From 1792679bb849c3a9eb0b4b8351289b36135b75a3 Mon Sep 17 00:00:00 2001
From: alphataubio <alphataubio@gmail.com>
Date: Mon, 3 Jun 2024 14:28:31 -0400
Subject: [PATCH 001/169] first draft of pair style lj/spica/coul/long/kk

---
 src/KOKKOS/pair_lj_spica_coul_long_kokkos.cpp | 590 ++++++++++++++++++
 src/KOKKOS/pair_lj_spica_coul_long_kokkos.h   | 138 ++++
 2 files changed, 728 insertions(+)
 create mode 100644 src/KOKKOS/pair_lj_spica_coul_long_kokkos.cpp
 create mode 100644 src/KOKKOS/pair_lj_spica_coul_long_kokkos.h

diff --git a/src/KOKKOS/pair_lj_spica_coul_long_kokkos.cpp b/src/KOKKOS/pair_lj_spica_coul_long_kokkos.cpp
new file mode 100644
index 0000000000..e0d6542418
--- /dev/null
+++ b/src/KOKKOS/pair_lj_spica_coul_long_kokkos.cpp
@@ -0,0 +1,590 @@
+// clang-format off
+/* ----------------------------------------------------------------------
+   LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
+   https://www.lammps.org/, Sandia National Laboratories
+   LAMMPS development team: developers@lammps.org
+
+   Copyright (2003) Sandia Corporation.  Under the terms of Contract
+   DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
+   certain rights in this software.  This software is distributed under
+   the GNU General Public License.
+
+   See the README file in the top-level LAMMPS directory.
+------------------------------------------------------------------------- */
+
+#include "pair_lj_spica_coul_long_kokkos.h"
+
+#include "atom_kokkos.h"
+#include "atom_masks.h"
+//#include "comm.h"
+#include "error.h"
+#include "ewald_const.h"
+#include "force.h"
+#include "kokkos.h"
+#include "memory_kokkos.h"
+#include "neigh_list.h"
+#include "neigh_request.h"
+#include "neighbor.h"
+#include "respa.h"
+#include "update.h"
+
+#include "lj_spica_common.h"
+
+#include <cmath>
+#include <cstring>
+
+using namespace LAMMPS_NS;
+using namespace LJSPICAParms;
+
+// FIXME:
+using namespace EwaldConst;
+
+/* ---------------------------------------------------------------------- */
+
+template<class DeviceType>
+PairLJSPICACoulLongKokkos<DeviceType>::PairLJSPICACoulLongKokkos(LAMMPS *lmp) : PairLJSPICACoulLong(lmp)
+{
+  respa_enable = 0;
+
+  kokkosable = 1;
+  atomKK = (AtomKokkos *) atom;
+  execution_space = ExecutionSpaceFromDevice<DeviceType>::space;
+  datamask_read = X_MASK | F_MASK | TYPE_MASK | ENERGY_MASK | VIRIAL_MASK;
+  datamask_modify = F_MASK | ENERGY_MASK | VIRIAL_MASK;
+}
+
+/* ---------------------------------------------------------------------- */
+
+template<class DeviceType>
+PairLJSPICACoulLongKokkos<DeviceType>::~PairLJSPICACoulLongKokkos()
+{
+  if (copymode) return;
+
+  if (allocated) {
+    memoryKK->destroy_kokkos(k_eatom,eatom);
+    memoryKK->destroy_kokkos(k_vatom,vatom);
+    memoryKK->destroy_kokkos(k_cutsq,cutsq);
+    memoryKK->destroy_kokkos(k_cut_lj,cut_lj);
+    memoryKK->destroy_kokkos(k_cut_ljsq,cut_ljsq);
+  }
+}
+
+/* ---------------------------------------------------------------------- */
+
+template<class DeviceType>
+void PairLJSPICACoulLongKokkos<DeviceType>::compute(int eflag_in, int vflag_in)
+{
+  eflag = eflag_in;
+  vflag = vflag_in;
+
+
+  if (neighflag == FULL) no_virial_fdotr_compute = 1;
+
+  ev_init(eflag,vflag,0);
+
+  // reallocate per-atom arrays if necessary
+
+  if (eflag_atom) {
+    memoryKK->destroy_kokkos(k_eatom,eatom);
+    memoryKK->create_kokkos(k_eatom,eatom,maxeatom,"pair:eatom");
+    d_eatom = k_eatom.view<DeviceType>();
+  }
+  if (vflag_atom) {
+    memoryKK->destroy_kokkos(k_vatom,vatom);
+    memoryKK->create_kokkos(k_vatom,vatom,maxvatom,"pair:vatom");
+    d_vatom = k_vatom.view<DeviceType>();
+  }
+
+  atomKK->sync(execution_space,datamask_read);
+  k_cutsq.template sync<DeviceType>();
+  k_params.template sync<DeviceType>();
+  if (eflag || vflag) atomKK->modified(execution_space,datamask_modify);
+  else atomKK->modified(execution_space,F_MASK);
+
+  x = atomKK->k_x.view<DeviceType>();
+  c_x = atomKK->k_x.view<DeviceType>();
+  f = atomKK->k_f.view<DeviceType>();
+  q = atomKK->k_q.view<DeviceType>();
+  type = atomKK->k_type.view<DeviceType>();
+  nlocal = atom->nlocal;
+  nall = atom->nlocal + atom->nghost;
+  special_lj[0] = force->special_lj[0];
+  special_lj[1] = force->special_lj[1];
+  special_lj[2] = force->special_lj[2];
+  special_lj[3] = force->special_lj[3];
+  special_coul[0] = force->special_coul[0];
+  special_coul[1] = force->special_coul[1];
+  special_coul[2] = force->special_coul[2];
+  special_coul[3] = force->special_coul[3];
+  qqrd2e = force->qqrd2e;
+  newton_pair = force->newton_pair;
+
+  // loop over neighbors of my atoms
+
+  // FIXME: taken from pair_lj_charmmfsw_coul_long, is it needed ???
+  copymode = 1;
+
+  //EV_FLOAT ev = pair_compute<PairLJSPICACoulLongKokkos<DeviceType>,void >(this,(NeighListKokkos<DeviceType>*)list);
+
+  EV_FLOAT ev;
+  if (ncoultablebits)
+    ev = pair_compute<PairLJSPICACoulLongKokkos<DeviceType>,CoulLongTable<1> >
+      (this,(NeighListKokkos<DeviceType>*)list);
+  else
+    ev = pair_compute<PairLJSPICACoulLongKokkos<DeviceType>,CoulLongTable<0> >
+      (this,(NeighListKokkos<DeviceType>*)list);
+
+  if (eflag) {
+    eng_vdwl += ev.evdwl;
+    eng_coul += ev.ecoul;
+  }
+
+  if (vflag_global) {
+    virial[0] += ev.v[0];
+    virial[1] += ev.v[1];
+    virial[2] += ev.v[2];
+    virial[3] += ev.v[3];
+    virial[4] += ev.v[4];
+    virial[5] += ev.v[5];
+  }
+
+  if (eflag_atom) {
+    k_eatom.template modify<DeviceType>();
+    k_eatom.template sync<LMPHostType>();
+  }
+
+  if (vflag_atom) {
+    k_vatom.template modify<DeviceType>();
+    k_vatom.template sync<LMPHostType>();
+  }
+
+  if (vflag_fdotr) pair_virial_fdotr_compute(this);
+
+}
+
+/* ----------------------------------------------------------------------
+   compute pair force between atoms i and j
+   ---------------------------------------------------------------------- */
+
+template<class DeviceType>
+template<bool STACKPARAMS, class Specialisation>
+KOKKOS_INLINE_FUNCTION
+F_FLOAT PairLJSPICACoulLongKokkos<DeviceType>::
+compute_fpair(const F_FLOAT& rsq, const int& i, const int&j, const int& itype, const int& jtype) const {
+  (void) i;
+  (void) j;
+  const F_FLOAT r2inv = 1.0/rsq;
+  const int ljt = (STACKPARAMS?m_params[itype][jtype].lj_type:params(itype,jtype).lj_type);
+
+  const F_FLOAT lj_1 =  (STACKPARAMS?m_params[itype][jtype].lj1:params(itype,jtype).lj1);
+  const F_FLOAT lj_2 =  (STACKPARAMS?m_params[itype][jtype].lj2:params(itype,jtype).lj2);
+
+  /*if (ljt == LJ12_4) {
+
+    const F_FLOAT r4inv=r2inv*r2inv;
+    return r4inv*(lj_1*r4inv*r4inv - lj_2) * r2inv;
+
+  } else if (ljt == LJ9_6) {
+
+    const F_FLOAT r3inv = r2inv*sqrt(r2inv);
+    const F_FLOAT r6inv = r3inv*r3inv;
+    return r6inv*(lj_1*r3inv - lj_2) * r2inv;
+
+  } else if (ljt == LJ12_6) {
+
+    const double r6inv = r2inv*r2inv*r2inv;
+    return r6inv*(lj_1*r6inv - lj_2) * r2inv;
+
+  } else if (ljt == LJ12_5) {
+
+    const F_FLOAT r5inv = r2inv*r2inv*sqrt(r2inv);
+    const F_FLOAT r7inv = r5inv*r2inv;
+    return r5inv*(lj_1*r7inv - lj_2) * r2inv;
+
+  }
+  if (ljt!=LJ12_4 && ljt!=LJ9_6 && ljt!=LJ12_6 && ljt!=LJ12_5) return 0.0;*/
+  const F_FLOAT r4inv=r2inv*r2inv;
+  const F_FLOAT r6inv=r2inv*r4inv;
+  const F_FLOAT a = ljt==LJ12_4?r4inv:(ljt==LJ12_5?r4inv*sqrt(r2inv):r6inv);
+  const F_FLOAT b = ljt==LJ12_4?r4inv:(ljt==LJ9_6?1.0/sqrt(r2inv):(ljt==LJ12_5?r2inv*sqrt(r2inv):r2inv));
+  return a* ( lj_1*r6inv*b - lj_2 * r2inv);
+}
+
+
+/* ----------------------------------------------------------------------
+   compute pair potential energy between atoms i and j
+   ---------------------------------------------------------------------- */
+
+template<class DeviceType>
+template<bool STACKPARAMS, class Specialisation>
+KOKKOS_INLINE_FUNCTION
+F_FLOAT PairLJSPICACoulLongKokkos<DeviceType>::
+compute_evdwl(const F_FLOAT& rsq, const int& i, const int&j, const int& itype, const int& jtype) const {
+  (void) i;
+  (void) j;
+  const F_FLOAT r2inv = 1.0/rsq;
+  const int ljt = (STACKPARAMS?m_params[itype][jtype].lj_type:params(itype,jtype).lj_type);
+
+  const F_FLOAT lj_3 =  (STACKPARAMS?m_params[itype][jtype].lj3:params(itype,jtype).lj3);
+  const F_FLOAT lj_4 =  (STACKPARAMS?m_params[itype][jtype].lj4:params(itype,jtype).lj4);
+  const F_FLOAT offset =  (STACKPARAMS?m_params[itype][jtype].offset:params(itype,jtype).offset);
+
+  if (ljt == LJ12_4) {
+    const F_FLOAT r4inv=r2inv*r2inv;
+
+    return r4inv*(lj_3*r4inv*r4inv - lj_4) - offset;
+
+  } else if (ljt == LJ9_6) {
+    const F_FLOAT r3inv = r2inv*sqrt(r2inv);
+    const F_FLOAT r6inv = r3inv*r3inv;
+    return r6inv*(lj_3*r3inv - lj_4) - offset;
+
+  } else if (ljt == LJ12_6) {
+    const double r6inv = r2inv*r2inv*r2inv;
+    return r6inv*(lj_3*r6inv - lj_4) - offset;
+
+  } else if (ljt == LJ12_5) {
+    const F_FLOAT r5inv = r2inv*r2inv*sqrt(r2inv);
+    const F_FLOAT r7inv = r5inv*r2inv;
+    return r5inv*(lj_3*r7inv - lj_4) - offset;
+  } else
+    return 0.0;
+}
+
+/* ----------------------------------------------------------------------
+   compute coulomb pair force between atoms i and j
+------------------------------------------------------------------------- */
+
+template<class DeviceType>
+template<bool STACKPARAMS,  class Specialisation>
+KOKKOS_INLINE_FUNCTION
+F_FLOAT PairLJSPICACoulLongKokkos<DeviceType>::
+compute_fcoul(const F_FLOAT& rsq, const int& /*i*/, const int&j,
+              const int& /*itype*/, const int& /*jtype*/,
+              const F_FLOAT& factor_coul, const F_FLOAT& qtmp) const {
+
+/*
+
+        r2inv = 1.0 / rsq;
+        const int ljt = lj_type[itype][jtype];
+
+        if (rsq < cut_coulsq) {
+          if (!ncoultablebits || rsq <= tabinnersq) {
+            r = sqrt(rsq);
+            grij = g_ewald * r;
+            expm2 = exp(-grij * grij);
+            t = 1.0 / (1.0 + EWALD_P * grij);
+            erfc = t * (A1 + t * (A2 + t * (A3 + t * (A4 + t * A5)))) * expm2;
+            prefactor = qqrd2e * qtmp * q[j] / r;
+            forcecoul = prefactor * (erfc + EWALD_F * grij * expm2);
+            if (EFLAG) ecoul = prefactor * erfc;
+            if (factor_coul < 1.0) {
+              forcecoul -= (1.0 - factor_coul) * prefactor;
+              if (EFLAG) ecoul -= (1.0 - factor_coul) * prefactor;
+            }
+          } else {
+            union_int_float_t rsq_lookup;
+            rsq_lookup.f = rsq;
+            itable = rsq_lookup.i & ncoulmask;
+            itable >>= ncoulshiftbits;
+            fraction = (rsq_lookup.f - rtable[itable]) * drtable[itable];
+            table = ftable[itable] + fraction * dftable[itable];
+            forcecoul = qtmp * q[j] * table;
+            if (EFLAG) ecoul = qtmp * q[j] * (etable[itable] + fraction * detable[itable]);
+            if (factor_coul < 1.0) {
+              table = ctable[itable] + fraction * dctable[itable];
+              prefactor = qtmp * q[j] * table;
+              forcecoul -= (1.0 - factor_coul) * prefactor;
+              if (EFLAG) ecoul -= (1.0 - factor_coul) * prefactor;
+            }
+          }
+        }
+
+*/
+
+
+              
+  if (Specialisation::DoTable && rsq > tabinnersq) {
+    union_int_float_t rsq_lookup;
+    rsq_lookup.f = rsq;
+    const int itable = (rsq_lookup.i & ncoulmask) >> ncoulshiftbits;
+    const F_FLOAT fraction = (rsq_lookup.f - d_rtable[itable]) * d_drtable[itable];
+    const F_FLOAT table = d_ftable[itable] + fraction*d_dftable[itable];
+    F_FLOAT forcecoul = qtmp*q[j] * table;
+    if (factor_coul < 1.0) {
+      const F_FLOAT table = d_ctable[itable] + fraction*d_dctable[itable];
+      const F_FLOAT prefactor = qtmp*q[j] * table;
+      forcecoul -= (1.0-factor_coul)*prefactor;
+    }
+    return forcecoul/rsq;
+  } else {
+    const F_FLOAT r = sqrt(rsq);
+    const F_FLOAT grij = g_ewald * r;
+    const F_FLOAT expm2 = exp(-grij*grij);
+    const F_FLOAT t = 1.0 / (1.0 + EWALD_P*grij);
+    const F_FLOAT rinv = 1.0/r;
+    const F_FLOAT erfc = t * (A1+t*(A2+t*(A3+t*(A4+t*A5)))) * expm2;
+    const F_FLOAT prefactor = qqrd2e * qtmp*q[j]*rinv;
+    F_FLOAT forcecoul = prefactor * (erfc + EWALD_F*grij*expm2);
+    if (factor_coul < 1.0) forcecoul -= (1.0-factor_coul)*prefactor;
+
+    return forcecoul*rinv*rinv;
+  }
+}
+
+
+/* ----------------------------------------------------------------------
+   compute coulomb pair potential energy between atoms i and j
+------------------------------------------------------------------------- */
+
+template<class DeviceType>
+template<bool STACKPARAMS, class Specialisation>
+KOKKOS_INLINE_FUNCTION
+F_FLOAT PairLJSPICACoulLongKokkos<DeviceType>::
+compute_ecoul(const F_FLOAT& rsq, const int& /*i*/, const int&j,
+              const int& /*itype*/, const int& /*jtype*/, const F_FLOAT& factor_coul, const F_FLOAT& qtmp) const {
+  if (Specialisation::DoTable && rsq > tabinnersq) {
+    union_int_float_t rsq_lookup;
+    rsq_lookup.f = rsq;
+    const int itable = (rsq_lookup.i & ncoulmask) >> ncoulshiftbits;
+    const F_FLOAT fraction = (rsq_lookup.f - d_rtable[itable]) * d_drtable[itable];
+    const F_FLOAT table = d_etable[itable] + fraction*d_detable[itable];
+    F_FLOAT ecoul = qtmp*q[j] * table;
+    if (factor_coul < 1.0) {
+      const F_FLOAT table = d_ctable[itable] + fraction*d_dctable[itable];
+      const F_FLOAT prefactor = qtmp*q[j] * table;
+      ecoul -= (1.0-factor_coul)*prefactor;
+    }
+    return ecoul;
+  } else {
+    const F_FLOAT r = sqrt(rsq);
+    const F_FLOAT grij = g_ewald * r;
+    const F_FLOAT expm2 = exp(-grij*grij);
+    const F_FLOAT t = 1.0 / (1.0 + EWALD_P*grij);
+    const F_FLOAT erfc = t * (A1+t*(A2+t*(A3+t*(A4+t*A5)))) * expm2;
+    const F_FLOAT prefactor = qqrd2e * qtmp*q[j]/r;
+    F_FLOAT ecoul = prefactor * erfc;
+    if (factor_coul < 1.0) ecoul -= (1.0-factor_coul)*prefactor;
+    return ecoul;
+  }
+}
+
+
+
+/* ----------------------------------------------------------------------
+   allocate all arrays
+------------------------------------------------------------------------- */
+
+template<class DeviceType>
+void PairLJSPICACoulLongKokkos<DeviceType>::allocate()
+{
+  PairLJSPICACoulLong::allocate();
+
+  int n = atom->ntypes;
+  //memory->destroy(cutsq);
+  //memory->destroy(cut_lj);
+  //memory->destroy(cut_ljsq);
+  memoryKK->create_kokkos(k_cutsq,cutsq,n+1,n+1,"pair:cutsq");
+  memoryKK->create_kokkos(k_cut_lj,cut_lj,n+1,n+1,"pair:cut_lj");
+  memoryKK->create_kokkos(k_cut_ljsq,cut_ljsq,n+1,n+1,"pair:cut_ljsq");
+  d_cutsq = k_cutsq.template view<DeviceType>();
+  d_cut_lj = k_cut_lj.template view<DeviceType>();
+  d_cut_ljsq = k_cut_ljsq.template view<DeviceType>();
+  k_params = Kokkos::DualView<params_lj**,Kokkos::LayoutRight,DeviceType>("PairLJSPICACoulLong::params",n+1,n+1);
+  params = k_params.template view<DeviceType>();
+}
+
+/* ----------------------------------------------------------------------
+   global settings
+------------------------------------------------------------------------- */
+
+template<class DeviceType>
+void PairLJSPICACoulLongKokkos<DeviceType>::settings(int narg, char **arg)
+{
+  if (narg > 2) error->all(FLERR,"Illegal pair_style command");
+
+  PairLJSPICACoulLong::settings(1,arg);
+}
+
+
+/* ----------------------------------------------------------------------
+   init tables
+------------------------------------------------------------------------- */
+
+/*
+template<class DeviceType>
+void PairLJSPICACoulLongKokkos<DeviceType>::init_tables(double cut_coul, double *cut_respa)
+{
+  Pair::init_tables(cut_coul,cut_respa);
+
+  typedef typename ArrayTypes<DeviceType>::t_ffloat_1d table_type;
+  typedef typename ArrayTypes<LMPHostType>::t_ffloat_1d host_table_type;
+
+  int ntable = 1;
+  for (int i = 0; i < ncoultablebits; i++) ntable *= 2;
+
+
+  // Copy rtable and drtable
+  {
+  host_table_type h_table("HostTable",ntable);
+  table_type d_table("DeviceTable",ntable);
+  for (int i = 0; i < ntable; i++) {
+    h_table(i) = rtable[i];
+  }
+  Kokkos::deep_copy(d_table,h_table);
+  d_rtable = d_table;
+  }
+
+  {
+  host_table_type h_table("HostTable",ntable);
+  table_type d_table("DeviceTable",ntable);
+  for (int i = 0; i < ntable; i++) {
+    h_table(i) = drtable[i];
+  }
+  Kokkos::deep_copy(d_table,h_table);
+  d_drtable = d_table;
+  }
+
+  {
+  host_table_type h_table("HostTable",ntable);
+  table_type d_table("DeviceTable",ntable);
+
+  // Copy ftable and dftable
+  for (int i = 0; i < ntable; i++) {
+    h_table(i) = ftable[i];
+  }
+  Kokkos::deep_copy(d_table,h_table);
+  d_ftable = d_table;
+  }
+
+  {
+  host_table_type h_table("HostTable",ntable);
+  table_type d_table("DeviceTable",ntable);
+
+  for (int i = 0; i < ntable; i++) {
+    h_table(i) = dftable[i];
+  }
+  Kokkos::deep_copy(d_table,h_table);
+  d_dftable = d_table;
+  }
+
+  {
+  host_table_type h_table("HostTable",ntable);
+  table_type d_table("DeviceTable",ntable);
+
+  // Copy ctable and dctable
+  for (int i = 0; i < ntable; i++) {
+    h_table(i) = ctable[i];
+  }
+  Kokkos::deep_copy(d_table,h_table);
+  d_ctable = d_table;
+  }
+
+  {
+  host_table_type h_table("HostTable",ntable);
+  table_type d_table("DeviceTable",ntable);
+
+  for (int i = 0; i < ntable; i++) {
+    h_table(i) = dctable[i];
+  }
+  Kokkos::deep_copy(d_table,h_table);
+  d_dctable = d_table;
+  }
+
+  {
+  host_table_type h_table("HostTable",ntable);
+  table_type d_table("DeviceTable",ntable);
+
+  // Copy etable and detable
+  for (int i = 0; i < ntable; i++) {
+    h_table(i) = etable[i];
+  }
+  Kokkos::deep_copy(d_table,h_table);
+  d_etable = d_table;
+  }
+
+  {
+  host_table_type h_table("HostTable",ntable);
+  table_type d_table("DeviceTable",ntable);
+
+  for (int i = 0; i < ntable; i++) {
+    h_table(i) = detable[i];
+  }
+  Kokkos::deep_copy(d_table,h_table);
+  d_detable = d_table;
+  }
+}
+*/
+
+
+/* ----------------------------------------------------------------------
+   init specific to this pair style
+------------------------------------------------------------------------- */
+
+template<class DeviceType>
+void PairLJSPICACoulLongKokkos<DeviceType>::init_style()
+{
+  PairLJSPICACoulLong::init_style();
+
+  // error if rRESPA with inner levels
+
+  if (update->whichflag == 1 && utils::strmatch(update->integrate_style,"^respa")) {
+    int respa = 0;
+    if (((Respa *) update->integrate)->level_inner >= 0) respa = 1;
+    if (((Respa *) update->integrate)->level_middle >= 0) respa = 2;
+    if (respa)
+      error->all(FLERR,"Cannot use Kokkos pair style with rRESPA inner/middle");
+  }
+
+  // adjust neighbor list request for KOKKOS
+
+  neighflag = lmp->kokkos->neighflag;
+  auto request = neighbor->find_request(this);
+  request->set_kokkos_host(std::is_same_v<DeviceType,LMPHostType> &&
+                           !std::is_same_v<DeviceType,LMPDeviceType>);
+  request->set_kokkos_device(std::is_same_v<DeviceType,LMPDeviceType>);
+  if (neighflag == FULL) request->enable_full();
+}
+
+/* ----------------------------------------------------------------------
+   init for one type pair i,j and corresponding j,i
+------------------------------------------------------------------------- */
+
+template<class DeviceType>
+double PairLJSPICACoulLongKokkos<DeviceType>::init_one(int i, int j)
+{
+  double cutone = PairLJSPICACoulLong::init_one(i,j);
+
+  k_params.h_view(i,j).lj1 = lj1[i][j];
+  k_params.h_view(i,j).lj2 = lj2[i][j];
+  k_params.h_view(i,j).lj3 = lj3[i][j];
+  k_params.h_view(i,j).lj4 = lj4[i][j];
+  k_params.h_view(i,j).offset = offset[i][j];
+  k_params.h_view(i,j).cutsq = cutone*cutone;
+  k_params.h_view(i,j).cut_ljsq = cut_ljsq[i][j];
+  k_params.h_view(i,j).cut_coulsq = cut_coulsq[i][j];
+  k_params.h_view(i,j).lj_type = lj_type[i][j];
+  k_params.h_view(j,i) = k_params.h_view(i,j);
+  if (i<MAX_TYPES_STACKPARAMS+1 && j<MAX_TYPES_STACKPARAMS+1) {
+    m_params[i][j] = m_params[j][i] = k_params.h_view(i,j);
+    m_cutsq[j][i] = m_cutsq[i][j] = cutone*cutone;
+    m_cut_ljsq[j][i] = m_cut_ljsq[i][j] = cut_ljsq[i][j];
+    //m_cut_coulsq[j][i] = m_cut_coulsq[i][j] = cut_coulsq;
+  }
+
+  k_cutsq.h_view(i,j) = k_cutsq.h_view(j,i) = cutone*cutone;
+  k_cutsq.template modify<LMPHostType>();
+  k_params.template modify<LMPHostType>();
+
+  return cutone;
+}
+
+
+
+namespace LAMMPS_NS {
+template class PairLJSPICACoulLongKokkos<LMPDeviceType>;
+#ifdef LMP_KOKKOS_GPU
+template class PairLJSPICACoulLongKokkos<LMPHostType>;
+#endif
+}
+
diff --git a/src/KOKKOS/pair_lj_spica_coul_long_kokkos.h b/src/KOKKOS/pair_lj_spica_coul_long_kokkos.h
new file mode 100644
index 0000000000..8a57753bae
--- /dev/null
+++ b/src/KOKKOS/pair_lj_spica_coul_long_kokkos.h
@@ -0,0 +1,138 @@
+/* -*- c++ -*- ----------------------------------------------------------
+   LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
+   https://www.lammps.org/, Sandia National Laboratories
+   LAMMPS development team: developers@lammps.org
+
+   Copyright (2003) Sandia Corporation.  Under the terms of Contract
+   DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
+   certain rights in this software.  This software is distributed under
+   the GNU General Public License.
+
+   See the README file in the top-level LAMMPS directory.
+------------------------------------------------------------------------- */
+
+#ifdef PAIR_CLASS
+// clang-format off
+PairStyle(lj/spica/coul/long/kk,PairLJSPICACoulLongKokkos<LMPDeviceType>);
+PairStyle(lj/spica/coul/long/kk/device,PairLJSPICACoulLongKokkos<LMPDeviceType>);
+PairStyle(lj/spica/coul/long/kk/host,PairLJSPICACoulLongKokkos<LMPHostType>);
+PairStyle(lj/sdk/coul/long/kk,PairLJSPICACoulLongKokkos<LMPDeviceType>);
+PairStyle(lj/sdk/coul/long/kk/device,PairLJSPICACoulLongKokkos<LMPDeviceType>);
+PairStyle(lj/sdk/coul/long/kk/host,PairLJSPICACoulLongKokkos<LMPHostType>);
+// clang-format on
+#else
+
+// clang-format off
+#ifndef LMP_PAIR_LJ_SPICA_COUL_LONG_KOKKOS_H
+#define LMP_PAIR_LJ_SPICA_COUL_LONG_KOKKOS_H
+
+#include "pair_kokkos.h"
+#include "pair_lj_spica_coul_long.h"
+#include "neigh_list_kokkos.h"
+
+namespace LAMMPS_NS {
+
+template<class DeviceType>
+class PairLJSPICACoulLongKokkos : public PairLJSPICACoulLong {
+ public:
+  enum {EnabledNeighFlags=FULL|HALFTHREAD|HALF};
+  enum {COUL_FLAG=1};
+  typedef DeviceType device_type;
+  typedef ArrayTypes<DeviceType> AT;
+  PairLJSPICACoulLongKokkos(class LAMMPS *);
+  ~PairLJSPICACoulLongKokkos() override;
+
+  void compute(int, int) override;
+
+  void settings(int, char **) override;
+  void init_tables(double cut_coul, double *cut_respa) override;
+  void init_style() override;
+  double init_one(int, int) override;
+
+  struct params_lj{
+    KOKKOS_INLINE_FUNCTION
+    params_lj() {cutsq=0;cut_lj=0;cut_ljsq=0;lj1=0;lj2=0;lj3=0;lj4=0;offset=0;lj_type=0;};
+    KOKKOS_INLINE_FUNCTION
+    params_lj(int /*i*/) {cutsq=0;cut_lj=0;cut_ljsq=0;lj1=0;lj2=0;lj3=0;lj4=0;offset=0;lj_type=0;};
+    F_FLOAT cutsq,cut_lj,cut_ljsq,lj1,lj2,lj3,lj4,offset;
+    int lj_type;
+  };
+
+ protected:
+  template<bool STACKPARAMS, class Specialisation>
+  KOKKOS_INLINE_FUNCTION
+  F_FLOAT compute_fpair(const F_FLOAT& rsq, const int& i, const int&j, const int& itype, const int& jtype) const;
+
+  template<bool STACKPARAMS, class Specialisation>
+  KOKKOS_INLINE_FUNCTION
+  F_FLOAT compute_evdwl(const F_FLOAT& rsq, const int& i, const int&j, const int& itype, const int& jtype) const;
+
+  //template<bool STACKPARAMS, class Specialisation>
+  //KOKKOS_INLINE_FUNCTION
+  //F_FLOAT compute_ecoul(const F_FLOAT& /*rsq*/, const int& /*i*/, const int& /*j*/,
+  //                      const int& /*itype*/, const int& /*jtype*/) const { return 0; }
+
+  template<bool STACKPARAMS, class Specialisation>
+  KOKKOS_INLINE_FUNCTION
+  F_FLOAT compute_fcoul(const F_FLOAT& rsq, const int& i, const int&j, const int& itype,
+                        const int& jtype, const F_FLOAT& factor_coul, const F_FLOAT& qtmp) const;
+
+  template<bool STACKPARAMS, class Specialisation>
+  KOKKOS_INLINE_FUNCTION
+  F_FLOAT compute_ecoul(const F_FLOAT& rsq, const int& i, const int&j,
+                        const int& itype, const int& jtype, const F_FLOAT& factor_coul, const F_FLOAT& qtmp) const;
+
+  Kokkos::DualView<params_lj**,Kokkos::LayoutRight,DeviceType> k_params;
+  typename Kokkos::DualView<params_lj**,Kokkos::LayoutRight,DeviceType>::t_dev_const_um params;
+  params_lj m_params[MAX_TYPES_STACKPARAMS+1][MAX_TYPES_STACKPARAMS+1];  // hardwired to space for 12 atom types
+  F_FLOAT m_cutsq[MAX_TYPES_STACKPARAMS+1][MAX_TYPES_STACKPARAMS+1];
+  F_FLOAT m_cut_lj[MAX_TYPES_STACKPARAMS+1][MAX_TYPES_STACKPARAMS+1];
+  F_FLOAT m_cut_ljsq[MAX_TYPES_STACKPARAMS+1][MAX_TYPES_STACKPARAMS+1];
+  typename AT::t_x_array_randomread x;
+  typename AT::t_x_array c_x;
+  typename AT::t_f_array f;
+  typename AT::t_int_1d_randomread type;
+  typename AT::t_float_1d_randomread q;
+  
+  DAT::tdual_efloat_1d k_eatom;
+  DAT::tdual_virial_array k_vatom;
+  typename AT::t_efloat_1d d_eatom;
+  typename AT::t_virial_array d_vatom;
+
+  int newton_pair;
+  double special_lj[4];
+  double special_coul[4];
+  double qqrd2e;
+
+  typename AT::tdual_ffloat_2d k_cutsq, k_cut_lj, k_cut_ljsq;
+  typename AT::t_ffloat_2d d_cutsq, d_cut_lj, d_cut_ljsq;
+
+  typename AT::t_ffloat_1d_randomread
+    d_rtable, d_drtable, d_ftable, d_dftable,
+    d_ctable, d_dctable, d_etable, d_detable;
+
+  int neighflag;
+  int nlocal,nall,eflag,vflag;
+
+  void allocate() override;
+  friend struct PairComputeFunctor<PairLJSPICACoulLongKokkos,FULL,true,0>;
+  friend struct PairComputeFunctor<PairLJSPICACoulLongKokkos,FULL,true,1>;
+  friend struct PairComputeFunctor<PairLJSPICACoulLongKokkos,HALF,true>;
+  friend struct PairComputeFunctor<PairLJSPICACoulLongKokkos,HALFTHREAD,true>;
+  friend struct PairComputeFunctor<PairLJSPICACoulLongKokkos,FULL,false,0>;
+  friend struct PairComputeFunctor<PairLJSPICACoulLongKokkos,FULL,false,1>;
+  friend struct PairComputeFunctor<PairLJSPICACoulLongKokkos,HALF,false>;
+  friend struct PairComputeFunctor<PairLJSPICACoulLongKokkos,HALFTHREAD,false>;
+  friend EV_FLOAT pair_compute_neighlist<PairLJSPICACoulLongKokkos,FULL,0>(PairLJSPICACoulLongKokkos*,NeighListKokkos<DeviceType>*);
+  friend EV_FLOAT pair_compute_neighlist<PairLJSPICACoulLongKokkos,FULL,1>(PairLJSPICACoulLongKokkos*,NeighListKokkos<DeviceType>*);
+  friend EV_FLOAT pair_compute_neighlist<PairLJSPICACoulLongKokkos,HALF>(PairLJSPICACoulLongKokkos*,NeighListKokkos<DeviceType>*);
+  friend EV_FLOAT pair_compute_neighlist<PairLJSPICACoulLongKokkos,HALFTHREAD>(PairLJSPICACoulLongKokkos*,NeighListKokkos<DeviceType>*);
+  friend EV_FLOAT pair_compute<PairLJSPICACoulLongKokkos>(PairLJSPICACoulLongKokkos*,NeighListKokkos<DeviceType>*);
+  friend void pair_virial_fdotr_compute<PairLJSPICACoulLongKokkos>(PairLJSPICACoulLongKokkos*);
+};
+
+}
+
+#endif
+#endif
+

