467E3 1.0 1.5 +N B 3.295257 7.224311 2.872667 1.3715032 0.4347152 14.594578 0.8044028 3.765728 24.669996E3 1.0 2.0 +H B 2.718657 9.214551 3.273063 14.015714 14.760509 15.084752 0.7768383 3.640866 7.9642467E3 1.0 1.5 + +# For water-graphene +C Ow 5.453696 6.181724 1.250255 3.349092 0.687806 9.057065 1.232495 2.775772 100226.555031 1.0 2.0 +C Hw 2.553809 9.686644 1.964892 41.776171 -16.300128 9.015685 0.744155 2.415456 7409.128564 1.0 2.0 +Ow C 5.453696 6.181724 1.250255 3.349092 0.687806 9.057065 1.232495 2.775772 100226.555031 1.0 1.2 +Hw C 2.553809 9.686644 1.964892 41.776171 -16.300128 9.015685 0.744155 2.415456 7409.128564 1.0 1.2 + +# For water-hBN +N Ow 3.530598 16.377816 1.285374 1.717537 1.339337 24.797794 0.771411 3.928357 33589.850651 1.0 2.0 +N Hw 4.029390 5.360546 0.950352 15.945549 -1.486701 10.797276 1.352684 2.293775 41247.181447 1.0 2.0 +B Ow 3.907514 7.842519 2.380078 32.122737 1.190485 17.482482 0.788174 2.368217 139539.370785 1.0 2.0 +B Hw 3.804966 2.356248 1.114761 9.193309 -5.922514 9.000572 1.334703 1.746122 43796.489158 1.0 2.0 +Ow N 3.530598 16.377816 1.285374 1.717537 1.339337 24.797794 0.771411 3.928357 33589.850651 1.0 1.2 +Hw N 4.029390 5.360546 0.950352 15.945549 -1.486701 10.797276 1.352684 2.293775 41247.181447 1.0 1.2 +Ow B 3.907514 7.842519 2.380078 32.122737 1.190485 17.482482 0.788174 2.368217 139539.370785 1.0 1.2 +Hw B 3.804966 2.356248 1.114761 9.193309 -5.922514 9.000572 1.334703 1.746122 43796.489158 1.0 1.2 + +# # The AIPs for other elements are tunred off +H Ow 5.453696 6.181724 1.250255 0.000000 0.000000 9.057065 1.232495 2.775772 0.000000 1.0 1.2 +H Hw 5.453696 6.181724 1.250255 0.000000 0.000000 9.057065 1.232495 2.775772 0.000000 1.0 1.2 +Ow H 5.453696 6.181724 1.250255 0.000000 0.000000 9.057065 1.232495 2.775772 0.000000 1.0 1.2 +Hw H 5.453696 6.181724 1.250255 0.000000 0.000000 9.057065 1.232495 2.775772 0.000000 1.0 1.2 + +Ow Ow 5.453696 6.181724 1.250255 0.000000 0.000000 9.057065 1.232495 2.775772 0.000000 1.0 1.2 +Hw Hw 5.453696 6.181724 1.250255 0.000000 0.000000 9.057065 1.232495 2.775772 0.000000 1.0 1.2 +Ow Hw 5.453696 6.181724 1.250255 0.000000 0.000000 9.057065 1.232495 2.775772 0.000000 1.0 1.2 +Hw Ow 5.453696 6.181724 1.250255 0.000000 0.000000 9.057065 1.232495 2.775772 0.000000 1.0 1.2 diff --git a/potentials/COH.aip.water.2dm b/potentials/COH.aip.water.2dm deleted file mode 100644 index 5325399abe..0000000000 --- a/potentials/COH.aip.water.2dm +++ /dev/null @@ -1,28 +0,0 @@ -# DATE: 2022-12-02 UNITS: metal CONTRIBUTOR: Wengen Ouyang w.g.ouyang@gmail.com CITATION: Z. Feng, ..., and W. Ouyang, J. Phys. Chem. C 127, 8704 (2023). -# Anisotropic Interfacial Potential (AIP) parameters for water/graphene heterojunctions -# The parameters below are fitted against the PBE + MBD-NL DFT reference data from 2.5 A to 15 A. -# -# ----------------- Repulsion Potential ------------------++++++++++++++ Vdw Potential ++++++++++++++++************ -# beta(A) alpha delta(A) epsilon(meV) C(meV) d sR reff(A) C6(meV*A^6) S rcut -# For graphene and hydrocarbons -C C 3.205843 7.511126 1.235334 1.528338E-5 37.530428 15.499947 0.7954443 3.681440 25.714535E3 1.0 2.0 -H H 3.974540 6.53799 1.080633 0.6700556 0.8333833 15.022371 0.7490632 2.767223 1.6159581E3 1.0 1.2 -C H 2.642950 12.91410 1.020257 0.9750012 25.340996 15.222927 0.8115998 3.887324 5.6874617E3 1.0 1.5 -H C 2.642950 12.91410 1.020257 0.9750012 25.340996 15.222927 0.8115998 3.887324 5.6874617E3 1.0 1.5 - -# For water-graphene -C Ow 5.45369612 6.18172364 1.25025450 3.34909245 0.68780636 9.05706482 1.23249498 2.77577173 100226.55503127 1.0 2.0 -C Hw 2.55380862 9.68664390 1.96489198 41.77617053 -16.30012807 9.01568534 0.74415463 2.41545571 7409.12856378 1.0 2.0 -Ow C 5.45369612 6.18172364 1.25025450 3.34909245 0.68780636 9.05706482 1.23249498 2.77577173 100226.55503127 1.0 1.2 -Hw C 2.55380862 9.68664390 1.96489198 41.77617053 -16.30012807 9.01568534 0.74415463 2.41545571 7409.12856378 1.0 1.2 - -# # The ILPs for other systems are set to zero -H Ow 5.45369612 6.18172364 1.25025450 0.00000000 0.00000000 9.05706482 1.23249498 2.77577173 0.00000000 1.0 1.2 -H Hw 5.45369612 6.18172364 1.25025450 0.00000000 0.00000000 9.05706482 1.23249498 2.77577173 0.00000000 1.0 1.2 -Ow H 5.45369612 6.18172364 1.25025450 0.00000000 0.00000000 9.05706482 1.23249498 2.77577173 0.00000000 1.0 1.2 -Hw H 5.45369612 6.18172364 1.25025450 0.00000000 0.00000000 9.05706482 1.23249498 2.77577173 0.00000000 1.0 1.2 - -Ow Ow 5.45369612 6.18172364 1.25025450 0.00000000 0.00000000 9.05706482 1.23249498 2.77577173 0.00000000 1.0 1.2 -Hw Hw 5.45369612 6.18172364 1.25025450 0.00000000 0.00000000 9.05706482 1.23249498 2.77577173 0.00000000 1.0 1.2 -Ow Hw 5.45369612 6.18172364 1.25025450 0.00000000 0.00000000 9.05706482 1.23249498 2.77577173 0.00000000 1.0 1.2 -Hw Ow 5.45369612 6.18172364 1.25025450 0.00000000 0.00000000 9.05706482 1.23249498 2.77577173 0.00000000 1.0 1.2 From b58203fc52277d181cd4884bd54c952ced3a90ca Mon Sep 17 00:00:00 2001 From: oywg11 Date: Thu, 21 Dec 2023 10:44:03 +0800 Subject: [PATCH 47/70] update the doc file --- doc/src/pair_aip_water_2dm.rst | 37 ++++++++++++++++++++++++---------- 1 file changed, 26 insertions(+), 11 deletions(-) diff --git a/doc/src/pair_aip_water_2dm.rst b/doc/src/pair_aip_water_2dm.rst index 5cee40edda..f480819ae4 100644 --- a/doc/src/pair_aip_water_2dm.rst +++ b/doc/src/pair_aip_water_2dm.rst @@ -22,13 +22,24 @@ Examples .. code-block:: LAMMPS pair_style hybrid/overlay aip/water/2dm 16.0 1 - pair_coeff * * aip/water/2dm COH.aip.water.2dm C Ow Hw + pair_coeff * * aip/water/2dm CBNOH.aip.water.2dm C Ow Hw pair_style hybrid/overlay aip/water/2dm 16.0 lj/cut/tip4p/long 2 3 1 1 0.1546 10 8.5 - pair_coeff 2 2 lj/cut/tip4p/long 8.0313e-3 3.1589 # O-O - pair_coeff 2 3 lj/cut/tip4p/long 0.0 0.0 # O-H - pair_coeff 3 3 lj/cut/tip4p/long 0.0 0.0 # H-H - pair_coeff * * aip/water/2dm COH.aip.water.2dm C Ow Hw + pair_coeff 2 2 lj/cut/tip4p/long 8.0313e-3 3.1589 # O-O + pair_coeff 2 3 lj/cut/tip4p/long 0.0 0.0 # O-H + pair_coeff 3 3 lj/cut/tip4p/long 0.0 0.0 # H-H + pair_coeff * * aip/water/2dm CBNOH.aip.water.2dm C Ow Hw + + pair_style hybrid/overlay aip/water/2dm 16.0 lj/cut/tip4p/long 3 4 1 1 0.1546 10 8.5 coul/shield 16.0 1 + pair_coeff 1*2 1*2 none + pair_coeff 3 3 lj/cut/tip4p/long 8.0313e-3 3.1589 # O-O + pair_coeff 3 4 lj/cut/tip4p/long 0.0 0.0 # O-H + pair_coeff 4 4 lj/cut/tip4p/long 0.0 0.0 # H-H + pair_coeff * * aip/water/2dm CBNOH.aip.water.2dm i B N Ow Hw + pair_coeff 1 3 coul/shield 1.333 + pair_coeff 1 4 coul/shield 1.333 + pair_coeff 2 3 coul/shield 1.333 + pair_coeff 2 4 coul/shield 1.333 Description """"""""""" @@ -37,7 +48,7 @@ Description The *aip/water/2dm* style computes the anisotropic interfacial potential (AIP) potential for interfaces of water with two-dimensional (2D) -materials as described in :ref:`(Feng) `. +materials as described in :ref:`(Feng1) ` and :ref:`(Feng2) `. .. math:: @@ -67,7 +78,7 @@ larger than :math:`r_c` :doc:`pair_style ilp_graphene_hbn oxygen-hydrogen bonds and the normal vector of the central oxygen atom is defined as their average. -The provided parameter file, ``COH.aip.water.2dm``, is intended for use +The provided parameter file, ``CBNOH.aip.water.2dm``, is intended for use with *metal* :doc:`units `, with energies in meV. Two additional parameters, *S*, and *rcut* are included in the parameter file. *S* is designed to facilitate scaling of energies; *rcut* is the cutoff for an @@ -77,7 +88,7 @@ the calculation of the normals for all atom pairs. .. note:: The parameters presented in the provided parameter file, - ``COH.aip.water.2dm``, are fitted with the taper function enabled by + ``CBNOH.aip.water.2dm``, are fitted with the taper function enabled by setting the cutoff equal to 16.0 Angstrom. Using a different cutoff or taper function setting should be carefully checked as they can lead to significant errors. These parameters provide a good @@ -134,7 +145,7 @@ if LAMMPS was built with that package. See the :doc:`Build package This pair style requires the newton setting to be *on* for pair interactions. -The ``COH.aip.water.2dm`` potential file provided with LAMMPS is +The ``CBNOH.aip.water.2dm`` potential file provided with LAMMPS is parameterized for *metal* units. You can use this pair style with any LAMMPS units, but you would need to create your own potential file with parameters in the appropriate units, if your simulation does not use @@ -162,6 +173,10 @@ tap_flag = 1 ---------- -.. _Feng: +.. _Feng1: -**(Feng)** Z. Feng and W. Ouyang et al., J. Phys. Chem. C. 127, 8704-8713 (2023). +**(Feng1)** Z. Feng, ..., and W. Ouyang, J. Phys. Chem. C. 127(18), 8704-8713 (2023). + +.. _Feng2: + +**(Feng2)** Z. Feng, ..., and W. Ouyang, Langmuir 39(50), 18198-18207 (2023). From b857cd9e39d8363f52a535220381ab8c662279d9 Mon Sep 17 00:00:00 2001 From: oywg11 Date: Thu, 21 Dec 2023 11:31:26 +0800 Subject: [PATCH 48/70] update the doc file --- doc/src/pair_aip_water_2dm.rst | 4 ++-- 1 file changed, 2 insertions(+), 2 deletions(-) diff --git a/doc/src/pair_aip_water_2dm.rst b/doc/src/pair_aip_water_2dm.rst index f480819ae4..f6c56eff6e 100644 --- a/doc/src/pair_aip_water_2dm.rst +++ b/doc/src/pair_aip_water_2dm.rst @@ -35,7 +35,7 @@ Examples pair_coeff 3 3 lj/cut/tip4p/long 8.0313e-3 3.1589 # O-O pair_coeff 3 4 lj/cut/tip4p/long 0.0 0.0 # O-H pair_coeff 4 4 lj/cut/tip4p/long 0.0 0.0 # H-H - pair_coeff * * aip/water/2dm CBNOH.aip.water.2dm i B N Ow Hw + pair_coeff * * aip/water/2dm CBNOH.aip.water.2dm B N Ow Hw pair_coeff 1 3 coul/shield 