From b1570fc855beba285a06e53999c7bd41da970944 Mon Sep 17 00:00:00 2001
From: alphataubio <alphataubio@gmail.com>
Date: Mon, 3 Jun 2024 18:56:39 -0400
Subject: [PATCH 002/169] first draft angle_spica_kokkos based on
 angle_harmonic_kokkos

---
 src/KOKKOS/angle_spica_kokkos.cpp | 413 ++++++++++++++++++++++++++++++
 src/KOKKOS/angle_spica_kokkos.h   |  91 +++++++
 2 files changed, 504 insertions(+)
 create mode 100644 src/KOKKOS/angle_spica_kokkos.cpp
 create mode 100644 src/KOKKOS/angle_spica_kokkos.h

diff --git a/src/KOKKOS/angle_spica_kokkos.cpp b/src/KOKKOS/angle_spica_kokkos.cpp
new file mode 100644
index 0000000000..d7be418326
--- /dev/null
+++ b/src/KOKKOS/angle_spica_kokkos.cpp
@@ -0,0 +1,413 @@
+// clang-format off
+/* ----------------------------------------------------------------------
+   LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
+   https://www.lammps.org/, Sandia National Laboratories
+   LAMMPS development team: developers@lammps.org
+
+   Copyright (2003) Sandia Corporation.  Under the terms of Contract
+   DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
+   certain rights in this software.  This software is distributed under
+   the GNU General Public License.
+
+   See the README file in the top-level LAMMPS directory.
+------------------------------------------------------------------------- */
+
+/* ----------------------------------------------------------------------
+   Contributing author: Stan Moore (SNL)
+------------------------------------------------------------------------- */
+
+#include "angle_harmonic_kokkos.h"
+
+#include "atom_kokkos.h"
+#include "atom_masks.h"
+#include "comm.h"
+#include "force.h"
+#include "math_const.h"
+#include "memory_kokkos.h"
+#include "neighbor_kokkos.h"
+
+#include <cmath>
+
+using namespace LAMMPS_NS;
+using namespace MathConst;
+
+static constexpr double SMALL = 0.001;
+
+/* ---------------------------------------------------------------------- */
+
+template<class DeviceType>
+AngleHarmonicKokkos<DeviceType>::AngleHarmonicKokkos(LAMMPS *lmp) : AngleHarmonic(lmp)
+{
+  atomKK = (AtomKokkos *) atom;
+  neighborKK = (NeighborKokkos *) neighbor;
+  execution_space = ExecutionSpaceFromDevice<DeviceType>::space;
+  datamask_read = X_MASK | F_MASK | ENERGY_MASK | VIRIAL_MASK;
+  datamask_modify = F_MASK | ENERGY_MASK | VIRIAL_MASK;
+
+  centroidstressflag = CENTROID_NOTAVAIL;
+}
+
+/* ---------------------------------------------------------------------- */
+
+template<class DeviceType>
+AngleHarmonicKokkos<DeviceType>::~AngleHarmonicKokkos()
+{
+  if (!copymode) {
+    memoryKK->destroy_kokkos(k_eatom,eatom);
+    memoryKK->destroy_kokkos(k_vatom,vatom);
+  }
+}
+
+/* ---------------------------------------------------------------------- */
+
+template<class DeviceType>
+void AngleHarmonicKokkos<DeviceType>::compute(int eflag_in, int vflag_in)
+{
+  eflag = eflag_in;
+  vflag = vflag_in;
+
+  ev_init(eflag,vflag,0);
+
+  // reallocate per-atom arrays if necessary
+
+  if (eflag_atom) {
+    memoryKK->destroy_kokkos(k_eatom,eatom);
+    memoryKK->create_kokkos(k_eatom,eatom,maxeatom,"angle:eatom");
+    d_eatom = k_eatom.template view<DeviceType>();
+  }
+  if (vflag_atom) {
+    memoryKK->destroy_kokkos(k_vatom,vatom);
+    memoryKK->create_kokkos(k_vatom,vatom,maxvatom,"angle:vatom");
+    d_vatom = k_vatom.template view<DeviceType>();
+  }
+
+  //atomKK->sync(execution_space,datamask_read);
+  k_k.template sync<DeviceType>();
+  k_theta0.template sync<DeviceType>();
+  //  if (eflag || vflag) atomKK->modified(execution_space,datamask_modify);
+  //  else atomKK->modified(execution_space,F_MASK);
+
+  x = atomKK->k_x.template view<DeviceType>();
+  f = atomKK->k_f.template view<DeviceType>();
+  neighborKK->k_anglelist.template sync<DeviceType>();
+  anglelist = neighborKK->k_anglelist.template view<DeviceType>();
+  int nanglelist = neighborKK->nanglelist;
+  nlocal = atom->nlocal;
+  newton_bond = force->newton_bond;
+
+  copymode = 1;
+
+  // loop over neighbors of my atoms
+
+  EV_FLOAT ev;
+
+  if (evflag) {
+    if (newton_bond) {
+      Kokkos::parallel_reduce(Kokkos::RangePolicy<DeviceType, TagAngleHarmonicCompute<1,1> >(0,nanglelist),*this,ev);
+    } else {
+      Kokkos::parallel_reduce(Kokkos::RangePolicy<DeviceType, TagAngleHarmonicCompute<0,1> >(0,nanglelist),*this,ev);
+    }
+  } else {
+    if (newton_bond) {
+      Kokkos::parallel_for(Kokkos::RangePolicy<DeviceType, TagAngleHarmonicCompute<1,0> >(0,nanglelist),*this);
+    } else {
+      Kokkos::parallel_for(Kokkos::RangePolicy<DeviceType, TagAngleHarmonicCompute<0,0> >(0,nanglelist),*this);
+    }
+  }
+
+  if (eflag_global) energy += ev.evdwl;
+  if (vflag_global) {
+    virial[0] += ev.v[0];
+    virial[1] += ev.v[1];
+    virial[2] += ev.v[2];
+    virial[3] += ev.v[3];
+    virial[4] += ev.v[4];
+    virial[5] += ev.v[5];
+  }
+
+  if (eflag_atom) {
+    k_eatom.template modify<DeviceType>();
+    k_eatom.template sync<LMPHostType>();
+  }
+
+  if (vflag_atom) {
+    k_vatom.template modify<DeviceType>();
+    k_vatom.template sync<LMPHostType>();
+  }
+
+  copymode = 0;
+}
+
+template<class DeviceType>
+template<int NEWTON_BOND, int EVFLAG>
+KOKKOS_INLINE_FUNCTION
+void AngleHarmonicKokkos<DeviceType>::operator()(TagAngleHarmonicCompute<NEWTON_BOND,EVFLAG>, const int &n, EV_FLOAT& ev) const {
+
+  // The f array is atomic
+  Kokkos::View<F_FLOAT*[3], typename DAT::t_f_array::array_layout,typename KKDevice<DeviceType>::value,Kokkos::MemoryTraits<Kokkos::Atomic|Kokkos::Unmanaged> > a_f = f;
+
+  const int i1 = anglelist(n,0);
+  const int i2 = anglelist(n,1);
+  const int i3 = anglelist(n,2);
+  const int type = anglelist(n,3);
+
+  // 1st bond
+
+  const F_FLOAT delx1 = x(i1,0) - x(i2,0);
+  const F_FLOAT dely1 = x(i1,1) - x(i2,1);
+  const F_FLOAT delz1 = x(i1,2) - x(i2,2);
+
+  const F_FLOAT rsq1 = delx1*delx1 + dely1*dely1 + delz1*delz1;
+  const F_FLOAT r1 = sqrt(rsq1);
+
+  // 2nd bond
+
+  const F_FLOAT delx2 = x(i3,0) - x(i2,0);
+  const F_FLOAT dely2 = x(i3,1) - x(i2,1);
+  const F_FLOAT delz2 = x(i3,2) - x(i2,2);
+
+  const F_FLOAT rsq2 = delx2*delx2 + dely2*dely2 + delz2*delz2;
+  const F_FLOAT r2 = sqrt(rsq2);
+
+  // angle (cos and sin)
+
+  F_FLOAT c = delx1*delx2 + dely1*dely2 + delz1*delz2;
+  c /= r1*r2;
+
+  if (c > 1.0) c = 1.0;
+  if (c < -1.0) c = -1.0;
+
+  F_FLOAT s = sqrt(1.0 - c*c);
+  if (s < SMALL) s = SMALL;
+  s = 1.0/s;
+
+  // force & energy
+
+  const F_FLOAT dtheta = acos(c) - d_theta0[type];
+  const F_FLOAT tk = d_k[type] * dtheta;
+
+  F_FLOAT eangle = 0.0;
+  if (eflag) eangle = tk*dtheta;
+
+  const F_FLOAT a = -2.0 * tk * s;
+  const F_FLOAT a11 = a*c / rsq1;
+  const F_FLOAT a12 = -a / (r1*r2);
+  const F_FLOAT a22 = a*c / rsq2;
+
+  F_FLOAT f1[3],f3[3];
+  f1[0] = a11*delx1 + a12*delx2;
+  f1[1] = a11*dely1 + a12*dely2;
+  f1[2] = a11*delz1 + a12*delz2;
+  f3[0] = a22*delx2 + a12*delx1;
+  f3[1] = a22*dely2 + a12*dely1;
+  f3[2] = a22*delz2 + a12*delz1;
+
+  // apply force to each of 3 atoms
+
+  if (NEWTON_BOND || i1 < nlocal) {
+    a_f(i1,0) += f1[0];
+    a_f(i1,1) += f1[1];
+    a_f(i1,2) += f1[2];
+  }
+
+  if (NEWTON_BOND || i2 < nlocal) {
+    a_f(i2,0) -= f1[0] + f3[0];
+    a_f(i2,1) -= f1[1] + f3[1];
+    a_f(i2,2) -= f1[2] + f3[2];
+  }
+
+  if (NEWTON_BOND || i3 < nlocal) {
+    a_f(i3,0) += f3[0];
+    a_f(i3,1) += f3[1];
+    a_f(i3,2) += f3[2];
+  }
+
+  if (EVFLAG) ev_tally(ev,i1,i2,i3,eangle,f1,f3,
+                       delx1,dely1,delz1,delx2,dely2,delz2);
+}
+
+template<class DeviceType>
+template<int NEWTON_BOND, int EVFLAG>
+KOKKOS_INLINE_FUNCTION
+void AngleHarmonicKokkos<DeviceType>::operator()(TagAngleHarmonicCompute<NEWTON_BOND,EVFLAG>, const int &n) const {
+  EV_FLOAT ev;
+  this->template operator()<NEWTON_BOND,EVFLAG>(TagAngleHarmonicCompute<NEWTON_BOND,EVFLAG>(), n, ev);
+}
+
+/* ---------------------------------------------------------------------- */
+
+template<class DeviceType>
+void AngleHarmonicKokkos<DeviceType>::allocate()
+{
+  AngleHarmonic::allocate();
+
+  int n = atom->nangletypes;
+  k_k = typename ArrayTypes<DeviceType>::tdual_ffloat_1d("AngleHarmonic::k",n+1);
+  k_theta0 = typename ArrayTypes<DeviceType>::tdual_ffloat_1d("AngleHarmonic::theta0",n+1);
+
+  d_k = k_k.template view<DeviceType>();
+  d_theta0 = k_theta0.template view<DeviceType>();
+}
+
+/* ----------------------------------------------------------------------
+   set coeffs for one or more types
+------------------------------------------------------------------------- */
+
+template<class DeviceType>
+void AngleHarmonicKokkos<DeviceType>::coeff(int narg, char **arg)
+{
+  AngleHarmonic::coeff(narg, arg);
+
+  int n = atom->nangletypes;
+  for (int i = 1; i <= n; i++) {
+    k_k.h_view[i] = k[i];
+    k_theta0.h_view[i] = theta0[i];
+  }
+
+  k_k.template modify<LMPHostType>();
+  k_theta0.template modify<LMPHostType>();
+}
+
+/* ----------------------------------------------------------------------
+   proc 0 reads coeffs from restart file, bcasts them
+------------------------------------------------------------------------- */
+
+template<class DeviceType>
+void AngleHarmonicKokkos<DeviceType>::read_restart(FILE *fp)
+{
+  AngleHarmonic::read_restart(fp);
+
+  int n = atom->nangletypes;
+  for (int i = 1; i <= n; i++) {
+    k_k.h_view[i] = k[i];
+    k_theta0.h_view[i] = theta0[i];
+  }
+
+  k_k.template modify<LMPHostType>();
+  k_theta0.template modify<LMPHostType>();
+}
+
+/* ----------------------------------------------------------------------
+   tally energy and virial into global and per-atom accumulators
+   virial = r1F1 + r2F2 + r3F3 = (r1-r2) F1 + (r3-r2) F3 = del1*f1 + del2*f3
+------------------------------------------------------------------------- */
+
+template<class DeviceType>
+//template<int NEWTON_BOND>
+KOKKOS_INLINE_FUNCTION
+void AngleHarmonicKokkos<DeviceType>::ev_tally(EV_FLOAT &ev, const int i, const int j, const int k,
+                     F_FLOAT &eangle, F_FLOAT *f1, F_FLOAT *f3,
+                     const F_FLOAT &delx1, const F_FLOAT &dely1, const F_FLOAT &delz1,
+                     const F_FLOAT &delx2, const F_FLOAT &dely2, const F_FLOAT &delz2) const
+{
+  E_FLOAT eanglethird;
+  F_FLOAT v[6];
+
+  // The eatom and vatom arrays are atomic
+  Kokkos::View<E_FLOAT*, typename DAT::t_efloat_1d::array_layout,typename KKDevice<DeviceType>::value,Kokkos::MemoryTraits<Kokkos::Atomic|Kokkos::Unmanaged> > v_eatom = k_eatom.template view<DeviceType>();
+  Kokkos::View<F_FLOAT*[6], typename DAT::t_virial_array::array_layout,typename KKDevice<DeviceType>::value,Kokkos::MemoryTraits<Kokkos::Atomic|Kokkos::Unmanaged> > v_vatom = k_vatom.template view<DeviceType>();
+
+  if (eflag_either) {
+    if (eflag_global) {
+      if (newton_bond) ev.evdwl += eangle;
+      else {
+        eanglethird = THIRD*eangle;
+
+        if (i < nlocal) ev.evdwl += eanglethird;
+        if (j < nlocal) ev.evdwl += eanglethird;
+        if (k < nlocal) ev.evdwl += eanglethird;
+      }
+    }
+    if (eflag_atom) {
+      eanglethird = THIRD*eangle;
+
+      if (newton_bond || i < nlocal) v_eatom[i] += eanglethird;
+      if (newton_bond || j < nlocal) v_eatom[j] += eanglethird;
+      if (newton_bond || k < nlocal) v_eatom[k] += eanglethird;
+    }
+  }
+
+  if (vflag_either) {
+    v[0] = delx1*f1[0] + delx2*f3[0];
+    v[1] = dely1*f1[1] + dely2*f3[1];
+    v[2] = delz1*f1[2] + delz2*f3[2];
+    v[3] = delx1*f1[1] + delx2*f3[1];
+    v[4] = delx1*f1[2] + delx2*f3[2];
+    v[5] = dely1*f1[2] + dely2*f3[2];
+
+    if (vflag_global) {
+      if (newton_bond) {
+        ev.v[0] += v[0];
+        ev.v[1] += v[1];
+        ev.v[2] += v[2];
+        ev.v[3] += v[3];
+        ev.v[4] += v[4];
+        ev.v[5] += v[5];
+      } else {
+        if (i < nlocal) {
+          ev.v[0] += THIRD*v[0];
+          ev.v[1] += THIRD*v[1];
+          ev.v[2] += THIRD*v[2];
+          ev.v[3] += THIRD*v[3];
+          ev.v[4] += THIRD*v[4];
+          ev.v[5] += THIRD*v[5];
+        }
+        if (j < nlocal) {
+          ev.v[0] += THIRD*v[0];
+          ev.v[1] += THIRD*v[1];
+          ev.v[2] += THIRD*v[2];
+          ev.v[3] += THIRD*v[3];
+          ev.v[4] += THIRD*v[4];
+          ev.v[5] += THIRD*v[5];
+        }
+        if (k < nlocal) {
+          ev.v[0] += THIRD*v[0];
+
+          ev.v[1] += THIRD*v[1];
+          ev.v[2] += THIRD*v[2];
+          ev.v[3] += THIRD*v[3];
+          ev.v[4] += THIRD*v[4];
+          ev.v[5] += THIRD*v[5];
+        }
+      }
+    }
+
+    if (vflag_atom) {
+      if (newton_bond || i < nlocal) {
+        v_vatom(i,0) += THIRD*v[0];
+        v_vatom(i,1) += THIRD*v[1];
+        v_vatom(i,2) += THIRD*v[2];
+        v_vatom(i,3) += THIRD*v[3];
+        v_vatom(i,4) += THIRD*v[4];
+        v_vatom(i,5) += THIRD*v[5];
+      }
+      if (newton_bond || j < nlocal) {
+        v_vatom(j,0) += THIRD*v[0];
+        v_vatom(j,1) += THIRD*v[1];
+        v_vatom(j,2) += THIRD*v[2];
+        v_vatom(j,3) += THIRD*v[3];
+        v_vatom(j,4) += THIRD*v[4];
+        v_vatom(j,5) += THIRD*v[5];
+      }
+      if (newton_bond || k < nlocal) {
+        v_vatom(k,0) += THIRD*v[0];
+        v_vatom(k,1) += THIRD*v[1];
+        v_vatom(k,2) += THIRD*v[2];
+        v_vatom(k,3) += THIRD*v[3];
+        v_vatom(k,4) += THIRD*v[4];
+        v_vatom(k,5) += THIRD*v[5];
+
+      }
+    }
+  }
+}
+
+/* ---------------------------------------------------------------------- */
+
+namespace LAMMPS_NS {
+template class AngleHarmonicKokkos<LMPDeviceType>;
+#ifdef LMP_KOKKOS_GPU
+template class AngleHarmonicKokkos<LMPHostType>;
+#endif
+}
+
diff --git a/src/KOKKOS/angle_spica_kokkos.h b/src/KOKKOS/angle_spica_kokkos.h
new file mode 100644
index 0000000000..c12bba78e0
--- /dev/null
+++ b/src/KOKKOS/angle_spica_kokkos.h
@@ -0,0 +1,91 @@
+/* -*- c++ -*- ----------------------------------------------------------
+   LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
+   https://www.lammps.org/, Sandia National Laboratories
+   LAMMPS development team: developers@lammps.org
+
+   Copyright (2003) Sandia Corporation.  Under the terms of Contract
+   DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
+   certain rights in this software.  This software is distributed under
+   the GNU General Public License.
+
+   See the README file in the top-level LAMMPS directory.
+------------------------------------------------------------------------- */
+
+#ifdef ANGLE_CLASS
+// clang-format off
+AngleStyle(spica/kk,AngleHarmonicKokkos<LMPDeviceType>);
+AngleStyle(spica/kk/device,AngleHarmonicKokkos<LMPDeviceType>);
+AngleStyle(spica/kk/host,AngleHarmonicKokkos<LMPHostType>);
+// clang-format on
+#else
+
+// clang-format off
+#ifndef LMP_ANGLE_SPICA_KOKKOS_H
+#define LMP_ANGLE_SPICA_KOKKOS_H
+
+#include "angle_spica.h"
+#include "kokkos_type.h"
+
+namespace LAMMPS_NS {
+
+template<int NEWTON_BOND, int EVFLAG>
+struct TagAngleSPICACompute{};
+
+template<class DeviceType>
+class AngleSPICAKokkos : public AngleSPICA {
+
+ public:
+  typedef DeviceType device_type;
+  typedef EV_FLOAT value_type;
+
+  AngleSPICAKokkos(class LAMMPS *);
+  ~AngleSPICAKokkos() override;
+  void compute(int, int) override;
+  void coeff(int, char **) override;
+  void read_restart(FILE *) override;
+
+  template<int NEWTON_BOND, int EVFLAG>
+  KOKKOS_INLINE_FUNCTION
+  void operator()(TagAngleSPICACompute<NEWTON_BOND,EVFLAG>, const int&, EV_FLOAT&) const;
+
+  template<int NEWTON_BOND, int EVFLAG>
+  KOKKOS_INLINE_FUNCTION
+  void operator()(TagAngleSPICACompute<NEWTON_BOND,EVFLAG>, const int&) const;
+
+  //template<int NEWTON_BOND>
+  KOKKOS_INLINE_FUNCTION
+  void ev_tally(EV_FLOAT &ev, const int i, const int j, const int k,
+                     F_FLOAT &eangle, F_FLOAT *f1, F_FLOAT *f3,
+                     const F_FLOAT &delx1, const F_FLOAT &dely1, const F_FLOAT &delz1,
+                     const F_FLOAT &delx2, const F_FLOAT &dely2, const F_FLOAT &delz2) const;
+
+ protected:
+
+  class NeighborKokkos *neighborKK;
+
+  typename ArrayTypes<DeviceType>::t_x_array_randomread x;
+  typename ArrayTypes<DeviceType>::t_f_array f;
+  typename ArrayTypes<DeviceType>::t_int_2d anglelist;
+
+  typename ArrayTypes<DeviceType>::tdual_efloat_1d k_eatom;
+  typename ArrayTypes<DeviceType>::tdual_virial_array k_vatom;
+  typename ArrayTypes<DeviceType>::t_efloat_1d d_eatom;
+  typename ArrayTypes<DeviceType>::t_virial_array d_vatom;
+
+  int nlocal,newton_bond;
+  int eflag,vflag;
+
+  typename ArrayTypes<DeviceType>::tdual_ffloat_1d k_k;
+  typename ArrayTypes<DeviceType>::tdual_ffloat_1d k_theta0;
+
+  typename ArrayTypes<DeviceType>::t_ffloat_1d d_k;
+  typename ArrayTypes<DeviceType>::t_ffloat_1d d_theta0;
+
+  void allocate();
+};
+
+}
+
+#endif
+#endif
+

From cd04de58dc93779ac0fca64c003286d59e9c2945 Mon Sep 17 00:00:00 2001
From: alphataubio <alphataubio@gmail.com>
Date: Mon, 3 Jun 2024 19:07:58 -0400
Subject: [PATCH 003/169] pair_lj_spica_coul_long fixes, now passes unit test

---
 src/KOKKOS/pair_lj_spica_coul_long_kokkos.cpp | 38 ++++++-----
 src/KOKKOS/pair_lj_spica_coul_long_kokkos.h   | 66 ++++++++++++-------
 2 files changed, 62 insertions(+), 42 deletions(-)

diff --git a/src/KOKKOS/pair_lj_spica_coul_long_kokkos.cpp b/src/KOKKOS/pair_lj_spica_coul_long_kokkos.cpp
index e0d6542418..37cbe7d17f 100644
--- a/src/KOKKOS/pair_lj_spica_coul_long_kokkos.cpp
+++ b/src/KOKKOS/pair_lj_spica_coul_long_kokkos.cpp
@@ -16,7 +16,7 @@
 
 #include "atom_kokkos.h"
 #include "atom_masks.h"
-//#include "comm.h"
+#include "comm.h"
 #include "error.h"
 #include "ewald_const.h"
 #include "force.h"
@@ -35,8 +35,6 @@
 
 using namespace LAMMPS_NS;
 using namespace LJSPICAParms;
-
-// FIXME:
 using namespace EwaldConst;
 
 /* ---------------------------------------------------------------------- */
@@ -299,11 +297,8 @@ compute_fcoul(const F_FLOAT& rsq, const int& /*i*/, const int&j,
             }
           }
         }
-
 */
 
-
-              
   if (Specialisation::DoTable && rsq > tabinnersq) {
     union_int_float_t rsq_lookup;
     rsq_lookup.f = rsq;
@@ -330,6 +325,8 @@ compute_fcoul(const F_FLOAT& rsq, const int& /*i*/, const int&j,
 
     return forcecoul*rinv*rinv;
   }
+
+
 }
 
 
@@ -381,16 +378,16 @@ void PairLJSPICACoulLongKokkos<DeviceType>::allocate()
   PairLJSPICACoulLong::allocate();
 
   int n = atom->ntypes;
-  //memory->destroy(cutsq);
-  //memory->destroy(cut_lj);
-  //memory->destroy(cut_ljsq);
+
+  memory->destroy(cutsq);
   memoryKK->create_kokkos(k_cutsq,cutsq,n+1,n+1,"pair:cutsq");
-  memoryKK->create_kokkos(k_cut_lj,cut_lj,n+1,n+1,"pair:cut_lj");
-  memoryKK->create_kokkos(k_cut_ljsq,cut_ljsq,n+1,n+1,"pair:cut_ljsq");
   d_cutsq = k_cutsq.template view<DeviceType>();
-  d_cut_lj = k_cut_lj.template view<DeviceType>();
-  d_cut_ljsq = k_cut_ljsq.template view<DeviceType>();
-  k_params = Kokkos::DualView<params_lj**,Kokkos::LayoutRight,DeviceType>("PairLJSPICACoulLong::params",n+1,n+1);
+
+  d_cut_lj = typename AT::t_ffloat_2d("pair:cut_lj",n+1,n+1);
+  d_cut_ljsq = typename AT::t_ffloat_2d("pair:cut_ljsq",n+1,n+1);
+  d_cut_coulsq = typename AT::t_ffloat_2d("pair:cut_coulsq",n+1,n+1);
+
+  k_params = Kokkos::DualView<params_lj_coul**,Kokkos::LayoutRight,DeviceType>("PairLJSPICACoulLong::params",n+1,n+1);
   params = k_params.template view<DeviceType>();
 }
 
@@ -411,7 +408,7 @@ void PairLJSPICACoulLongKokkos<DeviceType>::settings(int narg, char **arg)
    init tables
 ------------------------------------------------------------------------- */
 
-/*
+
 template<class DeviceType>
 void PairLJSPICACoulLongKokkos<DeviceType>::init_tables(double cut_coul, double *cut_respa)
 {
@@ -514,7 +511,7 @@ void PairLJSPICACoulLongKokkos<DeviceType>::init_tables(double cut_coul, double
   d_detable = d_table;
   }
 }
-*/
+
 
 
 /* ----------------------------------------------------------------------
@@ -526,6 +523,9 @@ void PairLJSPICACoulLongKokkos<DeviceType>::init_style()
 {
   PairLJSPICACoulLong::init_style();
 
+  //Kokkos::deep_copy(d_cut_ljsq,cut_ljsq);
+  //Kokkos::deep_copy(d_cut_coulsq,cut_coulsq);
+
   // error if rRESPA with inner levels
 
   if (update->whichflag == 1 && utils::strmatch(update->integrate_style,"^respa")) {
@@ -561,15 +561,17 @@ double PairLJSPICACoulLongKokkos<DeviceType>::init_one(int i, int j)
   k_params.h_view(i,j).lj4 = lj4[i][j];
   k_params.h_view(i,j).offset = offset[i][j];
   k_params.h_view(i,j).cutsq = cutone*cutone;
+  k_params.h_view(i,j).cut_lj = cut_lj[i][j];
   k_params.h_view(i,j).cut_ljsq = cut_ljsq[i][j];
-  k_params.h_view(i,j).cut_coulsq = cut_coulsq[i][j];
+  k_params.h_view(i,j).cut_coulsq = cut_coulsq;
   k_params.h_view(i,j).lj_type = lj_type[i][j];
   k_params.h_view(j,i) = k_params.h_view(i,j);
   if (i<MAX_TYPES_STACKPARAMS+1 && j<MAX_TYPES_STACKPARAMS+1) {
     m_params[i][j] = m_params[j][i] = k_params.h_view(i,j);
     m_cutsq[j][i] = m_cutsq[i][j] = cutone*cutone;
+    m_cut_lj[j][i] = m_cut_lj[i][j] = cut_lj[i][j];
     m_cut_ljsq[j][i] = m_cut_ljsq[i][j] = cut_ljsq[i][j];
-    //m_cut_coulsq[j][i] = m_cut_coulsq[i][j] = cut_coulsq;
+    m_cut_coulsq[j][i] = m_cut_coulsq[i][j] = cut_coulsq;
   }
 
   k_cutsq.h_view(i,j) = k_cutsq.h_view(j,i) = cutone*cutone;
diff --git a/src/KOKKOS/pair_lj_spica_coul_long_kokkos.h b/src/KOKKOS/pair_lj_spica_coul_long_kokkos.h
index 8a57753bae..2f8fc68949 100644
--- a/src/KOKKOS/pair_lj_spica_coul_long_kokkos.h
+++ b/src/KOKKOS/pair_lj_spica_coul_long_kokkos.h
@@ -49,12 +49,12 @@ class PairLJSPICACoulLongKokkos : public PairLJSPICACoulLong {
   void init_style() override;
   double init_one(int, int) override;
 
-  struct params_lj{
+  struct params_lj_coul{
     KOKKOS_INLINE_FUNCTION
-    params_lj() {cutsq=0;cut_lj=0;cut_ljsq=0;lj1=0;lj2=0;lj3=0;lj4=0;offset=0;lj_type=0;};
+    params_lj_coul() {cutsq=0;cut_coulsq=0;cut_lj=0;cut_ljsq=0;lj1=0;lj2=0;lj3=0;lj4=0;offset=0;lj_type=0;};
     KOKKOS_INLINE_FUNCTION
-    params_lj(int /*i*/) {cutsq=0;cut_lj=0;cut_ljsq=0;lj1=0;lj2=0;lj3=0;lj4=0;offset=0;lj_type=0;};
-    F_FLOAT cutsq,cut_lj,cut_ljsq,lj1,lj2,lj3,lj4,offset;
+    params_lj_coul(int /*i*/) {cutsq=0;cut_coulsq=0;cut_lj=0;cut_ljsq=0;lj1=0;lj2=0;lj3=0;lj4=0;offset=0;lj_type=0;};
+    F_FLOAT cutsq,cut_coulsq,cut_lj,cut_ljsq,lj1,lj2,lj3,lj4,offset;
     int lj_type;
   };
 
@@ -82,12 +82,13 @@ class PairLJSPICACoulLongKokkos : public PairLJSPICACoulLong {
   F_FLOAT compute_ecoul(const F_FLOAT& rsq, const int& i, const int&j,
                         const int& itype, const int& jtype, const F_FLOAT& factor_coul, const F_FLOAT& qtmp) const;
 
-  Kokkos::DualView<params_lj**,Kokkos::LayoutRight,DeviceType> k_params;
-  typename Kokkos::DualView<params_lj**,Kokkos::LayoutRight,DeviceType>::t_dev_const_um params;
-  params_lj m_params[MAX_TYPES_STACKPARAMS+1][MAX_TYPES_STACKPARAMS+1];  // hardwired to space for 12 atom types
+  Kokkos::DualView<params_lj_coul**,Kokkos::LayoutRight,DeviceType> k_params;
+  typename Kokkos::DualView<params_lj_coul**,Kokkos::LayoutRight,DeviceType>::t_dev_const_um params;
+  params_lj_coul m_params[MAX_TYPES_STACKPARAMS+1][MAX_TYPES_STACKPARAMS+1];  // hardwired to space for 12 atom types
   F_FLOAT m_cutsq[MAX_TYPES_STACKPARAMS+1][MAX_TYPES_STACKPARAMS+1];
   F_FLOAT m_cut_lj[MAX_TYPES_STACKPARAMS+1][MAX_TYPES_STACKPARAMS+1];
   F_FLOAT m_cut_ljsq[MAX_TYPES_STACKPARAMS+1][MAX_TYPES_STACKPARAMS+1];
+  F_FLOAT m_cut_coulsq[MAX_TYPES_STACKPARAMS+1][MAX_TYPES_STACKPARAMS+1];
   typename AT::t_x_array_randomread x;
   typename AT::t_x_array c_x;
   typename AT::t_f_array f;
@@ -100,12 +101,9 @@ class PairLJSPICACoulLongKokkos : public PairLJSPICACoulLong {
   typename AT::t_virial_array d_vatom;
 
   int newton_pair;
-  double special_lj[4];
-  double special_coul[4];
-  double qqrd2e;
 
   typename AT::tdual_ffloat_2d k_cutsq, k_cut_lj, k_cut_ljsq;
-  typename AT::t_ffloat_2d d_cutsq, d_cut_lj, d_cut_ljsq;
+  typename AT::t_ffloat_2d d_cutsq, d_cut_lj, d_cut_ljsq, d_cut_coulsq;
 
   typename AT::t_ffloat_1d_randomread
     d_rtable, d_drtable, d_ftable, d_dftable,
@@ -114,20 +112,40 @@ class PairLJSPICACoulLongKokkos : public PairLJSPICACoulLong {
   int neighflag;
   int nlocal,nall,eflag,vflag;
 