1.333 pair_coeff 1 4 coul/shield 1.333 pair_coeff 2 3 coul/shield 1.333 @@ -73,7 +73,7 @@ larger than :math:`r_c` :doc:`pair_style ilp_graphene_hbn .. note:: This pair style uses the atomic normal vector definition from - :ref:`(Feng) `), where the atomic normal vectors of the + :ref:`(Feng1) `), where the atomic normal vectors of the hydrogen atoms are assumed to lie along the corresponding oxygen-hydrogen bonds and the normal vector of the central oxygen atom is defined as their average. From dedbd8f6db58bc6582391477059c2b5e3eccc1ca Mon Sep 17 00:00:00 2001 From: Axel Kohlmeyer Date: Tue, 19 Dec 2023 23:37:07 -0500 Subject: [PATCH 49/70] improvements from clang-tidy --- examples/COUPLE/simple/simple.cpp | 18 +++++++++--------- src/DRUDE/fix_tgnh_drude.cpp | 1 - src/ML-PACE/compute_pace.cpp | 12 ++---------- src/ML-SNAP/compute_sna_atom.cpp | 6 ++---- src/OPENMP/npair_bin_ghost_omp.cpp | 2 +- src/REAXFF/compute_reaxff_atom.cpp | 5 ++--- src/RIGID/fix_rigid_nh_small.cpp | 1 - src/library.cpp | 2 +- src/nstencil_bin.cpp | 4 ++-- src/nstencil_multi.cpp | 4 ++-- src/nstencil_multi_old.cpp | 4 ++-- tools/lammps-gui/main.cpp | 2 +- tools/lammps-gui/preferences.cpp | 2 +- tools/lammps-gui/stdcapture.cpp | 6 +++--- unittest/fortran/wrap_configuration.cpp | 2 +- unittest/utils/test_lepton.cpp | 8 ++++---- 16 files changed, 33 insertions(+), 46 deletions(-) diff --git a/examples/COUPLE/simple/simple.cpp b/examples/COUPLE/simple/simple.cpp index c8727cc81f..f6365ac3de 100644 --- a/examples/COUPLE/simple/simple.cpp +++ b/examples/COUPLE/simple/simple.cpp @@ -67,7 +67,7 @@ int main(int narg, char **arg) FILE *fp; if (me == 0) { fp = fopen(arg[2],"r"); - if (fp == NULL) { + if (fp == nullptr) { printf("ERROR: Could not open LAMMPS input script\n"); MPI_Abort(MPI_COMM_WORLD,1); } @@ -78,14 +78,14 @@ int main(int narg, char **arg) // (could just send it to proc 0 of comm_lammps and let it Bcast) // all LAMMPS procs call input->one() on the line - LAMMPS *lmp = NULL; - if (lammps == 1) lmp = new LAMMPS(0,NULL,comm_lammps); + LAMMPS *lmp = nullptr; + if (lammps == 1) lmp = new LAMMPS(0,nullptr,comm_lammps); int n; char line[1024]; - while (1) { + while (true) { if (me == 0) { - if (fgets(line,1024,fp) == NULL) n = 0; + if (fgets(line,1024,fp) == nullptr) n = 0; else n = strlen(line) + 1; if (n == 0) fclose(fp); } @@ -101,8 +101,8 @@ int main(int narg, char **arg) // put coords back into LAMMPS // run a single step with changed coords - double *x = NULL; - double *v = NULL; + double *x = nullptr; + double *v = nullptr; if (lammps == 1) { lmp->input->one("run 10"); @@ -147,7 +147,7 @@ int main(int narg, char **arg) // create_atoms() to create new ones with old coords, vels // initial thermo should be same as step 20 - int *type = NULL; + int *type = nullptr; if (lammps == 1) { int natoms = static_cast (lmp->atom->natoms); @@ -155,7 +155,7 @@ int main(int narg, char **arg) for (int i = 0; i < natoms; i++) type[i] = 1; lmp->input->one("delete_atoms group all"); - lammps_create_atoms(lmp,natoms,NULL,type,x,v,NULL,0); + lammps_create_atoms(lmp,natoms,nullptr,type,x,v,nullptr,0); lmp->input->one("run 10"); } diff --git a/src/DRUDE/fix_tgnh_drude.cpp b/src/DRUDE/fix_tgnh_drude.cpp index 987408fe63..b23acd349b 100644 --- a/src/DRUDE/fix_tgnh_drude.cpp +++ b/src/DRUDE/fix_tgnh_drude.cpp @@ -1076,7 +1076,6 @@ void FixTGNHDrude::couple() void FixTGNHDrude::remap() { - int i; double oldlo,oldhi; double expfac; diff --git a/src/ML-PACE/compute_pace.cpp b/src/ML-PACE/compute_pace.cpp index 12693a58d9..b96432cfe3 100644 --- a/src/ML-PACE/compute_pace.cpp +++ b/src/ML-PACE/compute_pace.cpp @@ -73,10 +73,7 @@ ComputePACE::ComputePACE(LAMMPS *lmp, int narg, char **arg) : auto potential_file_name = utils::get_potential_file_path(arg[3]); delete acecimpl->basis_set; acecimpl->basis_set = new ACECTildeBasisSet(potential_file_name); - double cut = acecimpl->basis_set->cutoffmax; cutmax = acecimpl->basis_set->cutoffmax; - double cuti; - double radelemall = 0.5; //# of rank 1, rank > 1 functions @@ -178,7 +175,6 @@ void ComputePACE::init_list(int /*id*/, NeighList *ptr) void ComputePACE::compute_array() { int ntotal = atom->nlocal + atom->nghost; - double **f = atom->f; invoked_array = update->ntimestep; // grow pace_peratom array if necessary @@ -208,9 +204,6 @@ void ComputePACE::compute_array() // invoke full neighbor list (will copy or build if necessary) neighbor->build_one(list); - SPECIES_TYPE *mus; - NS_TYPE *ns; - LS_TYPE *ls; const int inum = list->inum; const int* const ilist = list->ilist; @@ -234,7 +227,6 @@ void ComputePACE::compute_array() // compute pace derivatives for each atom in group // use full neighbor list to count atoms less than cutoff - double** const x = atom->x; const int* const mask = atom->mask; const int ntypes = atom->ntypes; @@ -251,8 +243,8 @@ void ComputePACE::compute_array() delete acecimpl->ace; acecimpl->ace = new ACECTildeEvaluator(*acecimpl->basis_set); - acecimpl->ace->compute_projections = 1; - acecimpl->ace->compute_b_grad = 1; + acecimpl->ace->compute_projections = true; + acecimpl->ace->compute_b_grad = true; int n_r1, n_rp = 0; n_r1 = acecimpl->basis_set->total_basis_size_rank1[0]; n_rp = acecimpl->basis_set->total_basis_size[0]; diff --git a/src/ML-SNAP/compute_sna_atom.cpp b/src/ML-SNAP/compute_sna_atom.cpp index 3fe3cca92d..da49b15117 100644 --- a/src/ML-SNAP/compute_sna_atom.cpp +++ b/src/ML-SNAP/compute_sna_atom.cpp @@ -299,7 +299,7 @@ void ComputeSNAAtom::compute_peratom() // ############################################################################## // // ##### Start of section for computing bispectrum on nnn nearest neighbors ##### // // ############################################################################## // - if (nearest_neighbors_mode == true) { + if (nearest_neighbors_mode) { // ##### 1) : consider full neighbor list in rlist memory->create(distsq, jnum, "snann/atom:distsq"); memory->create(rlist, jnum, 3, "snann/atom:rlist"); @@ -308,7 +308,6 @@ void ComputeSNAAtom::compute_peratom() for (int jj = 0; jj < jnum; jj++) { int j = jlist[jj]; j &= NEIGHMASK; - int jtype = type[j]; const double delx = xtmp - x[j][0]; const double dely = ytmp - x[j][1]; @@ -614,10 +613,9 @@ double * ComputeSNAAtom::tanh_weights(double * rsq, double rcut, double delta, i return w; } -double ComputeSNAAtom::sum_weights(double * rsq, double * w, int ncounts) +double ComputeSNAAtom::sum_weights(double * /*rsq*/, double * w, int ncounts) { double S=0.; - double rloc=0.; for (int i=0; i::build(NeighList *list) #endif NPAIR_OMP_SETUP(nall); - int i, j, k, n, itype, jtype, ibin, bin_start, which, imol, iatom; + int i, j, k, n, itype, jtype, ibin, which, imol, iatom; tagint tagprev; double xtmp, ytmp, ztmp, delx, dely, delz, rsq; int xbin, ybin, zbin, xbin2, ybin2, zbin2; diff --git a/src/REAXFF/compute_reaxff_atom.cpp b/src/REAXFF/compute_reaxff_atom.cpp index 1b54f3b82a..cc9109915c 100644 --- a/src/REAXFF/compute_reaxff_atom.cpp +++ b/src/REAXFF/compute_reaxff_atom.cpp @@ -34,11 +34,10 @@ using namespace ReaxFF; /* ---------------------------------------------------------------------- */ ComputeReaxFFAtom::ComputeReaxFFAtom(LAMMPS *lmp, int narg, char **arg) : - Compute(lmp, narg, arg), - abo(nullptr), neighid(nullptr), bondcount(nullptr), reaxff(nullptr) + Compute(lmp, narg, arg), neighid(nullptr), abo(nullptr), bondcount(nullptr), reaxff(nullptr) { if (atom->tag_consecutive() == 0) - error->all(FLERR,"Atom IDs must be consecutive for compute reaxff/atom"); + error->all(FLERR, "Atom IDs must be consecutive for compute reaxff/atom"); peratom_flag = 1; diff --git a/src/RIGID/fix_rigid_nh_small.cpp b/src/RIGID/fix_rigid_nh_small.cpp index 952dc29032..3ee11e28d2 100644 --- a/src/RIGID/fix_rigid_nh_small.cpp +++ b/src/RIGID/fix_rigid_nh_small.cpp @@ -219,7 +219,6 @@ void FixRigidNHSmall::init() } } - int icompute; if (tcomputeflag) { temperature = modify->get_compute_by_id(id_temp); if (!temperature) diff --git a/src/library.cpp b/src/library.cpp index 1acdfc4787..a629df7b8c 100644 --- a/src/library.cpp +++ b/src/library.cpp @@ -709,7 +709,7 @@ void lammps_commands_string(void *handle, const char *str) break; } - lmp->input->one(cmd.c_str()); + lmp->input->one(cmd); } } } diff --git a/src/nstencil_bin.cpp b/src/nstencil_bin.cpp index 2b7c15cff6..ccefa16978 100644 --- a/src/nstencil_bin.cpp +++ b/src/nstencil_bin.cpp @@ -55,9 +55,9 @@ void NStencilBin::create() // Now only include "upper right" bins for half and ortho stencils if (HALF && (!DIM_3D) && (!TRI)) - if (! (j > 0 || (j == 0 && i > 0))) continue; + if (j <= 0 && (j != 0 || i <= 0)) continue; if (HALF && DIM_3D && (!TRI)) - if (! (k > 0 || j > 0 || (j == 0 && i > 0))) continue; + if (k <= 0 && j <= 0 && (j != 0 || i <= 0)) continue; if (bin_distance(i, j, k) < cutneighmaxsq) stencil[nstencil++] = k * mbiny * mbinx + j * mbinx + i; diff --git a/src/nstencil_multi.cpp b/src/nstencil_multi.cpp index a73215a058..693c415876 100644 --- a/src/nstencil_multi.cpp +++ b/src/nstencil_multi.cpp @@ -115,9 +115,9 @@ void NStencilMulti::create() if (HALF && (!TRI)) { if (half_flag) { if (DIM_3D) { - if (! (k > 0 || j > 0 || (j == 0 && i > 0))) continue; + if (k <= 0 && j <= 0 && (j != 0 || i <= 0)) continue; } else { - if (! (j > 0 || (j == 0 && i > 0))) continue; + if (j <= 0 && (j != 0 || i <= 0)) continue; } } } diff --git a/src/nstencil_multi_old.cpp b/src/nstencil_multi_old.cpp index 6d34d8881f..8648e6f73c 100644 --- a/src/nstencil_multi_old.cpp +++ b/src/nstencil_multi_old.cpp @@ -65,9 +65,9 @@ void