+  double special_lj[4];
+  double special_coul[4];
+  double qqrd2e;
+
   void allocate() override;
-  friend struct PairComputeFunctor<PairLJSPICACoulLongKokkos,FULL,true,0>;
-  friend struct PairComputeFunctor<PairLJSPICACoulLongKokkos,FULL,true,1>;
-  friend struct PairComputeFunctor<PairLJSPICACoulLongKokkos,HALF,true>;
-  friend struct PairComputeFunctor<PairLJSPICACoulLongKokkos,HALFTHREAD,true>;
-  friend struct PairComputeFunctor<PairLJSPICACoulLongKokkos,FULL,false,0>;
-  friend struct PairComputeFunctor<PairLJSPICACoulLongKokkos,FULL,false,1>;
-  friend struct PairComputeFunctor<PairLJSPICACoulLongKokkos,HALF,false>;
-  friend struct PairComputeFunctor<PairLJSPICACoulLongKokkos,HALFTHREAD,false>;
-  friend EV_FLOAT pair_compute_neighlist<PairLJSPICACoulLongKokkos,FULL,0>(PairLJSPICACoulLongKokkos*,NeighListKokkos<DeviceType>*);
-  friend EV_FLOAT pair_compute_neighlist<PairLJSPICACoulLongKokkos,FULL,1>(PairLJSPICACoulLongKokkos*,NeighListKokkos<DeviceType>*);
-  friend EV_FLOAT pair_compute_neighlist<PairLJSPICACoulLongKokkos,HALF>(PairLJSPICACoulLongKokkos*,NeighListKokkos<DeviceType>*);
-  friend EV_FLOAT pair_compute_neighlist<PairLJSPICACoulLongKokkos,HALFTHREAD>(PairLJSPICACoulLongKokkos*,NeighListKokkos<DeviceType>*);
-  friend EV_FLOAT pair_compute<PairLJSPICACoulLongKokkos>(PairLJSPICACoulLongKokkos*,NeighListKokkos<DeviceType>*);
+  friend struct PairComputeFunctor<PairLJSPICACoulLongKokkos,FULL,true,0,CoulLongTable<1>>;
+  friend struct PairComputeFunctor<PairLJSPICACoulLongKokkos,FULL,true,1,CoulLongTable<1>>;
+  friend struct PairComputeFunctor<PairLJSPICACoulLongKokkos,HALF,true,0,CoulLongTable<1>>;
+  friend struct PairComputeFunctor<PairLJSPICACoulLongKokkos,HALFTHREAD,true,0,CoulLongTable<1>>;
+  friend struct PairComputeFunctor<PairLJSPICACoulLongKokkos,FULL,false,0,CoulLongTable<1>>;
+  friend struct PairComputeFunctor<PairLJSPICACoulLongKokkos,FULL,false,1,CoulLongTable<1>>;
+  friend struct PairComputeFunctor<PairLJSPICACoulLongKokkos,HALF,false,0,CoulLongTable<1>>;
+  friend struct PairComputeFunctor<PairLJSPICACoulLongKokkos,HALFTHREAD,false,0,CoulLongTable<1>>;
+  friend EV_FLOAT pair_compute_neighlist<PairLJSPICACoulLongKokkos,FULL,0,CoulLongTable<1>>(PairLJSPICACoulLongKokkos*,NeighListKokkos<DeviceType>*);
+  friend EV_FLOAT pair_compute_neighlist<PairLJSPICACoulLongKokkos,FULL,1,CoulLongTable<1>>(PairLJSPICACoulLongKokkos*,NeighListKokkos<DeviceType>*);
+  friend EV_FLOAT pair_compute_neighlist<PairLJSPICACoulLongKokkos,HALF,0,CoulLongTable<1>>(PairLJSPICACoulLongKokkos*,NeighListKokkos<DeviceType>*);
+  friend EV_FLOAT pair_compute_neighlist<PairLJSPICACoulLongKokkos,HALFTHREAD,0,CoulLongTable<1>>(PairLJSPICACoulLongKokkos*,NeighListKokkos<DeviceType>*);
+  friend EV_FLOAT pair_compute<PairLJSPICACoulLongKokkos,CoulLongTable<1>>(PairLJSPICACoulLongKokkos*,NeighListKokkos<DeviceType>*);
+
+  friend struct PairComputeFunctor<PairLJSPICACoulLongKokkos,FULL,true,0,CoulLongTable<0>>;
+  friend struct PairComputeFunctor<PairLJSPICACoulLongKokkos,FULL,true,1,CoulLongTable<0>>;
+  friend struct PairComputeFunctor<PairLJSPICACoulLongKokkos,HALF,true,0,CoulLongTable<0>>;
+  friend struct PairComputeFunctor<PairLJSPICACoulLongKokkos,HALFTHREAD,true,0,CoulLongTable<0>>;
+  friend struct PairComputeFunctor<PairLJSPICACoulLongKokkos,FULL,false,0,CoulLongTable<0>>;
+  friend struct PairComputeFunctor<PairLJSPICACoulLongKokkos,FULL,false,1,CoulLongTable<0>>;
+  friend struct PairComputeFunctor<PairLJSPICACoulLongKokkos,HALF,false,0,CoulLongTable<0>>;
+  friend struct PairComputeFunctor<PairLJSPICACoulLongKokkos,HALFTHREAD,false,0,CoulLongTable<0>>;
+  friend EV_FLOAT pair_compute_neighlist<PairLJSPICACoulLongKokkos,FULL,0,CoulLongTable<0>>(PairLJSPICACoulLongKokkos*,NeighListKokkos<DeviceType>*);
+  friend EV_FLOAT pair_compute_neighlist<PairLJSPICACoulLongKokkos,FULL,1,CoulLongTable<0>>(PairLJSPICACoulLongKokkos*,NeighListKokkos<DeviceType>*);
+  friend EV_FLOAT pair_compute_neighlist<PairLJSPICACoulLongKokkos,HALF,0,CoulLongTable<0>>(PairLJSPICACoulLongKokkos*,NeighListKokkos<DeviceType>*);
+  friend EV_FLOAT pair_compute_neighlist<PairLJSPICACoulLongKokkos,HALFTHREAD,0,CoulLongTable<0>>(PairLJSPICACoulLongKokkos*,NeighListKokkos<DeviceType>*);
+  friend EV_FLOAT pair_compute<PairLJSPICACoulLongKokkos,CoulLongTable<0>>(PairLJSPICACoulLongKokkos*,NeighListKokkos<DeviceType>*);
+
+  
   friend void pair_virial_fdotr_compute<PairLJSPICACoulLongKokkos>(PairLJSPICACoulLongKokkos*);
 };
 

From e42c2b7bb51daf449b5e741ab775d72a49f4ced8 Mon Sep 17 00:00:00 2001
From: alphataubio <alphataubio@gmail.com>
Date: Mon, 3 Jun 2024 19:21:15 -0400
Subject: [PATCH 004/169] more fixes

---
 src/CG-SPICA/pair_lj_spica_coul_long.cpp | 5 ++++-
 src/CG-SPICA/pair_lj_spica_coul_long.h   | 2 +-
 2 files changed, 5 insertions(+), 2 deletions(-)

diff --git a/src/CG-SPICA/pair_lj_spica_coul_long.cpp b/src/CG-SPICA/pair_lj_spica_coul_long.cpp
index 9e0d4dc276..ed6cb17e7c 100644
--- a/src/CG-SPICA/pair_lj_spica_coul_long.cpp
+++ b/src/CG-SPICA/pair_lj_spica_coul_long.cpp
@@ -55,6 +55,8 @@ PairLJSPICACoulLong::PairLJSPICACoulLong(LAMMPS *lmp) :
 
 PairLJSPICACoulLong::~PairLJSPICACoulLong()
 {
+  if (copymode) return;
+
   if (allocated) {
     memory->destroy(setflag);
     memory->destroy(lj_type);
@@ -385,7 +387,8 @@ double PairLJSPICACoulLong::init_one(int i, int j)
 
   const int ljt = lj_type[i][j];
 
-  if (ljt == LJ_NOT_SET) error->all(FLERR, "unrecognized LJ parameter flag");
+  if (ljt == LJ_NOT_SET)
+    error->all(FLERR,"unrecognized LJ parameter flag");
 
   double cut = MAX(cut_lj[i][j], cut_coul);
   cut_ljsq[i][j] = cut_lj[i][j] * cut_lj[i][j];
diff --git a/src/CG-SPICA/pair_lj_spica_coul_long.h b/src/CG-SPICA/pair_lj_spica_coul_long.h
index e6ef5ea539..48b2aaa37f 100644
--- a/src/CG-SPICA/pair_lj_spica_coul_long.h
+++ b/src/CG-SPICA/pair_lj_spica_coul_long.h
@@ -64,7 +64,7 @@ class PairLJSPICACoulLong : public Pair {
   double cut_lj_global;
   double g_ewald;
 
-  void allocate();
+  virtual void allocate();
 
  private:
   template <int EVFLAG, int EFLAG, int NEWTON_PAIR> void eval();

From 657befa9599e6fb521205d268d154cfb1e8f6923 Mon Sep 17 00:00:00 2001
From: alphataubio <alphataubio@gmail.com>
Date: Tue, 4 Jun 2024 20:24:33 -0400
Subject: [PATCH 005/169] second version angle_spica_kokkos and added
 kokkos_omp test to test_angle_style

---
 src/KOKKOS/angle_spica_kokkos.cpp          | 107 ++++++++++++++----
 src/KOKKOS/angle_spica_kokkos.h            |   6 +-
 unittest/force-styles/test_angle_style.cpp | 120 +++++++++++++++++++++
 3 files changed, 209 insertions(+), 24 deletions(-)

diff --git a/src/KOKKOS/angle_spica_kokkos.cpp b/src/KOKKOS/angle_spica_kokkos.cpp
index d7be418326..28e909eb82 100644
--- a/src/KOKKOS/angle_spica_kokkos.cpp
+++ b/src/KOKKOS/angle_spica_kokkos.cpp
@@ -13,10 +13,10 @@
 ------------------------------------------------------------------------- */
 
 /* ----------------------------------------------------------------------
-   Contributing author: Stan Moore (SNL)
+   Contributing author: Mitch Murphy (alphataubio@gmail.com)
 ------------------------------------------------------------------------- */
 
-#include "angle_harmonic_kokkos.h"
+#include "angle_spica_kokkos.h"
 
 #include "atom_kokkos.h"
 #include "atom_masks.h"
@@ -36,7 +36,7 @@ static constexpr double SMALL = 0.001;
 /* ---------------------------------------------------------------------- */
 
 template<class DeviceType>
-AngleHarmonicKokkos<DeviceType>::AngleHarmonicKokkos(LAMMPS *lmp) : AngleHarmonic(lmp)
+AngleSPICAKokkos<DeviceType>::AngleSPICAKokkos(LAMMPS *lmp) : AngleHarmonic(lmp)
 {
   atomKK = (AtomKokkos *) atom;
   neighborKK = (NeighborKokkos *) neighbor;
@@ -50,7 +50,7 @@ AngleHarmonicKokkos<DeviceType>::AngleHarmonicKokkos(LAMMPS *lmp) : AngleHarmoni
 /* ---------------------------------------------------------------------- */
 
 template<class DeviceType>
-AngleHarmonicKokkos<DeviceType>::~AngleHarmonicKokkos()
+AngleSPICAKokkos<DeviceType>::~AngleSPICAKokkos()
 {
   if (!copymode) {
     memoryKK->destroy_kokkos(k_eatom,eatom);
@@ -61,7 +61,7 @@ AngleHarmonicKokkos<DeviceType>::~AngleHarmonicKokkos()
 /* ---------------------------------------------------------------------- */
 
 template<class DeviceType>
-void AngleHarmonicKokkos<DeviceType>::compute(int eflag_in, int vflag_in)
+void AngleSPICAKokkos<DeviceType>::compute(int eflag_in, int vflag_in)
 {
   eflag = eflag_in;
   vflag = vflag_in;
@@ -141,7 +141,7 @@ void AngleHarmonicKokkos<DeviceType>::compute(int eflag_in, int vflag_in)
 template<class DeviceType>
 template<int NEWTON_BOND, int EVFLAG>
 KOKKOS_INLINE_FUNCTION
-void AngleHarmonicKokkos<DeviceType>::operator()(TagAngleHarmonicCompute<NEWTON_BOND,EVFLAG>, const int &n, EV_FLOAT& ev) const {
+void AngleSPICAKokkos<DeviceType>::operator()(TagAngleHarmonicCompute<NEWTON_BOND,EVFLAG>, const int &n, EV_FLOAT& ev) const {
 
   // The f array is atomic
   Kokkos::View<F_FLOAT*[3], typename DAT::t_f_array::array_layout,typename KKDevice<DeviceType>::value,Kokkos::MemoryTraits<Kokkos::Atomic|Kokkos::Unmanaged> > a_f = f;
@@ -180,6 +180,67 @@ void AngleHarmonicKokkos<DeviceType>::operator()(TagAngleHarmonicCompute<NEWTON_
   F_FLOAT s = sqrt(1.0 - c*c);
   if (s < SMALL) s = SMALL;
   s = 1.0/s;
+  
+  // 1-3 LJ interaction.
+  // we only want to use the repulsive part,
+  // and it can be scaled (or off).
+  // so this has to be done here and not in the
+  // general non-bonded code.
+  
+  F_FLOAT f13, e13, delx3, dely3, delz3;
+  f13 = e13 = delx3 = dely3 = delz3 = 0.0;
+  
+  if (repflag) {
+    
+    delx3 = x[i1][0] - x[i3][0];
+    dely3 = x[i1][1] - x[i3][1];
+    delz3 = x[i1][2] - x[i3][2];
+    const F_FLOAT rsq3 = delx3*delx3 + dely3*dely3 + delz3*delz3;
+    
+    const int type1 = atom->type[i1];
+    const int type3 = atom->type[i3];
+    
+    f13=0.0;
+    e13=0.0;
+    
+    if (rsq3 < rminsq[type1][type3]) {
+      const int ljt = lj_type[type1][type3];
+      const double r2inv = 1.0/rsq3;
+      
+      if (ljt == LJ12_4) {
+        const double r4inv=r2inv*r2inv;
+        
+        f13 = r4inv*(lj1[type1][type3]*r4inv*r4inv - lj2[type1][type3]);
+        if (eflag) e13 = r4inv*(lj3[type1][type3]*r4inv*r4inv - lj4[type1][type3]);
+        
+      } else if (ljt == LJ9_6) {
+        const double r3inv = r2inv*sqrt(r2inv);
+        const double r6inv = r3inv*r3inv;
+        
+        f13 = r6inv*(lj1[type1][type3]*r3inv - lj2[type1][type3]);
+        if (eflag) e13 = r6inv*(lj3[type1][type3]*r3inv - lj4[type1][type3]);
+        
+      } else if (ljt == LJ12_6) {
+        const double r6inv = r2inv*r2inv*r2inv;
+        
+        f13 = r6inv*(lj1[type1][type3]*r6inv - lj2[type1][type3]);
+        if (eflag) e13 = r6inv*(lj3[type1][type3]*r6inv - lj4[type1][type3]);
+        
+      } else if (ljt == LJ12_5) {
+        const double r5inv = r2inv*r2inv*sqrt(r2inv);
+        const double r7inv = r5inv*r2inv;
+        
+        f13 = r5inv*(lj1[type1][type3]*r7inv - lj2[type1][type3]);
+        if (eflag) e13 = r5inv*(lj3[type1][type3]*r7inv - lj4[type1][type3]);
+      }
+      
+      // make sure energy is 0.0 at the cutoff.
+      if (eflag) e13 -= emin[type1][type3];
+      
+      f13 *= r2inv;
+    }
+  }
+  
 
   // force & energy
 
@@ -205,9 +266,9 @@ void AngleHarmonicKokkos<DeviceType>::operator()(TagAngleHarmonicCompute<NEWTON_
   // apply force to each of 3 atoms
 
   if (NEWTON_BOND || i1 < nlocal) {
-    a_f(i1,0) += f1[0];
-    a_f(i1,1) += f1[1];
-    a_f(i1,2) += f1[2];
+    a_f(i1,0) += f1[0] + f13*delx3;
+    a_f(i1,1) += f1[1] + f13*dely3;
+    a_f(i1,2) += f1[2] + f13*delz3;
   }
 
   if (NEWTON_BOND || i2 < nlocal) {
@@ -217,19 +278,23 @@ void AngleHarmonicKokkos<DeviceType>::operator()(TagAngleHarmonicCompute<NEWTON_
   }
 
   if (NEWTON_BOND || i3 < nlocal) {
-    a_f(i3,0) += f3[0];
-    a_f(i3,1) += f3[1];
-    a_f(i3,2) += f3[2];
+    a_f(i3,0) += f3[0] - f13*delx3;
+    a_f(i3,1) += f3[1] - f13*dely3;
+    a_f(i3,2) += f3[2] - f13*delz3;
   }
 
-  if (EVFLAG) ev_tally(ev,i1,i2,i3,eangle,f1,f3,
-                       delx1,dely1,delz1,delx2,dely2,delz2);
+  if (EVFLAG) {
+    ev_tally(ev,i1,i2,i3,eangle,f1,f3,delx1,dely1,delz1,delx2,dely2,delz2);
+
+    if (repflag)
+      ev_tally13(i1,i3,nlocal,newton_bond,e13,f13,delx3,dely3,delz3);  
+  }
 }
 
 template<class DeviceType>
 template<int NEWTON_BOND, int EVFLAG>
 KOKKOS_INLINE_FUNCTION
-void AngleHarmonicKokkos<DeviceType>::operator()(TagAngleHarmonicCompute<NEWTON_BOND,EVFLAG>, const int &n) const {
+void AngleSPICAKokkos<DeviceType>::operator()(TagAngleHarmonicCompute<NEWTON_BOND,EVFLAG>, const int &n) const {
   EV_FLOAT ev;
   this->template operator()<NEWTON_BOND,EVFLAG>(TagAngleHarmonicCompute<NEWTON_BOND,EVFLAG>(), n, ev);
 }
@@ -237,7 +302,7 @@ void AngleHarmonicKokkos<DeviceType>::operator()(TagAngleHarmonicCompute<NEWTON_
 /* ---------------------------------------------------------------------- */
 
 template<class DeviceType>
-void AngleHarmonicKokkos<DeviceType>::allocate()
+void AngleSPICAKokkos<DeviceType>::allocate()
 {
   AngleHarmonic::allocate();
 
@@ -254,7 +319,7 @@ void AngleHarmonicKokkos<DeviceType>::allocate()
 ------------------------------------------------------------------------- */
 
 template<class DeviceType>
-void AngleHarmonicKokkos<DeviceType>::coeff(int narg, char **arg)
+void AngleSPICAKokkos<DeviceType>::coeff(int narg, char **arg)
 {
   AngleHarmonic::coeff(narg, arg);
 
@@ -273,7 +338,7 @@ void AngleHarmonicKokkos<DeviceType>::coeff(int narg, char **arg)
 ------------------------------------------------------------------------- */
 
 template<class DeviceType>
-void AngleHarmonicKokkos<DeviceType>::read_restart(FILE *fp)
+void AngleSPICAKokkos<DeviceType>::read_restart(FILE *fp)
 {
   AngleHarmonic::read_restart(fp);
 
@@ -295,7 +360,7 @@ void AngleHarmonicKokkos<DeviceType>::read_restart(FILE *fp)
 template<class DeviceType>
 //template<int NEWTON_BOND>
 KOKKOS_INLINE_FUNCTION
-void AngleHarmonicKokkos<DeviceType>::ev_tally(EV_FLOAT &ev, const int i, const int j, const int k,
+void AngleSPICAKokkos<DeviceType>::ev_tally(EV_FLOAT &ev, const int i, const int j, const int k,
                      F_FLOAT &eangle, F_FLOAT *f1, F_FLOAT *f3,
                      const F_FLOAT &delx1, const F_FLOAT &dely1, const F_FLOAT &delz1,
                      const F_FLOAT &delx2, const F_FLOAT &dely2, const F_FLOAT &delz2) const
@@ -405,9 +470,9 @@ void AngleHarmonicKokkos<DeviceType>::ev_tally(EV_FLOAT &ev, const int i, const
 /* ---------------------------------------------------------------------- */
 
 namespace LAMMPS_NS {
-template class AngleHarmonicKokkos<LMPDeviceType>;
+template class AngleSPICAKokkos<LMPDeviceType>;
 #ifdef LMP_KOKKOS_GPU
-template class AngleHarmonicKokkos<LMPHostType>;
+template class AngleSPICAKokkos<LMPHostType>;
 #endif
 }
 
diff --git a/src/KOKKOS/angle_spica_kokkos.h b/src/KOKKOS/angle_spica_kokkos.h
index c12bba78e0..925777b014 100644
--- a/src/KOKKOS/angle_spica_kokkos.h
+++ b/src/KOKKOS/angle_spica_kokkos.h
@@ -13,9 +13,9 @@
 
 #ifdef ANGLE_CLASS
 // clang-format off
-AngleStyle(spica/kk,AngleHarmonicKokkos<LMPDeviceType>);
-AngleStyle(spica/kk/device,AngleHarmonicKokkos<LMPDeviceType>);
-AngleStyle(spica/kk/host,AngleHarmonicKokkos<LMPHostType>);
+AngleStyle(spica/kk,AngleSPICAKokkos<LMPDeviceType>);
+AngleStyle(spica/kk/device,AngleSPICAKokkos<LMPDeviceType>);
+AngleStyle(spica/kk/host,AngleSPICAKokkos<LMPHostType>);
 // clang-format on
 #else
 
diff --git a/unittest/force-styles/test_angle_style.cpp b/unittest/force-styles/test_angle_style.cpp
index 010fabd6e2..ec4e6541c2 100644
--- a/unittest/force-styles/test_angle_style.cpp
+++ b/unittest/force-styles/test_angle_style.cpp
@@ -529,6 +529,126 @@ TEST(AngleStyle, omp)
     if (!verbose) ::testing::internal::GetCapturedStdout();
 };
 
+TEST(AngleStyle, kokkos_omp)
+{
+  if (!LAMMPS::is_installed_pkg("KOKKOS")) GTEST_SKIP();
+  if (test_config.skip_tests.count(test_info_->name())) GTEST_SKIP();
+  if (!Info::has_accelerator_feature("KOKKOS", "api", "openmp")) GTEST_SKIP();
+  
+  LAMMPS::argv args = {"AngleStyle", "-log", "none", "-echo", "screen", "-nocite",
+                       "-k",        "on",   "t",    "4",     "-sf",    "kk"};
+  
+  ::testing::internal::CaptureStdout();
+  LAMMPS *lmp = init_lammps(args, test_config, true);
+  
+  std::string output = ::testing::internal::GetCapturedStdout();
+  if (verbose) std::cout << output;
+  
+  if (!lmp) {
+    std::cerr << "One or more prerequisite styles with /kk suffix\n"
+    "are not available in this LAMMPS configuration:\n";
+    for (auto &prerequisite : test_config.prerequisites) {
+      std::cerr << prerequisite.first << "_style " << prerequisite.second << "\n";
+    }
+    GTEST_SKIP();
+  }
+  
+  EXPECT_THAT(output, StartsWith("LAMMPS ("));
+  EXPECT_THAT(output, HasSubstr("Loop time"));
+  
+  // abort if running in parallel and not all atoms are local
+  const int nlocal = lmp->atom->nlocal;
+  ASSERT_EQ(lmp->atom->natoms, nlocal);
+  
+  // relax error a bit for KOKKOS package
+  double epsilon = 5.0 * test_config.epsilon;
+  
+  ErrorStats stats;
+  auto angle = lmp->force->angle;
+  
+  EXPECT_FORCES("init_forces (newton on)", lmp->atom, test_config.init_forces, epsilon);
+  EXPECT_STRESS("init_stress (newton on)", angle->virial, test_config.init_stress, epsilon);
+  
+  stats.reset();
+  EXPECT_FP_LE_WITH_EPS(angle->energy, test_config.init_energy, epsilon);
+  if (print_stats) std::cerr << "init_energy stats, newton on: " << stats << std::endl;
+  
+  if (!verbose) ::testing::internal::CaptureStdout();
+  run_lammps(lmp);
+  if (!verbose) ::testing::internal::GetCapturedStdout();
+  
+  EXPECT_FORCES("run_forces (newton on)", lmp->atom, test_config.run_forces, 10 * epsilon);
+  EXPECT_STRESS("run_stress (newton on)", angle->virial, test_config.run_stress, epsilon);
+  
+  stats.reset();
+  int id        = lmp->modify->find_compute("sum");
+  double energy = lmp->modify->compute[id]->compute_scalar();
+  EXPECT_FP_LE_WITH_EPS(angle->energy, test_config.run_energy, epsilon);
+  EXPECT_FP_LE_WITH_EPS(angle->energy, energy, epsilon);
+  if (print_stats) std::cerr << "run_energy  stats, newton on: " << stats << std::endl;
+  
+  if (!verbose) ::testing::internal::CaptureStdout();
+  cleanup_lammps(lmp, test_config);
+  lmp = init_lammps(args, test_config, false);
+  if (!verbose) ::testing::internal::GetCapturedStdout();
+  
+  // skip over these tests if newton bond is forced to be on
+  if (lmp->force->newton_bond == 0) {
+    angle = lmp->force->angle;
+    
+    EXPECT_FORCES("init_forces (newton off)", lmp->atom, test_config.init_forces, epsilon);
+    EXPECT_STRESS("init_stress (newton off)", angle->virial, test_config.init_stress,
+                  2 * epsilon);
+    
+    stats.reset();
+    EXPECT_FP_LE_WITH_EPS(angle->energy, test_config.init_energy, epsilon);
+    if (print_stats) std::cerr << "init_energy stats, newton off:" << stats << std::endl;
+    
+    if (!verbose) ::testing::internal::CaptureStdout();
+    run_lammps(lmp);
+    if (!verbose) ::testing::internal::GetCapturedStdout();
+    
+    EXPECT_FORCES("run_forces (newton off)", lmp->atom, test_config.run_forces, 10 * epsilon);
+    EXPECT_STRESS("run_stress (newton off)", angle->virial, test_config.run_stress, epsilon);
+    
+    stats.reset();
+    id     = lmp->modify->find_compute("sum");
+    energy = lmp->modify->compute[id]->compute_scalar();
+    EXPECT_FP_LE_WITH_EPS(angle->energy, test_config.run_energy, epsilon);
+    EXPECT_FP_LE_WITH_EPS(angle->energy, energy, epsilon);
+    if (print_stats) std::cerr << "run_energy  stats, newton off:" << stats << std::endl;
+  }
+  
+  if (!verbose) ::testing::internal::CaptureStdout();
+  restart_lammps(lmp, test_config);
+  if (!verbose) ::testing::internal::GetCapturedStdout();
+  
+  angle = lmp->force->angle;
+  EXPECT_FORCES("restart_forces", lmp->atom, test_config.init_forces, epsilon);
+  EXPECT_STRESS("restart_stress", angle->virial, test_config.init_stress, epsilon);
+  
+  stats.reset();
+  EXPECT_FP_LE_WITH_EPS(angle->energy, test_config.init_energy, epsilon);
+  if (print_stats) std::cerr << "restart_energy stats:" << stats << std::endl;
+  
+  if (!verbose) ::testing::internal::CaptureStdout();
+  data_lammps(lmp, test_config);
+  if (!verbose) ::testing::internal::GetCapturedStdout();
+  
+  angle = lmp->force->angle;
+  EXPECT_FORCES("data_forces", lmp->atom, test_config.init_forces, epsilon);
+  EXPECT_STRESS("data_stress", angle->virial, test_config.init_stress, epsilon);
+  
+  stats.reset();
+  EXPECT_FP_LE_WITH_EPS(angle->energy, test_config.init_energy, epsilon);
+  if (print_stats) std::cerr << "data_energy stats:" << stats << std::endl;
+  
+  if (!verbose) ::testing::internal::CaptureStdout();
+  cleanup_lammps(lmp, test_config);
+  if (!verbose) ::testing::internal::GetCapturedStdout();
+};
+
+
 TEST(AngleStyle, numdiff)
 {
     if (!LAMMPS::is_installed_pkg("EXTRA-FIX")) GTEST_SKIP();

From 6bbd3be1a90eeca969a905a85630d9dc02ccffa2 Mon Sep 17 00:00:00 2001
From: alphataubio <alphataubio@gmail.com>
Date: Tue, 4 Jun 2024 20:45:47 -0400
Subject: [PATCH 006/169] fixes

---
 src/KOKKOS/angle_spica_kokkos.cpp | 26 +++++++++++++-------------
 1 file changed, 13 insertions(+), 13 deletions(-)

diff --git a/src/KOKKOS/angle_spica_kokkos.cpp b/src/KOKKOS/angle_spica_kokkos.cpp
index 28e909eb82..fbe5f75385 100644
--- a/src/KOKKOS/angle_spica_kokkos.cpp
+++ b/src/KOKKOS/angle_spica_kokkos.cpp
@@ -36,7 +36,7 @@ static constexpr double SMALL = 0.001;
 /* ---------------------------------------------------------------------- */
 
 template<class DeviceType>
-AngleSPICAKokkos<DeviceType>::AngleSPICAKokkos(LAMMPS *lmp) : AngleHarmonic(lmp)
+AngleSPICAKokkos<DeviceType>::AngleSPICAKokkos(LAMMPS *lmp) : AngleSPICA(lmp)
 {
   atomKK = (AtomKokkos *) atom;
   neighborKK = (NeighborKokkos *) neighbor;
@@ -103,15 +103,15 @@ void AngleSPICAKokkos<DeviceType>::compute(int eflag_in, int vflag_in)
 
   if (evflag) {
     if (newton_bond) {
-      Kokkos::parallel_reduce(Kokkos::RangePolicy<DeviceType, TagAngleHarmonicCompute<1,1> >(0,nanglelist),*this,ev);
+      Kokkos::parallel_reduce(Kokkos::RangePolicy<DeviceType, TagAngleSPICACompute<1,1> >(0,nanglelist),*this,ev);
     } else {
-      Kokkos::parallel_reduce(Kokkos::RangePolicy<DeviceType, TagAngleHarmonicCompute<0,1> >(0,nanglelist),*this,ev);
+      Kokkos::parallel_reduce(Kokkos::RangePolicy<DeviceType, TagAngleSPICACompute<0,1> >(0,nanglelist),*this,ev);
     }
   } else {
     if (newton_bond) {
-      Kokkos::parallel_for(Kokkos::RangePolicy<DeviceType, TagAngleHarmonicCompute<1,0> >(0,nanglelist),*this);
+      Kokkos::parallel_for(Kokkos::RangePolicy<DeviceType, TagAngleSPICACompute<1,0> >(0,nanglelist),*this);
     } else {
-      Kokkos::parallel_for(Kokkos::RangePolicy<DeviceType, TagAngleHarmonicCompute<0,0> >(0,nanglelist),*this);
+      Kokkos::parallel_for(Kokkos::RangePolicy<DeviceType, TagAngleSPICACompute<0,0> >(0,nanglelist),*this);
     }
   }
 
@@ -141,7 +141,7 @@ void AngleSPICAKokkos<DeviceType>::compute(int eflag_in, int vflag_in)
 template<class DeviceType>
 template<int NEWTON_BOND, int EVFLAG>
 KOKKOS_INLINE_FUNCTION
-void AngleSPICAKokkos<DeviceType>::operator()(TagAngleHarmonicCompute<NEWTON_BOND,EVFLAG>, const int &n, EV_FLOAT& ev) const {
+void AngleSPICAKokkos<DeviceType>::operator()(TagAngleSPICACompute<NEWTON_BOND,EVFLAG>, const int &n, EV_FLOAT& ev) const {
 
   // The f array is atomic
   Kokkos::View<F_FLOAT*[3], typename DAT::t_f_array::array_layout,typename KKDevice<DeviceType>::value,Kokkos::MemoryTraits<Kokkos::Atomic|Kokkos::Unmanaged> > a_f = f;
@@ -294,9 +294,9 @@ void AngleSPICAKokkos<DeviceType>::operator()(TagAngleHarmonicCompute<NEWTON_BON
 template<class DeviceType>
 template<int NEWTON_BOND, int EVFLAG>
 KOKKOS_INLINE_FUNCTION
-void AngleSPICAKokkos<DeviceType>::operator()(TagAngleHarmonicCompute<NEWTON_BOND,EVFLAG>, const int &n) const {
+void AngleSPICAKokkos<DeviceType>::operator()(TagAngleSPICACompute<NEWTON_BOND,EVFLAG>, const int &n) const {
   EV_FLOAT ev;
-  this->template operator()<NEWTON_BOND,EVFLAG>(TagAngleHarmonicCompute<NEWTON_BOND,EVFLAG>(), n, ev);
+  this->template operator()<NEWTON_BOND,EVFLAG>(TagAngleSPICACompute<NEWTON_BOND,EVFLAG>(), n, ev);
 }
 
 /* ---------------------------------------------------------------------- */
@@ -304,11 +304,11 @@ void AngleSPICAKokkos<DeviceType>::operator()(TagAngleHarmonicCompute<NEWTON_BON
 template<class DeviceType>
 void AngleSPICAKokkos<DeviceType>::allocate()
 {
-  AngleHarmonic::allocate();
+  AngleSPICA::allocate();
 
   int n = atom->nangletypes;
-  k_k = typename ArrayTypes<DeviceType>::tdual_ffloat_1d("AngleHarmonic::k",n+1);
-  k_theta0 = typename ArrayTypes<DeviceType>::tdual_ffloat_1d("AngleHarmonic::theta0",n+1);
+  k_k = typename ArrayTypes<DeviceType>::tdual_ffloat_1d("AngleSPICA::k",n+1);
+  k_theta0 = typename ArrayTypes<DeviceType>::tdual_ffloat_1d("AngleSPICA::theta0",n+1);
 
   d_k = k_k.template view<DeviceType>();
   d_theta0 = k_theta0.template view<DeviceType>();
@@ -321,7 +321,7 @@ void AngleSPICAKokkos<DeviceType>::allocate()
 template<class DeviceType>
 void AngleSPICAKokkos<DeviceType>::coeff(int narg, char **arg)
 {
-  AngleHarmonic::coeff(narg, arg);
+  AngleSPICA::coeff(narg, arg);
 
   int n = atom->nangletypes;
   for (int i = 1; i <= n; i++) {
@@ -340,7 +340,7 @@ void AngleSPICAKokkos<DeviceType>::coeff(int narg, char **arg)
 template<class DeviceType>
 void AngleSPICAKokkos<DeviceType>::read_restart(FILE *fp)
 {
-  AngleHarmonic::read_restart(fp);
+  AngleSPICA::read_restart(fp);
 
   int n = atom->nangletypes;
   for (int i = 1; i <= n; i++) {

From e2a819e399fa655fee693a9d652553bef35b87f3 Mon Sep 17 00:00:00 2001
From: alphataubio <alphataubio@gmail.com>
Date: Tue, 4 Jun 2024 20:53:41 -0400
Subject: [PATCH 007/169] fixes

---
 src/KOKKOS/angle_spica_kokkos.cpp | 10 +++++-----
 1 file changed, 5 insertions(+), 5 deletions(-)

diff --git a/src/KOKKOS/angle_spica_kokkos.cpp b/src/KOKKOS/angle_spica_kokkos.cpp
index fbe5f75385..9116dafe1d 100644
--- a/src/KOKKOS/angle_spica_kokkos.cpp
+++ b/src/KOKKOS/angle_spica_kokkos.cpp
@@ -192,9 +192,9 @@ void AngleSPICAKokkos<DeviceType>::operator()(TagAngleSPICACompute<NEWTON_BOND,E
   
   if (repflag) {
     
-    delx3 = x[i1][0] - x[i3][0];
-    dely3 = x[i1][1] - x[i3][1];
-    delz3 = x[i1][2] - x[i3][2];
+    delx3 = x(i1,0) - x(i3,0);
+    dely3 = x(i1,1) - x(i3,1);
+    delz3 = x(i1,2) - x(i3,2);
     const F_FLOAT rsq3 = delx3*delx3 + dely3*dely3 + delz3*delz3;
     
     const int type1 = atom->type[i1];
@@ -286,8 +286,8 @@ void AngleSPICAKokkos<DeviceType>::operator()(TagAngleSPICACompute<NEWTON_BOND,E
   if (EVFLAG) {
     ev_tally(ev,i1,i2,i3,eangle,f1,f3,delx1,dely1,delz1,delx2,dely2,delz2);
 
-    if (repflag)
-      ev_tally13(i1,i3,nlocal,newton_bond,e13,f13,delx3,dely3,delz3);  
+    //if (repflag)
+    //  ev_tally13(i1,i3,nlocal,newton_bond,e13,f13,delx3,dely3,delz3);  
   }
 }
 

From 4f128fae81938e764e23b1b571c2bfcf6cd28c9a Mon Sep 17 00:00:00 2001
From: alphataubio <alphataubio@gmail.com>
Date: Tue, 4 Jun 2024 20:58:42 -0400
Subject: [PATCH 008/169] fixes

---
 src/KOKKOS/angle_spica_kokkos.cpp | 3 +++
 1 file changed, 3 insertions(+)

diff --git a/src/KOKKOS/angle_spica_kokkos.cpp b/src/KOKKOS/angle_spica_kokkos.cpp
index 9116dafe1d..67c1c7b628 100644
--- a/src/KOKKOS/angle_spica_kokkos.cpp
+++ b/src/KOKKOS/angle_spica_kokkos.cpp
@@ -26,10 +26,13 @@
 #include "memory_kokkos.h"
 #include "neighbor_kokkos.h"
 
+#include "lj_spica_common.h"
+
 #include <cmath>
 
 using namespace LAMMPS_NS;
 using namespace MathConst;
+using namespace LJSPICAParms;
 
 static constexpr double SMALL = 0.001;
 

From 42a3c754ec90182c25961bdd1431b7ccfd568cfe Mon Sep 17 00:00:00 2001
From: alphataubio <alphataubio@gmail.com>
Date: Tue, 4 Jun 2024 21:26:58 -0400
Subject: [PATCH 009/169] fixes

---
 unittest/force-styles/test_angle_style.cpp | 2 ++
 1 file changed, 2 insertions(+)

diff --git a/unittest/force-styles/test_angle_style.cpp b/unittest/force-styles/test_angle_style.cpp
index ec4e6541c2..422253defe 100644
--- a/unittest/force-styles/test_angle_style.cpp
+++ b/unittest/force-styles/test_angle_style.cpp
@@ -138,8 +138,10 @@ LAMMPS *init_lammps(LAMMPS::argv &args, const TestConfig &cfg, const bool newton
     }
 
     command("run 0 post no");
+    command("variable write_data_pair index ii");
     command("write_restart " + cfg.basename + ".restart");
     command("write_data " + cfg.basename + ".data");
+    command("write_data " + cfg.basename + ".data pair ${write_data_pair}");
     command("write_coeff " + cfg.basename + "-coeffs.in");
 
     return lmp;

From 261f0e0bb4ebc0d6ed68df813a627181df0eab43 Mon Sep 17 00:00:00 2001
From: alphataubio <alphataubio@gmail.com>
Date: Tue, 4 Jun 2024 21:29:44 -0400
Subject: [PATCH 010/169] Update test_angle_style.cpp

---
 unittest/force-styles/test_angle_style.cpp | 1 -
 1 file changed, 1 deletion(-)

diff --git a/unittest/force-styles/test_angle_style.cpp b/unittest/force-styles/test_angle_style.cpp
index 422253defe..dbf175c801 100644
--- a/unittest/force-styles/test_angle_style.cpp
+++ b/unittest/force-styles/test_angle_style.cpp
@@ -140,7 +140,6 @@ LAMMPS *init_lammps(LAMMPS::argv &args, const TestConfig &cfg, const bool newton
     command("run 0 post no");
     command("variable write_data_pair index ii");
     command("write_restart " + cfg.basename + ".restart");
-    command("write_data " + cfg.basename + ".data");
     command("write_data " + cfg.basename + ".data pair ${write_data_pair}");
     command("write_coeff " + cfg.basename + "-coeffs.in");
 

From a093ddf3fdde4a117cbdf260966ce28765263253 Mon Sep 17 00:00:00 2001
From: alphataubio <alphataubio@gmail.com>
Date: Tue, 4 Jun 2024 22:20:27 -0400
Subject: [PATCH 011/169] fixes

---
 src/KOKKOS/angle_spica_kokkos.cpp | 8 +++++++-
 src/KOKKOS/angle_spica_kokkos.h   | 6 ++++--
 2 files changed, 11 insertions(+), 3 deletions(-)

diff --git a/src/KOKKOS/angle_spica_kokkos.cpp b/src/KOKKOS/angle_spica_kokkos.cpp
index 67c1c7b628..5d2813545b 100644
--- a/src/KOKKOS/angle_spica_kokkos.cpp
+++ b/src/KOKKOS/angle_spica_kokkos.cpp
@@ -312,9 +312,11 @@ void AngleSPICAKokkos<DeviceType>::allocate()
   int n = atom->nangletypes;
   k_k = typename ArrayTypes<DeviceType>::tdual_ffloat_1d("AngleSPICA::k",n+1);
   k_theta0 = typename ArrayTypes<DeviceType>::tdual_ffloat_1d("AngleSPICA::theta0",n+1);
-
+  k_repscale = typename ArrayTypes<DeviceType>::tdual_ffloat_1d("AngleSPICA::repscale",n+1);
+  
   d_k = k_k.template view<DeviceType>();
   d_theta0 = k_theta0.template view<DeviceType>();
+  d_repscale = k_repscale.template view<DeviceType>();
 }
 
 /* ----------------------------------------------------------------------
@@ -330,10 +332,12 @@ void AngleSPICAKokkos<DeviceType>::coeff(int narg, char **arg)
   for (int i = 1; i <= n; i++) {
     k_k.h_view[i] = k[i];
     k_theta0.h_view[i] = theta0[i];
+    k_repscale.h_view[i] = repscale[i];
   }
 
   k_k.template modify<LMPHostType>();
   k_theta0.template modify<LMPHostType>();
+  k_repscale.template modify<LMPHostType>();
 }
 
 /* ----------------------------------------------------------------------
@@ -349,10 +353,12 @@ void AngleSPICAKokkos<DeviceType>::read_restart(FILE *fp)
   for (int i = 1; i <= n; i++) {
     k_k.h_view[i] = k[i];
     k_theta0.h_view[i] = theta0[i];
+    k_repscale.h_view[i] = repscale[i];
   }
 
   k_k.template modify<LMPHostType>();
   k_theta0.template modify<LMPHostType>();
+  k_repscale.template modify<LMPHostType>();
 }
 
 /* ----------------------------------------------------------------------
diff --git a/src/KOKKOS/angle_spica_kokkos.h b/src/KOKKOS/angle_spica_kokkos.h
index 925777b014..da1264551e 100644
--- a/src/KOKKOS/angle_spica_kokkos.h
+++ b/src/KOKKOS/angle_spica_kokkos.h
@@ -77,10 +77,12 @@ class AngleSPICAKokkos : public AngleSPICA {
 
   typename ArrayTypes<DeviceType>::tdual_ffloat_1d k_k;
   typename ArrayTypes<DeviceType>::tdual_ffloat_1d k_theta0;
-
+  typename ArrayTypes<DeviceType>::tdual_ffloat_1d k_repscale;
+  
   typename ArrayTypes<DeviceType>::t_ffloat_1d d_k;
   typename ArrayTypes<DeviceType>::t_ffloat_1d d_theta0;
-
+  typename ArrayTypes<DeviceType>::t_ffloat_1d d_repscale;
+  
   void allocate();
 };
 

From e7581af0f531191eedd0658ee56344f877b5abd3 Mon Sep 17 00:00:00 2001
From: alphataubio <alphataubio@gmail.com>
Date: Tue, 4 Jun 2024 22:43:53 -0400
Subject: [PATCH 012/169] fixes

---
 src/KOKKOS/angle_spica_kokkos.cpp | 6 ++++++
 src/KOKKOS/angle_spica_kokkos.h   | 2 ++
 2 files changed, 8 insertions(+)

diff --git a/src/KOKKOS/angle_spica_kokkos.cpp b/src/KOKKOS/angle_spica_kokkos.cpp
index 5d2813545b..06a3b6de2e 100644
--- a/src/KOKKOS/angle_spica_kokkos.cpp
+++ b/src/KOKKOS/angle_spica_kokkos.cpp
@@ -313,10 +313,12 @@ void AngleSPICAKokkos<DeviceType>::allocate()
   k_k = typename ArrayTypes<DeviceType>::tdual_ffloat_1d("AngleSPICA::k",n+1);
   k_theta0 = typename ArrayTypes<DeviceType>::tdual_ffloat_1d("AngleSPICA::theta0",n+1);
   k_repscale = typename ArrayTypes<DeviceType>::tdual_ffloat_1d("AngleSPICA::repscale",n+1);
+  k_setflag = typename ArrayTypes<DeviceType>::tdual_int_1d("AngleSPICA::setflag",n+1);
   
   d_k = k_k.template view<DeviceType>();
   d_theta0 = k_theta0.template view<DeviceType>();
   d_repscale = k_repscale.template view<DeviceType>();
+  d_setflag = k_setflag.template view<DeviceType>();
 }
 
 /* ----------------------------------------------------------------------
@@ -333,11 +335,13 @@ void AngleSPICAKokkos<DeviceType>::coeff(int narg, char **arg)
     k_k.h_view[i] = k[i];
     k_theta0.h_view[i] = theta0[i];
     k_repscale.h_view[i] = repscale[i];
+    k_setflag.h_view[i] = setflag[i];
   }
 
   k_k.template modify<LMPHostType>();
   k_theta0.template modify<LMPHostType>();
   k_repscale.template modify<LMPHostType>();
+  k_setflag.template modify<LMPHostType>();
 }
 
 /* ----------------------------------------------------------------------
@@ -354,11 +358,13 @@ void AngleSPICAKokkos<DeviceType>::read_restart(FILE *fp)
     k_k.h_view[i] = k[i];
     k_theta0.h_view[i] = theta0[i];
     k_repscale.h_view[i] = repscale[i];
+    k_setflag.h_view[i] = setflag[i];
   }
 
   k_k.template modify<LMPHostType>();
   k_theta0.template modify<LMPHostType>();
   k_repscale.template modify<LMPHostType>();
+  k_setflag.template modify<LMPHostType>();
 }
 
 /* ----------------------------------------------------------------------
diff --git a/src/KOKKOS/angle_spica_kokkos.h b/src/KOKKOS/angle_spica_kokkos.h
index da1264551e..b3d6f7b9e2 100644
--- a/src/KOKKOS/angle_spica_kokkos.h
+++ b/src/KOKKOS/angle_spica_kokkos.h
@@ -78,10 +78,12 @@ class AngleSPICAKokkos : public AngleSPICA {
   typename ArrayTypes<DeviceType>::tdual_ffloat_1d k_k;
   typename ArrayTypes<DeviceType>::tdual_ffloat_1d k_theta0;
   typename ArrayTypes<DeviceType>::tdual_ffloat_1d k_repscale;
+  typename ArrayTypes<DeviceType>::tdual_int_1d k_setflag;
   
   typename ArrayTypes<DeviceType>::t_ffloat_1d d_k;
   typename ArrayTypes<DeviceType>::t_ffloat_1d d_theta0;
   typename ArrayTypes<DeviceType>::t_ffloat_1d d_repscale;
+  typename ArrayTypes<DeviceType>::t_int_1d d_setflag;
   
   void allocate();
 };

From 860c190712f298f335108bd3878e719286dc7da6 Mon Sep 17 00:00:00 2001
From: alphataubio <alphataubio@gmail.com>
Date: Tue, 4 Jun 2024 22:56:09 -0400
Subject: [PATCH 013/169] fixes

---
 src/CG-SPICA/angle_spica.h      | 2 +-
 src/KOKKOS/angle_spica_kokkos.h | 2 +-
 2 files changed, 2 insertions(+), 2 deletions(-)

diff --git a/src/CG-SPICA/angle_spica.h b/src/CG-SPICA/angle_spica.h
index f0085fe2fd..539512c0e9 100644
--- a/src/CG-SPICA/angle_spica.h
+++ b/src/CG-SPICA/angle_spica.h
@@ -52,7 +52,7 @@ class AngleSPICA : public Angle {
 
   void ev_tally13(int, int, int, int, double, double, double, double, double);
 
-  void allocate();
+  virtual void allocate();
 };
 
 }    // namespace LAMMPS_NS
diff --git a/src/KOKKOS/angle_spica_kokkos.h b/src/KOKKOS/angle_spica_kokkos.h
index b3d6f7b9e2..d35a877122 100644
--- a/src/KOKKOS/angle_spica_kokkos.h
+++ b/src/KOKKOS/angle_spica_kokkos.h
@@ -85,7 +85,7 @@ class AngleSPICAKokkos : public AngleSPICA {
   typename ArrayTypes<DeviceType>::t_ffloat_1d d_repscale;
   typename ArrayTypes<DeviceType>::t_int_1d d_setflag;
   
-  void allocate();
+  void allocate() override;
 };
 
 }

From 7990da4ee8f1e712f82499bfd63f92a09f25eccb Mon Sep 17 00:00:00 2001
From: alphataubio <alphataubio@gmail.com>
Date: Tue, 4 Jun 2024 23:00:17 -0400
Subject: [PATCH 014/169] Update angle_spica.cpp

---
 src/CG-SPICA/angle_spica.cpp | 2 +-
 1 file changed, 1 insertion(+), 1 deletion(-)

diff --git a/src/CG-SPICA/angle_spica.cpp b/src/CG-SPICA/angle_spica.cpp
index 45b28d812a..bf86a6ec45 100644
--- a/src/CG-SPICA/angle_spica.cpp
+++ b/src/CG-SPICA/angle_spica.cpp
@@ -54,7 +54,7 @@ AngleSPICA::AngleSPICA(LAMMPS *lmp) :
 
 AngleSPICA::~AngleSPICA()
 {
-  if (allocated) {
+  if (allocated && !copymode) {
     memory->destroy(setflag);
     memory->destroy(k);
     memory->destroy(theta0);

From 43d94985fa8eac88089f3ab1cf735e5cb748aef4 Mon Sep 17 00:00:00 2001
From: alphataubio <alphataubio@gmail.com>
Date: Wed, 5 Jun 2024 19:13:16 -0400
Subject: [PATCH 015/169] angle-spica.yaml using in.spica and data.spica

 in.spica and data.spica based on  in.fourmol and data.fourmol with pair style lj_spica instead of pair style zero
---
 unittest/force-styles/test_angle_style.cpp   |   3 +
 unittest/force-styles/tests/angle-spica.yaml |  87 +++++++
 unittest/force-styles/tests/data.spica       | 233 +++++++++++++++++++
 unittest/force-styles/tests/in.spica         |  32 +++
 4 files changed, 355 insertions(+)
 create mode 100644 unittest/force-styles/tests/angle-spica.yaml
 create mode 100644 unittest/force-styles/tests/data.spica
 create mode 100644 unittest/force-styles/tests/in.spica

diff --git a/unittest/force-styles/test_angle_style.cpp b/unittest/force-styles/test_angle_style.cpp
index dbf175c801..47c475e884 100644
--- a/unittest/force-styles/test_angle_style.cpp
+++ b/unittest/force-styles/test_angle_style.cpp
@@ -706,6 +706,9 @@ TEST(AngleStyle, numdiff)
 TEST(AngleStyle, single)
 {
     if (test_config.skip_tests.count(test_info_->name())) GTEST_SKIP();
+    
+    // angle-spica test not compatible with pair zero
+    if (utils::strmatch(test_config.angle_style, "^spica")) GTEST_SKIP();
 
     LAMMPS::argv args = {"AngleStyle", "-log", "none", "-echo", "screen", "-nocite"};
 
diff --git a/unittest/force-styles/tests/angle-spica.yaml b/unittest/force-styles/tests/angle-spica.yaml
new file mode 100644
index 0000000000..7654be0345
--- /dev/null
+++ b/unittest/force-styles/tests/angle-spica.yaml
@@ -0,0 +1,87 @@
+---
+lammps_version: 7 Feb 2024
+tags: generated
+date_generated: Wed Jun  5 18:31:11 2024
+epsilon: 1e-12
+skip_tests:
+prerequisites: ! |
+  atom full
+  angle spica
+  pair lj/spica
+pre_commands: ! |
+  variable write_data_pair index ij
+post_commands: ! |
+  pair_style lj/spica 8.0
+input_file: in.spica
+angle_style: spica
+angle_coeff: ! "1  33.5 110.1 \n2  46.1 111.3 \n3  40.0 120.0 \n4  33.0 108.5 \n"
+equilibrium: 4 1.9216075064457565 1.9425514574696887 2.0943951023931953 1.8936822384138474
+extract: ! ""
+natoms: 29
+init_energy: 38.36438529349082
+init_stress: ! |2-
+   6.2288484633192937e+01 -2.4958587357033732e+01  1.5261156310077459e+02  2.7527094178009044e+01  4.2708401447133369e+01 -2.5265950282815652e+01
+init_forces: ! |2
+    1  1.7230431704651284e+01  4.0071311825737794e+01  2.5153895595391262e+01
+    2  1.4681450443715043e+01  9.4049099264163125e+00 -2.0102364558934152e+01
+    3 -1.9308548347980725e+01 -2.8460741684874360e+01  6.4339170989100403e+00
+    4 -5.2290857572683347e+00 -9.4927850504411957e+00  1.8003472602849664e+00
+    5 -1.6382493884699279e+01 -1.4784175400797803e+01 -6.1931262199840624e+00
+    6 -5.4493064751680564e+01  7.5613258287794565e+01  6.9941734306087866e+01
+    7 -4.7395486031142198e+01  3.7640428970968820e+00 -2.4566126298992822e+02
+    8  4.8960191044380039e+01 -4.5712855041323763e+01  1.9415466008820243e+02
+    9 -8.3924213860655783e+00  2.4590103192063562e+01  3.2878160380265854e+01
+   10  6.8038129570966305e+01 -4.6569300903873433e+01 -7.6671701712056688e+01
+   11 -2.1258622382772373e+01 -7.4008599257925383e+00  8.3610564111488799e+00
+   12  5.9901920466154710e+00 -3.0542621446562030e+00 -7.5713636171526382e+00
+   13  1.4189850824692691e+00  1.0835451791895949e+00  4.9993493214959894e-01
+   14  1.1355220599075533e+01  2.4997321466757656e+00 -5.2256561116849181e+00
+   15  1.3933035015335755e+00 -2.0786326583247088e+00  8.7283364302611144e+00
+   16  4.5875574605935235e+01 -2.7754880718666161e+01 -1.0582764215323260e+02
+   17 -4.2451226361036497e+01  2.8306085448648393e+01  1.1928362036932688e+02
+   18  5.2926497658556788e-02  7.0441277800577096e-01 -2.9584690206819020e+00
+   19 -8.6276212064612834e-01 -1.0756990560638664e+00  1.2826229074637665e+00
+   20  7.9148971075772434e-01  3.3735689913016514e-01  1.7102043999486722e+00
+   21 -5.9956840446092086e+00 -6.6440354071373493e+00  1.8013592125677949e+01
+   22 -1.4065918957775763e+01 -4.6031498182035513e+00 -1.5782854315475038e+01
+   23  2.0049558879496164e+01  1.1260925334020174e+01 -2.2177902350101499e+00
+   24  3.2508269160599186e+00 -1.9979416528015960e+01  1.0409971951734974e+01
+   25 -1.6060493526274090e+01  9.4218054960789366e-01 -1.2854339891002313e+01
+   26  1.2797730884335980e+01  1.9024610945429981e+01  2.4201678955447798e+00
+   27  5.3169168679178105e+00 -2.2776165356368182e+01  9.1726846500285717e+00
+   28 -1.9217628865768805e+01  7.5096140408582208e+00 -1.2798872429928149e+01
+   29  1.3910508062151619e+01  1.5274870243863951e+01  3.6205364526432242e+00
+run_energy: 38.176417113761396
+run_stress: ! |2-
+   6.1357382915550481e+01 -2.4715660959892247e+01  1.5186466302604836e+02  2.7218614858138846e+01  4.2112515489269541e+01 -2.5607593286714120e+01
+run_forces: ! |2
+    1  1.7145760907927180e+01  4.0174672565571342e+01  2.5205552180237635e+01
+    2  1.4615170171901832e+01  9.2708448155131897e+00 -2.0078351161345097e+01
+    3 -1.9027637897644411e+01 -2.8642960432918144e+01  6.2314807077302952e+00
+    4 -5.2736618463889080e+00 -9.3424901289763778e+00  1.9422015848783882e+00
+    5 -1.6468832074580213e+01 -1.4729606520686309e+01 -6.2023333708615995e+00
+    6 -5.3718294227422540e+01  7.4801671388546964e+01  6.8368190594240389e+01
+    7 -4.7118098933035071e+01  3.8739803262288781e+00 -2.4290995583077535e+02
+    8  4.7876325968669121e+01 -4.4923173742504034e+01  1.9297993934786507e+02
+    9 -8.3824572561250399e+00  2.4542635562122975e+01  3.2839238074098198e+01
+   10  6.8198580866574645e+01 -4.6830380612887495e+01 -7.6629764788623447e+01
+   11 -2.1232237676690062e+01 -7.3683045541850962e+00  8.3643364257797792e+00
+   12  5.6908584692226185e+00 -2.9956405260312478e+00 -7.3282063658600993e+00
+   13  1.3684378256951288e+00  9.7105537426706034e-01  5.7801503997630133e-01
+   14  1.1379285236061559e+01  2.6704814459393837e+00 -5.2142720262734468e+00
+   15  1.5246096380310767e+00 -1.9886210527177606e+00  8.4529064022347313e+00
+   16  4.5766629638536287e+01 -2.7729192853260034e+01 -1.0555847936417963e+02
+   17 -4.2311907917867423e+01  2.8269504758036135e+01  1.1894203420097222e+02
+   18  4.5978604531469895e-02  6.0605282956542328e-01 -2.5489959663795330e+00
+   19 -7.4282409641952973e-01 -9.2821937232343465e-01  1.1099668747784261e+00
+   20  6.7850316938866917e-01  2.8824602749664086e-01  1.4733945401265087e+00
+   21 -6.1707359561298754e+00 -6.7761831890615607e+00  1.8428059527969836e+01
+   22 -1.3998960882672469e+01 -4.5334962854737153e+00 -1.5964259983712697e+01
+   23  2.0157648747423554e+01  1.1323428247127397e+01 -2.4508469770619676e+00
+   24  3.5283602170234043e+00 -2.0588385440875950e+01  1.0846305899711011e+01
+   25 -1.6431076320543696e+01  1.1358029038847810e+00 -1.3239288833419160e+01
+   26  1.2890779580326928e+01  1.9439960296533382e+01  2.3687830191265684e+00
+   27  5.4188347979018312e+00 -2.2961492507008920e+01  9.2221110477962096e+00
+   28 -1.9337322641186159e+01  7.5984768842531718e+00 -1.2868573316667142e+01
+   29  1.3928283887490117e+01  1.5371333793823325e+01  3.6408125176375652e+00
+...
diff --git a/unittest/force-styles/tests/data.spica b/unittest/force-styles/tests/data.spica
new file mode 100644
index 0000000000..33b8c21ae7
--- /dev/null
+++ b/unittest/force-styles/tests/data.spica
@@ -0,0 +1,233 @@
+LAMMPS data file via write_data, version 5 May 2020, timestep = 0
+
+29 atoms
+5 atom types
+24 bonds
+5 bond types
+30 angles
+4 angle types
+31 dihedrals
+5 dihedral types
+2 impropers
+2 improper types
+
+ -6.024572 8.975428  xlo xhi
+ -7.692866 7.307134  ylo yhi
+ -8.086924 6.913076  zlo zhi
+
+Masses
+
+1 12.0107
+2 4.00794
+3 14.0067
+4 15.9994
+5 15.9994
+
+PairIJ Coeffs # lj/spica
+
+1 1 lj9_6  0.02 2.5
+1 2 lj9_6  0.01 1.58114
+1 3 lj9_6  0.02 2.82843
+1 4 lj9_6  0.0173205 2.78388
+1 5 lj9_6  0.0173205 2.78388
+2 2 lj12_4 0.005 1.0
+2 3 lj12_4 0.01 1.78885
+2 4 lj12_4 0.005 0.5
+2 5 lj12_4 0.00866025 1.76068 8
+3 3 lj12_6 0.02 3.2 8
+3 4 lj12_6 0.0173205 3.1496 8
+3 5 lj12_6 0.0173205 3.1496 8
+4 4 lj9_6  0.015 3.1 8
+4 5 lj9_6  0.015 3.1 8
+5 5 lj9_6  0.015 3.1 8
+
+Bond Coeffs # zero
+
+1 1.5
+2 1.1
+3 1.3
+4 1.2
+5 1
+
+Angle Coeffs # spica
+
+1 33.5 110.1
+2 46.1 111.3
+3 40 120
+4 33 108.5
+
+Dihedral Coeffs # zero
+
+1
+2
+3
+4
+5
+
+Improper Coeffs # zero
+
+1
+2
+
+Atoms # full
+
+10 2 1  7.0000000000000007e-02  2.0185283555536988e+00 -1.4283966846517357e+00 -9.6733527271133024e-01 0 0 0
+11 2 2  8.9999999999999997e-02  1.7929780509347666e+00 -1.9871047540768743e+00 -1.8840626643185674e+00 0 0 0
+12 2 1 -2.7000000000000002e-01  3.0030247876861225e+00 -4.8923319967572748e-01 -1.6188658531537248e+00 0 0 0
+13 2 2  8.9999999999999997e-02  4.0447273787895934e+00 -9.0131998547446246e-01 -1.6384447268320836e+00 0 0 0
+14 2 2  8.9999999999999997e-02  2.6033152817257075e+00 -4.0789761505963579e-01 -2.6554413538823063e+00 0 0 0
+ 2 1 2  3.1000000000000000e-01  3.0197083955402204e-01  2.9515239068888608e+00 -8.5689735572907566e-01 0 0 0
+ 3 1 1 -2.0000000000000000e-02 -6.9435377880558602e-01  1.2440473127136711e+00 -6.2233801468892025e-01 0 0 0
+ 4 1 2  8.9999999999999997e-02 -1.5771614164685133e+00  1.4915333140468066e+00 -1.2487126845040522e+00 0 0 0
+ 6 1 1  5.1000000000000001e-01  2.9412607937706009e-01  2.2719282656652909e-01 -1.2843094067857870e+00 0 0 0
+ 7 1 4 -5.1000000000000001e-01  3.4019871062879609e-01 -9.1277350075786561e-03 -2.4633113224304561e+00 0 0 0
+19 3 2  4.2359999999999998e-01  1.5349125211132961e+00  2.6315969880333707e+00 -4.2472859440220647e+00 0 0 0
+15 2 2  8.9999999999999997e-02  2.9756315249791303e+00  5.6334269722969288e-01 -1.2437650754599008e+00 0 0 0
+18 3 4 -8.4719999999999995e-01  2.1384791188033843e+00  3.0177261773770208e+00 -3.5160827596876225e+00 0 0 0
+20 3 2  4.2359999999999998e-01  2.7641167828863153e+00  3.6833419064000221e+00 -3.9380850623312638e+00 0 0 0
+ 8 2 3 -4.6999999999999997e-01  1.1641187171852805e+00 -4.8375305955385234e-01 -6.7659823767368688e-01 0 0 0
+ 9 2 2  3.1000000000000000e-01  1.3777459838125838e+00 -2.5366338669522998e-01  2.6877644730326306e-01 0 0 0
+16 2 1  5.1000000000000001e-01  2.6517554244980306e+00 -2.3957110424978438e+00  3.2908335999178327e-02 0 0 0
+17 2 4 -5.1000000000000001e-01  2.2309964792710639e+00 -2.1022918943319384e+00  1.1491948328949437e+00 0 0 0
+ 1 1 3 -4.6999999999999997e-01 -2.7993683669226832e-01  2.4726588069312840e+00 -1.7200860244148433e-01 0 0 0
+ 5 1 2  8.9999999999999997e-02 -8.9501761359359255e-01  9.3568128743071344e-01  4.0227731871484346e-01 0 0 0
+21 4 5 -8.4719999999999995e-01  4.9064454390208301e+00 -4.0751205255383196e+00 -3.6215576073601046e+00 0 0 0
+22 4 2  4.2359999999999998e-01  4.3687453488627543e+00 -4.2054270536772504e+00 -4.4651491269372565e+00 0 0 0
+23 4 2  4.2359999999999998e-01  5.7374928154769504e+00 -3.5763355905184966e+00 -3.8820297194230728e+00 0 0 0
+24 5 5 -8.4719999999999995e-01  2.0684115301174013e+00  3.1518221747664397e+00  3.1554242678474576e+00 0 0 0
+25 5 2  4.2359999999999998e-01  1.2998381073113014e+00  3.2755513587518097e+00  2.5092990173114837e+00 0 0 0
+26 5 2  4.2359999999999998e-01  2.5807438597688113e+00  4.0120175892854135e+00  3.2133398379059099e+00 0 0 0
+27 6 5 -8.4719999999999995e-01 -1.9613581876744359e+00 -4.3556300596085160e+00  2.1101467673534788e+00 0 0 0
+28 6 2  4.2359999999999998e-01 -2.7406520384725965e+00 -4.0207251278130975e+00  1.5828689861678511e+00 0 0 0
+29 6 2  4.2359999999999998e-01 -1.3108232656499081e+00 -3.5992986322410760e+00  2.2680459788743503e+00 0 0 0
+
+Velocities
+
+1 7.7867804888392077e-04 5.8970331623292821e-04 -2.2179517633030531e-04
+2 2.7129529964126462e-03 4.6286427111164284e-03 3.5805549693846352e-03
+3 -1.2736791029204805e-03 1.6108674226414498e-03 -3.3618185901550799e-04
+4 -9.2828595122009308e-04 -1.2537885319521818e-03 -4.1204974953432108e-03
+5 -1.1800848061603740e-03 7.5424401975844038e-04 6.9023177964912290e-05
+6 -3.0914004879905335e-04 1.2755385764678133e-03 7.9574303350202582e-04
+7 -1.1037894966874103e-04 -7.6764845099077425e-04 -7.7217630460203659e-04
+8 3.9060281273221989e-04 -8.1444231918053418e-04 1.5134641148324972e-04
+9 1.2475530960659720e-03 -2.6608454451432528e-03 1.1117602907112732e-03
+10 4.5008983776042893e-04 4.9530197647538077e-04 -2.3336234361093645e-04
+11 -3.6977669078869707e-04 -1.5289071951960539e-03 -2.9176389881837113e-03
+12 1.0850834530183159e-03 -6.4965897903201833e-04 -1.2971152622619948e-03
+13 4.0754559196230639e-03 3.5043502394946119e-03 -7.8324487687854666e-04
+14 -1.3837220448746613e-04 -4.0656048637594394e-03 -3.9333461173944500e-03
+15 -4.3301707382721859e-03 -3.1802661664634938e-03 3.2037919043360571e-03
+16 -9.6715751018414326e-05 -5.0016572678960377e-04 1.4945658875149626e-03
+17 6.5692180538157174e-04 3.6635779995305095e-04 8.3495414466050911e-04
+18 -6.0936815808025862e-04 -9.3774557532468582e-04 -3.3558072507805731e-04
+19 -6.9919768291957119e-04 -3.6060777270430031e-03 4.2833405289822791e-03
+20 4.7777805013736515e-03 5.1003745845520452e-03 1.8002873923729241e-03
+21 -9.5568188553430398e-04 1.6594630943762931e-04 -1.8199788009966615e-04
+22 -3.3137518957653462e-03 -2.8683968287936054e-03 3.6384389958326871e-03
+23 2.4209481134686401e-04 -4.5457709985051130e-03 2.7663581642115042e-03
+24 2.5447450568861086e-04 4.8412447786110117e-04 -4.8021914527341357e-04
+25 4.3722771097312743e-03 -4.5184411669545515e-03 2.5200952006556795e-03
+26 -1.9250110555001179e-03 -3.0342169883610837e-03 3.5062814567984532e-03
+27 -2.6510179146429716e-04 3.6306203629019116e-04 -5.6235585400647747e-04
+28 -2.3068708109787484e-04 -8.5663070212203200e-04 2.1302563179109169e-03
+29 -2.5054744388303732e-03 -1.6773997805290820e-04 2.8436699761004796e-03
+
+Bonds
+
+1 5 1 2
+2 3 1 3
+3 2 3 4
+4 2 3 5
+5 1 3 6
+6 3 6 8
+7 4 6 7
+8 5 8 9
+9 3 8 10
+10 2 10 11
+11 1 10 12
+12 1 10 16
+13 2 12 13
+14 2 12 14
+15 2 12 15
+16 4 16 17
+17 5 18 19
+18 5 18 20
+19 5 21 22
+20 5 21 23
+21 5 24 25
+22 5 24 26
+23 5 27 28
+24 5 27 29
+
+Angles
+
+1 4 2 1 3
+2 4 1 3 5
+3 4 1 3 4
+4 4 1 3 6
+5 4 4 3 5
+6 2 5 3 6
+7 2 4 3 6
+8 3 3 6 7
+9 3 3 6 8
+10 3 7 6 8
+11 2 6 8 9
+12 2 9 8 10
+13 3 6 8 10
+14 2 8 10 11
+15 3 8 10 16
+16 2 11 10 12
+17 1 12 10 16
+18 1 8 10 12
+19 2 11 10 16
+20 2 10 12 15
+21 2 10 12 14
+22 2 10 12 13
+23 4 13 12 15
+24 4 13 12 14
+25 4 14 12 15
+26 4 10 16 17
+27 1 19 18 20
+28 1 22 21 23
+29 1 25 24 26
+30 1 28 27 29
+
+Dihedrals
+
+1 2 2 1 3 6
+2 2 2 1 3 4
+3 3 2 1 3 5
+4 1 1 3 6 8
+5 1 1 3 6 7
+6 5 4 3 6 8
+7 5 4 3 6 7
+8 5 5 3 6 8
+9 5 5 3 6 7
+10 4 3 6 8 9
+11 3 3 6 8 10
+12 3 7 6 8 9
+13 4 7 6 8 10
+14 2 6 8 10 12
+15 2 6 8 10 16
+16 2 6 8 10 11
+17 2 9 8 10 12
+18 4 9 8 10 16
+19 5 9 8 10 11
+20 5 8 10 12 13
+21 1 8 10 12 14
+22 5 8 10 12 15
+23 4 8 10 16 17
+24 5 11 10 12 13
+25 5 11 10 12 14
+26 5 11 10 12 15
+27 2 11 10 16 17
+28 2 12 10 16 17
+29 5 16 10 12 13
+30 5 16 10 12 14
+31 5 16 10 12 15
+
+Impropers
+
+1 1 6 3 8 7
+2 2 8 6 10 9
diff --git a/unittest/force-styles/tests/in.spica b/unittest/force-styles/tests/in.spica
new file mode 100644
index 0000000000..1a80b2aac9
--- /dev/null
+++ b/unittest/force-styles/tests/in.spica
@@ -0,0 +1,32 @@
+variable  newton_pair     index  on
+variable  newton_bond     index  on
+variable  bond_factor     index  0.10
+variable  angle_factor    index  0.25
+variable  dihedral_factor index  0.50
+variable  units           index  real
+variable  input_dir       index  .
+variable  data_file       index ${input_dir}/data.spica
+variable  pair_style      index 'lj/spica 8.0'
+variable  bond_style      index zero
+variable  angle_style     index spica
+variable  dihedral_style  index zero
+variable  improper_style  index zero
+variable  t_target        index 100.0
+
+echo both
+
+atom_style       full
+atom_modify      map array
+neigh_modify     delay 2 every 2 check no
+units            ${units}
+timestep         0.1
+newton           ${newton_pair} ${newton_bond}
+special_bonds    lj/coul ${bond_factor} ${angle_factor} ${dihedral_factor}
+
+pair_style       ${pair_style}
+bond_style       ${bond_style}
+angle_style      ${angle_style}
+dihedral_style   ${dihedral_style}
+improper_style   ${improper_style}
+
+read_data        ${data_file}