NStencilMultiOld::create() // Now only include "upper right" bins for half and ortho stencils if (HALF && (!DIM_3D) && (!TRI)) - if (! (j > 0 || (j == 0 && i > 0))) continue; + if (j <= 0 && (j != 0 || i <= 0)) continue; if (HALF && DIM_3D && (!TRI)) - if (! (k > 0 || j > 0 || (j == 0 && i > 0))) continue; + if (k <= 0 && j <= 0 && (j != 0 || i <= 0)) continue; rsq = bin_distance(i, j, k); if (rsq < typesq) { diff --git a/tools/lammps-gui/main.cpp b/tools/lammps-gui/main.cpp index cf09fbb892..d70e9d3e46 100644 --- a/tools/lammps-gui/main.cpp +++ b/tools/lammps-gui/main.cpp @@ -36,7 +36,7 @@ int main(int argc, char *argv[]) LammpsGui w(nullptr, infile); w.show(); - return a.exec(); + return QApplication::exec(); } // Local Variables: diff --git a/tools/lammps-gui/preferences.cpp b/tools/lammps-gui/preferences.cpp index fd01bb5046..27cc106008 100644 --- a/tools/lammps-gui/preferences.cpp +++ b/tools/lammps-gui/preferences.cpp @@ -177,7 +177,7 @@ void Preferences::accept() msg.exec(); const char *path = mystrdup(QCoreApplication::applicationFilePath()); const char *arg0 = mystrdup(QCoreApplication::arguments().at(0)); - execl(path, arg0, (char *)NULL); + execl(path, arg0, (char *)nullptr); } // reformatting settings diff --git a/tools/lammps-gui/stdcapture.cpp b/tools/lammps-gui/stdcapture.cpp index b09aebf053..8be543e70e 100644 --- a/tools/lammps-gui/stdcapture.cpp +++ b/tools/lammps-gui/stdcapture.cpp @@ -38,7 +38,7 @@ StdCapture::StdCapture() : m_oldStdOut(0), m_capturing(false) { // make stdout unbuffered so that we don't need to flush the stream - setvbuf(stdout, NULL, _IONBF, 0); + setvbuf(stdout, nullptr, _IONBF, 0); m_pipe[READ] = 0; m_pipe[WRITE] = 0; @@ -106,7 +106,7 @@ bool StdCapture::EndCapture() std::string StdCapture::GetChunk() { - if (!m_capturing) return std::string(); + if (!m_capturing) return {}; int bytesRead = 0; buf[0] = '\0'; @@ -120,7 +120,7 @@ std::string StdCapture::GetChunk() if (bytesRead > 0) { buf[bytesRead] = '\0'; } - return std::string(buf); + return {buf}; } std::string StdCapture::GetCapture() diff --git a/unittest/fortran/wrap_configuration.cpp b/unittest/fortran/wrap_configuration.cpp index 5fb744086e..08974d8a08 100644 --- a/unittest/fortran/wrap_configuration.cpp +++ b/unittest/fortran/wrap_configuration.cpp @@ -234,7 +234,7 @@ TEST_F(LAMMPS_configuration, style_count) { Info info(lmp); for (const auto &c : style_category) - EXPECT_EQ(f_lammps_style_count(c.c_str()), info.get_available_styles(c.c_str()).size()); + EXPECT_EQ(f_lammps_style_count(c.c_str()), info.get_available_styles(c).size()); }; TEST_F(LAMMPS_configuration, style_name) diff --git a/unittest/utils/test_lepton.cpp b/unittest/utils/test_lepton.cpp index 7b2c86f05f..a9fa6e3543 100644 --- a/unittest/utils/test_lepton.cpp +++ b/unittest/utils/test_lepton.cpp @@ -129,9 +129,9 @@ TEST(LeptonCustomFunction, zbl) */ class ExampleFunction : public Lepton::CustomFunction { - int getNumArguments() const { return 2; } - double evaluate(const double *arguments) const { return 2.0 * arguments[0] * arguments[1]; } - double evaluateDerivative(const double *arguments, const int *derivOrder) const + int getNumArguments() const override { return 2; } + double evaluate(const double *arguments) const override { return 2.0 * arguments[0] * arguments[1]; } + double evaluateDerivative(const double *arguments, const int *derivOrder) const override { if (derivOrder[0] == 1) { if (derivOrder[1] == 0) @@ -142,7 +142,7 @@ class ExampleFunction : public Lepton::CustomFunction { if (derivOrder[1] == 1 && derivOrder[0] == 0) return 2.0 * arguments[0]; return 0.0; } - Lepton::CustomFunction *clone() const { return new ExampleFunction(); } + Lepton::CustomFunction *clone() const override { return new ExampleFunction(); } }; /** From 3b1559470768a7edec5d2bd01129a229cbc2996d Mon Sep 17 00:00:00 2001 From: Axel Kohlmeyer Date: Thu, 21 Dec 2023 15:58:29 -0500 Subject: [PATCH 50/70] update citation comment --- src/REAXFF/fix_reaxff.cpp | 2 +- src/REAXFF/reaxff_allocate.cpp | 2 +- src/REAXFF/reaxff_control.cpp | 2 +- src/REAXFF/reaxff_ffield.cpp | 2 +- src/REAXFF/reaxff_forces.cpp | 2 +- src/REAXFF/reaxff_hydrogen_bonds.cpp | 2 +- src/REAXFF/reaxff_list.cpp | 2 +- src/REAXFF/reaxff_lookup.cpp | 2 +- src/REAXFF/reaxff_multi_body.cpp | 2 +- src/REAXFF/reaxff_nonbonded.cpp | 2 +- src/REAXFF/reaxff_reset_tools.cpp | 2 +- src/REAXFF/reaxff_tool_box.cpp | 2 +- src/REAXFF/reaxff_torsion_angles.cpp | 2 +- src/REAXFF/reaxff_valence_angles.cpp | 2 +- 14 files changed, 14 insertions(+), 14 deletions(-) diff --git a/src/REAXFF/fix_reaxff.cpp b/src/REAXFF/fix_reaxff.cpp index 06941cd8a0..bec16b5d04 100644 --- a/src/REAXFF/fix_reaxff.cpp +++ b/src/REAXFF/fix_reaxff.cpp @@ -19,7 +19,7 @@ Please cite the related publication: H. M. Aktulga, J. C. Fogarty, S. A. Pandit, A. Y. Grama, "Parallel Reactive Molecular Dynamics: Numerical Methods and - Algorithmic Techniques", Parallel Computing, in press. + Algorithmic Techniques", Parallel Computing, 38 (4-5), 245-259. ------------------------------------------------------------------------- */ #include "fix_reaxff.h" diff --git a/src/REAXFF/reaxff_allocate.cpp b/src/REAXFF/reaxff_allocate.cpp index ce56668a01..06ebc20f30 100644 --- a/src/REAXFF/reaxff_allocate.cpp +++ b/src/REAXFF/reaxff_allocate.cpp @@ -11,7 +11,7 @@ Please cite the related publication: H. M. Aktulga, J. C. Fogarty, S. A. Pandit, A. Y. Grama, "Parallel Reactive Molecular Dynamics: Numerical Methods and - Algorithmic Techniques", Parallel Computing, in press. + Algorithmic Techniques", Parallel Computing, 38 (4-5), 245-259. This program is free software; you can redistribute it and/or modify it under the terms of the GNU General Public License as diff --git a/src/REAXFF/reaxff_control.cpp b/src/REAXFF/reaxff_control.cpp index d914765f45..99e498b428 100644 --- a/src/REAXFF/reaxff_control.cpp +++ b/src/REAXFF/reaxff_control.cpp @@ -11,7 +11,7 @@ Please cite the related publication: H. M. Aktulga, J. C. Fogarty, S. A. Pandit, A. Y. Grama, "Parallel Reactive Molecular Dynamics: Numerical Methods and - Algorithmic Techniques", Parallel Computing, in press. + Algorithmic Techniques", Parallel Computing, 38 (4-5), 245-259. This program is free software; you can redistribute it and/or modify it under the terms of the GNU General Public License as diff --git a/src/REAXFF/reaxff_ffield.cpp b/src/REAXFF/reaxff_ffield.cpp index d5761eb343..c22330cc16 100644 --- a/src/REAXFF/reaxff_ffield.cpp +++ b/src/REAXFF/reaxff_ffield.cpp @@ -11,7 +11,7 @@ Please cite the related publication: H. M. Aktulga, J. C. Fogarty, S. A. Pandit, A. Y. Grama, "Parallel Reactive Molecular Dynamics: Numerical Methods and - Algorithmic Techniques", Parallel Computing, in press. + Algorithmic Techniques", Parallel Computing, 38, 245-259 (2012). This program is free software; you can redistribute it and/or modify it under the terms of the GNU General Public License as diff --git a/src/REAXFF/reaxff_forces.cpp b/src/REAXFF/reaxff_forces.cpp index a4edfeee5c..274799c30c 100644 --- a/src/REAXFF/reaxff_forces.cpp +++ b/src/REAXFF/reaxff_forces.cpp @@ -11,7 +11,7 @@ Please cite the related publication: H. M. Aktulga, J. C. Fogarty, S. A. Pandit, A. Y. Grama, "Parallel Reactive Molecular Dynamics: Numerical Methods and - Algorithmic Techniques", Parallel Computing, in press. + Algorithmic Techniques", Parallel Computing, 38 (4-5), 245-259. This program is free software; you can redistribute it and/or modify it under the terms of the GNU General Public License as diff --git a/src/REAXFF/reaxff_hydrogen_bonds.cpp b/src/REAXFF/reaxff_hydrogen_bonds.cpp index 6a56675f19..0389db7832 100644 --- a/src/REAXFF/reaxff_hydrogen_bonds.cpp +++ b/src/REAXFF/reaxff_hydrogen_bonds.cpp @@ -11,7 +11,7 @@ Please cite the related publication: H. M. Aktulga, J. C. Fogarty, S. A. Pandit, A. Y. Grama, "Parallel Reactive Molecular Dynamics: Numerical Methods and - Algorithmic Techniques", Parallel Computing, in press. + Algorithmic Techniques", Parallel Computing, 38 (4-5), 245-259. This program is free software; you can redistribute it and/or modify it under the terms of the GNU General Public License as diff --git a/src/REAXFF/reaxff_list.cpp b/src/REAXFF/reaxff_list.cpp index 0ff0852a04..2989f717d6 100644 --- a/src/REAXFF/reaxff_list.cpp +++ b/src/REAXFF/reaxff_list.cpp @@ -11,7 +11,7 @@ Please cite the related publication: H. M. Aktulga, J. C. Fogarty, S. A. Pandit, A. Y. Grama, "Parallel Reactive Molecular Dynamics: Numerical Methods and - Algorithmic Techniques", Parallel Computing, in press. + Algorithmic Techniques", Parallel Computing, 38 (4-5), 245-259. This program is free software; you can redistribute it and/or modify it under the terms of the GNU General Public License as diff --git a/src/REAXFF/reaxff_lookup.cpp b/src/REAXFF/reaxff_lookup.cpp index c0e7bf2c54..d9ee471caf 100644 --- a/src/REAXFF/reaxff_lookup.cpp +++ b/src/REAXFF/reaxff_lookup.cpp @@ -11,7 +11,7 @@ Please cite the related publication: H. M. Aktulga, J. C. Fogarty, S. A. Pandit, A. Y. Grama, "Parallel Reactive Molecular Dynamics: Numerical Methods and - Algorithmic Techniques", Parallel Computing, in press. + Algorithmic Techniques", Parallel Computing, 38 (4-5), 245-259. This program is free software; you can redistribute it and/or modify it under the terms of the GNU General Public License as diff --git a/src/REAXFF/reaxff_multi_body.cpp b/src/REAXFF/reaxff_multi_body.cpp index 2390b54474..855d82623f 100644 --- a/src/REAXFF/reaxff_multi_body.cpp +++ b/src/REAXFF/reaxff_multi_body.cpp @@ -11,7 +11,7 @@ Please