From 235c1179b1ab393fb77929a5550bffd70fc803d8 Mon Sep 17 00:00:00 2001
From: alphataubio <alphataubio@gmail.com>
Date: Wed, 5 Jun 2024 19:13:57 -0400
Subject: [PATCH 016/169] implemented evtally13

---
 src/KOKKOS/angle_spica_kokkos.cpp | 94 ++++++++++++++++++++++++++++++-
 src/KOKKOS/angle_spica_kokkos.h   |  5 ++
 2 files changed, 97 insertions(+), 2 deletions(-)

diff --git a/src/KOKKOS/angle_spica_kokkos.cpp b/src/KOKKOS/angle_spica_kokkos.cpp
index 06a3b6de2e..15c80e5cd5 100644
--- a/src/KOKKOS/angle_spica_kokkos.cpp
+++ b/src/KOKKOS/angle_spica_kokkos.cpp
@@ -289,8 +289,8 @@ void AngleSPICAKokkos<DeviceType>::operator()(TagAngleSPICACompute<NEWTON_BOND,E
   if (EVFLAG) {
     ev_tally(ev,i1,i2,i3,eangle,f1,f3,delx1,dely1,delz1,delx2,dely2,delz2);
 
-    //if (repflag)
-    //  ev_tally13(i1,i3,nlocal,newton_bond,e13,f13,delx3,dely3,delz3);  
+    if (repflag)
+      ev_tally13(ev,i1,i3,e13,f13,delx3,dely3,delz3);
   }
 }
 
@@ -484,6 +484,96 @@ void AngleSPICAKokkos<DeviceType>::ev_tally(EV_FLOAT &ev, const int i, const int
 
 /* ---------------------------------------------------------------------- */
 
+//void AngleSPICA::ev_tally13(int i, int j, int nlocal, int newton_bond,
+//                          double evdwl, double fpair,
+//                          double delx, double dely, double delz)
+template<class DeviceType>
+KOKKOS_INLINE_FUNCTION
+void AngleSPICAKokkos<DeviceType>::ev_tally13(EV_FLOAT &ev, const int i, const int j,
+                     const F_FLOAT &evdwl, const F_FLOAT &fpair,
+                     const F_FLOAT &delx, const F_FLOAT &dely, const F_FLOAT &delz) const
+{
+  double v[6];
+
+  // The eatom and vatom arrays are atomic
+  Kokkos::View<E_FLOAT*, typename DAT::t_efloat_1d::array_layout,typename KKDevice<DeviceType>::value,Kokkos::MemoryTraits<Kokkos::Atomic|Kokkos::Unmanaged> > v_eatom = k_eatom.template view<DeviceType>();
+  Kokkos::View<F_FLOAT*[6], typename DAT::t_virial_array::array_layout,typename KKDevice<DeviceType>::value,Kokkos::MemoryTraits<Kokkos::Atomic|Kokkos::Unmanaged> > v_vatom = k_vatom.template view<DeviceType>();
+
+  if (eflag_either) {
+    if (eflag_global) {
+      if (newton_bond) {
+        ev.evdwl += evdwl;
+      } else {
+        if (i < nlocal)
+          ev.evdwl += 0.5*evdwl;
+        if (j < nlocal)
+          ev.evdwl += 0.5*evdwl;
+      }
+    }
+    if (eflag_atom) {
+      if (newton_bond || i < nlocal) v_eatom[i] += 0.5*evdwl;
+      if (newton_bond || j < nlocal) v_eatom[j] += 0.5*evdwl;
+    }
+  }
+
+  if (vflag_either) {
+    v[0] = delx*delx*fpair;
+    v[1] = dely*dely*fpair;
+    v[2] = delz*delz*fpair;
+    v[3] = delx*dely*fpair;
+    v[4] = delx*delz*fpair;
+    v[5] = dely*delz*fpair;
+
+    if (vflag_global) {
+      if (newton_bond) {
+        ev.v[0] += v[0];
+        ev.v[1] += v[1];
+        ev.v[2] += v[2];
+        ev.v[3] += v[3];
+        ev.v[4] += v[4];
+        ev.v[5] += v[5];
+      } else {
+        if (i < nlocal) {
+          ev.v[0] += 0.5*v[0];
+          ev.v[1] += 0.5*v[1];
+          ev.v[2] += 0.5*v[2];
+          ev.v[3] += 0.5*v[3];
+          ev.v[4] += 0.5*v[4];
+          ev.v[5] += 0.5*v[5];
+        }
+        if (j < nlocal) {
+          ev.v[0] += 0.5*v[0];
+          ev.v[1] += 0.5*v[1];
+          ev.v[2] += 0.5*v[2];
+          ev.v[3] += 0.5*v[3];
+          ev.v[4] += 0.5*v[4];
+          ev.v[5] += 0.5*v[5];
+        }
+      }
+    }
+
+    if (vflag_atom) {
+      if (newton_bond || i < nlocal) {
+        v_vatom(i,0) += 0.5*v[0];
+        v_vatom(i,1) += 0.5*v[1];
+        v_vatom(i,2) += 0.5*v[2];
+        v_vatom(i,3) += 0.5*v[3];
+        v_vatom(i,4) += 0.5*v[4];
+        v_vatom(i,5) += 0.5*v[5];
+      }
+      if (newton_bond || j < nlocal) {
+        v_vatom(j,0) += 0.5*v[0];
+        v_vatom(j,1) += 0.5*v[1];
+        v_vatom(j,2) += 0.5*v[2];
+        v_vatom(j,3) += 0.5*v[3];
+        v_vatom(j,4) += 0.5*v[4];
+        v_vatom(j,5) += 0.5*v[5];
+      }
+    }
+  }
+}
+/* ---------------------------------------------------------------------- */
+
 namespace LAMMPS_NS {
 template class AngleSPICAKokkos<LMPDeviceType>;
 #ifdef LMP_KOKKOS_GPU
diff --git a/src/KOKKOS/angle_spica_kokkos.h b/src/KOKKOS/angle_spica_kokkos.h
index d35a877122..193e60eab3 100644
--- a/src/KOKKOS/angle_spica_kokkos.h
+++ b/src/KOKKOS/angle_spica_kokkos.h
@@ -59,6 +59,11 @@ class AngleSPICAKokkos : public AngleSPICA {
                      const F_FLOAT &delx1, const F_FLOAT &dely1, const F_FLOAT &delz1,
                      const F_FLOAT &delx2, const F_FLOAT &dely2, const F_FLOAT &delz2) const;
 
+  KOKKOS_INLINE_FUNCTION
+  void ev_tally13(EV_FLOAT &ev, const int i, const int j,
+                     const F_FLOAT &evdwl, const F_FLOAT &fpair,
+                     const F_FLOAT &delx, const F_FLOAT &dely, const F_FLOAT &delz) const;
+                     
  protected:
 
   class NeighborKokkos *neighborKK;

From f2db99193e01090b20284f7b66ca1f2588114657 Mon Sep 17 00:00:00 2001
From: alphataubio <alphataubio@gmail.com>
Date: Wed, 5 Jun 2024 19:31:12 -0400
Subject: [PATCH 017/169] removed whitespaces

---
 src/KOKKOS/angle_spica_kokkos.cpp           | 37 +++++++-------
 src/KOKKOS/angle_spica_kokkos.h             |  6 +--
 src/KOKKOS/pair_lj_spica_coul_long_kokkos.h |  3 +-
 unittest/force-styles/test_angle_style.cpp  | 54 ++++++++++-----------
 4 files changed, 48 insertions(+), 52 deletions(-)

diff --git a/src/KOKKOS/angle_spica_kokkos.cpp b/src/KOKKOS/angle_spica_kokkos.cpp
index 15c80e5cd5..a5b15d7a46 100644
--- a/src/KOKKOS/angle_spica_kokkos.cpp
+++ b/src/KOKKOS/angle_spica_kokkos.cpp
@@ -183,63 +183,63 @@ void AngleSPICAKokkos<DeviceType>::operator()(TagAngleSPICACompute<NEWTON_BOND,E
   F_FLOAT s = sqrt(1.0 - c*c);
   if (s < SMALL) s = SMALL;
   s = 1.0/s;
-  
+
   // 1-3 LJ interaction.
   // we only want to use the repulsive part,
   // and it can be scaled (or off).
   // so this has to be done here and not in the
   // general non-bonded code.
-  
+
   F_FLOAT f13, e13, delx3, dely3, delz3;
   f13 = e13 = delx3 = dely3 = delz3 = 0.0;
-  
+
   if (repflag) {
-    
+
     delx3 = x(i1,0) - x(i3,0);
     dely3 = x(i1,1) - x(i3,1);
     delz3 = x(i1,2) - x(i3,2);
     const F_FLOAT rsq3 = delx3*delx3 + dely3*dely3 + delz3*delz3;
-    
+
     const int type1 = atom->type[i1];
     const int type3 = atom->type[i3];
-    
+
     f13=0.0;
     e13=0.0;
-    
+
     if (rsq3 < rminsq[type1][type3]) {
       const int ljt = lj_type[type1][type3];
       const double r2inv = 1.0/rsq3;
-      
+
       if (ljt == LJ12_4) {
         const double r4inv=r2inv*r2inv;
-        
+
         f13 = r4inv*(lj1[type1][type3]*r4inv*r4inv - lj2[type1][type3]);
         if (eflag) e13 = r4inv*(lj3[type1][type3]*r4inv*r4inv - lj4[type1][type3]);
-        
+
       } else if (ljt == LJ9_6) {
         const double r3inv = r2inv*sqrt(r2inv);
         const double r6inv = r3inv*r3inv;
-        
+
         f13 = r6inv*(lj1[type1][type3]*r3inv - lj2[type1][type3]);
         if (eflag) e13 = r6inv*(lj3[type1][type3]*r3inv - lj4[type1][type3]);
-        
+
       } else if (ljt == LJ12_6) {
         const double r6inv = r2inv*r2inv*r2inv;
-        
+
         f13 = r6inv*(lj1[type1][type3]*r6inv - lj2[type1][type3]);
         if (eflag) e13 = r6inv*(lj3[type1][type3]*r6inv - lj4[type1][type3]);
-        
+
       } else if (ljt == LJ12_5) {
         const double r5inv = r2inv*r2inv*sqrt(r2inv);
         const double r7inv = r5inv*r2inv;
-        
+
         f13 = r5inv*(lj1[type1][type3]*r7inv - lj2[type1][type3]);
         if (eflag) e13 = r5inv*(lj3[type1][type3]*r7inv - lj4[type1][type3]);
       }
-      
+
       // make sure energy is 0.0 at the cutoff.
       if (eflag) e13 -= emin[type1][type3];
-      
+
       f13 *= r2inv;
     }
   }
@@ -484,9 +484,6 @@ void AngleSPICAKokkos<DeviceType>::ev_tally(EV_FLOAT &ev, const int i, const int
 
 /* ---------------------------------------------------------------------- */
 
-//void AngleSPICA::ev_tally13(int i, int j, int nlocal, int newton_bond,
-//                          double evdwl, double fpair,
-//                          double delx, double dely, double delz)
 template<class DeviceType>
 KOKKOS_INLINE_FUNCTION
 void AngleSPICAKokkos<DeviceType>::ev_tally13(EV_FLOAT &ev, const int i, const int j,
diff --git a/src/KOKKOS/angle_spica_kokkos.h b/src/KOKKOS/angle_spica_kokkos.h
index 193e60eab3..2a35d62e83 100644
--- a/src/KOKKOS/angle_spica_kokkos.h
+++ b/src/KOKKOS/angle_spica_kokkos.h
@@ -63,7 +63,7 @@ class AngleSPICAKokkos : public AngleSPICA {
   void ev_tally13(EV_FLOAT &ev, const int i, const int j,
                      const F_FLOAT &evdwl, const F_FLOAT &fpair,
                      const F_FLOAT &delx, const F_FLOAT &dely, const F_FLOAT &delz) const;
-                     
+
  protected:
 
   class NeighborKokkos *neighborKK;
@@ -84,12 +84,12 @@ class AngleSPICAKokkos : public AngleSPICA {
   typename ArrayTypes<DeviceType>::tdual_ffloat_1d k_theta0;
   typename ArrayTypes<DeviceType>::tdual_ffloat_1d k_repscale;
   typename ArrayTypes<DeviceType>::tdual_int_1d k_setflag;
-  
+
   typename ArrayTypes<DeviceType>::t_ffloat_1d d_k;
   typename ArrayTypes<DeviceType>::t_ffloat_1d d_theta0;
   typename ArrayTypes<DeviceType>::t_ffloat_1d d_repscale;
   typename ArrayTypes<DeviceType>::t_int_1d d_setflag;
-  
+
   void allocate() override;
 };
 
diff --git a/src/KOKKOS/pair_lj_spica_coul_long_kokkos.h b/src/KOKKOS/pair_lj_spica_coul_long_kokkos.h
index 2f8fc68949..73ebf82b23 100644
--- a/src/KOKKOS/pair_lj_spica_coul_long_kokkos.h
+++ b/src/KOKKOS/pair_lj_spica_coul_long_kokkos.h
@@ -94,7 +94,7 @@ class PairLJSPICACoulLongKokkos : public PairLJSPICACoulLong {
   typename AT::t_f_array f;
   typename AT::t_int_1d_randomread type;
   typename AT::t_float_1d_randomread q;
-  
+
   DAT::tdual_efloat_1d k_eatom;
   DAT::tdual_virial_array k_vatom;
   typename AT::t_efloat_1d d_eatom;
@@ -145,7 +145,6 @@ class PairLJSPICACoulLongKokkos : public PairLJSPICACoulLong {
   friend EV_FLOAT pair_compute_neighlist<PairLJSPICACoulLongKokkos,HALFTHREAD,0,CoulLongTable<0>>(PairLJSPICACoulLongKokkos*,NeighListKokkos<DeviceType>*);
   friend EV_FLOAT pair_compute<PairLJSPICACoulLongKokkos,CoulLongTable<0>>(PairLJSPICACoulLongKokkos*,NeighListKokkos<DeviceType>*);
 
-  
   friend void pair_virial_fdotr_compute<PairLJSPICACoulLongKokkos>(PairLJSPICACoulLongKokkos*);
 };
 
diff --git a/unittest/force-styles/test_angle_style.cpp b/unittest/force-styles/test_angle_style.cpp
index 47c475e884..016cdbcf7b 100644
--- a/unittest/force-styles/test_angle_style.cpp
+++ b/unittest/force-styles/test_angle_style.cpp
@@ -535,16 +535,16 @@ TEST(AngleStyle, kokkos_omp)
   if (!LAMMPS::is_installed_pkg("KOKKOS")) GTEST_SKIP();
   if (test_config.skip_tests.count(test_info_->name())) GTEST_SKIP();
   if (!Info::has_accelerator_feature("KOKKOS", "api", "openmp")) GTEST_SKIP();
-  
+
   LAMMPS::argv args = {"AngleStyle", "-log", "none", "-echo", "screen", "-nocite",
                        "-k",        "on",   "t",    "4",     "-sf",    "kk"};
-  
+
   ::testing::internal::CaptureStdout();
   LAMMPS *lmp = init_lammps(args, test_config, true);
-  
+
   std::string output = ::testing::internal::GetCapturedStdout();
   if (verbose) std::cout << output;
-  
+
   if (!lmp) {
     std::cerr << "One or more prerequisite styles with /kk suffix\n"
     "are not available in this LAMMPS configuration:\n";
@@ -553,65 +553,65 @@ TEST(AngleStyle, kokkos_omp)
     }
     GTEST_SKIP();
   }
-  
+
   EXPECT_THAT(output, StartsWith("LAMMPS ("));
   EXPECT_THAT(output, HasSubstr("Loop time"));
-  
+
   // abort if running in parallel and not all atoms are local
   const int nlocal = lmp->atom->nlocal;
   ASSERT_EQ(lmp->atom->natoms, nlocal);
-  
+
   // relax error a bit for KOKKOS package
   double epsilon = 5.0 * test_config.epsilon;
-  
+
   ErrorStats stats;
   auto angle = lmp->force->angle;
-  
+
   EXPECT_FORCES("init_forces (newton on)", lmp->atom, test_config.init_forces, epsilon);
   EXPECT_STRESS("init_stress (newton on)", angle->virial, test_config.init_stress, epsilon);
-  
+
   stats.reset();
   EXPECT_FP_LE_WITH_EPS(angle->energy, test_config.init_energy, epsilon);
   if (print_stats) std::cerr << "init_energy stats, newton on: " << stats << std::endl;
-  
+
   if (!verbose) ::testing::internal::CaptureStdout();
   run_lammps(lmp);
   if (!verbose) ::testing::internal::GetCapturedStdout();
-  
+
   EXPECT_FORCES("run_forces (newton on)", lmp->atom, test_config.run_forces, 10 * epsilon);
   EXPECT_STRESS("run_stress (newton on)", angle->virial, test_config.run_stress, epsilon);
-  
+
   stats.reset();
   int id        = lmp->modify->find_compute("sum");
   double energy = lmp->modify->compute[id]->compute_scalar();
   EXPECT_FP_LE_WITH_EPS(angle->energy, test_config.run_energy, epsilon);
   EXPECT_FP_LE_WITH_EPS(angle->energy, energy, epsilon);
   if (print_stats) std::cerr << "run_energy  stats, newton on: " << stats << std::endl;
-  
+
   if (!verbose) ::testing::internal::CaptureStdout();
   cleanup_lammps(lmp, test_config);
   lmp = init_lammps(args, test_config, false);
   if (!verbose) ::testing::internal::GetCapturedStdout();
-  
+
   // skip over these tests if newton bond is forced to be on
   if (lmp->force->newton_bond == 0) {
     angle = lmp->force->angle;
-    
+
     EXPECT_FORCES("init_forces (newton off)", lmp->atom, test_config.init_forces, epsilon);
     EXPECT_STRESS("init_stress (newton off)", angle->virial, test_config.init_stress,
                   2 * epsilon);
-    
+
     stats.reset();
     EXPECT_FP_LE_WITH_EPS(angle->energy, test_config.init_energy, epsilon);
     if (print_stats) std::cerr << "init_energy stats, newton off:" << stats << std::endl;
-    
+
     if (!verbose) ::testing::internal::CaptureStdout();
     run_lammps(lmp);
     if (!verbose) ::testing::internal::GetCapturedStdout();
-    
+
     EXPECT_FORCES("run_forces (newton off)", lmp->atom, test_config.run_forces, 10 * epsilon);
     EXPECT_STRESS("run_stress (newton off)", angle->virial, test_config.run_stress, epsilon);
-    
+
     stats.reset();
     id     = lmp->modify->find_compute("sum");
     energy = lmp->modify->compute[id]->compute_scalar();
@@ -619,31 +619,31 @@ TEST(AngleStyle, kokkos_omp)
     EXPECT_FP_LE_WITH_EPS(angle->energy, energy, epsilon);
     if (print_stats) std::cerr << "run_energy  stats, newton off:" << stats << std::endl;
   }
-  
+
   if (!verbose) ::testing::internal::CaptureStdout();
   restart_lammps(lmp, test_config);
   if (!verbose) ::testing::internal::GetCapturedStdout();
-  
+
   angle = lmp->force->angle;
   EXPECT_FORCES("restart_forces", lmp->atom, test_config.init_forces, epsilon);
   EXPECT_STRESS("restart_stress", angle->virial, test_config.init_stress, epsilon);
-  
+
   stats.reset();
   EXPECT_FP_LE_WITH_EPS(angle->energy, test_config.init_energy, epsilon);
   if (print_stats) std::cerr << "restart_energy stats:" << stats << std::endl;
-  
+
   if (!verbose) ::testing::internal::CaptureStdout();
   data_lammps(lmp, test_config);
   if (!verbose) ::testing::internal::GetCapturedStdout();
-  
+
   angle = lmp->force->angle;
   EXPECT_FORCES("data_forces", lmp->atom, test_config.init_forces, epsilon);
   EXPECT_STRESS("data_stress", angle->virial, test_config.init_stress, epsilon);
-  
+
   stats.reset();
   EXPECT_FP_LE_WITH_EPS(angle->energy, test_config.init_energy, epsilon);
   if (print_stats) std::cerr << "data_energy stats:" << stats << std::endl;
-  
+
   if (!verbose) ::testing::internal::CaptureStdout();
   cleanup_lammps(lmp, test_config);
   if (!verbose) ::testing::internal::GetCapturedStdout();

From 44e13d97c6574f5ee011d99ff50774fe4cc9951f Mon Sep 17 00:00:00 2001
From: alphataubio <alphataubio@gmail.com>
Date: Wed, 5 Jun 2024 19:55:38 -0400
Subject: [PATCH 018/169] removed more whitespace

---
 src/KOKKOS/angle_spica_kokkos.cpp          | 4 ++--
 unittest/force-styles/test_angle_style.cpp | 2 +-
 2 files changed, 3 insertions(+), 3 deletions(-)

diff --git a/src/KOKKOS/angle_spica_kokkos.cpp b/src/KOKKOS/angle_spica_kokkos.cpp
index a5b15d7a46..25cbc1dced 100644
--- a/src/KOKKOS/angle_spica_kokkos.cpp
+++ b/src/KOKKOS/angle_spica_kokkos.cpp
@@ -243,7 +243,7 @@ void AngleSPICAKokkos<DeviceType>::operator()(TagAngleSPICACompute<NEWTON_BOND,E
       f13 *= r2inv;
     }
   }
-  
+
 
   // force & energy
 
@@ -314,7 +314,7 @@ void AngleSPICAKokkos<DeviceType>::allocate()
   k_theta0 = typename ArrayTypes<DeviceType>::tdual_ffloat_1d("AngleSPICA::theta0",n+1);
   k_repscale = typename ArrayTypes<DeviceType>::tdual_ffloat_1d("AngleSPICA::repscale",n+1);
   k_setflag = typename ArrayTypes<DeviceType>::tdual_int_1d("AngleSPICA::setflag",n+1);
-  
+
   d_k = k_k.template view<DeviceType>();
   d_theta0 = k_theta0.template view<DeviceType>();
   d_repscale = k_repscale.template view<DeviceType>();
diff --git a/unittest/force-styles/test_angle_style.cpp b/unittest/force-styles/test_angle_style.cpp
index 016cdbcf7b..683ce48877 100644
--- a/unittest/force-styles/test_angle_style.cpp
+++ b/unittest/force-styles/test_angle_style.cpp
@@ -706,7 +706,7 @@ TEST(AngleStyle, numdiff)
 TEST(AngleStyle, single)
 {
     if (test_config.skip_tests.count(test_info_->name())) GTEST_SKIP();
-    
+
     // angle-spica test not compatible with pair zero
     if (utils::strmatch(test_config.angle_style, "^spica")) GTEST_SKIP();
 

From a2560215888e41cf7772530528fc966de0faaae4 Mon Sep 17 00:00:00 2001
From: alphataubio <alphataubio@gmail.com>
Date: Wed, 5 Jun 2024 19:56:09 -0400
Subject: [PATCH 019/169] added 2 kokkos styles to legacy make system

---
 src/KOKKOS/Install.sh | 3 +++
 1 file changed, 3 insertions(+)

diff --git a/src/KOKKOS/Install.sh b/src/KOKKOS/Install.sh
index 462c0cbe57..a068537d80 100755
--- a/src/KOKKOS/Install.sh
+++ b/src/KOKKOS/Install.sh
@@ -53,6 +53,7 @@ action angle_cosine_kokkos.cpp angle_cosine.cpp
 action angle_cosine_kokkos.h angle_cosine.h
 action angle_harmonic_kokkos.cpp angle_harmonic.cpp
 action angle_harmonic_kokkos.h angle_harmonic.h
+action angle_spica_kokkos.h angle_spica.h
 action atom_kokkos.cpp
 action atom_kokkos.h
 action atom_map_kokkos.cpp
@@ -340,6 +341,8 @@ action pair_lj_gromacs_coul_gromacs_kokkos.cpp pair_lj_gromacs_coul_gromacs.cpp
 action pair_lj_gromacs_coul_gromacs_kokkos.h pair_lj_gromacs_coul_gromacs.h
 action pair_lj_gromacs_kokkos.cpp pair_lj_gromacs.cpp
 action pair_lj_gromacs_kokkos.h pair_lj_gromacs.h
+action pair_lj_spica_coul_long_kokkos.cpp pair_lj_coul_long_spica.cpp
+action pair_lj_spica_coul_long_kokkos.h pair_lj_coul_long_spica.h
 action pair_lj_spica_kokkos.cpp pair_lj_spica.cpp
 action pair_lj_spica_kokkos.h pair_lj_spica.h
 action pair_meam_kokkos.cpp pair_meam.cpp

From 1fa67290c3c4395939ede55b8c03b730fb2e2936 Mon Sep 17 00:00:00 2001
From: alphataubio <alphataubio@gmail.com>
Date: Wed, 5 Jun 2024 19:56:29 -0400
Subject: [PATCH 020/169] updated pair style and angle style /kk in docs

---
 doc/src/angle_spica.rst | 3 ++-
 doc/src/pair_spica.rst  | 3 ++-
 2 files changed, 4 insertions(+), 2 deletions(-)

diff --git a/doc/src/angle_spica.rst b/doc/src/angle_spica.rst
index 4162ce5608..2659dd4fc0 100644
--- a/doc/src/angle_spica.rst
+++ b/doc/src/angle_spica.rst
@@ -1,10 +1,11 @@
 .. index:: angle_style spica
 .. index:: angle_style spica/omp
+.. index:: angle_style spica/kk
 
 angle_style spica command
 =========================
 
-Accelerator Variants: *spica/omp*
+Accelerator Variants: *spica/omp*, *spica/kk*
 
 Syntax
 """"""
diff --git a/doc/src/pair_spica.rst b/doc/src/pair_spica.rst
index 859506593f..b86639e806 100644
--- a/doc/src/pair_spica.rst
+++ b/doc/src/pair_spica.rst
@@ -5,6 +5,7 @@
 .. index:: pair_style lj/spica/coul/long
 .. index:: pair_style lj/spica/coul/long/gpu
 .. index:: pair_style lj/spica/coul/long/omp
+.. index:: pair_style lj/spica/coul/long/kk
 .. index:: pair_style lj/spica/coul/msm
 .. index:: pair_style lj/spica/coul/msm/omp
 
@@ -16,7 +17,7 @@ Accelerator Variants: *lj/spica/gpu*, *lj/spica/kk*, *lj/spica/omp*
 pair_style lj/spica/coul/long command
 =====================================
 
-Accelerator Variants: *lj/spica/coul/long/gpu*, *lj/spica/coul/long/omp*
+Accelerator Variants: *lj/spica/coul/long/gpu*, *lj/spica/coul/long/omp*, *lj/spica/coul/long/kk*
 
 pair_style lj/spica/coul/msm command
 ====================================

From 91c718c46774386a29f166e2fe3b4dac741df506 Mon Sep 17 00:00:00 2001
From: alphataubio <alphataubio@gmail.com>
Date: Thu, 6 Jun 2024 12:47:11 -0400
Subject: [PATCH 021/169] Update Install.sh

---
 src/KOKKOS/Install.sh | 1 +
 1 file changed, 1 insertion(+)

diff --git a/src/KOKKOS/Install.sh b/src/KOKKOS/Install.sh
index a068537d80..cc9671b759 100755
--- a/src/KOKKOS/Install.sh
+++ b/src/KOKKOS/Install.sh
@@ -53,6 +53,7 @@ action angle_cosine_kokkos.cpp angle_cosine.cpp
 action angle_cosine_kokkos.h angle_cosine.h
 action angle_harmonic_kokkos.cpp angle_harmonic.cpp
 action angle_harmonic_kokkos.h angle_harmonic.h
+action angle_spica_kokkos.cpp angle_spica.cpp
 action angle_spica_kokkos.h angle_spica.h
 action atom_kokkos.cpp
 action atom_kokkos.h

From 42b4ff4cc5570d6bdd5afaddbcca214d27bbbb91 Mon Sep 17 00:00:00 2001
From: alphataubio <alphataubio@gmail.com>
Date: Sat, 8 Jun 2024 21:31:31 -0400
Subject: [PATCH 022/169] revert to develop test_angle_style, kokkos_omp test
 is in kokkos-unit-testing branch

---
 unittest/force-styles/test_angle_style.cpp | 126 +--------------------
 1 file changed, 1 insertion(+), 125 deletions(-)

diff --git a/unittest/force-styles/test_angle_style.cpp b/unittest/force-styles/test_angle_style.cpp
index 683ce48877..010fabd6e2 100644
--- a/unittest/force-styles/test_angle_style.cpp
+++ b/unittest/force-styles/test_angle_style.cpp
@@ -138,9 +138,8 @@ LAMMPS *init_lammps(LAMMPS::argv &args, const TestConfig &cfg, const bool newton
     }
 
     command("run 0 post no");
-    command("variable write_data_pair index ii");
     command("write_restart " + cfg.basename + ".restart");
-    command("write_data " + cfg.basename + ".data pair ${write_data_pair}");
+    command("write_data " + cfg.basename + ".data");
     command("write_coeff " + cfg.basename + "-coeffs.in");
 
     return lmp;
@@ -530,126 +529,6 @@ TEST(AngleStyle, omp)
     if (!verbose) ::testing::internal::GetCapturedStdout();
 };
 