cite the related publication: H. M. Aktulga, J. C. Fogarty, S. A. Pandit, A. Y. Grama, "Parallel Reactive Molecular Dynamics: Numerical Methods and - Algorithmic Techniques", Parallel Computing, in press. + Algorithmic Techniques", Parallel Computing, 38 (4-5), 245-259. This program is free software; you can redistribute it and/or modify it under the terms of the GNU General Public License as diff --git a/src/REAXFF/reaxff_nonbonded.cpp b/src/REAXFF/reaxff_nonbonded.cpp index 75cbd79b29..e0a8d092b2 100644 --- a/src/REAXFF/reaxff_nonbonded.cpp +++ b/src/REAXFF/reaxff_nonbonded.cpp @@ -11,7 +11,7 @@ Please cite the related publication: H. M. Aktulga, J. C. Fogarty, S. A. Pandit, A. Y. Grama, "Parallel Reactive Molecular Dynamics: Numerical Methods and - Algorithmic Techniques", Parallel Computing, in press. + Algorithmic Techniques", Parallel Computing, 38 (4-5), 245-259. This program is free software; you can redistribute it and/or modify it under the terms of the GNU General Public License as diff --git a/src/REAXFF/reaxff_reset_tools.cpp b/src/REAXFF/reaxff_reset_tools.cpp index bebb2e2cfc..9de917e142 100644 --- a/src/REAXFF/reaxff_reset_tools.cpp +++ b/src/REAXFF/reaxff_reset_tools.cpp @@ -11,7 +11,7 @@ Please cite the related publication: H. M. Aktulga, J. C. Fogarty, S. A. Pandit, A. Y. Grama, "Parallel Reactive Molecular Dynamics: Numerical Methods and - Algorithmic Techniques", Parallel Computing, in press. + Algorithmic Techniques", Parallel Computing, 38 (4-5), 245-259. This program is free software; you can redistribute it and/or modify it under the terms of the GNU General Public License as diff --git a/src/REAXFF/reaxff_tool_box.cpp b/src/REAXFF/reaxff_tool_box.cpp index 22ef299b41..aa6f831e95 100644 --- a/src/REAXFF/reaxff_tool_box.cpp +++ b/src/REAXFF/reaxff_tool_box.cpp @@ -10,7 +10,7 @@ Please cite the related publication: H. M. Aktulga, J. C. Fogarty, S. A. Pandit, A. Y. Grama, "Parallel Reactive Molecular Dynamics: Numerical Methods and - Algorithmic Techniques", Parallel Computing, in press. + Algorithmic Techniques", Parallel Computing, 38 (4-5), 245-259. This program is free software; you can redistribute it and/or modify it under the terms of the GNU General Public License as diff --git a/src/REAXFF/reaxff_torsion_angles.cpp b/src/REAXFF/reaxff_torsion_angles.cpp index e9b6bc618d..29233a56dc 100644 --- a/src/REAXFF/reaxff_torsion_angles.cpp +++ b/src/REAXFF/reaxff_torsion_angles.cpp @@ -11,7 +11,7 @@ Please cite the related publication: H. M. Aktulga, J. C. Fogarty, S. A. Pandit, A. Y. Grama, "Parallel Reactive Molecular Dynamics: Numerical Methods and - Algorithmic Techniques", Parallel Computing, in press. + Algorithmic Techniques", Parallel Computing, 38 (4-5), 245-259. This program is free software; you can redistribute it and/or modify it under the terms of the GNU General Public License as diff --git a/src/REAXFF/reaxff_valence_angles.cpp b/src/REAXFF/reaxff_valence_angles.cpp index ac3e2dbd1e..b46f09d23a 100644 --- a/src/REAXFF/reaxff_valence_angles.cpp +++ b/src/REAXFF/reaxff_valence_angles.cpp @@ -11,7 +11,7 @@ Please cite the related publication: H. M. Aktulga, J. C. Fogarty, S. A. Pandit, A. Y. Grama, "Parallel Reactive Molecular Dynamics: Numerical Methods and - Algorithmic Techniques", Parallel Computing, in press. + Algorithmic Techniques", Parallel Computing, 38 (4-5), 245-259. This program is free software; you can redistribute it and/or modify it under the terms of the GNU General Public License as From 2b31a2bed56841c3b4303ef1d3e5655a308587d2 Mon Sep 17 00:00:00 2001 From: Axel Kohlmeyer Date: Thu, 21 Dec 2023 16:07:58 -0500 Subject: [PATCH 51/70] gracefully handle reaxff parameter files without hydrogen bond parameters --- src/REAXFF/reaxff_ffield.cpp | 18 +++++++++++++----- 1 file changed, 13 insertions(+), 5 deletions(-) diff --git a/src/REAXFF/reaxff_ffield.cpp b/src/REAXFF/reaxff_ffield.cpp index c22330cc16..6ca8dc6256 100644 --- a/src/REAXFF/reaxff_ffield.cpp +++ b/src/REAXFF/reaxff_ffield.cpp @@ -30,6 +30,7 @@ #include "error.h" #include "memory.h" #include "text_file_reader.h" +#include "tokenizer.h" #include "utils.h" #include @@ -40,6 +41,8 @@ using LAMMPS_NS::utils::open_potential; using LAMMPS_NS::utils::getsyserror; using LAMMPS_NS::utils::uppercase; +using LAMMPS_NS::EOFException; +using LAMMPS_NS::ValueTokenizer; namespace ReaxFF { @@ -538,17 +541,20 @@ namespace ReaxFF { } } - // next line is number of hydrogen bond parameters - - values = reader.next_values(0); - n = values.next_int(); - ++lineno; + // next line is number of hydrogen bond parameters. that block may be missing for (i = 0; i < ntypes; ++i) for (j = 0; j < ntypes; ++j) for (k = 0; k < ntypes; ++k) hbp[i][j][k].r0_hb = -1.0; + auto thisline = reader.next_line(); + if (!thisline) throw EOFException("ReaxFF parameter file has no hydrogen bond parameters"); + + values = ValueTokenizer(thisline); + n = values.next_int(); + ++lineno; + for (i = 0; i < n; ++i) { values = reader.next_values(0); ++lineno; @@ -570,6 +576,8 @@ namespace ReaxFF { } memory->destroy(tor_flag); + } catch (EOFException &e) { + error->warning(FLERR, e.what()); } catch (std::exception &e) { error->one(FLERR,e.what()); } From f8495eaf759bdc975b878b1b947f05d986b25873 Mon Sep 17 00:00:00 2001 From: Axel Kohlmeyer Date: Thu, 21 Dec 2023 23:59:35 -0500 Subject: [PATCH 52/70] make certain nbonds is initialized --- src/REAXFF/compute_reaxff_atom.cpp | 1 + 1 file changed, 1 insertion(+) diff --git a/src/REAXFF/compute_reaxff_atom.cpp b/src/REAXFF/compute_reaxff_atom.cpp index cc9109915c..1834de0b4b 100644 --- a/src/REAXFF/compute_reaxff_atom.cpp +++ b/src/REAXFF/compute_reaxff_atom.cpp @@ -44,6 +44,7 @@ ComputeReaxFFAtom::ComputeReaxFFAtom(LAMMPS *lmp, int narg, char **arg) : // initialize output nlocal = -1; + nbonds = 0; prev_nbonds = -1; size_peratom_cols = 3; From a16a1a768c090adba55f2a16437bfd489e4b3977 Mon Sep 17 00:00:00 2001 From: Axel Kohlmeyer Date: Fri, 22 Dec 2023 00:04:16 -0500 Subject: [PATCH 53/70] fix cut-n-paste bug and avoid uninitialized data access --- src/EXTRA-FIX/fix_nonaffine_displacement.cpp | 3 ++- 1 file changed, 2 insertions(+), 1 deletion(-) diff --git a/src/EXTRA-FIX/fix_nonaffine_displacement.cpp b/src/EXTRA-FIX/fix_nonaffine_displacement.cpp index ef5481601f..c1de50c41d 100644 --- a/src/EXTRA-FIX/fix_nonaffine_displacement.cpp +++ b/src/EXTRA-FIX/fix_nonaffine_displacement.cpp @@ -71,6 +71,7 @@ FixNonaffineDisplacement::FixNonaffineDisplacement(LAMMPS *lmp, int narg, char * nevery = utils::inumeric(FLERR, arg[3], false, lmp); if (nevery <= 0) error->all(FLERR,"Illegal nevery value {} in fix nonaffine/displacement", nevery); + reference_timestep = update_timestep = offset_timestep = -1; int iarg = 4; if (strcmp(arg[iarg], "integrated") == 0) { nad_style = INTEGRATED; @@ -99,7 +100,7 @@ FixNonaffineDisplacement::FixNonaffineDisplacement(LAMMPS *lmp, int narg, char * if (strcmp(arg[iarg], "fixed") == 0) { reference_style = FIXED; reference_timestep = utils::inumeric(FLERR, arg[iarg + 1], false, lmp); - if (update_timestep < 0) + if (reference_timestep < 0) error->all(FLERR, "Illegal reference timestep {} in fix nonaffine/displacement", arg[iarg + 1]); } else if (strcmp(arg[iarg], "update") == 0) { reference_style = UPDATE; From c4124c099584d4aca84d8a0ad140f0b732c08f5b Mon Sep 17 00:00:00 2001 From: Axel Kohlmeyer Date: Fri, 22 Dec 2023 10:28:45 -0500 Subject: [PATCH 54/70] correct statement about Xeon Phi support --- doc/src/package.rst | 10 ++++------ 1 file changed, 4 insertions(+), 6 deletions(-) diff --git a/doc/src/package.rst b/doc/src/package.rst index 63a7f095ad..ba86835694 100644 --- a/doc/src/package.rst +++ b/doc/src/package.rst @@ -344,12 +344,10 @@ specify additional flags for the runtime build. ---------- -The *intel* style invokes settings associated with the use of the -INTEL package. All of its settings, except the *omp* and *mode* -keywords, are ignored if LAMMPS was not built with Xeon Phi -co-processor support. All of its settings, including the *omp* and -*mode* keyword are applicable if LAMMPS was built with co-processor -support. +The *intel* style invokes settings associated with the use of the INTEL +package. The keywords *balance*, *ghost*, *tpc*, and *tptask* are +**only** applicable if LAMMPS was built with Xeon Phi co-processor +support and are otherwise ignored. The *Nphi* argument sets the number of co-processors per node. This can be set to any value, including 0, if LAMMPS was not From efa37fff7f3cc161b98df5743d24a403109cb4ee Mon Sep 17 00:00:00 2001 From: Axel Kohlmeyer Date: Fri, 22 Dec 2023 11:31:31 -0500 Subject: [PATCH 55/70] remove cached copy of "layout" since this was not always initialized when used --- src/KOKKOS/grid3d_kokkos.cpp | 4 ++-- src/grid2d.cpp | 24 +++++++++--------------- src/grid2d.h | 1 - src/grid3d.cpp | 24 +++++++++--------------- src/grid3d.h | 1 - 5 files changed, 20 insertions(+), 34 deletions(-) diff --git a/src/KOKKOS/grid3d_kokkos.cpp b/src/KOKKOS/grid3d_kokkos.cpp index 9a82e0157d..7b97c417dd 100644 --- a/src/KOKKOS/grid3d_kokkos.cpp +++ b/src/KOKKOS/grid3d_kokkos.cpp @@ -640,7 +640,7 @@ void Grid3dKokkos::forward_comm(int caller, void *ptr, int which, in MPI_Datatype datatype) { if (caller == KSPACE) { - if (layout != Comm::LAYOUT_TILED) + if (comm->layout != Comm::LAYOUT_TILED) forward_comm_kspace_brick((KSpace *) ptr,which,nper,k_buf1,k_buf2,datatype); else forward_comm_kspace_tiled((KSpace *) ptr,which,nper,k_buf1,k_buf2,datatype); @@ -780,7 +780,7 @@ void Grid3dKokkos::reverse_comm(int