-TEST(AngleStyle, kokkos_omp)
-{
-  if (!LAMMPS::is_installed_pkg("KOKKOS")) GTEST_SKIP();
-  if (test_config.skip_tests.count(test_info_->name())) GTEST_SKIP();
-  if (!Info::has_accelerator_feature("KOKKOS", "api", "openmp")) GTEST_SKIP();
-
-  LAMMPS::argv args = {"AngleStyle", "-log", "none", "-echo", "screen", "-nocite",
-                       "-k",        "on",   "t",    "4",     "-sf",    "kk"};
-
-  ::testing::internal::CaptureStdout();
-  LAMMPS *lmp = init_lammps(args, test_config, true);
-
-  std::string output = ::testing::internal::GetCapturedStdout();
-  if (verbose) std::cout << output;
-
-  if (!lmp) {
-    std::cerr << "One or more prerequisite styles with /kk suffix\n"
-    "are not available in this LAMMPS configuration:\n";
-    for (auto &prerequisite : test_config.prerequisites) {
-      std::cerr << prerequisite.first << "_style " << prerequisite.second << "\n";
-    }
-    GTEST_SKIP();
-  }
-
-  EXPECT_THAT(output, StartsWith("LAMMPS ("));
-  EXPECT_THAT(output, HasSubstr("Loop time"));
-
-  // abort if running in parallel and not all atoms are local
-  const int nlocal = lmp->atom->nlocal;
-  ASSERT_EQ(lmp->atom->natoms, nlocal);
-
-  // relax error a bit for KOKKOS package
-  double epsilon = 5.0 * test_config.epsilon;
-
-  ErrorStats stats;
-  auto angle = lmp->force->angle;
-
-  EXPECT_FORCES("init_forces (newton on)", lmp->atom, test_config.init_forces, epsilon);
-  EXPECT_STRESS("init_stress (newton on)", angle->virial, test_config.init_stress, epsilon);
-
-  stats.reset();
-  EXPECT_FP_LE_WITH_EPS(angle->energy, test_config.init_energy, epsilon);
-  if (print_stats) std::cerr << "init_energy stats, newton on: " << stats << std::endl;
-
-  if (!verbose) ::testing::internal::CaptureStdout();
-  run_lammps(lmp);
-  if (!verbose) ::testing::internal::GetCapturedStdout();
-
-  EXPECT_FORCES("run_forces (newton on)", lmp->atom, test_config.run_forces, 10 * epsilon);
-  EXPECT_STRESS("run_stress (newton on)", angle->virial, test_config.run_stress, epsilon);
-
-  stats.reset();
-  int id        = lmp->modify->find_compute("sum");
-  double energy = lmp->modify->compute[id]->compute_scalar();
-  EXPECT_FP_LE_WITH_EPS(angle->energy, test_config.run_energy, epsilon);
-  EXPECT_FP_LE_WITH_EPS(angle->energy, energy, epsilon);
-  if (print_stats) std::cerr << "run_energy  stats, newton on: " << stats << std::endl;
-
-  if (!verbose) ::testing::internal::CaptureStdout();
-  cleanup_lammps(lmp, test_config);
-  lmp = init_lammps(args, test_config, false);
-  if (!verbose) ::testing::internal::GetCapturedStdout();
-
-  // skip over these tests if newton bond is forced to be on
-  if (lmp->force->newton_bond == 0) {
-    angle = lmp->force->angle;
-
-    EXPECT_FORCES("init_forces (newton off)", lmp->atom, test_config.init_forces, epsilon);
-    EXPECT_STRESS("init_stress (newton off)", angle->virial, test_config.init_stress,
-                  2 * epsilon);
-
-    stats.reset();
-    EXPECT_FP_LE_WITH_EPS(angle->energy, test_config.init_energy, epsilon);
-    if (print_stats) std::cerr << "init_energy stats, newton off:" << stats << std::endl;
-
-    if (!verbose) ::testing::internal::CaptureStdout();
-    run_lammps(lmp);
-    if (!verbose) ::testing::internal::GetCapturedStdout();
-
-    EXPECT_FORCES("run_forces (newton off)", lmp->atom, test_config.run_forces, 10 * epsilon);
-    EXPECT_STRESS("run_stress (newton off)", angle->virial, test_config.run_stress, epsilon);
-
-    stats.reset();
-    id     = lmp->modify->find_compute("sum");
-    energy = lmp->modify->compute[id]->compute_scalar();
-    EXPECT_FP_LE_WITH_EPS(angle->energy, test_config.run_energy, epsilon);
-    EXPECT_FP_LE_WITH_EPS(angle->energy, energy, epsilon);
-    if (print_stats) std::cerr << "run_energy  stats, newton off:" << stats << std::endl;
-  }
-
-  if (!verbose) ::testing::internal::CaptureStdout();
-  restart_lammps(lmp, test_config);
-  if (!verbose) ::testing::internal::GetCapturedStdout();
-
-  angle = lmp->force->angle;
-  EXPECT_FORCES("restart_forces", lmp->atom, test_config.init_forces, epsilon);
-  EXPECT_STRESS("restart_stress", angle->virial, test_config.init_stress, epsilon);
-
-  stats.reset();
-  EXPECT_FP_LE_WITH_EPS(angle->energy, test_config.init_energy, epsilon);
-  if (print_stats) std::cerr << "restart_energy stats:" << stats << std::endl;
-
-  if (!verbose) ::testing::internal::CaptureStdout();
-  data_lammps(lmp, test_config);
-  if (!verbose) ::testing::internal::GetCapturedStdout();
-
-  angle = lmp->force->angle;
-  EXPECT_FORCES("data_forces", lmp->atom, test_config.init_forces, epsilon);
-  EXPECT_STRESS("data_stress", angle->virial, test_config.init_stress, epsilon);
-
-  stats.reset();
-  EXPECT_FP_LE_WITH_EPS(angle->energy, test_config.init_energy, epsilon);
-  if (print_stats) std::cerr << "data_energy stats:" << stats << std::endl;
-
-  if (!verbose) ::testing::internal::CaptureStdout();
-  cleanup_lammps(lmp, test_config);
-  if (!verbose) ::testing::internal::GetCapturedStdout();
-};
-
-
 TEST(AngleStyle, numdiff)
 {
     if (!LAMMPS::is_installed_pkg("EXTRA-FIX")) GTEST_SKIP();
@@ -707,9 +586,6 @@ TEST(AngleStyle, single)
 {
     if (test_config.skip_tests.count(test_info_->name())) GTEST_SKIP();
 
-    // angle-spica test not compatible with pair zero
-    if (utils::strmatch(test_config.angle_style, "^spica")) GTEST_SKIP();
-
     LAMMPS::argv args = {"AngleStyle", "-log", "none", "-echo", "screen", "-nocite"};
 
     // create a LAMMPS instance with standard settings to detect the number of atom types

From ca8eb4fb68299f6007f11a4a6902a6699191bcce Mon Sep 17 00:00:00 2001
From: alphataubio <alphataubio@gmail.com>
Date: Sat, 8 Jun 2024 21:57:24 -0400
Subject: [PATCH 023/169] update angle spica test

---
 unittest/force-styles/test_angle_style.cpp | 12 +++++++++---
 unittest/force-styles/tests/in.spica       |  2 --
 2 files changed, 9 insertions(+), 5 deletions(-)

diff --git a/unittest/force-styles/test_angle_style.cpp b/unittest/force-styles/test_angle_style.cpp
index 010fabd6e2..afee85d263 100644
--- a/unittest/force-styles/test_angle_style.cpp
+++ b/unittest/force-styles/test_angle_style.cpp
@@ -138,8 +138,9 @@ LAMMPS *init_lammps(LAMMPS::argv &args, const TestConfig &cfg, const bool newton
     }
 
     command("run 0 post no");
+    command("variable write_data_pair index ii");
     command("write_restart " + cfg.basename + ".restart");
-    command("write_data " + cfg.basename + ".data");
+    command("write_data " + cfg.basename + ".data pair ${write_data_pair}");
     command("write_coeff " + cfg.basename + "-coeffs.in");
 
     return lmp;
@@ -644,8 +645,13 @@ TEST(AngleStyle, single)
                         "extra/angle/per/atom 2 extra/special/per/atom 2",
                         nangletypes));
 
-    command("pair_style zero 8.0");
-    command("pair_coeff * *");
+    if (utils::strmatch(test_config.angle_style, "spica")) {
+      command("pair_style lj/spica 8.0");
+      command("pair_coeff * * lj9_6 0.02 2.5");
+    } else {
+      command("pair_style zero 8.0");
+      command("pair_coeff * *");
+    }
 
     command("angle_style " + test_config.angle_style);
     Angle *angle = lmp->force->angle;
diff --git a/unittest/force-styles/tests/in.spica b/unittest/force-styles/tests/in.spica
index 1a80b2aac9..6739409759 100644
--- a/unittest/force-styles/tests/in.spica
+++ b/unittest/force-styles/tests/in.spica
@@ -13,8 +13,6 @@ variable  dihedral_style  index zero
 variable  improper_style  index zero
 variable  t_target        index 100.0
 
-echo both
-
 atom_style       full
 atom_modify      map array
 neigh_modify     delay 2 every 2 check no

From 1349d7632e7a7cb0f483bde4e41bd5b935c913cd Mon Sep 17 00:00:00 2001
From: Axel Kohlmeyer <akohlmey@gmail.com>
Date: Sat, 22 Jun 2024 20:26:45 -0400
Subject: [PATCH 024/169] flag KOKKOS support for added styles in commands
 lists

---
 doc/src/Commands_bond.rst | 2 +-
 doc/src/Commands_pair.rst | 2 +-
 2 files changed, 2 insertions(+), 2 deletions(-)

diff --git a/doc/src/Commands_bond.rst b/doc/src/Commands_bond.rst
index fcd725d787..9558735858 100644
--- a/doc/src/Commands_bond.rst
+++ b/doc/src/Commands_bond.rst
@@ -100,7 +100,7 @@ OPT.
    * :doc:`mesocnt <angle_mesocnt>`
    * :doc:`mm3 <angle_mm3>`
    * :doc:`quartic (o) <angle_quartic>`
-   * :doc:`spica (o) <angle_spica>`
+   * :doc:`spica (ko) <angle_spica>`
    * :doc:`table (o) <angle_table>`
 
 .. _dihedral:
diff --git a/doc/src/Commands_pair.rst b/doc/src/Commands_pair.rst
index 514785c15c..cd0ada6a4a 100644
--- a/doc/src/Commands_pair.rst
+++ b/doc/src/Commands_pair.rst
@@ -190,7 +190,7 @@ OPT.
    * :doc:`lj/mdf <pair_mdf>`
    * :doc:`lj/relres (o) <pair_lj_relres>`
    * :doc:`lj/spica (gko) <pair_spica>`
-   * :doc:`lj/spica/coul/long (go) <pair_spica>`
+   * :doc:`lj/spica/coul/long (gko) <pair_spica>`
    * :doc:`lj/spica/coul/msm (o) <pair_spica>`
    * :doc:`lj/sf/dipole/sf (go) <pair_dipole>`
    * :doc:`lj/smooth (go) <pair_lj_smooth>`

From 7e7f3c08f4ffaf1944d900eb4f18a64ffb54fef5 Mon Sep 17 00:00:00 2001
From: Axel Kohlmeyer <akohlmey@gmail.com>
Date: Sat, 22 Jun 2024 20:29:26 -0400
Subject: [PATCH 025/169] make check more specific but accelerator compatible

---
 unittest/force-styles/test_angle_style.cpp | 2 +-
 1 file changed, 1 insertion(+), 1 deletion(-)

diff --git a/unittest/force-styles/test_angle_style.cpp b/unittest/force-styles/test_angle_style.cpp
index afee85d263..ecb6c44c71 100644
--- a/unittest/force-styles/test_angle_style.cpp
+++ b/unittest/force-styles/test_angle_style.cpp
@@ -645,7 +645,7 @@ TEST(AngleStyle, single)
                         "extra/angle/per/atom 2 extra/special/per/atom 2",
                         nangletypes));
 
-    if (utils::strmatch(test_config.angle_style, "spica")) {
+    if (utils::strmatch(test_config.angle_style, "^spica")) {
       command("pair_style lj/spica 8.0");
       command("pair_coeff * * lj9_6 0.02 2.5");
     } else {

From 5207b93fd8a1d0d54f9100d4a43b0ebbf35cd36e Mon Sep 17 00:00:00 2001
From: Axel Kohlmeyer <akohlmey@gmail.com>
Date: Sat, 22 Jun 2024 20:33:44 -0400
Subject: [PATCH 026/169] small update for consistency

---
 unittest/force-styles/tests/angle-spica.yaml | 8 ++++++--
 1 file changed, 6 insertions(+), 2 deletions(-)

diff --git a/unittest/force-styles/tests/angle-spica.yaml b/unittest/force-styles/tests/angle-spica.yaml
index 7654be0345..7f88553c70 100644
--- a/unittest/force-styles/tests/angle-spica.yaml
+++ b/unittest/force-styles/tests/angle-spica.yaml
@@ -1,6 +1,6 @@
 ---
 lammps_version: 7 Feb 2024
-tags: generated
+tags:
 date_generated: Wed Jun  5 18:31:11 2024
 epsilon: 1e-12
 skip_tests:
@@ -14,7 +14,11 @@ post_commands: ! |
   pair_style lj/spica 8.0
 input_file: in.spica
 angle_style: spica
-angle_coeff: ! "1  33.5 110.1 \n2  46.1 111.3 \n3  40.0 120.0 \n4  33.0 108.5 \n"
+angle_coeff: ! |
+  1  33.5 110.1
+  2  46.1 111.3
+  3  40.0 120.0
+  4  33.0 108.5
 equilibrium: 4 1.9216075064457565 1.9425514574696887 2.0943951023931953 1.8936822384138474
 extract: ! ""
 natoms: 29

From 21a42c1304ee9534bfd18b09cee8f4b51622d8a4 Mon Sep 17 00:00:00 2001
From: Stan Gerald Moore <stamoor@sandia.gov>
Date: Mon, 24 Jun 2024 14:08:47 -0600
Subject: [PATCH 027/169] Small cleanup

---
 src/KOKKOS/angle_spica_kokkos.cpp             |  5 +----
 src/KOKKOS/pair_lj_spica_coul_long_kokkos.cpp | 22 ++-----------------
 2 files changed, 3 insertions(+), 24 deletions(-)

diff --git a/src/KOKKOS/angle_spica_kokkos.cpp b/src/KOKKOS/angle_spica_kokkos.cpp
index 25cbc1dced..b36923e8b1 100644
--- a/src/KOKKOS/angle_spica_kokkos.cpp
+++ b/src/KOKKOS/angle_spica_kokkos.cpp
@@ -84,11 +84,8 @@ void AngleSPICAKokkos<DeviceType>::compute(int eflag_in, int vflag_in)
     d_vatom = k_vatom.template view<DeviceType>();
   }
 
-  //atomKK->sync(execution_space,datamask_read);
   k_k.template sync<DeviceType>();
   k_theta0.template sync<DeviceType>();
-  //  if (eflag || vflag) atomKK->modified(execution_space,datamask_modify);
-  //  else atomKK->modified(execution_space,F_MASK);
 
   x = atomKK->k_x.template view<DeviceType>();
   f = atomKK->k_f.template view<DeviceType>();
@@ -244,7 +241,6 @@ void AngleSPICAKokkos<DeviceType>::operator()(TagAngleSPICACompute<NEWTON_BOND,E
     }
   }
 
-
   // force & energy
 
   const F_FLOAT dtheta = acos(c) - d_theta0[type];
@@ -569,6 +565,7 @@ void AngleSPICAKokkos<DeviceType>::ev_tally13(EV_FLOAT &ev, const int i, const i
     }
   }
 }
+
 /* ---------------------------------------------------------------------- */
 
 namespace LAMMPS_NS {
diff --git a/src/KOKKOS/pair_lj_spica_coul_long_kokkos.cpp b/src/KOKKOS/pair_lj_spica_coul_long_kokkos.cpp
index 37cbe7d17f..860055b62b 100644
--- a/src/KOKKOS/pair_lj_spica_coul_long_kokkos.cpp
+++ b/src/KOKKOS/pair_lj_spica_coul_long_kokkos.cpp
@@ -75,7 +75,6 @@ void PairLJSPICACoulLongKokkos<DeviceType>::compute(int eflag_in, int vflag_in)
   eflag = eflag_in;
   vflag = vflag_in;
 
-
   if (neighflag == FULL) no_virial_fdotr_compute = 1;
 
   ev_init(eflag,vflag,0);
@@ -119,11 +118,8 @@ void PairLJSPICACoulLongKokkos<DeviceType>::compute(int eflag_in, int vflag_in)
 
   // loop over neighbors of my atoms
 
-  // FIXME: taken from pair_lj_charmmfsw_coul_long, is it needed ???
   copymode = 1;
 
-  //EV_FLOAT ev = pair_compute<PairLJSPICACoulLongKokkos<DeviceType>,void >(this,(NeighListKokkos<DeviceType>*)list);
-
   EV_FLOAT ev;
   if (ncoultablebits)
     ev = pair_compute<PairLJSPICACoulLongKokkos<DeviceType>,CoulLongTable<1> >
@@ -132,7 +128,7 @@ void PairLJSPICACoulLongKokkos<DeviceType>::compute(int eflag_in, int vflag_in)
     ev = pair_compute<PairLJSPICACoulLongKokkos<DeviceType>,CoulLongTable<0> >
       (this,(NeighListKokkos<DeviceType>*)list);
 
-  if (eflag) {
+  if (eflag_global) {
     eng_vdwl += ev.evdwl;
     eng_coul += ev.ecoul;
   }
@@ -158,6 +154,7 @@ void PairLJSPICACoulLongKokkos<DeviceType>::compute(int eflag_in, int vflag_in)
 
   if (vflag_fdotr) pair_virial_fdotr_compute(this);
 
+  copymode = 0;
 }
 
 /* ----------------------------------------------------------------------
@@ -208,7 +205,6 @@ compute_fpair(const F_FLOAT& rsq, const int& i, const int&j, const int& itype, c
   return a* ( lj_1*r6inv*b - lj_2 * r2inv);
 }
 
-
 /* ----------------------------------------------------------------------
    compute pair potential energy between atoms i and j
    ---------------------------------------------------------------------- */
@@ -325,11 +321,8 @@ compute_fcoul(const F_FLOAT& rsq, const int& /*i*/, const int&j,
 
     return forcecoul*rinv*rinv;
   }
-
-
 }
 
-
 /* ----------------------------------------------------------------------
    compute coulomb pair potential energy between atoms i and j
 ------------------------------------------------------------------------- */
@@ -366,8 +359,6 @@ compute_ecoul(const F_FLOAT& rsq, const int& /*i*/, const int&j,
   }
 }
 
-
-
 /* ----------------------------------------------------------------------
    allocate all arrays
 ------------------------------------------------------------------------- */
@@ -403,12 +394,10 @@ void PairLJSPICACoulLongKokkos<DeviceType>::settings(int narg, char **arg)
   PairLJSPICACoulLong::settings(1,arg);
 }
 
-
 /* ----------------------------------------------------------------------
    init tables
 ------------------------------------------------------------------------- */
 
-
 template<class DeviceType>
 void PairLJSPICACoulLongKokkos<DeviceType>::init_tables(double cut_coul, double *cut_respa)
 {
@@ -512,8 +501,6 @@ void PairLJSPICACoulLongKokkos<DeviceType>::init_tables(double cut_coul, double
   }
 }
 
-
-
 /* ----------------------------------------------------------------------
    init specific to this pair style
 ------------------------------------------------------------------------- */
@@ -523,9 +510,6 @@ void PairLJSPICACoulLongKokkos<DeviceType>::init_style()
 {
   PairLJSPICACoulLong::init_style();
 
-  //Kokkos::deep_copy(d_cut_ljsq,cut_ljsq);
-  //Kokkos::deep_copy(d_cut_coulsq,cut_coulsq);
-
   // error if rRESPA with inner levels
 
   if (update->whichflag == 1 && utils::strmatch(update->integrate_style,"^respa")) {
@@ -581,8 +565,6 @@ double PairLJSPICACoulLongKokkos<DeviceType>::init_one(int i, int j)
   return cutone;
 }
 
-
-
 namespace LAMMPS_NS {
 template class PairLJSPICACoulLongKokkos<LMPDeviceType>;
 #ifdef LMP_KOKKOS_GPU

From 43bace67481b259978929e94ea709fc06898ced7 Mon Sep 17 00:00:00 2001
From: Stan Moore <stamoor@sandia.gov>
Date: Mon, 24 Jun 2024 15:16:37 -0600
Subject: [PATCH 028/169] Fix typo

---
 src/KOKKOS/Install.sh | 4 ++--
 1 file changed, 2 insertions(+), 2 deletions(-)

diff --git a/src/KOKKOS/Install.sh b/src/KOKKOS/Install.sh
index 62fa0d1cec..ed1e093642 100755
--- a/src/KOKKOS/Install.sh
+++ b/src/KOKKOS/Install.sh
@@ -346,8 +346,8 @@ action pair_lj_gromacs_coul_gromacs_kokkos.cpp pair_lj_gromacs_coul_gromacs.cpp
 action pair_lj_gromacs_coul_gromacs_kokkos.h pair_lj_gromacs_coul_gromacs.h
 action pair_lj_gromacs_kokkos.cpp pair_lj_gromacs.cpp
 action pair_lj_gromacs_kokkos.h pair_lj_gromacs.h
-action pair_lj_spica_coul_long_kokkos.cpp pair_lj_coul_long_spica.cpp
-action pair_lj_spica_coul_long_kokkos.h pair_lj_coul_long_spica.h
+action pair_lj_spica_coul_long_kokkos.cpp pair_lj_spica_coul_long.cpp
+action pair_lj_spica_coul_long_kokkos.h pair_lj_spica_coul_long.h
 action pair_lj_spica_kokkos.cpp pair_lj_spica.cpp
 action pair_lj_spica_kokkos.h pair_lj_spica.h
 action pair_meam_kokkos.cpp pair_meam.cpp

From 5442446460131bfed3b19bf86501f112ddf60db1 Mon Sep 17 00:00:00 2001
From: alphataubio <alphataubio@gmail.com>
Date: Mon, 24 Jun 2024 17:44:07 -0400
Subject: [PATCH 029/169] remove commented out code

---
 src/KOKKOS/pair_lj_spica_coul_long_kokkos.cpp | 66 -------------------
 src/KOKKOS/pair_lj_spica_kokkos.cpp           | 28 --------
 2 files changed, 94 deletions(-)

diff --git a/src/KOKKOS/pair_lj_spica_coul_long_kokkos.cpp b/src/KOKKOS/pair_lj_spica_coul_long_kokkos.cpp
index 860055b62b..1f7573836a 100644
--- a/src/KOKKOS/pair_lj_spica_coul_long_kokkos.cpp
+++ b/src/KOKKOS/pair_lj_spica_coul_long_kokkos.cpp
@@ -174,30 +174,6 @@ compute_fpair(const F_FLOAT& rsq, const int& i, const int&j, const int& itype, c
   const F_FLOAT lj_1 =  (STACKPARAMS?m_params[itype][jtype].lj1:params(itype,jtype).lj1);
   const F_FLOAT lj_2 =  (STACKPARAMS?m_params[itype][jtype].lj2:params(itype,jtype).lj2);
 
-  /*if (ljt == LJ12_4) {
-
-    const F_FLOAT r4inv=r2inv*r2inv;
-    return r4inv*(lj_1*r4inv*r4inv - lj_2) * r2inv;
-
-  } else if (ljt == LJ9_6) {
-
-    const F_FLOAT r3inv = r2inv*sqrt(r2inv);
-    const F_FLOAT r6inv = r3inv*r3inv;
-    return r6inv*(lj_1*r3inv - lj_2) * r2inv;
-
-  } else if (ljt == LJ12_6) {
-
-    const double r6inv = r2inv*r2inv*r2inv;
-    return r6inv*(lj_1*r6inv - lj_2) * r2inv;
-
-  } else if (ljt == LJ12_5) {
-
-    const F_FLOAT r5inv = r2inv*r2inv*sqrt(r2inv);
-    const F_FLOAT r7inv = r5inv*r2inv;
-    return r5inv*(lj_1*r7inv - lj_2) * r2inv;
-
-  }
-  if (ljt!=LJ12_4 && ljt!=LJ9_6 && ljt!=LJ12_6 && ljt!=LJ12_5) return 0.0;*/
   const F_FLOAT r4inv=r2inv*r2inv;
   const F_FLOAT r6inv=r2inv*r4inv;
   const F_FLOAT a = ljt==LJ12_4?r4inv:(ljt==LJ12_5?r4inv*sqrt(r2inv):r6inv);
@@ -225,18 +201,14 @@ compute_evdwl(const F_FLOAT& rsq, const int& i, const int&j, const int& itype, c
 
   if (ljt == LJ12_4) {
     const F_FLOAT r4inv=r2inv*r2inv;
-
     return r4inv*(lj_3*r4inv*r4inv - lj_4) - offset;
-
   } else if (ljt == LJ9_6) {
     const F_FLOAT r3inv = r2inv*sqrt(r2inv);
     const F_FLOAT r6inv = r3inv*r3inv;
     return r6inv*(lj_3*r3inv - lj_4) - offset;
-
   } else if (ljt == LJ12_6) {
     const double r6inv = r2inv*r2inv*r2inv;
     return r6inv*(lj_3*r6inv - lj_4) - offset;
-
   } else if (ljt == LJ12_5) {
     const F_FLOAT r5inv = r2inv*r2inv*sqrt(r2inv);
     const F_FLOAT r7inv = r5inv*r2inv;
@@ -257,44 +229,6 @@ compute_fcoul(const F_FLOAT& rsq, const int& /*i*/, const int&j,
               const int& /*itype*/, const int& /*jtype*/,
               const F_FLOAT& factor_coul, const F_FLOAT& qtmp) const {
 
-/*
-
-        r2inv = 1.0 / rsq;
-        const int ljt = lj_type[itype][jtype];
-
-        if (rsq < cut_coulsq) {
-          if (!ncoultablebits || rsq <= tabinnersq) {
-            r = sqrt(rsq);
-            grij = g_ewald * r;
-            expm2 = exp(-grij * grij);
-            t = 1.0 / (1.0 + EWALD_P * grij);
-            erfc = t * (A1 + t * (A2 + t * (A3 + t * (A4 + t * A5)))) * expm2;
-            prefactor = qqrd2e * qtmp * q[j] / r;
-            forcecoul = prefactor * (erfc + EWALD_F * grij * expm2);
-            if (EFLAG) ecoul = prefactor * erfc;
-            if (factor_coul < 1.0) {
-              forcecoul -= (1.0 - factor_coul) * prefactor;
-              if (EFLAG) ecoul -= (1.0 - factor_coul) * prefactor;
-            }
-          } else {
-            union_int_float_t rsq_lookup;
-            rsq_lookup.f = rsq;
-            itable = rsq_lookup.i & ncoulmask;
-            itable >>= ncoulshiftbits;
-            fraction = (rsq_lookup.f - rtable[itable]) * drtable[itable];
-            table = ftable[itable] + fraction * dftable[itable];
-            forcecoul = qtmp * q[j] * table;
-            if (EFLAG) ecoul = qtmp * q[j] * (etable[itable] + fraction * detable[itable]);
-            if (factor_coul < 1.0) {
-              table = ctable[itable] + fraction * dctable[itable];
-              prefactor = qtmp * q[j] * table;
-              forcecoul -= (1.0 - factor_coul) * prefactor;
-              if (EFLAG) ecoul -= (1.0 - factor_coul) * prefactor;
-            }
-          }
-        }
-*/
-
   if (Specialisation::DoTable && rsq > tabinnersq) {
     union_int_float_t rsq_lookup;
     rsq_lookup.f = rsq;
diff --git a/src/KOKKOS/pair_lj_spica_kokkos.cpp b/src/KOKKOS/pair_lj_spica_kokkos.cpp
index a6a31b31a2..70376d1f63 100644
--- a/src/KOKKOS/pair_lj_spica_kokkos.cpp
+++ b/src/KOKKOS/pair_lj_spica_kokkos.cpp
@@ -147,30 +147,6 @@ compute_fpair(const F_FLOAT& rsq, const int& i, const int&j, const int& itype, c
   const F_FLOAT lj_1 =  (STACKPARAMS?m_params[itype][jtype].lj1:params(itype,jtype).lj1);
   const F_FLOAT lj_2 =  (STACKPARAMS?m_params[itype][jtype].lj2:params(itype,jtype).lj2);
 
-  /*if (ljt == LJ12_4) {
-
-    const F_FLOAT r4inv=r2inv*r2inv;
-    return r4inv*(lj_1*r4inv*r4inv - lj_2) * r2inv;
-
-  } else if (ljt == LJ9_6) {
-
-    const F_FLOAT r3inv = r2inv*sqrt(r2inv);
-    const F_FLOAT r6inv = r3inv*r3inv;
-    return r6inv*(lj_1*r3inv - lj_2) * r2inv;
-
-  } else if (ljt == LJ12_6) {
-
-    const double r6inv = r2inv*r2inv*r2inv;
-    return r6inv*(lj_1*r6inv - lj_2) * r2inv;
-
-  } else if (ljt == LJ12_5) {
-
-    const F_FLOAT r5inv = r2inv*r2inv*sqrt(r2inv);
-    const F_FLOAT r7inv = r5inv*r2inv;
-    return r5inv*(lj_1*r7inv - lj_2) * r2inv;
-
-  }
-  if (ljt!=LJ12_4 && ljt!=LJ9_6 && ljt!=LJ12_6 && ljt!=LJ12_5) return 0.0;*/
   const F_FLOAT r4inv=r2inv*r2inv;
   const F_FLOAT r6inv=r2inv*r4inv;
   const F_FLOAT a = ljt==LJ12_4?r4inv:(ljt==LJ12_5?r4inv*sqrt(r2inv):r6inv);
@@ -194,18 +170,14 @@ compute_evdwl(const F_FLOAT& rsq, const int& i, const int&j, const int& itype, c
 
   if (ljt == LJ12_4) {
     const F_FLOAT r4inv=r2inv*r2inv;
-
     return r4inv*(lj_3*r4inv*r4inv - lj_4) - offset;
-
   } else if (ljt == LJ9_6) {
     const F_FLOAT r3inv = r2inv*sqrt(r2inv);
     const F_FLOAT r6inv = r3inv*r3inv;
     return r6inv*(lj_3*r3inv - lj_4) - offset;
-
   } else if (ljt == LJ12_6) {
     const double r6inv = r2inv*r2inv*r2inv;
     return r6inv*(lj_3*r6inv - lj_4) - offset;
-
   } else if (ljt == LJ12_5) {
     const F_FLOAT r5inv = r2inv*r2inv*sqrt(r2inv);
     const F_FLOAT r7inv = r5inv*r2inv;

From bf4aab68d353cd7bd54c0baa8f900aa87b584ad6 Mon Sep 17 00:00:00 2001
From: alphataubio <alphataubio@gmail.com>
Date: Mon, 24 Jun 2024 17:45:53 -0400
Subject: [PATCH 030/169] update sdk -> spica

---
 examples/PACKAGES/cgspica/sds-monolayer/in.sds-regular | 4 ++--
 1 file changed, 2 insertions(+), 2 deletions(-)

diff --git a/examples/PACKAGES/cgspica/sds-monolayer/in.sds-regular b/examples/PACKAGES/cgspica/sds-monolayer/in.sds-regular
index e64882aaa0..2f80847fe0 100644
--- a/examples/PACKAGES/cgspica/sds-monolayer/in.sds-regular
+++ b/examples/PACKAGES/cgspica/sds-monolayer/in.sds-regular
@@ -5,9 +5,9 @@ dimension       3
 atom_style      full
 processors  * * 1
 
-pair_style lj/sdk/coul/long 15.0 # compatible with "lj/spica/coul/long"
+pair_style lj/spica/coul/long 15.0
 bond_style      harmonic
-angle_style     sdk # compatible with "spica"
+angle_style     spica 
 special_bonds   lj/coul 0.0 0.0 1.0
 
 read_data       data.sds.gz

From 0de8192a9b92c52908d6022db07b42a8b2946cab Mon Sep 17 00:00:00 2001
From: "Megan J. McCarthy" <megmcca@sandia.gov>
Date: Thu, 27 Jun 2024 22:31:59 -0600
Subject: [PATCH 031/169] add kokkosable variable

---
 src/angle.cpp    | 2 +-
 src/angle.h      | 2 +-
 src/dihedral.cpp | 2 +-
 src/dihedral.h   | 2 +-
 src/improper.cpp | 2 +-
 src/improper.h   | 2 +-
 6 files changed, 6 insertions(+), 6 deletions(-)

diff --git a/src/angle.cpp b/src/angle.cpp
index 79893cc52f..ccb53dc84f 100644
--- a/src/angle.cpp
+++ b/src/angle.cpp
@@ -50,7 +50,7 @@ Angle::Angle(LAMMPS *_lmp) : Pointers(_lmp)
   datamask_read = ALL_MASK;
   datamask_modify = ALL_MASK;
 
-  copymode = 0;
+  copymode = kokkosable = 0;
 }
 
 /* ---------------------------------------------------------------------- */
diff --git a/src/angle.h b/src/angle.h
index 542bad4911..759f1a1aa9 100644
--- a/src/angle.h
+++ b/src/angle.h
@@ -44,7 +44,7 @@ class Angle : protected Pointers {
 
   ExecutionSpace execution_space;
   unsigned int datamask_read, datamask_modify;
-  int copymode;
+  int copymode, kokkosable;
 
   Angle(class LAMMPS *);
   ~Angle() override;
diff --git a/src/dihedral.cpp b/src/dihedral.cpp
index 3e995fc405..2f591b1fc1 100644
--- a/src/dihedral.cpp
+++ b/src/dihedral.cpp
@@ -48,7 +48,7 @@ Dihedral::Dihedral(LAMMPS *_lmp) : Pointers(_lmp)
   datamask_read = ALL_MASK;
   datamask_modify = ALL_MASK;
 
-  copymode = 0;
+  copymode = kokkosable = 0;
 }
 
 /* ---------------------------------------------------------------------- */
diff --git a/src/dihedral.h b/src/dihedral.h
index cf3d3f7d9a..34210929cd 100644
--- a/src/dihedral.h
+++ b/src/dihedral.h
@@ -41,7 +41,7 @@ class Dihedral : protected Pointers {
 
   ExecutionSpace execution_space;
   unsigned int datamask_read, datamask_modify;
-  int copymode;
+  int copymode, kokkosable;
 
   Dihedral(class LAMMPS *);
   ~Dihedral() override;
diff --git a/src/improper.cpp b/src/improper.cpp
index dd4b1b2b25..3476bcdb50 100644
--- a/src/improper.cpp
+++ b/src/improper.cpp
@@ -47,7 +47,7 @@ Improper::Improper(LAMMPS *_lmp) : Pointers(_lmp)
   datamask_read = ALL_MASK;
   datamask_modify = ALL_MASK;
 
-  copymode = 0;
+  copymode = kokkosable = 0;
 }
 
 /* ---------------------------------------------------------------------- */
diff --git a/src/improper.h b/src/improper.h
index 22a5d09926..400e950967 100644
--- a/src/improper.h
+++ b/src/improper.h
@@ -46,7 +46,7 @@ class Improper : protected Pointers {
 
   ExecutionSpace execution_space;
   unsigned int datamask_read, datamask_modify;
-  int copymode;
+  int copymode, kokkosable;
 
   Improper(class LAMMPS *);
   ~Improper() override;

From 9fef3b68e02c86ecf6a489d9fef19155e2be05ae Mon Sep 17 00:00:00 2001
From: "Megan J. McCarthy" <megmcca@sandia.gov>
Date: Thu, 27 Jun 2024 22:36:15 -0600
Subject: [PATCH 032/169] update deallocate, suffix flags