caller, void *ptr, int which, in MPI_Datatype datatype) { if (caller == KSPACE) { - if (layout != Comm::LAYOUT_TILED) + if (comm->layout != Comm::LAYOUT_TILED) reverse_comm_kspace_brick((KSpace *) ptr,which,nper,k_buf1,k_buf2,datatype); else reverse_comm_kspace_tiled((KSpace *) ptr,which,nper,k_buf1,k_buf2,datatype); diff --git a/src/grid2d.cpp b/src/grid2d.cpp index 74fd105ec0..d39b7b4a78 100644 --- a/src/grid2d.cpp +++ b/src/grid2d.cpp @@ -114,7 +114,7 @@ Grid2d::Grid2d(LAMMPS *lmp, MPI_Comm gcomm, int gnx, int gny, int ixlo, int ixhi // additional intialization // other constructor invokes this from setup_grid() - initialize(); + Grid2d::initialize(); } /* ---------------------------------------------------------------------- */ @@ -522,7 +522,7 @@ void Grid2d::ghost_grid() // also ensure no other procs use ghost cells beyond +y limit if (yextra) { - if (layout != Comm::LAYOUT_TILED) { + if (comm->layout != Comm::LAYOUT_TILED) { if (comm->myloc[1] == comm->procgrid[1]-1) inyhi = outyhi = ny - 1; } else { if (comm->mysplit[1][1] == 1.0) inyhi = outyhi = ny - 1; @@ -553,15 +553,13 @@ void Grid2d::ghost_grid() void Grid2d::extract_comm_info() { - layout = comm->layout; - // for non TILED layout: // proc xyz lohi = my 4 neighbor procs in this MPI_Comm // these proc IDs can be overridden by caller using set_proc_neighs() // xyz split = copy of 1d vectors in Comm // grid2proc = copy of 3d array in Comm - if (layout != Comm::LAYOUT_TILED) { + if (comm->layout != Comm::LAYOUT_TILED) { procxlo = comm->procneigh[0][0]; procxhi = comm->procneigh[0][1]; procylo = comm->procneigh[1][0]; @@ -585,7 +583,7 @@ void Grid2d::extract_comm_info() // RCBinfo.cut = this proc's inlo in that dim // Allgather creates the tree of dims and cuts - if (layout == Comm::LAYOUT_TILED) { + if (comm->layout == Comm::LAYOUT_TILED) { rcbinfo = (RCBinfo *) memory->smalloc(nprocs*sizeof(RCBinfo),"grid3d:rcbinfo"); RCBinfo rcbone; @@ -615,7 +613,7 @@ void Grid2d::extract_comm_info() void Grid2d::setup_comm(int &nbuf1, int &nbuf2) { - if (layout != Comm::LAYOUT_TILED) setup_comm_brick(nbuf1,nbuf2); + if (comm->layout != Comm::LAYOUT_TILED) setup_comm_brick(nbuf1,nbuf2); else setup_comm_tiled(nbuf1,nbuf2); } @@ -1039,7 +1037,7 @@ void Grid2d::setup_comm_tiled(int &nbuf1, int &nbuf2) int Grid2d::ghost_adjacent() { - if (layout != Comm::LAYOUT_TILED) return ghost_adjacent_brick(); + if (comm->layout != Comm::LAYOUT_TILED) return ghost_adjacent_brick(); return ghost_adjacent_tiled(); } @@ -1085,7 +1083,7 @@ int Grid2d::ghost_adjacent_tiled() void Grid2d::forward_comm(int caller, void *ptr, int which, int nper, int nbyte, void *buf1, void *buf2, MPI_Datatype datatype) { - if (layout != Comm::LAYOUT_TILED) { + if (comm->layout != Comm::LAYOUT_TILED) { if (caller == KSPACE) forward_comm_brick((KSpace *) ptr,which,nper,nbyte, buf1,buf2,datatype); @@ -1190,7 +1188,7 @@ forward_comm_tiled(T *ptr, int which, int nper, int nbyte, void Grid2d::reverse_comm(int caller, void *ptr, int which, int nper, int nbyte, void *buf1, void *buf2, MPI_Datatype datatype) { - if (layout != Comm::LAYOUT_TILED) { + if (comm->layout != Comm::LAYOUT_TILED) { if (caller == KSPACE) reverse_comm_brick((KSpace *) ptr,which,nper,nbyte, buf1,buf2,datatype); @@ -1314,10 +1312,6 @@ void Grid2d::setup_remap(Grid2d *old, int &nremap_buf1, int &nremap_buf2) deallocate_remap(); - // set layout to current Comm layout - - layout = comm->layout; - // overlaps of my old decomp owned box with all owned boxes in new decomp // noverlap_old = # of overlaps, including self // overlap_old = vector of overlap info in Overlap data struct @@ -1654,7 +1648,7 @@ int Grid2d::compute_overlap(int ghostflag, int *box, int *pbc, Overlap *&overlap // test obox against appropriate layout - if (layout != Comm::LAYOUT_TILED) { + if (comm->layout != Comm::LAYOUT_TILED) { // find comm->procgrid indices in each dim for box bounds diff --git a/src/grid2d.h b/src/grid2d.h index 43316baad8..8316f840be 100644 --- a/src/grid2d.h +++ b/src/grid2d.h @@ -55,7 +55,6 @@ class Grid2d : protected Pointers { protected: int me, nprocs; - int layout; // not TILED or TILED, same as Comm class MPI_Comm gridcomm; // communicator for this class // usually world, but MSM calls with subset diff --git a/src/grid3d.cpp b/src/grid3d.cpp index c6cff3f317..6ca8f7895c 100644 --- a/src/grid3d.cpp +++ b/src/grid3d.cpp @@ -123,7 +123,7 @@ Grid3d::Grid3d(LAMMPS *lmp, MPI_Comm gcomm, int gnx, int gny, int gnz, // additional intialization // other constructor invokes this from setup_grid() - initialize(); + Grid3d::initialize(); } /* ---------------------------------------------------------------------- */ @@ -577,7 +577,7 @@ void Grid3d::ghost_grid() // also ensure no other procs use ghost cells beyond +z limit if (zextra) { - if (layout != Comm::LAYOUT_TILED) { + if (comm->layout != Comm::LAYOUT_TILED) { if (comm->myloc[2] == comm->procgrid[2]-1) inzhi = outzhi = nz - 1; } else { if (comm->mysplit[2][1] == 1.0) inzhi = outzhi = nz - 1; @@ -613,15 +613,13 @@ void Grid3d::ghost_grid() void Grid3d::extract_comm_info() { - layout = comm->layout; - // for non TILED layout: // proc xyz lohi = my 6 neighbor procs in this MPI_Comm // these proc IDs can be overridden by caller using set_proc_neighs() // xyz split = copy of 1d vectors in Comm // grid2proc = copy of 3d array in Comm - if (layout != Comm::LAYOUT_TILED) { + if (comm->layout != Comm::LAYOUT_TILED) { procxlo = comm->procneigh[0][0]; procxhi = comm->procneigh[0][1]; procylo = comm->procneigh[1][0]; @@ -649,7 +647,7 @@ void Grid3d::extract_comm_info() // RCBinfo.cut = this proc's inlo in that dim // Allgather creates the tree of dims and cuts - if (layout == Comm::LAYOUT_TILED) { + if (comm->layout == Comm::LAYOUT_TILED) { rcbinfo = (RCBinfo *) memory->smalloc(nprocs*sizeof(RCBinfo),"grid3d:rcbinfo"); RCBinfo rcbone; @@ -680,7 +678,7 @@ void Grid3d::extract_comm_info() void Grid3d::setup_comm(int &nbuf1, int &nbuf2) { - if (layout != Comm::LAYOUT_TILED) setup_comm_brick(nbuf1,nbuf2); + if (comm->layout != Comm::LAYOUT_TILED) setup_comm_brick(nbuf1,nbuf2); else setup_comm_tiled(nbuf1,nbuf2); } @@ -1207,7 +1205,7 @@ void Grid3d::setup_comm_tiled(int &nbuf1, int &nbuf2) int Grid3d::ghost_adjacent() { - if (layout != Comm::LAYOUT_TILED) return ghost_adjacent_brick(); + if (comm->layout != Comm::LAYOUT_TILED) return ghost_adjacent_brick(); return ghost_adjacent_tiled(); } @@ -1255,7 +1253,7 @@ int Grid3d::ghost_adjacent_tiled() void Grid3d::forward_comm(int caller, void *ptr, int which, int nper, int nbyte, void *buf1, void *buf2, MPI_Datatype datatype) { - if (layout != Comm::LAYOUT_TILED) { + if (comm->layout != Comm::LAYOUT_TILED) { if (caller == KSPACE) forward_comm_brick((KSpace *) ptr,which,nper,nbyte, buf1,buf2,datatype); @@ -1360,7 +1358,7 @@ forward_comm_tiled(T *ptr, int which, int nper, int nbyte, void Grid3d::reverse_comm(int caller, void *ptr, int which, int nper, int nbyte, void *buf1, void *buf2, MPI_Datatype datatype) { - if (layout != Comm::LAYOUT_TILED) { + if (comm->layout != Comm::LAYOUT_TILED) { if (caller == KSPACE) reverse_comm_brick((KSpace *) ptr,which,nper,nbyte, buf1,buf2,datatype); @@ -1484,10 +1482,6 @@ void Grid3d::setup_remap(Grid3d *old, int &nremap_buf1, int &nremap_buf2) deallocate_remap(); - // set layout to current Comm layout - - layout = comm->layout; - // overlaps of my old decomp owned box with all owned boxes in new decomp // noverlap_old = # of overlaps, including self // overlap_old = vector of overlap info in Overlap data struct @@ -1829,7 +1823,7 @@ int Grid3d::compute_overlap(int ghostflag, int *box, int *pbc, Overlap *&overlap return noverlap_list; } - if (layout != Comm::LAYOUT_TILED) { + if (comm->layout != Comm::LAYOUT_TILED) { // find comm->procgrid indices in each dim for box bounds diff --git a/src/grid3d.h b/src/grid3d.h index e4a8e276f5..6a15c2c942 100644 --- a/src/grid3d.h +++ b/src/grid3d.h @@ -57,7 +57,6 @@ class Grid3d : protected Pointers { protected: int me, nprocs; - int layout; // not TILED or TILED, same as Comm class MPI_Comm gridcomm; // communicator for this class // usually world, but MSM calls with subset From c964d8cda83b894cb51b787a9f831567daf4cb81 Mon Sep 17 00:00:00 2001 From: Axel Kohlmeyer Date: Fri, 22 Dec 2023 11:35:35 -0500 Subject: [PATCH 56/70] skip python tests using numpy that fail randomly on macOS --- unittest/python/CMakeLists.txt | 22 ++++++++++++++-------- 1 file changed, 14 insertions(+), 8 deletions(-) diff --git a/unittest/python/CMakeLists.txt b/unittest/python/CMakeLists.txt index b4ba281d93..f3b851620c 100644 --- a/unittest/python/CMakeLists.txt +++ b/unittest/python/CMakeLists.txt @@ -84,20 +84,26 @@ if(Python_EXECUTABLE) WORKING_DIRECTORY ${EXECUTABLE_OUTPUT_PATH}) set_tests_properties(PythonCommands PROPERTIES ENVIRONMENT "${PYTHON_TEST_ENVIRONMENT}") - add_test(NAME PythonNumpy - COMMAND ${PYTHON_TEST_RUNNER} ${CMAKE_CURRENT_SOURCE_DIR}/python-numpy.py -v - WORKING_DIRECTORY ${EXECUTABLE_OUTPUT_PATH}) - set_tests_properties(PythonNumpy PROPERTIES ENVIRONMENT "${PYTHON_TEST_ENVIRONMENT}") + # randomly failing on macOS with python 3.12 + if(NOT APPLE) + add_test(NAME PythonNumpy + COMMAND ${PYTHON_TEST_RUNNER} ${CMAKE_CURRENT_SOURCE_DIR}/python-numpy.py -v + WORKING_DIRECTORY ${EXECUTABLE_OUTPUT_PATH}) + set_tests_properties(PythonNumpy PROPERTIES ENVIRONMENT "${PYTHON_TEST_ENVIRONMENT}") + endif() add_test(NAME PythonCapabilities COMMAND ${PYTHON_TEST_RUNNER} ${CMAKE_CURRENT_SOURCE_DIR}/python-capabilities.py -v WORKING_DIRECTORY ${EXECUTABLE_OUTPUT_PATH}) set_tests_properties(PythonCapabilities PROPERTIES ENVIRONMENT "${PYTHON_TEST_ENVIRONMENT}") - add_test(NAME PythonPyLammps - COMMAND ${PYTHON_TEST_RUNNER} ${CMAKE_CURRENT_SOURCE_DIR}/python-pylammps.py -v - WORKING_DIRECTORY ${EXECUTABLE_OUTPUT_PATH}) - set_tests_properties(PythonPyLammps PROPERTIES ENVIRONMENT "${PYTHON_TEST_ENVIRONMENT}") + # randomly failing on macOS with python 3.12 + if(NOT APPLE) + add_test(NAME PythonPyLammps + COMMAND ${PYTHON_TEST_RUNNER} ${CMAKE_CURRENT_SOURCE_DIR}/python-pylammps.py -v + WORKING_DIRECTORY ${EXECUTABLE_OUTPUT_PATH}) + set_tests_properties(PythonPyLammps PROPERTIES ENVIRONMENT "${PYTHON_TEST_ENVIRONMENT}") + endif() add_test(NAME PythonFormats COMMAND ${PYTHON_TEST_RUNNER} ${CMAKE_CURRENT_SOURCE_DIR}/python-formats.py -v From 5b00ad8f719b8956ee0152c0ae757895132e47b0 Mon Sep 17 00:00:00 2001 From: Axel Kohlmeyer Date: Fri, 22 Dec 2023 13:37:20 -0500 Subject: [PATCH 57/70] flag error if using INTEL package kspace styles with run style verlet/split --- src/INTEL/fix_intel.cpp | 3 +++ 1 file changed, 3 insertions(+) diff --git a/src/INTEL/fix_intel.cpp b/src/INTEL/fix_intel.cpp index cb60149885..30d119dd6a 100644 --- a/src/INTEL/fix_intel.cpp +++ b/src/INTEL/fix_intel.cpp @@ -553,6 +553,9 @@ void FixIntel::kspace_init_check() if (intel_pair == 0) error->all(FLERR,"Intel styles for kspace require intel pair style."); + + if (utils::strmatch(update->integrate_style, "^verlet/split")) + error->all(FLERR,"Intel styles for kspace are not compatible with run_style verlet/split"); } /* ---------------------------------------------------------------------- */ From 7cfbe775326570d17c6974df6cda89e984fe5a5d Mon Sep 17 00:00:00 2001 From: Axel Kohlmeyer Date: Fri, 22 Dec 2023 13:42:56 -0500 Subject: [PATCH 58/70] report incompatibility of verlet/split with INTEL package kspace styles --- doc/src/run_style.rst | 3 ++- 1 file changed, 2 insertions(+), 1 deletion(-) diff --git a/doc/src/run_style.rst b/doc/src/run_style.rst index 0804ce5c82..d2e47c0884 100644 --- a/doc/src/run_style.rst +++ b/doc/src/run_style.rst @@ -329,7 +329,8 @@ Restrictions The *verlet/split* style can only be used if LAMMPS was built with the REPLICA package. Correspondingly the *respa/omp* style is available only if the OPENMP package was included. See the :doc:`Build package -` page for more info. +` page for more info. It is not compatible with +kspace styles from the INTEL package. Whenever using rRESPA, the user should experiment with trade-offs in speed and accuracy for their system, and verify that they are From f147df8b4475e8306296b341f5e7259ac2c90c0d Mon Sep 17 00:00:00 2001 From: oywg11 Date: Sat, 23 Dec 2023 08:29:15 +0800 Subject: [PATCH 59/70] add full list of atom pairs --- potentials/CBNOH.aip.water.2dm | 37 +++++++++++++++++++++------------- 1 file changed, 23 insertions(+), 14 deletions(-) diff --git a/potentials/CBNOH.aip.water.2dm b/potentials/CBNOH.aip.water.2dm index 5efcc99fcc..dae5e2c5d4 100755 --- a/potentials/CBNOH.aip.water.2dm +++ b/potentials/CBNOH.aip.water.2dm @@ -3,24 +3,13 @@ # CITATION: Z. Feng, ..., and W. Ouyang, Langmuir 39(50), 18198-18207 (2023). # Anisotropic Potential (AIP) for water/graphene and water/hBN heterojunctions # The parameters below are fitted against the PBE + MBD-NL (graphene/water) and SCAN (hBN/water) DFT reference data. + +# The parameters for bilayer graphene/graphene, graphene/hBN and hBN/hBN junctions are taken from +# CITATION: Ouyang, Mandelli, Urbakh, Hod, Nano Letters 18, 6009-6016 (2018). # # -------------------Repulsion Potential ------------------++++++++++++++ Vdw Potential ++++++++++++++++************ # beta(A) alpha delta(A) epsilon(meV) C(meV) d sR reff(A) C6(meV*A^6) S rcut # -# For graphene and hydrocarbons -C C 3.205843 7.511126 1.235334 1.528338E-5 37.530428 15.499947 0.7954443 3.681440 25.714535E3 1.0 2.0 -H H 3.974540 6.53799 1.080633 0.6700556 0.8333833 15.022371 0.7490632 2.767223 1.6159581E3 1.0 1.2 -C H 2.642950 12.91410 1.020257 0.9750012 25.340996 15.222927 0.8115998 3.887324 5.6874617E3 1.0 1.5 -H C 2.642950 12.91410 1.020257 0.9750012 25.340996 15.222927 0.8115998 3.887324 5.6874617E3 1.0 1.5 - -# For hBN -B B 3.143737 9.825139 1.936405 2.7848400 14.495957 15.199263 0.7834022 3.682950 49.498013E3 1.0 2.0 -N N 3.443196 7.084490 1.747349 2.9139991 46.508553 15.020370 0.8008370 3.551843 14.810151E3 1.0 2.0 -B N 3.295257 7.224311 2.872667 1.3715032 0.4347152 14.594578 0.8044028 3.765728 24.669996E3 1.0 2.0 -B H 2.718657 9.214551 3.273063 14.015714 14.760509 15.084752 0.7768383 3.640866 7.9642467E3 1.0 1.5 -N B 3.295257 7.224311 2.872667 1.3715032 0.4347152 14.594578 0.8044028 3.765728 24.669996E3 1.0 2.0 -H B 2.718657 9.214551 3.273063 14.015714 14.760509 15.084752 0.7768383 3.640866 7.9642467E3 1.0 1.5 - # For water-graphene C Ow 5.453696 6.181724 1.250255 3.349092 0.687806 9.057065 1.232495 2.775772 100226.555031 1.0 2.0 C Hw 2.553809 9.686644 1.964892 41.776171 -16.300128 9.015685 0.744155 2.415456 7409.128564 1.0 2.0 @@ -37,6 +26,26 @@ Hw N 4.029390 5.360546 0.950352 15.945549 -1.486701 10.797276 1.352684 2 Ow B 3.907514 7.842519 2.380078 32.122737 1.190485 17.482482 0.788174 2.368217 139539.370785 1.0 1.2 Hw B 3.804966 2.356248 1.114761 9.193309 -5.922514 9.000572 1.334703 1.746122 43796.489158 1.0 1.2 +# For graphene and hydrocarbons +C C 3.205843 7.511126 1.235334 1.528338E-5 37.530428 15.499947 0.7954443 3.681440 25.714535E3 1.0 2.0 +H H 3.974540 6.53799 1.080633 0.6700556 0.8333833 15.022371 0.7490632 2.767223 1.6159581E3 1.0 1.2 +C H 2.642950 12.91410 1.020257 0.9750012 25.340996 15.222927 0.8115998 3.887324 5.6874617E3 1.0 1.5 +H C 2.642950 12.91410 1.020257 0.9750012 25.340996 15.222927 0.8115998 3.887324 5.6874617E3 1.0 1.5 + +# For hBN +B B 3.143737 9.825139 1.936405 2.7848400 14.495957 15.199263 0.7834022 3.682950 49.498013E3 1.0 2.0 +N N 3.443196 7.084490 1.747349 2.9139991 46.508553 15.020370 0.8008370 3.551843 14.810151E3 1.0 2.0 +B N 3.295257 7.224311 2.872667 1.3715032 0.4347152 14.594578 0.8044028 3.765728 24.669996E3 1.0 2.0 +B H 2.718657 9.214551 3.273063 14.015714 14.760509 15.084752 0.7768383 3.640866 7.9642467E3 1.0 1.5 +N B 3.295257 7.224311 2.872667 1.3715032 0.4347152 14.594578 0.8044028 3.765728 24.669996E3 1.0 2.0 +H B 2.718657 9.214551 3.273063 14.015714 14.760509 15.084752 0.7768383 3.640866 7.9642467E3 1.0 1.5 + +# For graphene-hBN +C B 3.303662 10.54415 2.926741 16.719972 0.3571734 15.305254 0.7001581 3.097327 30.162869E3 1.0 2.0 +C N 3.253564 8.825921 1.059550 18.344740 21.913573 15.000000 0.7234983 3.013117 19.063095E3 1.0 2.0 +B C 3.303662 10.54415 2.926741 16.719972 0.3571734 15.305254 0.7001581 3.097327 30.162869E3 1.0 2.0 +N C 3.253564 8.825921 1.059550 18.344740 21.913573 15.000000 0.7234983 3.013117 19.063095E3 1.0 2.0 + # # The AIPs for other elements are tunred off H Ow 5.453696 6.181724 1.250255 0.000000 0.000000 9.057065 1.232495 2.775772 0.000000 1.0 1.2 H Hw 5.453696 6.181724 1.250255 0.000000 0.000000 9.057065 1.232495 2.775772 0.000000 1.0 1.2 From 0515f071727904702c8a940d88ef7ead41576a3e Mon Sep 17 00:00:00 2001 From: Axel Kohlmeyer Date: Sat, 23 Dec 2023 02:51:21 -0500 Subject: [PATCH 60/70] whitespace --- doc/src/pair_aip_water_2dm.rst | 2 +- potentials/CBNOH.aip.water.2dm | 48 +++++++++++++++++----------------- potentials/TMD.ILP | 4 +-- 3 files changed, 27 insertions(+), 27 deletions(-) diff --git a/doc/src/pair_aip_water_2dm.rst b/doc/src/pair_aip_water_2dm.rst index f6c56eff6e..b84202e69e 100644 --- a/doc/src/pair_aip_water_2dm.rst +++ b/doc/src/pair_aip_water_2dm.rst @@ -31,7 +31,7 @@ Examples pair_coeff * * aip/water/2dm CBNOH.aip.water.2dm C Ow Hw pair_style hybrid/overlay aip/water/2dm 16.0 lj/cut/tip4p/long 3 4 1 1 0.1546 10 8.5 coul/shield 16.0 1 - pair_coeff 1*2 1*2 none + pair_coeff 1*2 1*2 none pair_coeff 3 3 lj/cut/tip4p/long 8.0313e-3 3.1589 # O-O pair_coeff 3 4 lj/cut/tip4p/long 0.0 0.0 # O-H pair_coeff 4 4 lj/cut/tip4p/long 0.0 0.0 # H-H diff --git a/potentials/CBNOH.aip.water.2dm b/potentials/CBNOH.aip.water.2dm index dae5e2c5d4..83205c354f 100755 --- a/potentials/CBNOH.aip.water.2dm +++ b/potentials/CBNOH.aip.water.2dm @@ -1,4 +1,4 @@ -# DATE: 2023-12-20 UNITS: metal CONTRIBUTOR: Wengen Ouyang w.g.ouyang@gmail.com +# DATE: 2023-12-20 UNITS: metal CONTRIBUTOR: Wengen Ouyang w.g.ouyang@gmail.com # CITATION: Z. Feng, ..., and W. Ouyang, J. Phys. Chem. C 127(18), 8704 (2023). # CITATION: Z. Feng, ..., and W. Ouyang, Langmuir 39(50), 18198-18207 (2023). # Anisotropic Potential (AIP) for water/graphene and water/hBN heterojunctions @@ -11,20 +11,20 @@ # beta(A) alpha delta(A) epsilon(meV) C(meV) d sR reff(A) C6(meV*A^6) S rcut # # For water-graphene -C Ow 5.453696 6.181724 1.250255 3.349092 0.687806 9.057065 1.232495 2.775772 100226.555031 1.0 2.0 -C Hw 2.553809 9.686644 1.964892 41.776171 -16.300128 9.015685 0.744155 2.415456 7409.128564 1.0 2.0 -Ow C 5.453696 6.181724 1.250255 3.349092 0.687806 9.057065 1.232495 2.775772 100226.555031 1.0 1.2 -Hw C 2.553809 9.686644 1.964892 41.776171 -16.300128 9.015685 0.744155 2.415456 7409.128564 1.0 1.2 +C Ow 5.453696 6.181724 1.250255 3.349092 0.687806 9.057065 1.232495 2.775772 100226.555031 1.0 2.0 +C Hw 2.553809 9.686644 1.964892 41.776171 -16.300128 9.015685 0.744155 2.415456 7409.128564 1.0 2.0 +Ow C 5.453696 6.181724 1.250255 3.349092 0.687806 9.057065 1.232495 2.775772 100226.555031 1.0 1.2 +Hw C 2.553809 9.686644 1.964892 41.776171 -16.300128 9.015685 0.744155 2.415456 7409.128564 1.0 1.2 # For water-hBN -N Ow 3.530598 16.377816 1.285374 1.717537 1.339337 24.797794 0.771411 