---
 src/angle_hybrid.cpp    | 37 +++++++++++++++++++------------------
 src/angle_hybrid.h      |  6 +++---
 src/dihedral_hybrid.cpp | 35 +++++++++++++++++------------------
 src/dihedral_hybrid.h   |  5 +++--
 src/improper_hybrid.cpp | 37 +++++++++++++++++++------------------
 src/improper_hybrid.h   |  5 +++--
 6 files changed, 64 insertions(+), 61 deletions(-)

diff --git a/src/angle_hybrid.cpp b/src/angle_hybrid.cpp
index 0c61970a1f..a015882a15 100644
--- a/src/angle_hybrid.cpp
+++ b/src/angle_hybrid.cpp
@@ -48,14 +48,7 @@ AngleHybrid::~AngleHybrid()
     delete[] keywords;
   }
 
-  if (allocated) {
-    memory->destroy(setflag);
-    memory->destroy(map);
-    delete[] nanglelist;
-    delete[] maxangle;
-    for (int i = 0; i < nstyles; i++) memory->destroy(anglelist[i]);
-    delete[] anglelist;
-  }
+  deallocate();
 }
 
 /* ---------------------------------------------------------------------- */
@@ -171,6 +164,22 @@ void AngleHybrid::allocate()
   for (int m = 0; m < nstyles; m++) anglelist[m] = nullptr;
 }
 
+/* ---------------------------------------------------------------------- */
+
+void AngleHybrid::deallocate()
+{
+  if (!allocated) return;
+
+  allocated = 0;
+
+  memory->destroy(setflag);
+  memory->destroy(map);
+  delete[] nanglelist;
+  delete[] maxangle;
+  for (int i = 0; i < nstyles; i++) memory->destroy(anglelist[i]);
+  delete[] anglelist;
+}
+
 /* ----------------------------------------------------------------------
    create one angle style for each arg in list
 ------------------------------------------------------------------------- */
@@ -190,15 +199,7 @@ void AngleHybrid::settings(int narg, char **arg)
     delete[] keywords;
   }
 
-  if (allocated) {
-    memory->destroy(setflag);
-    memory->destroy(map);
-    delete[] nanglelist;
-    delete[] maxangle;
-    for (i = 0; i < nstyles; i++) memory->destroy(anglelist[i]);
-    delete[] anglelist;
-  }
-  allocated = 0;
+  deallocate();
 
   // allocate list of sub-styles
 
@@ -367,7 +368,7 @@ void AngleHybrid::read_restart(FILE *fp)
     keywords[m] = new char[n];
     if (me == 0) utils::sfread(FLERR, keywords[m], sizeof(char), n, fp, nullptr, error);
     MPI_Bcast(keywords[m], n, MPI_CHAR, 0, world);
-    styles[m] = force->new_angle(keywords[m], 0, dummy);
+    styles[m] = force->new_angle(keywords[m], 1, dummy);
     styles[m]->read_restart_settings(fp);
   }
 }
diff --git a/src/angle_hybrid.h b/src/angle_hybrid.h
index 474ce89673..a6da29245e 100644
--- a/src/angle_hybrid.h
+++ b/src/angle_hybrid.h
@@ -42,14 +42,14 @@ class AngleHybrid : public Angle {
   double single(int, int, int, int) override;
   double memory_usage() override;
 
- private:
+ protected:
   int *map;    // which style each angle type points to
-
   int *nanglelist;     // # of angles in sub-style anglelists
   int *maxangle;       // max # of angles sub-style lists can store
   int ***anglelist;    // anglelist for each sub-style
 
-  void allocate();
+  virtual void allocate();
+  virtual void deallocate();
 };
 
 }    // namespace LAMMPS_NS
diff --git a/src/dihedral_hybrid.cpp b/src/dihedral_hybrid.cpp
index 4ee0ffdad9..3671391f5d 100644
--- a/src/dihedral_hybrid.cpp
+++ b/src/dihedral_hybrid.cpp
@@ -48,14 +48,7 @@ DihedralHybrid::~DihedralHybrid()
     delete[] keywords;
   }
 
-  if (allocated) {
-    memory->destroy(setflag);
-    memory->destroy(map);
-    delete[] ndihedrallist;
-    delete[] maxdihedral;
-    for (int i = 0; i < nstyles; i++) memory->destroy(dihedrallist[i]);
-    delete[] dihedrallist;
-  }
+  deallocate();
 }
 
 /* ---------------------------------------------------------------------- */
@@ -172,6 +165,20 @@ void DihedralHybrid::allocate()
   for (int m = 0; m < nstyles; m++) dihedrallist[m] = nullptr;
 }
 
+void DihedralHybrid::deallocate()
+{
+  if (!allocated) return;
+
+  allocated = 0;
+
+  memory->destroy(setflag);
+  memory->destroy(map);
+  delete[] ndihedrallist;
+  delete[] maxdihedral;
+  for (int i = 0; i < nstyles; i++) memory->destroy(dihedrallist[i]);
+  delete[] dihedrallist;
+}
+
 /* ----------------------------------------------------------------------
    create one dihedral style for each arg in list
 ------------------------------------------------------------------------- */
@@ -191,15 +198,7 @@ void DihedralHybrid::settings(int narg, char **arg)
     delete[] keywords;
   }
 
-  if (allocated) {
-    memory->destroy(setflag);
-    memory->destroy(map);
-    delete[] ndihedrallist;
-    delete[] maxdihedral;
-    for (i = 0; i < nstyles; i++) memory->destroy(dihedrallist[i]);
-    delete[] dihedrallist;
-  }
-  allocated = 0;
+  deallocate();
 
   // allocate list of sub-styles
 
@@ -365,7 +364,7 @@ void DihedralHybrid::read_restart(FILE *fp)
     keywords[m] = new char[n];
     if (me == 0) utils::sfread(FLERR, keywords[m], sizeof(char), n, fp, nullptr, error);
     MPI_Bcast(keywords[m], n, MPI_CHAR, 0, world);
-    styles[m] = force->new_dihedral(keywords[m], 0, dummy);
+    styles[m] = force->new_dihedral(keywords[m], 1, dummy);
     styles[m]->read_restart_settings(fp);
   }
 }
diff --git a/src/dihedral_hybrid.h b/src/dihedral_hybrid.h
index b7d4013afe..debc8a9d8d 100644
--- a/src/dihedral_hybrid.h
+++ b/src/dihedral_hybrid.h
@@ -40,14 +40,15 @@ class DihedralHybrid : public Dihedral {
   void read_restart(FILE *) override;
   double memory_usage() override;
 
- private:
+ protected:
   int *map;    // which style each dihedral type points to
 
   int *ndihedrallist;     // # of dihedrals in sub-style dihedrallists
   int *maxdihedral;       // max # of dihedrals sub-style lists can store
   int ***dihedrallist;    // dihedrallist for each sub-style
 
-  void allocate();
+  virtual void allocate();
+  virtual void deallocate();
 };
 
 }    // namespace LAMMPS_NS
diff --git a/src/improper_hybrid.cpp b/src/improper_hybrid.cpp
index a847b7bc95..5337f062b4 100644
--- a/src/improper_hybrid.cpp
+++ b/src/improper_hybrid.cpp
@@ -48,14 +48,7 @@ ImproperHybrid::~ImproperHybrid()
     delete[] keywords;
   }
 
-  if (allocated) {
-    memory->destroy(setflag);
-    memory->destroy(map);
-    delete[] nimproperlist;
-    delete[] maximproper;
-    for (int i = 0; i < nstyles; i++) memory->destroy(improperlist[i]);
-    delete[] improperlist;
-  }
+  deallocate();
 }
 
 /* ---------------------------------------------------------------------- */
@@ -172,6 +165,22 @@ void ImproperHybrid::allocate()
   for (int m = 0; m < nstyles; m++) improperlist[m] = nullptr;
 }
 
+/* ---------------------------------------------------------------------- */
+
+void ImproperHybrid::deallocate()
+{
+  if (!allocated) return;
+
+  allocated = 0;
+
+  memory->destroy(setflag);
+  memory->destroy(map);
+  delete[] nimproperlist;
+  delete[] maximproper;
+  for (int i = 0; i < nstyles; i++) memory->destroy(improperlist[i]);
+  delete[] improperlist;
+}
+
 /* ----------------------------------------------------------------------
    create one improper style for each arg in list
 ------------------------------------------------------------------------- */
@@ -191,15 +200,7 @@ void ImproperHybrid::settings(int narg, char **arg)
     delete[] keywords;
   }
 
-  if (allocated) {
-    memory->destroy(setflag);
-    memory->destroy(map);
-    delete[] nimproperlist;
-    delete[] maximproper;
-    for (i = 0; i < nstyles; i++) memory->destroy(improperlist[i]);
-    delete[] improperlist;
-  }
-  allocated = 0;
+  deallocate();
 
   // allocate list of sub-styles
 
@@ -357,7 +358,7 @@ void ImproperHybrid::read_restart(FILE *fp)
     keywords[m] = new char[n];
     if (me == 0) utils::sfread(FLERR, keywords[m], sizeof(char), n, fp, nullptr, error);
     MPI_Bcast(keywords[m], n, MPI_CHAR, 0, world);
-    styles[m] = force->new_improper(keywords[m], 0, dummy);
+    styles[m] = force->new_improper(keywords[m], 1, dummy);
     styles[m]->read_restart_settings(fp);
   }
 }
diff --git a/src/improper_hybrid.h b/src/improper_hybrid.h
index e7cb8383d4..89a4664da2 100644
--- a/src/improper_hybrid.h
+++ b/src/improper_hybrid.h
@@ -40,14 +40,15 @@ class ImproperHybrid : public Improper {
   void read_restart(FILE *) override;
   double memory_usage() override;
 
- private:
+ protected:
   int *map;    // which style each improper type points to
 
   int *nimproperlist;     // # of impropers in sub-style improperlists
   int *maximproper;       // max # of impropers sub-style lists can store
   int ***improperlist;    // improperlist for each sub-style
 
-  void allocate();
+  virtual void allocate();
+  virtual void deallocate();
 };
 
 }    // namespace LAMMPS_NS

From 4fd14f4e1c151687993de7fa6976363c88d931d3 Mon Sep 17 00:00:00 2001
From: "Megan J. McCarthy" <megmcca@sandia.gov>
Date: Thu, 27 Jun 2024 22:44:25 -0600
Subject: [PATCH 033/169] update install actions

---
 src/KOKKOS/Install.sh | 6 ++++++
 1 file changed, 6 insertions(+)

diff --git a/src/KOKKOS/Install.sh b/src/KOKKOS/Install.sh
index aa920981e2..35a578867b 100755
--- a/src/KOKKOS/Install.sh
+++ b/src/KOKKOS/Install.sh
@@ -53,6 +53,8 @@ action angle_cosine_kokkos.cpp angle_cosine.cpp
 action angle_cosine_kokkos.h angle_cosine.h
 action angle_harmonic_kokkos.cpp angle_harmonic.cpp
 action angle_harmonic_kokkos.h angle_harmonic.h
+action angle_hybrid_kokkos.cpp angle_hybrid.cpp
+action angle_hybrid_kokkos.h angle_hybrid.h
 action atom_kokkos.cpp
 action atom_kokkos.h
 action atom_map_kokkos.cpp
@@ -116,6 +118,8 @@ action dihedral_harmonic_kokkos.cpp dihedral_harmonic.cpp
 action dihedral_harmonic_kokkos.h dihedral_harmonic.h
 action dihedral_opls_kokkos.cpp dihedral_opls.cpp
 action dihedral_opls_kokkos.h dihedral_opls.h
+action dihedral_hybrid_kokkos.cpp dihedral_hybrid.cpp
+action dihedral_hybrid_kokkos.h dihedral_hybrid.h
 action domain_kokkos.cpp
 action domain_kokkos.h
 action dynamical_matrix_kokkos.cpp dynamical_matrix.cpp
@@ -205,6 +209,8 @@ action improper_class2_kokkos.cpp improper_class2.cpp
 action improper_class2_kokkos.h improper_class2.h
 action improper_harmonic_kokkos.cpp improper_harmonic.cpp
 action improper_harmonic_kokkos.h improper_harmonic.h
+action improper_hybrid_kokkos.cpp improper_hybrid.cpp
+action improper_hybrid_kokkos.h improper_hybrid.h
 action kissfft_kokkos.h kissfft.h
 action kokkos_base_fft.h fft3d.h
 action kokkos_base.h

From 62d564f81a3afdf9ac144f9d8069fbd95c5d06d7 Mon Sep 17 00:00:00 2001
From: "Megan J. McCarthy" <megmcca@sandia.gov>
Date: Thu, 27 Jun 2024 22:49:03 -0600
Subject: [PATCH 034/169] add hybrid kk for angle, dihedral, improper styles

---
 src/KOKKOS/angle_hybrid_kokkos.cpp    | 215 ++++++++++++++++++++++++++
 src/KOKKOS/angle_hybrid_kokkos.h      |  58 +++++++
 src/KOKKOS/dihedral_hybrid_kokkos.cpp | 215 ++++++++++++++++++++++++++
 src/KOKKOS/dihedral_hybrid_kokkos.h   |  58 +++++++
 src/KOKKOS/improper_hybrid_kokkos.cpp | 215 ++++++++++++++++++++++++++
 src/KOKKOS/improper_hybrid_kokkos.h   |  58 +++++++
 6 files changed, 819 insertions(+)
 create mode 100644 src/KOKKOS/angle_hybrid_kokkos.cpp
 create mode 100644 src/KOKKOS/angle_hybrid_kokkos.h
 create mode 100644 src/KOKKOS/dihedral_hybrid_kokkos.cpp
 create mode 100644 src/KOKKOS/dihedral_hybrid_kokkos.h
 create mode 100644 src/KOKKOS/improper_hybrid_kokkos.cpp
 create mode 100644 src/KOKKOS/improper_hybrid_kokkos.h

diff --git a/src/KOKKOS/angle_hybrid_kokkos.cpp b/src/KOKKOS/angle_hybrid_kokkos.cpp
new file mode 100644
index 0000000000..a3ec21a5c5
--- /dev/null
+++ b/src/KOKKOS/angle_hybrid_kokkos.cpp
@@ -0,0 +1,215 @@
+/* ----------------------------------------------------------------------
+   LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
+   https://www.lammps.org/, Sandia National Laboratories
+   LAMMPS development team: developers@lammps.org
+
+   Copyright (2003) Sandia Corporation.  Under the terms of Contract
+   DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
+   certain rights in this software.  This software is distributed under
+   the GNU General Public License.
+
+   See the README file in the top-level LAMMPS directory.
+------------------------------------------------------------------------- */
+
+#include "angle_hybrid_kokkos.h"
+
+#include "atom_kokkos.h"
+#include "atom_masks.h"
+#include "comm.h"
+#include "error.h"
+#include "force.h"
+#include "kokkos.h"
+#include "memory_kokkos.h"
+#include "neighbor_kokkos.h"
+
+#include <cstring>
+
+using namespace LAMMPS_NS;
+
+#define EXTRA 1000
+
+/* ---------------------------------------------------------------------- */
+
+AngleHybridKokkos::AngleHybridKokkos(LAMMPS *lmp) : AngleHybrid(lmp)
+{
+  kokkosable = 1;
+
+  atomKK = (AtomKokkos *) atom;
+  neighborKK = (NeighborKokkos *) neighbor;
+
+  execution_space = Device;
+
+  datamask_read = EMPTY_MASK;
+  datamask_modify = EMPTY_MASK;
+}
+
+/* ---------------------------------------------------------------------- */
+
+AngleHybridKokkos::~AngleHybridKokkos()
+{
+  deallocate();
+}
+
+/* ---------------------------------------------------------------------- */
+
+void AngleHybridKokkos::compute(int eflag, int vflag)
+{
+  // save ptrs to original anglelist
+
+  int nanglelist_orig = neighbor->nanglelist;
+  neighborKK->k_anglelist.sync_device();
+  auto k_anglelist_orig = neighborKK->k_anglelist;
+  auto d_anglelist_orig = k_anglelist_orig.d_view;
+  auto d_nanglelist = k_nanglelist.d_view;
+  auto h_nanglelist = k_nanglelist.h_view;
+
+  // if this is re-neighbor step, create sub-style anglelists
+  // nanglelist[] = length of each sub-style list
+  // realloc sub-style anglelist if necessary
+  // load sub-style anglelist with 3 values from original anglelist
+
+  if (neighbor->ago == 0) {
+    Kokkos::deep_copy(d_nanglelist,0);
+
+    k_map.sync_device();
+    auto d_map = k_map.d_view;
+
+    Kokkos::parallel_for(nanglelist_orig,LAMMPS_LAMBDA(int i) {
+      const int m = d_map[d_anglelist_orig(i,2)];
+      if (m >= 0) Kokkos::atomic_increment(&d_nanglelist[m]);
+    });
+
+    k_nanglelist.modify_device();
+    k_nanglelist.sync_host();
+
+    maxangle_all = 0;
+    for (int m = 0; m < nstyles; m++)
+      if (h_nanglelist[m] > maxangle_all)
+        maxangle_all = h_nanglelist[m] + EXTRA;
+
+    if (k_anglelist.d_view.extent(1) < maxangle_all)
+      MemKK::realloc_kokkos(k_anglelist, "angle_hybrid:anglelist", nstyles, maxangle_all, 3);
+    auto d_anglelist = k_anglelist.d_view;
+
+    Kokkos::deep_copy(d_nanglelist,0);
+
+    Kokkos::parallel_for(nanglelist_orig,LAMMPS_LAMBDA(int i) {
+      const int m = d_map[d_anglelist_orig(i,2)];
+      if (m < 0) return;
+      const int n = Kokkos::atomic_fetch_add(&d_nanglelist[m],1);
+      d_anglelist(m,n,0) = d_anglelist_orig(i,0);
+      d_anglelist(m,n,1) = d_anglelist_orig(i,1);
+      d_anglelist(m,n,2) = d_anglelist_orig(i,2);
+    });
+  }
+
+  // call each sub-style's compute function
+  // set neighbor->anglelist to sub-style anglelist before call
+  // accumulate sub-style global/peratom energy/virial in hybrid
+
+  ev_init(eflag, vflag);
+
+  k_nanglelist.modify_device();
+  k_nanglelist.sync_host();
+
+  for (int m = 0; m < nstyles; m++) {
+    neighbor->nanglelist = h_nanglelist[m];
+    auto k_anglelist_m = Kokkos::subview(k_anglelist,m,Kokkos::ALL,Kokkos::ALL);
+    k_anglelist_m.modify_device();
+    neighborKK->k_anglelist = k_anglelist_m;
+
+    auto style = styles[m];
+    atomKK->sync(style->execution_space,style->datamask_read);
+    style->compute(eflag, vflag);
+    atomKK->modified(style->execution_space,style->datamask_modify);
+
+    if (eflag_global) energy += style->energy;
+    if (vflag_global)
+      for (int n = 0; n < 6; n++) virial[n] += style->virial[n];
+
+    if (eflag_atom) {
+      int n = atom->nlocal;
+      if (force->newton_bond) n += atom->nghost;
+      double *eatom_substyle = styles[m]->eatom;
+      for (int i = 0; i < n; i++) eatom[i] += eatom_substyle[i];
+    }
+    if (vflag_atom) {
+      int n = atom->nlocal;
+      if (force->newton_bond) n += atom->nghost;
+      double **vatom_substyle = styles[m]->vatom;
+      for (int i = 0; i < n; i++)
+        for (int j = 0; j < 6; j++) vatom[i][j] += vatom_substyle[i][j];
+    }
+  }
+
+  // restore ptrs to original anglelist
+
+  neighbor->nanglelist = nanglelist_orig;
+  neighborKK->k_anglelist = k_anglelist_orig;
+}
+
+/* ---------------------------------------------------------------------- */
+
+void AngleHybridKokkos::allocate()
+{
+  allocated = 1;
+  int n = atom->nangletypes;
+
+  memoryKK->create_kokkos(k_map, map, n + 1, "angle:map");
+  memory->create(setflag, n + 1, "angle:setflag");
+  for (int i = 1; i <= n; i++) setflag[i] = 0;
+
+  k_nanglelist = DAT::tdual_int_1d("angle:nanglelist", nstyles);
+}
+
+/* ---------------------------------------------------------------------- */
+
+void AngleHybridKokkos::deallocate()
+{
+  if (!allocated) return;
+
+  allocated = 0;
+
+  memory->destroy(setflag);
+  memoryKK->destroy_kokkos(k_map,map);
+}
+
+/* ----------------------------------------------------------------------
+   set coeffs for one type
+---------------------------------------------------------------------- */
+
+void AngleHybridKokkos::coeff(int narg, char **arg)
+{
+  AngleHybrid::coeff(narg,arg);
+
+  k_map.modify_host();
+}
+
+/* ---------------------------------------------------------------------- */
+
+void AngleHybridKokkos::init_style()
+{
+  AngleHybrid::init_style();
+
+  for (int m = 0; m < nstyles; m++) {
+    if (!styles[m]->kokkosable)
+      error->all(FLERR,"Must use only Kokkos-enabled angle styles with angle_style hybrid/kk");
+
+    if (styles[m]->execution_space == Host)
+      lmp->kokkos->allow_overlap = 0;
+  }
+}
+
+/* ----------------------------------------------------------------------
+   memory usage
+------------------------------------------------------------------------- */
+
+double AngleHybridKokkos::memory_usage()
+{
+  double bytes = (double) maxeatom * sizeof(double);
+  bytes += (double) maxvatom * 6 * sizeof(double);
+  for (int m = 0; m < nstyles; m++) bytes += (double) maxangle_all * 3 * sizeof(int);
+  for (int m = 0; m < nstyles; m++)
+    if (styles[m]) bytes += styles[m]->memory_usage();
+  return bytes;
+}
diff --git a/src/KOKKOS/angle_hybrid_kokkos.h b/src/KOKKOS/angle_hybrid_kokkos.h
new file mode 100644
index 0000000000..09b51958eb
--- /dev/null
+++ b/src/KOKKOS/angle_hybrid_kokkos.h
@@ -0,0 +1,58 @@
+/* -*- c++ -*- ----------------------------------------------------------
+   LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
+   https://www.lammps.org/, Sandia National Laboratories
+   LAMMPS development team: developers@lammps.org
+
+   Copyright (2003) Sandia Corporation.  Under the terms of Contract
+   DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
+   certain rights in this software.  This software is distributed under
+   the GNU General Public License.
+
+   See the README file in the top-level LAMMPS directory.
+------------------------------------------------------------------------- */
+
+#ifdef ANGLE_CLASS
+// clang-format off
+AngleStyle(hybrid/kk,AngleHybridKokkos);
+AngleStyle(hybrid/kk/device,AngleHybridKokkos);
+AngleStyle(hybrid/kk/host,AngleHybridKokkos);
+// clang-format on
+#else
+
+// clang-format off
+#ifndef LMP_ANGLE_HYBRID_KOKKOS_H
+#define LMP_ANGLE_HYBRID_KOKKOS_H
+
+#include "angle_hybrid.h"
+#include "kokkos_type.h"
+
+namespace LAMMPS_NS {
+
+class AngleHybridKokkos : public AngleHybrid {
+  friend class Force;
+
+ public:
+  AngleHybridKokkos(class LAMMPS *);
+  ~AngleHybridKokkos() override;
+  void compute(int, int) override;
+  void coeff(int, char **) override;
+  void init_style() override;
+  double memory_usage() override;
+
+ private:
+  int maxangle_all;
+
+  class NeighborKokkos *neighborKK;
+
+  DAT::tdual_int_1d k_map;       // which style each angle type points to
+  DAT::tdual_int_1d k_nanglelist; // # of angles in sub-style anglelists
+  DAT::tdual_int_3d k_anglelist;  // anglelist for each sub-style
+
+  void allocate() override;
+  void deallocate() override;
+};
+
+}    // namespace LAMMPS_NS
+
+#endif
+#endif
diff --git a/src/KOKKOS/dihedral_hybrid_kokkos.cpp b/src/KOKKOS/dihedral_hybrid_kokkos.cpp
new file mode 100644
index 0000000000..4adbb7f18b
--- /dev/null
+++ b/src/KOKKOS/dihedral_hybrid_kokkos.cpp
@@ -0,0 +1,215 @@
+/* ----------------------------------------------------------------------
+   LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
+   https://www.lammps.org/, Sandia National Laboratories
+   LAMMPS development team: developers@lammps.org
+
+   Copyright (2003) Sandia Corporation.  Under the terms of Contract
+   DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
+   certain rights in this software.  This software is distributed under
+   the GNU General Public License.
+
+   See the README file in the top-level LAMMPS directory.
+------------------------------------------------------------------------- */
+
+#include "bond_hybrid_kokkos.h"
+
+#include "atom_kokkos.h"
+#include "atom_masks.h"
+#include "comm.h"
+#include "error.h"
+#include "force.h"
+#include "kokkos.h"
+#include "memory_kokkos.h"
+#include "neighbor_kokkos.h"
+
+#include <cstring>
+
+using namespace LAMMPS_NS;
+
+#define EXTRA 1000
+
+/* ---------------------------------------------------------------------- */
+
+DihedralHybridKokkos::DihedralHybridKokkos(LAMMPS *lmp) : DihedralHybrid(lmp)
+{
+  kokkosable = 1;
+
+  atomKK = (AtomKokkos *) atom;
+  neighborKK = (NeighborKokkos *) neighbor;
+
+  execution_space = Device;
+
+  datamask_read = EMPTY_MASK;
+  datamask_modify = EMPTY_MASK;
+}
+
+/* ---------------------------------------------------------------------- */
+
+DihedralHybridKokkos::~DihedralHybridKokkos()
+{
+  deallocate();
+}
+
+/* ---------------------------------------------------------------------- */
+
+void DihedralHybridKokkos::compute(int eflag, int vflag)
+{
+  // save ptrs to original bondlist
+
+  int nbondlist_orig = neighbor->nbondlist;
+  neighborKK->k_bondlist.sync_device();
+  auto k_bondlist_orig = neighborKK->k_bondlist;
+  auto d_bondlist_orig = k_bondlist_orig.d_view;
+  auto d_nbondlist = k_nbondlist.d_view;
+  auto h_nbondlist = k_nbondlist.h_view;
+
+  // if this is re-neighbor step, create sub-style bondlists
+  // nbondlist[] = length of each sub-style list
+  // realloc sub-style bondlist if necessary
+  // load sub-style bondlist with 3 values from original bondlist
+
+  if (neighbor->ago == 0) {
+    Kokkos::deep_copy(d_nbondlist,0);
+
+    k_map.sync_device();
+    auto d_map = k_map.d_view;
+
+    Kokkos::parallel_for(nbondlist_orig,LAMMPS_LAMBDA(int i) {
+      const int m = d_map[d_bondlist_orig(i,2)];
+      if (m >= 0) Kokkos::atomic_increment(&d_nbondlist[m]);
+    });
+
+    k_nbondlist.modify_device();
+    k_nbondlist.sync_host();
+
+    maxbond_all = 0;
+    for (int m = 0; m < nstyles; m++)
+      if (h_nbondlist[m] > maxbond_all)
+        maxbond_all = h_nbondlist[m] + EXTRA;
+
+    if (k_bondlist.d_view.extent(1) < maxbond_all)
+      MemKK::realloc_kokkos(k_bondlist, "bond_hybrid:bondlist", nstyles, maxbond_all, 3);
+    auto d_bondlist = k_bondlist.d_view;
+
+    Kokkos::deep_copy(d_nbondlist,0);
+
+    Kokkos::parallel_for(nbondlist_orig,LAMMPS_LAMBDA(int i) {
+      const int m = d_map[d_bondlist_orig(i,2)];
+      if (m < 0) return;
+      const int n = Kokkos::atomic_fetch_add(&d_nbondlist[m],1);
+      d_bondlist(m,n,0) = d_bondlist_orig(i,0);
+      d_bondlist(m,n,1) = d_bondlist_orig(i,1);
+      d_bondlist(m,n,2) = d_bondlist_orig(i,2);
+    });
+  }
+
+  // call each sub-style's compute function
+  // set neighbor->bondlist to sub-style bondlist before call
+  // accumulate sub-style global/peratom energy/virial in hybrid
+
+  ev_init(eflag, vflag);
+
+  k_nbondlist.modify_device();
+  k_nbondlist.sync_host();
+
+  for (int m = 0; m < nstyles; m++) {
+    neighbor->nbondlist = h_nbondlist[m];
+    auto k_bondlist_m = Kokkos::subview(k_bondlist,m,Kokkos::ALL,Kokkos::ALL);
+    k_bondlist_m.modify_device();
+    neighborKK->k_bondlist = k_bondlist_m;
+
+    auto style = styles[m];
+    atomKK->sync(style->execution_space,style->datamask_read);
+    style->compute(eflag, vflag);
+    atomKK->modified(style->execution_space,style->datamask_modify);
+
+    if (eflag_global) energy += style->energy;
+    if (vflag_global)
+      for (int n = 0; n < 6; n++) virial[n] += style->virial[n];
+
+    if (eflag_atom) {
+      int n = atom->nlocal;
+      if (force->newton_bond) n += atom->nghost;
+      double *eatom_substyle = styles[m]->eatom;
+      for (int i = 0; i < n; i++) eatom[i] += eatom_substyle[i];
+    }
+    if (vflag_atom) {
+      int n = atom->nlocal;
+      if (force->newton_bond) n += atom->nghost;
+      double **vatom_substyle = styles[m]->vatom;
+      for (int i = 0; i < n; i++)
+        for (int j = 0; j < 6; j++) vatom[i][j] += vatom_substyle[i][j];
+    }
+  }
+
+  // restore ptrs to original bondlist
+
+  neighbor->nbondlist = nbondlist_orig;
+  neighborKK->k_bondlist = k_bondlist_orig;
+}
+
+/* ---------------------------------------------------------------------- */
+
+void DihedralHybridKokkos::allocate()
+{
+  allocated = 1;
+  int n = atom->nbondtypes;
+
+  memoryKK->create_kokkos(k_map, map, n + 1, "bond:map");
+  memory->create(setflag, n + 1, "bond:setflag");
+  for (int i = 1; i <= n; i++) setflag[i] = 0;
+
+  k_nbondlist = DAT::tdual_int_1d("bond:nbondlist", nstyles);
+}
+
+/* ---------------------------------------------------------------------- */
+
+void DihedralHybridKokkos::deallocate()
+{
+  if (!allocated) return;
+
+  allocated = 0;
+
+  memory->destroy(setflag);
+  memoryKK->destroy_kokkos(k_map,map);
+}
+
+/* ----------------------------------------------------------------------
+   set coeffs for one type
+---------------------------------------------------------------------- */
+
+void DihedralHybridKokkos::coeff(int narg, char **arg)
+{
+  DihedralHybrid::coeff(narg,arg);
+
+  k_map.modify_host();
+}
+
+/* ---------------------------------------------------------------------- */
+
+void DihedralHybridKokkos::init_style()
+{
+  DihedralHybrid::init_style();
+
+  for (int m = 0; m < nstyles; m++) {
+    if (!styles[m]->kokkosable)
+      error->all(FLERR,"Must use only Kokkos-enabled bond styles with bond_style hybrid/kk");
+
+    if (styles[m]->execution_space == Host)
+      lmp->kokkos->allow_overlap = 0;
+  }
+}
+
+/* ----------------------------------------------------------------------
+   memory usage
+------------------------------------------------------------------------- */
+
+double DihedralHybridKokkos::memory_usage()
+{
+  double bytes = (double) maxeatom * sizeof(double);
+  bytes += (double) maxvatom * 6 * sizeof(double);
+  for (int m = 0; m < nstyles; m++) bytes += (double) maxbond_all * 3 * sizeof(int);
+  for (int m = 0; m < nstyles; m++)
+    if (styles[m]) bytes += styles[m]->memory_usage();
+  return bytes;
+}
diff --git a/src/KOKKOS/dihedral_hybrid_kokkos.h b/src/KOKKOS/dihedral_hybrid_kokkos.h
new file mode 100644
index 0000000000..8b090d46c2
--- /dev/null
+++ b/src/KOKKOS/dihedral_hybrid_kokkos.h
@@ -0,0 +1,58 @@
+/* -*- c++ -*- ----------------------------------------------------------
+   LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
+   https://www.lammps.org/, Sandia National Laboratories
+   LAMMPS development team: developers@lammps.org
+
+   Copyright (2003) Sandia Corporation.  Under the terms of Contract
+   DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
+   certain rights in this software.  This software is distributed under
+   the GNU General Public License.
+
+   See the README file in the top-level LAMMPS directory.
+------------------------------------------------------------------------- */
+
+#ifdef BOND_CLASS
+// clang-format off
+DihedralStyle(hybrid/kk,DihedralHybridKokkos);
+DihedralStyle(hybrid/kk/device,DihedralHybridKokkos);
+DihedralStyle(hybrid/kk/host,DihedralHybridKokkos);
+// clang-format on
+#else
+
+// clang-format off
+#ifndef LMP_BOND_HYBRID_KOKKOS_H
+#define LMP_BOND_HYBRID_KOKKOS_H
+
+#include "bond_hybrid.h"
+#include "kokkos_type.h"
+
+namespace LAMMPS_NS {
+
+class DihedralHybridKokkos : public DihedralHybrid {
+  friend class Force;
+
+ public:
+  DihedralHybridKokkos(class LAMMPS *);
+  ~DihedralHybridKokkos() override;
+  void compute(int, int) override;
+  void coeff(int, char **) override;
+  void init_style() override;
+  double memory_usage() override;
+
+ private:
+  int maxbond_all;
+
+  class NeighborKokkos *neighborKK;
+
+  DAT::tdual_int_1d k_map;       // which style each bond type points to
+  DAT::tdual_int_1d k_nbondlist; // # of bonds in sub-style bondlists
+  DAT::tdual_int_3d k_bondlist;  // bondlist for each sub-style
+
+  void allocate() override;
+  void deallocate() override;
+};
+
+}    // namespace LAMMPS_NS
+
+#endif
+#endif
diff --git a/src/KOKKOS/improper_hybrid_kokkos.cpp b/src/KOKKOS/improper_hybrid_kokkos.cpp
new file mode 100644
index 0000000000..d63ebccac6
--- /dev/null
+++ b/src/KOKKOS/improper_hybrid_kokkos.cpp
@@ -0,0 +1,215 @@
+/* ----------------------------------------------------------------------
+   LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
+   https://www.lammps.org/, Sandia National Laboratories
+   LAMMPS development team: developers@lammps.org
+
+   Copyright (2003) Sandia Corporation.  Under the terms of Contract
+   DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
+   certain rights in this software.  This software is distributed under
+   the GNU General Public License.
+
+   See the README file in the top-level LAMMPS directory.
+------------------------------------------------------------------------- */
+
+#include "bond_hybrid_kokkos.h"
+
+#include "atom_kokkos.h"
+#include "atom_masks.h"
+#include "comm.h"
+#include "error.h"
+#include "force.h"
+#include "kokkos.h"
+#include "memory_kokkos.h"
+#include "neighbor_kokkos.h"
+
+#include <cstring>
+
+using namespace LAMMPS_NS;
+
+#define EXTRA 1000
+
+/* ---------------------------------------------------------------------- */
+
+BondHybridKokkos::BondHybridKokkos(LAMMPS *lmp) : BondHybrid(lmp)
+{
+  kokkosable = 1;
+
+  atomKK = (AtomKokkos *) atom;
+  neighborKK = (NeighborKokkos *) neighbor;
+
+  execution_space = Device;
+
+  datamask_read = EMPTY_MASK;
+  datamask_modify = EMPTY_MASK;
+}
+
+/* ---------------------------------------------------------------------- */
+
+BondHybridKokkos::~BondHybridKokkos()
+{
+  deallocate();
+}
+
+/* ---------------------------------------------------------------------- */
+
+void BondHybridKokkos::compute(int eflag, int vflag)
+{
+  // save ptrs to original bondlist
+
+  int nbondlist_orig = neighbor->nbondlist;
+  neighborKK->k_bondlist.sync_device();
+  auto k_bondlist_orig = neighborKK->k_bondlist;
+  auto d_bondlist_orig = k_bondlist_orig.d_view;
+  auto d_nbondlist = k_nbondlist.d_view;
+  auto h_nbondlist = k_nbondlist.h_view;
+
+  // if this is re-neighbor step, create sub-style bondlists
+  // nbondlist[] = length of each sub-style list
+  // realloc sub-style bondlist if necessary
+  // load sub-style bondlist with 3 values from original bondlist
+
+  if (neighbor->ago == 0) {
+    Kokkos::deep_copy(d_nbondlist,0);
+
+    k_map.sync_device();
+    auto d_map = k_map.d_view;
+
+    Kokkos::parallel_for(nbondlist_orig,LAMMPS_LAMBDA(int i) {
+      const int m = d_map[d_bondlist_orig(i,2)];
+      if (m >= 0) Kokkos::atomic_increment(&d_nbondlist[m]);
+    });
+
+    k_nbondlist.modify_device();
+    k_nbondlist.sync_host();
+
+    maxbond_all = 0;
+    for (int m = 0; m < nstyles; m++)
+      if (h_nbondlist[m] > maxbond_all)
+        maxbond_all = h_nbondlist[m] + EXTRA;
+
+    if (k_bondlist.d_view.extent(1) < maxbond_all)
+      MemKK::realloc_kokkos(k_bondlist, "bond_hybrid:bondlist", nstyles, maxbond_all, 3);
+    auto d_bondlist = k_bondlist.d_view;
+
+    Kokkos::deep_copy(d_nbondlist,0);
+
+    Kokkos::parallel_for(nbondlist_orig,LAMMPS_LAMBDA(int i) {
+      const int m = d_map[d_bondlist_orig(i,2)];
+      if (m < 0) return;
+      const int n = Kokkos::atomic_fetch_add(&d_nbondlist[m],1);
+      d_bondlist(m,n,0) = d_bondlist_orig(i,0);
+      d_bondlist(m,n,1) = d_bondlist_orig(i,1);
+      d_bondlist(m,n,2) = d_bondlist_orig(i,2);
+    });
+  }
+
+  // call each sub-style's compute function
+  // set neighbor->bondlist to sub-style bondlist before call
+  // accumulate sub-style global/peratom energy/virial in hybrid
+
+  ev_init(eflag, vflag);
+
+  k_nbondlist.modify_device();
+  k_nbondlist.sync_host();
+
+  for (int m = 0; m < nstyles; m++) {
+    neighbor->nbondlist = h_nbondlist[m];
+    auto k_bondlist_m = Kokkos::subview(k_bondlist,m,Kokkos::ALL,Kokkos::ALL);
+    k_bondlist_m.modify_device();
+    neighborKK->k_bondlist = k_bondlist_m;
+
+    auto style = styles[m];
+    atomKK->sync(style->execution_space,style->datamask_read);
+    style->compute(eflag, vflag);
+    atomKK->modified(style->execution_space,style->datamask_modify);
+
+    if (eflag_global) energy += style->energy;
+    if (vflag_global)
+      for (int n = 0; n < 6; n++) virial[n] += style->virial[n];
+
+    if (eflag_atom) {
+      int n = atom->nlocal;
+      if (force->newton_bond) n += atom->nghost;
+      double *eatom_substyle = styles[m]->eatom;
+      for (int i = 0; i < n; i++) eatom[i] += eatom_substyle[i];
+    }
+    if (vflag_atom) {
+      int n = atom->nlocal;
+      if (force->newton_bond) n += atom->nghost;
+      double **vatom_substyle = styles[m]->vatom;
+      for (int i = 0; i < n; i++)
+        for (int j = 0; j < 6; j++) vatom[i][j] += vatom_substyle[i][j];
+    }
+  }
+
+  // restore ptrs to original bondlist
+
+  neighbor->nbondlist = nbondlist_orig;
+  neighborKK->k_bondlist = k_bondlist_orig;
+}
+
+/* ---------------------------------------------------------------------- */
+
+void BondHybridKokkos::allocate()
+{
+  allocated = 1;
+  int n = atom->nbondtypes;
+
+  memoryKK->create_kokkos(k_map, map, n + 1, "bond:map");
+  memory->create(setflag, n + 1, "bond:setflag");
+  for (int i = 1; i <= n; i++) setflag[i] = 0;
+
+  k_nbondlist = DAT::tdual_int_1d("bond:nbondlist", nstyles);
+}
+
+/* ---------------------------------------------------------------------- */
+
+void BondHybridKokkos::deallocate()
+{
+  if (!allocated) return;
+
+  allocated = 0;
+
+  memory->destroy(setflag);
+  memoryKK->destroy_kokkos(k_map,map);
+}
+
+/* ----------------------------------------------------------------------
+   set coeffs for one type
+---------------------------------------------------------------------- */
+
+void BondHybridKokkos::coeff(int narg, char **arg)
+{
+  BondHybrid::coeff(narg,arg);
+
+  k_map.modify_host();
+}
+
+/* ---------------------------------------------------------------------- */
+
+void BondHybridKokkos::init_style()
+{
+  BondHybrid::init_style();
+
+  for (int m = 0; m < nstyles; m++) {
+    if (!styles[m]->kokkosable)
+      error->all(FLERR,"Must use only Kokkos-enabled bond styles with bond_style hybrid/kk");
+
+    if (styles[m]->execution_space == Host)
+      lmp->kokkos->allow_overlap = 0;
+  }
+}
+
+/* ----------------------------------------------------------------------
+   memory usage
+------------------------------------------------------------------------- */
+
+double BondHybridKokkos::memory_usage()
+{
+  double bytes = (double) maxeatom * sizeof(double);
+  bytes += (double) maxvatom * 6 * sizeof(double);
+  for (int m = 0; m < nstyles; m++) bytes += (double) maxbond_all * 3 * sizeof(int);
+  for (int m = 0; m < nstyles; m++)
+    if (styles[m]) bytes += styles[m]->memory_usage();
+  return bytes;
+}
diff --git a/src/KOKKOS/improper_hybrid_kokkos.h b/src/KOKKOS/improper_hybrid_kokkos.h
new file mode 100644
index 0000000000..217beaca5f
--- /dev/null
+++ b/src/KOKKOS/improper_hybrid_kokkos.h
@@ -0,0 +1,58 @@
+/* -*- c++ -*- ----------------------------------------------------------
+   LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
+   https://www.lammps.org/, Sandia National Laboratories
+   LAMMPS development team: developers@lammps.org
+
+   Copyright (2003) Sandia Corporation.  Under the terms of Contract
+   DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
+   certain rights in this software.  This software is distributed under
+   the GNU General Public License.
+
+   See the README file in the top-level LAMMPS directory.
+------------------------------------------------------------------------- */
+
+#ifdef BOND_CLASS
+// clang-format off
+BondStyle(hybrid/kk,BondHybridKokkos);
+BondStyle(hybrid/kk/device,BondHybridKokkos);
+BondStyle(hybrid/kk/host,BondHybridKokkos);
+// clang-format on
+#else
+
+// clang-format off
+#ifndef LMP_BOND_HYBRID_KOKKOS_H
+#define LMP_BOND_HYBRID_KOKKOS_H
+
+#include "bond_hybrid.h"
+#include "kokkos_type.h"
+
+namespace LAMMPS_NS {
+
+class BondHybridKokkos : public BondHybrid {
+  friend class Force;
+
+ public:
+  BondHybridKokkos(class LAMMPS *);
+  ~BondHybridKokkos() override;
+  void compute(int, int) override;
+  void coeff(int, char **) override;
+  void init_style() override;
+  double memory_usage() override;
+
+ private:
+  int maxbond_all;
+
+  class NeighborKokkos *neighborKK;
+
+  DAT::tdual_int_1d k_map;       // which style each bond type points to
+  DAT::tdual_int_1d k_nbondlist; // # of bonds in sub-style bondlists
+  DAT::tdual_int_3d k_bondlist;  // bondlist for each sub-style
+
+  void allocate() override;
+  void deallocate() override;
+};
+
+}    // namespace LAMMPS_NS
+
+#endif
+#endif