3.928357 33589.850651 1.0 2.0 -N Hw 4.029390 5.360546 0.950352 15.945549 -1.486701 10.797276 1.352684 2.293775 41247.181447 1.0 2.0 -B Ow 3.907514 7.842519 2.380078 32.122737 1.190485 17.482482 0.788174 2.368217 139539.370785 1.0 2.0 -B Hw 3.804966 2.356248 1.114761 9.193309 -5.922514 9.000572 1.334703 1.746122 43796.489158 1.0 2.0 -Ow N 3.530598 16.377816 1.285374 1.717537 1.339337 24.797794 0.771411 3.928357 33589.850651 1.0 1.2 -Hw N 4.029390 5.360546 0.950352 15.945549 -1.486701 10.797276 1.352684 2.293775 41247.181447 1.0 1.2 -Ow B 3.907514 7.842519 2.380078 32.122737 1.190485 17.482482 0.788174 2.368217 139539.370785 1.0 1.2 -Hw B 3.804966 2.356248 1.114761 9.193309 -5.922514 9.000572 1.334703 1.746122 43796.489158 1.0 1.2 +N Ow 3.530598 16.377816 1.285374 1.717537 1.339337 24.797794 0.771411 3.928357 33589.850651 1.0 2.0 +N Hw 4.029390 5.360546 0.950352 15.945549 -1.486701 10.797276 1.352684 2.293775 41247.181447 1.0 2.0 +B Ow 3.907514 7.842519 2.380078 32.122737 1.190485 17.482482 0.788174 2.368217 139539.370785 1.0 2.0 +B Hw 3.804966 2.356248 1.114761 9.193309 -5.922514 9.000572 1.334703 1.746122 43796.489158 1.0 2.0 +Ow N 3.530598 16.377816 1.285374 1.717537 1.339337 24.797794 0.771411 3.928357 33589.850651 1.0 1.2 +Hw N 4.029390 5.360546 0.950352 15.945549 -1.486701 10.797276 1.352684 2.293775 41247.181447 1.0 1.2 +Ow B 3.907514 7.842519 2.380078 32.122737 1.190485 17.482482 0.788174 2.368217 139539.370785 1.0 1.2 +Hw B 3.804966 2.356248 1.114761 9.193309 -5.922514 9.000572 1.334703 1.746122 43796.489158 1.0 1.2 # For graphene and hydrocarbons C C 3.205843 7.511126 1.235334 1.528338E-5 37.530428 15.499947 0.7954443 3.681440 25.714535E3 1.0 2.0 @@ -41,18 +41,18 @@ N B 3.295257 7.224311 2.872667 1.3715032 0.4347152 14.594578 0.804402 H B 2.718657 9.214551 3.273063 14.015714 14.760509 15.084752 0.7768383 3.640866 7.9642467E3 1.0 1.5 # For graphene-hBN -C B 3.303662 10.54415 2.926741 16.719972 0.3571734 15.305254 0.7001581 3.097327 30.162869E3 1.0 2.0 +C B 3.303662 10.54415 2.926741 16.719972 0.3571734 15.305254 0.7001581 3.097327 30.162869E3 1.0 2.0 C N 3.253564 8.825921 1.059550 18.344740 21.913573 15.000000 0.7234983 3.013117 19.063095E3 1.0 2.0 -B C 3.303662 10.54415 2.926741 16.719972 0.3571734 15.305254 0.7001581 3.097327 30.162869E3 1.0 2.0 +B C 3.303662 10.54415 2.926741 16.719972 0.3571734 15.305254 0.7001581 3.097327 30.162869E3 1.0 2.0 N C 3.253564 8.825921 1.059550 18.344740 21.913573 15.000000 0.7234983 3.013117 19.063095E3 1.0 2.0 -# # The AIPs for other elements are tunred off -H Ow 5.453696 6.181724 1.250255 0.000000 0.000000 9.057065 1.232495 2.775772 0.000000 1.0 1.2 -H Hw 5.453696 6.181724 1.250255 0.000000 0.000000 9.057065 1.232495 2.775772 0.000000 1.0 1.2 -Ow H 5.453696 6.181724 1.250255 0.000000 0.000000 9.057065 1.232495 2.775772 0.000000 1.0 1.2 -Hw H 5.453696 6.181724 1.250255 0.000000 0.000000 9.057065 1.232495 2.775772 0.000000 1.0 1.2 +# The AIPs for other elements are turned off +H Ow 5.453696 6.181724 1.250255 0.000000 0.000000 9.057065 1.232495 2.775772 0.000000 1.0 1.2 +H Hw 5.453696 6.181724 1.250255 0.000000 0.000000 9.057065 1.232495 2.775772 0.000000 1.0 1.2 +Ow H 5.453696 6.181724 1.250255 0.000000 0.000000 9.057065 1.232495 2.775772 0.000000 1.0 1.2 +Hw H 5.453696 6.181724 1.250255 0.000000 0.000000 9.057065 1.232495 2.775772 0.000000 1.0 1.2 -Ow Ow 5.453696 6.181724 1.250255 0.000000 0.000000 9.057065 1.232495 2.775772 0.000000 1.0 1.2 -Hw Hw 5.453696 6.181724 1.250255 0.000000 0.000000 9.057065 1.232495 2.775772 0.000000 1.0 1.2 -Ow Hw 5.453696 6.181724 1.250255 0.000000 0.000000 9.057065 1.232495 2.775772 0.000000 1.0 1.2 -Hw Ow 5.453696 6.181724 1.250255 0.000000 0.000000 9.057065 1.232495 2.775772 0.000000 1.0 1.2 +Ow Ow 5.453696 6.181724 1.250255 0.000000 0.000000 9.057065 1.232495 2.775772 0.000000 1.0 1.2 +Hw Hw 5.453696 6.181724 1.250255 0.000000 0.000000 9.057065 1.232495 2.775772 0.000000 1.0 1.2 +Ow Hw 5.453696 6.181724 1.250255 0.000000 0.000000 9.057065 1.232495 2.775772 0.000000 1.0 1.2 +Hw Ow 5.453696 6.181724 1.250255 0.000000 0.000000 9.057065 1.232495 2.775772 0.000000 1.0 1.2 diff --git a/potentials/TMD.ILP b/potentials/TMD.ILP index e7a9cbe558..18563199c9 100644 --- a/potentials/TMD.ILP +++ b/potentials/TMD.ILP @@ -1,10 +1,10 @@ -# DATE: 2021-12-02 UNITS: metal CONTRIBUTOR: Wengen Ouyang w.g.ouyang@gmail.com +# DATE: 2021-12-02 UNITS: metal CONTRIBUTOR: Wengen Ouyang w.g.ouyang@gmail.com # CITATION: W. Ouyang, et al., J. Chem. Theory Comput. 17, 7237 (2021). # CITATION: W. Jiang, et al., J. Phys. Chem. A, 127, 46, 9820–9830 (2023). # Interlayer Potential (ILP) for bilayer and bulk Group-VI Transition Metal Dichalcogenides. # The parameters below are fitted against the HSE + MBD-NL DFT reference data. # -# -------------------- Repulsion Potential -------------------++++++++++++++++ Vdw Potential ++++++++++++++++********* +# -------------------- Repulsion Potential -------------------++++++++++++++++ Vdw Potential ++++++++++++++++********* # beta(A) alpha delta(A) epsilon(meV) C(meV) d sR reff(A) C6(meV*A^6) S rcut Mo Mo 5.579450 9.377662 2.027222 144.151775 97.978570 89.437597 2.059031 5.122055 491850.316195 1.0 4.0 W W 5.530854 6.624992 1.983208 0.271792 140.174059 107.392585 1.356333 4.437591 691850.243962 1.0 4.0 From bdb0fc6b7a294b87569a977d413f09faec04600f Mon Sep 17 00:00:00 2001 From: Axel Kohlmeyer Date: Sat, 23 Dec 2023 11:35:39 -0500 Subject: [PATCH 61/70] replace non-ASCII character --- doc/src/pair_ilp_tmd.rst | 2 +- 1 file changed, 1 insertion(+), 1 deletion(-) diff --git a/doc/src/pair_ilp_tmd.rst b/doc/src/pair_ilp_tmd.rst index b5d9ad60b5..575bafdc91 100644 --- a/doc/src/pair_ilp_tmd.rst +++ b/doc/src/pair_ilp_tmd.rst @@ -167,4 +167,4 @@ tap_flag = 1 .. _Jiang: -**(Jiang)** W. Jiang, et al., J. Phys. Chem. A, 127, 46, 9820–9830 (2023). +**(Jiang)** W. Jiang, et al., J. Phys. Chem. A, 127, 46, 9820-9830 (2023). From b01065b3986be4be244d45470a975008f6763ea2 Mon Sep 17 00:00:00 2001 From: Axel Kohlmeyer Date: Sat, 23 Dec 2023 11:57:58 -0500 Subject: [PATCH 62/70] use "neato" layout only for lammps-classes.dot to avoid issues with recent graphviz versions --- doc/graphviz/Makefile | 5 ++++- 1 file changed, 4 insertions(+), 1 deletion(-) diff --git a/doc/graphviz/Makefile b/doc/graphviz/Makefile index a3e0c94c63..00b651e888 100644 --- a/doc/graphviz/Makefile +++ b/doc/graphviz/Makefile @@ -16,8 +16,11 @@ clean: rm -f $(IMGSVG) $(IMGPDF) $(IMGPNG) *~ ifeq ($(HAS_DOT),YES) -$(IMGDIR)/%.png: %.dot +$(IMGDIR)/lammps-classes.png : lammps-classes.dot dot -Tpng -Kneato -o $@ $< + +$(IMGDIR)/%.png: %.dot + dot -Tpng -Kdot -o $@ $< endif ifeq ($(HAS_DOT),NO) From 5d9f38433879fc8c6cb79bc10febf1a94f531b18 Mon Sep 17 00:00:00 2001 From: Axel Kohlmeyer Date: Sat, 23 Dec 2023 11:58:40 -0500 Subject: [PATCH 63/70] recreate graphvis images with graphviz 8.1 --- doc/src/JPG/lammps-classes.png | Bin 293226 -> 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--git a/doc/graphviz/lammps-releases.dot b/doc/graphviz/lammps-releases.dot new file mode 100644 index 0000000000..f641cac029 --- /dev/null +++ b/doc/graphviz/lammps-releases.dot @@ -0,0 +1,34 @@ +// LAMMPS branches and releases +digraph releases { + rankdir="LR"; + github [shape="box" label="Pull Requests\non GitHub" height=0.75]; + github -> develop [label="Merge commits"]; + { + rank = "same"; + work [shape="none" label="Development branches:"] + develop [label="'develop' branch" height=0.75]; + maintenance [label="'maintenance' branch" height=0.75]; + }; + { + rank = "same"; + upload [shape="none" label="Release branches:"] + release [label="'release' branch" height=0.75]; + stable [label="'stable' branch" height=0.75]; + }; + develop -> release [label="Feature release\n(every 4-8 weeks)"]; + release -> stable [label="Stable release\n(once per year)"]; + stable -> maintenance [label="Reset on stable release" style="setlinewidth(2)"]; + develop -> maintenance [label="Backports of bugfixes" style="dashed"]; + maintenance -> stable [label="Updates to stable release"]; + { + rank = "same"; + tag [shape="none" label="Applied tags:"]; + patchtag [shape="box" label="patch_"]; + stabletag [shape="box" label="stable_"]; + updatetag [shape="box" label="stable__update"]; + }; + release -> patchtag [label="feature release" style="dotted"]; + stable -> stabletag [label="stable release" style="dotted"]; + stable -> updatetag [label="update release" style="dotted"]; +} + diff --git a/doc/src/JPG/lammps-releases.png b/doc/src/JPG/lammps-releases.png new file mode 100644 index 0000000000000000000000000000000000000000..d5c317088f3c247cfc37bc27d1747cb0bc671d93 GIT binary patch literal 69780 zcmd>m^DRmzbdm!5|SHJP+yU*9JUw{1gA?~#J+J=+R(70>Qp3aUA z%X8sJ`So`aKW$HaxNuWfS9n>U^HR56V{WG7!Wd75O&rqRMc*&{3YFRO~^%AV`F36$&Q6?yWXQm zk6yZbIW#0hP=j~-pRk?k z5;p6|@;z*NFMFM-|IeR%+sS;3zEVMxmP!#EoaKSLI3@xIgoX3IeEEWfh>eR|Sy>_V zkW#zS{9I38pIak`^Z0S8md6A_W$?$3W3M@sNtktXbTVG;!buCIoKqt-Bom+R&mU?! 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Development ^^^^^^^^^^^ +.. figure:: JPG/lammps-releases.png + :figclass: align-center + + Relationships between main branches and tags in the LAMMPS git repository + Modifications of the LAMMPS source code (like bug fixes, code refactoring, updates to existing features, or addition of new features) are organized into pull requests. Pull requests will be merged into the From 9546fd89e52edce0d4f089e1c91554abcf1db0c5 Mon Sep 17 00:00:00 2001 From: Axel Kohlmeyer Date: Sat, 23 Dec 2023 12:16:53 -0500 Subject: [PATCH 65/70] adjust heading levels --- doc/src/Manual_version.rst | 15 +++++++++------ 1 file changed, 9 insertions(+), 6 deletions(-) diff --git a/doc/src/Manual_version.rst b/doc/src/Manual_version.rst index c8ac1ac7d9..1bfaffaf6d 100644 --- a/doc/src/Manual_version.rst +++ b/doc/src/Manual_version.rst @@ -34,13 +34,16 @@ first page of the :doc:`manual `. describe the version you have, which may be older than the online version. -Development -^^^^^^^^^^^ +LAMMPS releases, branches, and tags +^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^ .. figure:: JPG/lammps-releases.png :figclass: align-center - Relationships between main branches and tags in the LAMMPS git repository + Relations between releases, main branches, and tags in the LAMMPS git repository + +Development +""""""""""" Modifications of the LAMMPS source code (like bug fixes, code refactoring, updates to existing features, or addition of new features) @@ -49,7 +52,7 @@ are organized into pull requests. Pull requests will be merged into the and code review by the LAMMPS developers. Feature Releases -^^^^^^^^^^^^^^^^ +"""""""""""""""" When a sufficient number of new features and updates have accumulated *and* the LAMMPS version on the *develop* branch passes an extended set @@ -63,7 +66,7 @@ notes are `available on GitHub `_. Stable Releases -^^^^^^^^^^^^^^^ +""""""""""""""" About once a year, we release a *stable release* version of LAMMPS. This is done after a "stabilization period" where we apply only bug @@ -75,7 +78,7 @@ branches are updated and two tags are applied, a ``patch_1May2014`` format and a ``stable_1May2014`` format tag. Stable Release Updates -^^^^^^^^^^^^^^^^^^^^^^ +"""""""""""""""""""""" Between *stable releases*, we collect bug fixes and updates back-ported from the *develop* branch in a branch called *maintenance*. From the From c1446ddd92882760d1478299ffea8f1be71a04c8 Mon Sep 17 00:00:00 2001 From: Axel Kohlmeyer Date: Tue, 2 Jan 2024 11:02:59 -0500 Subject: [PATCH 66/70] improve error messages --- src/compute_pair.cpp | 8 ++++---- 1 file changed, 4 insertions(+), 4 deletions(-) diff --git a/src/compute_pair.cpp b/src/compute_pair.cpp index 2788b632d2..e789adbc89 100644 --- a/src/compute_pair.cpp +++ b/src/compute_pair.cpp @@ -30,7 +30,7 @@ enum { EPAIR, EVDWL, ECOUL }; ComputePair::ComputePair(LAMMPS *lmp, int narg, char **arg) : Compute(lmp, narg, arg), pstyle(nullptr), pair(nullptr), one(nullptr) { - if (narg < 4) error->all(FLERR, "Illegal compute pair command"); + if (narg < 4) utils::missing_cmd_args(FLERR, "compute pair", error); scalar_flag = 1; extscalar = 1; @@ -63,7 +63,7 @@ ComputePair::ComputePair(LAMMPS *lmp, int narg, char **arg) : else if (strcmp(arg[iarg], "ecoul") == 0) evalue = ECOUL; else - error->all(FLERR, "Illegal compute pair command"); + error->all(FLERR, "Unknown compute pair keyword {}", arg[iarg]); ++iarg; } @@ -75,7 +75,7 @@ ComputePair::ComputePair(LAMMPS *lmp, int narg, char **arg) : pair = force->pair_match(pstyle, 1, nsub); } - if (!pair) error->all(FLERR, "Unrecognized pair style in compute pair command"); + if (!pair) error->all(FLERR, "Unrecognized pair style {} in compute pair command", pstyle); npair = pair->nextra; if (npair) { @@ -104,7 +104,7 @@ void ComputePair::init() // recheck for pair style in case it has been deleted pair = force->pair_match(pstyle, 1, nsub); - if (!pair) error->all(FLERR, "Unrecognized pair style in compute pair command"); + if (!pair) error->all(FLERR, "Unrecognized pair style {} in compute pair command", pstyle); } /* ---------------------------------------------------------------------- */ From e00fc992fcbf899cefb3c409a561ed13e03b3346 Mon Sep 17 00:00:00 2001 From: Axel Kohlmeyer Date: Fri, 22 Dec 2023 11:35:35 -0500 Subject: [PATCH 67/70] skip python tests using numpy that fail randomly on macOS --- unittest/python/CMakeLists.txt | 22 ++++++++++++++-------- 1 file changed, 14 insertions(+), 8 deletions(-) diff --git a/unittest/python/CMakeLists.txt b/unittest/python/CMakeLists.txt index b4ba281d93..f3b851620c 100644 --- a/unittest/python/CMakeLists.txt +++ b/unittest/python/CMakeLists.txt @@ -84,20 +84,26 @@ if(Python_EXECUTABLE) WORKING_DIRECTORY ${EXECUTABLE_OUTPUT_PATH}) set_tests_properties(PythonCommands PROPERTIES ENVIRONMENT "${PYTHON_TEST_ENVIRONMENT}") - add_test(NAME PythonNumpy - COMMAND ${PYTHON_TEST_RUNNER} ${CMAKE_CURRENT_SOURCE_DIR}/python-numpy.py -v - WORKING_DIRECTORY ${EXECUTABLE_OUTPUT_PATH}) - set_tests_properties(PythonNumpy PROPERTIES ENVIRONMENT "${PYTHON_TEST_ENVIRONMENT}") + # randomly failing on macOS with python 3.12 + if(NOT APPLE) + add_test(NAME PythonNumpy + COMMAND ${PYTHON_TEST_RUNNER} ${CMAKE_CURRENT_SOURCE_DIR}/python-numpy.py -v + WORKING_DIRECTORY ${EXECUTABLE_OUTPUT_PATH}) + set_tests_properties(PythonNumpy PROPERTIES ENVIRONMENT "${PYTHON_TEST_ENVIRONMENT}") + endif() add_test(NAME PythonCapabilities COMMAND ${PYTHON_TEST_RUNNER} ${CMAKE_CURRENT_SOURCE_DIR}/python-capabilities.py -v WORKING_DIRECTORY ${EXECUTABLE_OUTPUT_PATH}) set_tests_properties(PythonCapabilities PROPERTIES ENVIRONMENT "${PYTHON_TEST_ENVIRONMENT}") - add_test(NAME PythonPyLammps - COMMAND ${PYTHON_TEST_RUNNER} ${CMAKE_CURRENT_SOURCE_DIR}/python-pylammps.py -v - WORKING_DIRECTORY ${EXECUTABLE_OUTPUT_PATH}) - set_tests_properties(PythonPyLammps PROPERTIES ENVIRONMENT "${PYTHON_TEST_ENVIRONMENT}") + # randomly failing on macOS with python 3.12 + if(NOT APPLE) + add_test(NAME PythonPyLammps + COMMAND ${PYTHON_TEST_RUNNER} ${CMAKE_CURRENT_SOURCE_DIR}/python-pylammps.py -v + WORKING_DIRECTORY ${EXECUTABLE_OUTPUT_PATH}) + set_tests_properties(PythonPyLammps PROPERTIES ENVIRONMENT "${PYTHON_TEST_ENVIRONMENT}") + endif() add_test(NAME PythonFormats COMMAND ${PYTHON_TEST_RUNNER} ${CMAKE_CURRENT_SOURCE_DIR}/python-formats.py -v From 55784019f76c27ce5c3703d379439e123588530b Mon Sep 17 00:00:00 2001 From: Stan Gerald Moore Date: Wed, 3 Jan 2024 16:46:06 -0700 Subject: [PATCH 68/70] Fix CPU issue --- src/KOKKOS/pair_kokkos.h | 16 +++++++++------- 1 file changed, 9 insertions(+), 7 deletions(-) diff --git a/src/KOKKOS/pair_kokkos.h b/src/KOKKOS/pair_kokkos.h index eea2cd5316..32f50c3bb5 100644 --- a/src/KOKKOS/pair_kokkos.h +++ b/src/KOKKOS/pair_kokkos.h @@ -84,8 +84,6 @@ struct PairComputeFunctor { // typename KKDevice::value,Kokkos::MemoryTraits::value> > vatom; KKScatterView dup_vatom; - - NeighListKokkos list; PairComputeFunctor(PairStyle* c_ptr, @@ -109,13 +107,15 @@ struct PairComputeFunctor { } void contribute() { - Kokkos::Experimental::contribute(c.f, dup_f); + if constexpr (std::is_same_v,Kokkos::Experimental::ScatterDuplicated>) { + Kokkos::Experimental::contribute(c.f, dup_f); - if (c.eflag_atom) - Kokkos::Experimental::contribute(c.d_eatom, dup_eatom); + if (c.eflag_atom) + Kokkos::Experimental::contribute(c.d_eatom, dup_eatom); - if (c.vflag_atom) - Kokkos::Experimental::contribute(c.d_vatom, dup_vatom); + if (c.vflag_atom) + Kokkos::Experimental::contribute(c.d_vatom, dup_vatom); + } } // Loop over neighbors of one atom without coulomb interaction @@ -988,11 +988,13 @@ EV_FLOAT pair_compute_neighlist (PairStyle* fpair, std::enable_if_t<(NEIGHFLAG&P Kokkos::TeamPolicy > policy(num_teams,atoms_per_team,vectorsize); if (fpair->eflag || fpair->vflag) Kokkos::parallel_reduce(policy,ff,ev); else Kokkos::parallel_for(policy,ff); + ff.contribute(); } else { PairComputeFunctor ff(fpair,list); Kokkos::TeamPolicy > policy(num_teams,atoms_per_team,vectorsize); if (fpair->eflag || fpair->vflag) Kokkos::parallel_reduce(policy,ff,ev); else Kokkos::parallel_for(policy,ff); + ff.contribute(); } } else { if (fpair->atom->ntypes > MAX_TYPES_STACKPARAMS) { From 9d7582ec1bb86d0b41f9ae6f1de9e62d81e9db01 Mon Sep 17 00:00:00 2001 From: Stan Gerald Moore Date: Wed, 3 Jan 2024 16:59:11 -0700 Subject: [PATCH 69/70] Small tweak for readability --- src/KOKKOS/pair_kokkos.h | 4 +++- 1 file changed, 3 insertions(+), 1 deletion(-) diff --git a/src/KOKKOS/pair_kokkos.h b/src/KOKKOS/pair_kokkos.h index 32f50c3bb5..9521268284 100644 --- a/src/KOKKOS/pair_kokkos.h +++ b/src/KOKKOS/pair_kokkos.h @@ -107,7 +107,9 @@ struct PairComputeFunctor { } void contribute() { - if constexpr (std::is_same_v,Kokkos::Experimental::ScatterDuplicated>) { + int need_dup = std::is_same_v; + + if (need_dup) { Kokkos::Experimental::contribute(c.f, dup_f); if (c.eflag_atom) From e26a762f880964497f500434229163d5e82e674c Mon Sep 17 00:00:00 2001 From: Axel Kohlmeyer Date: Thu, 4 Jan 2024 11:21:38 -0500 Subject: [PATCH 70/70] improve compatibility of oneapi.cmake preset --- cmake/presets/oneapi.cmake | 6 +++--- 1 file changed, 3 insertions(+), 3 deletions(-) diff --git a/cmake/presets/oneapi.cmake b/cmake/presets/oneapi.cmake index 2aacf1a1f5..393d1d9b68 100644 --- a/cmake/presets/oneapi.cmake +++ b/cmake/presets/oneapi.cmake @@ -18,11 +18,11 @@ set(MPI_CXX_COMPILER "mpicxx" CACHE STRING "" FORCE) unset(HAVE_OMP_H_INCLUDE CACHE) set(OpenMP_C "icx" CACHE STRING "" FORCE) -set(OpenMP_C_FLAGS "-qopenmp -qopenmp-simd" CACHE STRING "" FORCE) +set(OpenMP_C_FLAGS "-qopenmp;-qopenmp-simd" CACHE STRING "" FORCE) set(OpenMP_C_LIB_NAMES "omp" CACHE STRING "" FORCE) set(OpenMP_CXX "icpx" CACHE STRING "" FORCE) -set(OpenMP_CXX_FLAGS "-qopenmp -qopenmp-simd" CACHE STRING "" FORCE) +set(OpenMP_CXX_FLAGS "-qopenmp;-qopenmp-simd" CACHE STRING "" FORCE) set(OpenMP_CXX_LIB_NAMES "omp" CACHE STRING "" FORCE) -set(OpenMP_Fortran_FLAGS "-qopenmp -qopenmp-simd" CACHE STRING "" FORCE) +set(OpenMP_Fortran_FLAGS "-qopenmp;-qopenmp-simd" CACHE STRING "" FORCE) set(OpenMP_omp_LIBRARY "libiomp5.so" CACHE PATH "" FORCE)