From d7da58752bb6c77f65ecdf021042b3b38207914e Mon Sep 17 00:00:00 2001
From: "Megan J. McCarthy" <megmcca@sandia.gov>
Date: Thu, 27 Jun 2024 22:54:00 -0600
Subject: [PATCH 035/169] update commands, zero functors

---
 src/KOKKOS/angle_harmonic_kokkos.cpp    | 17 ++++++++-----
 src/KOKKOS/angle_harmonic_kokkos.h      |  7 +++---
 src/KOKKOS/dihedral_harmonic_kokkos.cpp | 33 ++++++++++++++-----------
 src/KOKKOS/dihedral_harmonic_kokkos.h   |  6 ++---
 src/KOKKOS/improper_harmonic_kokkos.cpp | 25 ++++++++++---------
 src/KOKKOS/improper_harmonic_kokkos.h   |  8 +++---
 6 files changed, 54 insertions(+), 42 deletions(-)

diff --git a/src/KOKKOS/angle_harmonic_kokkos.cpp b/src/KOKKOS/angle_harmonic_kokkos.cpp
index d7be418326..4e6aae9c1b 100644
--- a/src/KOKKOS/angle_harmonic_kokkos.cpp
+++ b/src/KOKKOS/angle_harmonic_kokkos.cpp
@@ -38,6 +38,7 @@ static constexpr double SMALL = 0.001;
 template<class DeviceType>
 AngleHarmonicKokkos<DeviceType>::AngleHarmonicKokkos(LAMMPS *lmp) : AngleHarmonic(lmp)
 {
+  kokkosable = 1;
   atomKK = (AtomKokkos *) atom;
   neighborKK = (NeighborKokkos *) neighbor;
   execution_space = ExecutionSpaceFromDevice<DeviceType>::space;
@@ -71,14 +72,18 @@ void AngleHarmonicKokkos<DeviceType>::compute(int eflag_in, int vflag_in)
   // reallocate per-atom arrays if necessary
 
   if (eflag_atom) {
+    if(k_eatom.extent(0) < maxeatom) { 
     memoryKK->destroy_kokkos(k_eatom,eatom);
     memoryKK->create_kokkos(k_eatom,eatom,maxeatom,"angle:eatom");
     d_eatom = k_eatom.template view<DeviceType>();
+    } else Kokkos::deep_copy(d_eatom,0.0);
   }
   if (vflag_atom) {
+    if(k_vatom.extent(0) < maxvatom) {
     memoryKK->destroy_kokkos(k_vatom,vatom);
     memoryKK->create_kokkos(k_vatom,vatom,maxvatom,"angle:vatom");
     d_vatom = k_vatom.template view<DeviceType>();
+    } else Kokkos::deep_copy(d_vatom,0.0);
   }
 
   //atomKK->sync(execution_space,datamask_read);
@@ -127,12 +132,12 @@ void AngleHarmonicKokkos<DeviceType>::compute(int eflag_in, int vflag_in)
 
   if (eflag_atom) {
     k_eatom.template modify<DeviceType>();
-    k_eatom.template sync<LMPHostType>();
+    k_eatom.sync_host();
   }
 
   if (vflag_atom) {
     k_vatom.template modify<DeviceType>();
-    k_vatom.template sync<LMPHostType>();
+    k_vatom.sync_host();
   }
 
   copymode = 0;
@@ -264,8 +269,8 @@ void AngleHarmonicKokkos<DeviceType>::coeff(int narg, char **arg)
     k_theta0.h_view[i] = theta0[i];
   }
 
-  k_k.template modify<LMPHostType>();
-  k_theta0.template modify<LMPHostType>();
+  k_k.modify_host();
+  k_theta0.modify_host();
 }
 
 /* ----------------------------------------------------------------------
@@ -283,8 +288,8 @@ void AngleHarmonicKokkos<DeviceType>::read_restart(FILE *fp)
     k_theta0.h_view[i] = theta0[i];
   }
 
-  k_k.template modify<LMPHostType>();
-  k_theta0.template modify<LMPHostType>();
+  k_k.modify_host();
+  k_theta0.modify_host();
 }
 
 /* ----------------------------------------------------------------------
diff --git a/src/KOKKOS/angle_harmonic_kokkos.h b/src/KOKKOS/angle_harmonic_kokkos.h
index ce4b9d9976..4e427d2417 100644
--- a/src/KOKKOS/angle_harmonic_kokkos.h
+++ b/src/KOKKOS/angle_harmonic_kokkos.h
@@ -37,6 +37,7 @@ class AngleHarmonicKokkos : public AngleHarmonic {
  public:
   typedef DeviceType device_type;
   typedef EV_FLOAT value_type;
+  typedef ArrayTypes<DeviceType> AT;
 
   AngleHarmonicKokkos(class LAMMPS *);
   ~AngleHarmonicKokkos() override;
@@ -59,6 +60,9 @@ class AngleHarmonicKokkos : public AngleHarmonic {
                      const F_FLOAT &delx1, const F_FLOAT &dely1, const F_FLOAT &delz1,
                      const F_FLOAT &delx2, const F_FLOAT &dely2, const F_FLOAT &delz2) const;
 
+  typename AT::tdual_efloat_1d k_eatom;
+  typename AT::tdual_virial_array k_vatom;
+
  protected:
 
   class NeighborKokkos *neighborKK;
@@ -66,9 +70,6 @@ class AngleHarmonicKokkos : public AngleHarmonic {
   typename ArrayTypes<DeviceType>::t_x_array_randomread x;
   typename ArrayTypes<DeviceType>::t_f_array f;
   typename ArrayTypes<DeviceType>::t_int_2d anglelist;
-
-  typename ArrayTypes<DeviceType>::tdual_efloat_1d k_eatom;
-  typename ArrayTypes<DeviceType>::tdual_virial_array k_vatom;
   typename ArrayTypes<DeviceType>::t_efloat_1d d_eatom;
   typename ArrayTypes<DeviceType>::t_virial_array d_vatom;
 
diff --git a/src/KOKKOS/dihedral_harmonic_kokkos.cpp b/src/KOKKOS/dihedral_harmonic_kokkos.cpp
index 78860800be..c451c880ca 100644
--- a/src/KOKKOS/dihedral_harmonic_kokkos.cpp
+++ b/src/KOKKOS/dihedral_harmonic_kokkos.cpp
@@ -37,6 +37,7 @@ static constexpr double TOLERANCE = 0.05;
 template<class DeviceType>
 DihedralHarmonicKokkos<DeviceType>::DihedralHarmonicKokkos(LAMMPS *lmp) : DihedralHarmonic(lmp)
 {
+  kokkosable = 1;
   atomKK = (AtomKokkos *) atom;
   neighborKK = (NeighborKokkos *) neighbor;
   execution_space = ExecutionSpaceFromDevice<DeviceType>::space;
@@ -74,14 +75,18 @@ void DihedralHarmonicKokkos<DeviceType>::compute(int eflag_in, int vflag_in)
   // reallocate per-atom arrays if necessary
 
   if (eflag_atom) {
+    if(k_eatom.extent(0) < maxeatom) { 
     memoryKK->destroy_kokkos(k_eatom,eatom);
     memoryKK->create_kokkos(k_eatom,eatom,maxeatom,"dihedral:eatom");
     d_eatom = k_eatom.view<DeviceType>();
+    } else Kokkos::deep_copy(d_eatom,0.0);
   }
   if (vflag_atom) {
+    if(k_vatom.extent(0) < maxvatom) {
     memoryKK->destroy_kokkos(k_vatom,vatom);
     memoryKK->create_kokkos(k_vatom,vatom,maxvatom,"dihedral:vatom");
     d_vatom = k_vatom.view<DeviceType>();
+    } else Kokkos::deep_copy(d_vatom,0.0);
   }
 
   k_k.template sync<DeviceType>();
@@ -99,7 +104,7 @@ void DihedralHarmonicKokkos<DeviceType>::compute(int eflag_in, int vflag_in)
   newton_bond = force->newton_bond;
 
   h_warning_flag() = 0;
-  k_warning_flag.template modify<LMPHostType>();
+  k_warning_flag.modify_host();
   k_warning_flag.template sync<DeviceType>();
 
   copymode = 1;
@@ -125,7 +130,7 @@ void DihedralHarmonicKokkos<DeviceType>::compute(int eflag_in, int vflag_in)
   // error check
 
   k_warning_flag.template modify<DeviceType>();
-  k_warning_flag.template sync<LMPHostType>();
+  k_warning_flag.sync_host();
   if (h_warning_flag())
     error->warning(FLERR,"Dihedral problem");
 
@@ -141,12 +146,12 @@ void DihedralHarmonicKokkos<DeviceType>::compute(int eflag_in, int vflag_in)
 
   if (eflag_atom) {
     k_eatom.template modify<DeviceType>();
-    k_eatom.template sync<LMPHostType>();
+    k_eatom.sync_host();
   }
 
   if (vflag_atom) {
     k_vatom.template modify<DeviceType>();
-    k_vatom.template sync<LMPHostType>();
+    k_vatom.sync_host();
   }
 
   copymode = 0;
@@ -362,11 +367,11 @@ void DihedralHarmonicKokkos<DeviceType>::coeff(int narg, char **arg)
     k_multiplicity.h_view[i] = multiplicity[i];
   }
 
-  k_k.template modify<LMPHostType>();
-  k_cos_shift.template modify<LMPHostType>();
-  k_sin_shift.template modify<LMPHostType>();
-  k_sign.template modify<LMPHostType>();
-  k_multiplicity.template modify<LMPHostType>();
+  k_k.modify_host();
+  k_cos_shift.modify_host();
+  k_sin_shift.modify_host();
+  k_sign.modify_host();
+  k_multiplicity.modify_host();
 }
 
 /* ----------------------------------------------------------------------
@@ -387,11 +392,11 @@ void DihedralHarmonicKokkos<DeviceType>::read_restart(FILE *fp)
     k_multiplicity.h_view[i] = multiplicity[i];
   }
 
-  k_k.template modify<LMPHostType>();
-  k_cos_shift.template modify<LMPHostType>();
-  k_sin_shift.template modify<LMPHostType>();
-  k_sign.template modify<LMPHostType>();
-  k_multiplicity.template modify<LMPHostType>();
+  k_k.modify_host();
+  k_cos_shift.modify_host();
+  k_sin_shift.modify_host();
+  k_sign.modify_host();
+  k_multiplicity.modify_host();
 }
 
 /* ----------------------------------------------------------------------
diff --git a/src/KOKKOS/dihedral_harmonic_kokkos.h b/src/KOKKOS/dihedral_harmonic_kokkos.h
index e73f19afd1..1ad62398f7 100644
--- a/src/KOKKOS/dihedral_harmonic_kokkos.h
+++ b/src/KOKKOS/dihedral_harmonic_kokkos.h
@@ -60,6 +60,9 @@ class DihedralHarmonicKokkos : public DihedralHarmonic {
                           const F_FLOAT &vb2x, const F_FLOAT &vb2y, const F_FLOAT &vb2z,
                           const F_FLOAT &vb3x, const F_FLOAT &vb3y, const F_FLOAT &vb3z) const;
 
+  DAT::tdual_efloat_1d k_eatom;
+  DAT::tdual_virial_array k_vatom;
+
  protected:
 
   class NeighborKokkos *neighborKK;
@@ -67,9 +70,6 @@ class DihedralHarmonicKokkos : public DihedralHarmonic {
   typename AT::t_x_array_randomread x;
   typename AT::t_f_array f;
   typename AT::t_int_2d dihedrallist;
-
-  DAT::tdual_efloat_1d k_eatom;
-  DAT::tdual_virial_array k_vatom;
   typename ArrayTypes<DeviceType>::t_efloat_1d d_eatom;
   typename ArrayTypes<DeviceType>::t_virial_array d_vatom;
 
diff --git a/src/KOKKOS/improper_harmonic_kokkos.cpp b/src/KOKKOS/improper_harmonic_kokkos.cpp
index a075238f22..31eac00828 100644
--- a/src/KOKKOS/improper_harmonic_kokkos.cpp
+++ b/src/KOKKOS/improper_harmonic_kokkos.cpp
@@ -36,6 +36,7 @@ static constexpr double SMALL =     0.001;
 template<class DeviceType>
 ImproperHarmonicKokkos<DeviceType>::ImproperHarmonicKokkos(LAMMPS *lmp) : ImproperHarmonic(lmp)
 {
+  kokkosable = 1;
   atomKK = (AtomKokkos *) atom;
   neighborKK = (NeighborKokkos *) neighbor;
   execution_space = ExecutionSpaceFromDevice<DeviceType>::space;
@@ -73,18 +74,18 @@ void ImproperHarmonicKokkos<DeviceType>::compute(int eflag_in, int vflag_in)
   // reallocate per-atom arrays if necessary
 
   if (eflag_atom) {
-    //if(k_eatom.extent(0)<maxeatom) { // won't work without adding zero functor
+    if(k_eatom.extent(0) < maxeatom) { 
       memoryKK->destroy_kokkos(k_eatom,eatom);
       memoryKK->create_kokkos(k_eatom,eatom,maxeatom,"improper:eatom");
       d_eatom = k_eatom.template view<KKDeviceType>();
-    //}
+    } else Kokkos::deep_copy(d_eatom,0.0);
   }
   if (vflag_atom) {
-    //if(k_vatom.extent(0)<maxvatom) { // won't work without adding zero functor
+    if(k_vatom.extent(0) < maxvatom) {
       memoryKK->destroy_kokkos(k_vatom,vatom);
       memoryKK->create_kokkos(k_vatom,vatom,maxvatom,"improper:vatom");
       d_vatom = k_vatom.template view<KKDeviceType>();
-    //}
+    } else Kokkos::deep_copy(d_vatom,0.0);
   }
 
   //atomKK->sync(execution_space,datamask_read);
@@ -102,7 +103,7 @@ void ImproperHarmonicKokkos<DeviceType>::compute(int eflag_in, int vflag_in)
   newton_bond = force->newton_bond;
 
   h_warning_flag() = 0;
-  k_warning_flag.template modify<LMPHostType>();
+  k_warning_flag.modify_host();
   k_warning_flag.template sync<DeviceType>();
 
   copymode = 1;
@@ -128,7 +129,7 @@ void ImproperHarmonicKokkos<DeviceType>::compute(int eflag_in, int vflag_in)
   // error check
 
   k_warning_flag.template modify<DeviceType>();
-  k_warning_flag.template sync<LMPHostType>();
+  k_warning_flag.sync_host();
   if (h_warning_flag())
     error->warning(FLERR,"Dihedral problem");
 
@@ -144,12 +145,12 @@ void ImproperHarmonicKokkos<DeviceType>::compute(int eflag_in, int vflag_in)
 
   if (eflag_atom) {
     k_eatom.template modify<DeviceType>();
-    k_eatom.template sync<LMPHostType>();
+    k_eatom.sync_host();
   }
 
   if (vflag_atom) {
     k_vatom.template modify<DeviceType>();
-    k_vatom.template sync<LMPHostType>();
+    k_vatom.sync_host();
   }
 
   copymode = 0;
@@ -324,8 +325,8 @@ void ImproperHarmonicKokkos<DeviceType>::coeff(int narg, char **arg)
     k_chi.h_view[i] = chi[i];
   }
 
-  k_k.template modify<LMPHostType>();
-  k_chi.template modify<LMPHostType>();
+  k_k.modify_host();
+  k_chi.modify_host();
 }
 
 /* ----------------------------------------------------------------------
@@ -343,8 +344,8 @@ void ImproperHarmonicKokkos<DeviceType>::read_restart(FILE *fp)
     k_chi.h_view[i] = chi[i];
   }
 
-  k_k.template modify<LMPHostType>();
-  k_chi.template modify<LMPHostType>();
+  k_k.modify_host();
+  k_chi.modify_host();
 }
 
 /* ----------------------------------------------------------------------
diff --git a/src/KOKKOS/improper_harmonic_kokkos.h b/src/KOKKOS/improper_harmonic_kokkos.h
index 8bd206aaf0..ad31447383 100644
--- a/src/KOKKOS/improper_harmonic_kokkos.h
+++ b/src/KOKKOS/improper_harmonic_kokkos.h
@@ -60,17 +60,17 @@ class ImproperHarmonicKokkos : public ImproperHarmonic {
                           const F_FLOAT &vb2x, const F_FLOAT &vb2y, const F_FLOAT &vb2z,
                           const F_FLOAT &vb3x, const F_FLOAT &vb3y, const F_FLOAT &vb3z) const;
 
+  typedef typename KKDevice<DeviceType>::value KKDeviceType;
+  Kokkos::DualView<E_FLOAT*,Kokkos::LayoutRight,KKDeviceType> k_eatom;
+  Kokkos::DualView<F_FLOAT*[6],Kokkos::LayoutRight,KKDeviceType> k_vatom;
+
  protected:
 
   class NeighborKokkos *neighborKK;
 
-  typedef typename KKDevice<DeviceType>::value KKDeviceType;
   typename AT::t_x_array_randomread x;
   typename Kokkos::View<double*[3],typename AT::t_f_array::array_layout,KKDeviceType,Kokkos::MemoryTraits<Kokkos::Atomic> > f;
   typename AT::t_int_2d improperlist;
-
-  Kokkos::DualView<E_FLOAT*,Kokkos::LayoutRight,KKDeviceType> k_eatom;
-  Kokkos::DualView<F_FLOAT*[6],Kokkos::LayoutRight,KKDeviceType> k_vatom;
   Kokkos::View<E_FLOAT*,Kokkos::LayoutRight,KKDeviceType,Kokkos::MemoryTraits<Kokkos::Atomic> > d_eatom;
   Kokkos::View<F_FLOAT*[6],Kokkos::LayoutRight,KKDeviceType,Kokkos::MemoryTraits<Kokkos::Atomic> > d_vatom;
 

From 6a8e7b4d707d9e0c7b82c6e027e2a5d59543161e Mon Sep 17 00:00:00 2001
From: "Megan J. McCarthy" <megmcca@sandia.gov>
Date: Thu, 27 Jun 2024 22:56:12 -0600
Subject: [PATCH 036/169] update variables, templates, kk types

---
 src/KOKKOS/angle_charmm_kokkos.cpp       |  21 +--
 src/KOKKOS/angle_charmm_kokkos.h         |   9 +-
 src/KOKKOS/angle_class2_kokkos.cpp       |  65 ++++-----
 src/KOKKOS/angle_class2_kokkos.h         |   8 +-
 src/KOKKOS/angle_cosine_kokkos.cpp       |   9 +-
 src/KOKKOS/angle_cosine_kokkos.h         |   7 +-
 src/KOKKOS/dihedral_charmm_kokkos.cpp    |  45 +++----
 src/KOKKOS/dihedral_charmm_kokkos.h      |   7 +-
 src/KOKKOS/dihedral_charmmfsw_kokkos.cpp |  45 +++----
 src/KOKKOS/dihedral_charmmfsw_kokkos.h   |   8 +-
 src/KOKKOS/dihedral_class2_kokkos.cpp    | 161 ++++++++++++-----------
 src/KOKKOS/dihedral_class2_kokkos.h      |   6 +-
 src/KOKKOS/dihedral_opls_kokkos.cpp      |  25 ++--
 src/KOKKOS/dihedral_opls_kokkos.h        |   7 +-
 src/KOKKOS/improper_class2_kokkos.cpp    |  53 ++++----
 src/KOKKOS/improper_class2_kokkos.h      |   6 +-
 16 files changed, 245 insertions(+), 237 deletions(-)

diff --git a/src/KOKKOS/angle_charmm_kokkos.cpp b/src/KOKKOS/angle_charmm_kokkos.cpp
index 666002686c..22d2b924dd 100644
--- a/src/KOKKOS/angle_charmm_kokkos.cpp
+++ b/src/KOKKOS/angle_charmm_kokkos.cpp
@@ -38,6 +38,7 @@ static constexpr double SMALL = 0.001;
 template<class DeviceType>
 AngleCharmmKokkos<DeviceType>::AngleCharmmKokkos(LAMMPS *lmp) : AngleCharmm(lmp)
 {
+  kokkosable = 1;
   atomKK = (AtomKokkos *) atom;
   neighborKK = (NeighborKokkos *) neighbor;
   execution_space = ExecutionSpaceFromDevice<DeviceType>::space;
@@ -125,12 +126,12 @@ void AngleCharmmKokkos<DeviceType>::compute(int eflag_in, int vflag_in)
 
   if (eflag_atom) {
     k_eatom.template modify<DeviceType>();
-    k_eatom.template sync<LMPHostType>();
+    k_eatom.sync_host();
   }
 
   if (vflag_atom) {
     k_vatom.template modify<DeviceType>();
-    k_vatom.template sync<LMPHostType>();
+    k_vatom.sync_host();
   }
 
   copymode = 0;
@@ -284,10 +285,10 @@ void AngleCharmmKokkos<DeviceType>::coeff(int narg, char **arg)
     k_r_ub.h_view[i] = r_ub[i];
   }
 
-  k_k.template modify<LMPHostType>();
-  k_theta0.template modify<LMPHostType>();
-  k_k_ub.template modify<LMPHostType>();
-  k_r_ub.template modify<LMPHostType>();
+  k_k.modify_host();
+  k_theta0.modify_host();
+  k_k_ub.modify_host();
+  k_r_ub.modify_host();
 
   k_k.template sync<DeviceType>();
   k_theta0.template sync<DeviceType>();
@@ -322,10 +323,10 @@ void AngleCharmmKokkos<DeviceType>::read_restart(FILE *fp)
     k_r_ub.h_view[i] = r_ub[i];
   }
 
-  k_k.template modify<LMPHostType>();
-  k_theta0.template modify<LMPHostType>();
-  k_k_ub.template modify<LMPHostType>();
-  k_r_ub.template modify<LMPHostType>();
+  k_k.modify_host();
+  k_theta0.modify_host();
+  k_k_ub.modify_host();
+  k_r_ub.modify_host();
 
   k_k.template sync<DeviceType>();
   k_theta0.template sync<DeviceType>();
diff --git a/src/KOKKOS/angle_charmm_kokkos.h b/src/KOKKOS/angle_charmm_kokkos.h
index 197f9160a0..2bb06725f9 100644
--- a/src/KOKKOS/angle_charmm_kokkos.h
+++ b/src/KOKKOS/angle_charmm_kokkos.h
@@ -58,19 +58,18 @@ class AngleCharmmKokkos : public AngleCharmm {
                      const F_FLOAT &delx1, const F_FLOAT &dely1, const F_FLOAT &delz1,
                      const F_FLOAT &delx2, const F_FLOAT &dely2, const F_FLOAT &delz2) const;
 
+  using KKDeviceType = typename KKDevice<DeviceType>::value;
+  Kokkos::DualView<E_FLOAT*,Kokkos::LayoutRight,KKDeviceType> k_eatom;
+  Kokkos::DualView<F_FLOAT*[6],Kokkos::LayoutRight,KKDeviceType> k_vatom;
+
  protected:
 
   class NeighborKokkos *neighborKK;
 
   typedef ArrayTypes<DeviceType> AT;
   typename AT::t_x_array_randomread x;
-
-  using KKDeviceType = typename KKDevice<DeviceType>::value;
   typename Kokkos::View<double*[3],typename AT::t_f_array::array_layout,KKDeviceType,Kokkos::MemoryTraits<Kokkos::Atomic> > f;
   typename AT::t_int_2d anglelist;
-
-  Kokkos::DualView<E_FLOAT*,Kokkos::LayoutRight,KKDeviceType> k_eatom;
-  Kokkos::DualView<F_FLOAT*[6],Kokkos::LayoutRight,KKDeviceType> k_vatom;
   Kokkos::View<E_FLOAT*,Kokkos::LayoutRight,KKDeviceType,Kokkos::MemoryTraits<Kokkos::Atomic>> d_eatom;
   Kokkos::View<F_FLOAT*[6],Kokkos::LayoutRight,KKDeviceType,Kokkos::MemoryTraits<Kokkos::Atomic>> d_vatom;
 
diff --git a/src/KOKKOS/angle_class2_kokkos.cpp b/src/KOKKOS/angle_class2_kokkos.cpp
index e831ae2283..e9d4797e71 100644
--- a/src/KOKKOS/angle_class2_kokkos.cpp
+++ b/src/KOKKOS/angle_class2_kokkos.cpp
@@ -38,6 +38,7 @@ static constexpr double SMALL = 0.001;
 template<class DeviceType>
 AngleClass2Kokkos<DeviceType>::AngleClass2Kokkos(LAMMPS *lmp) : AngleClass2(lmp)
 {
+  kokkosable = 1;
   atomKK = (AtomKokkos *) atom;
   neighborKK = (NeighborKokkos *) neighbor;
   execution_space = ExecutionSpaceFromDevice<DeviceType>::space;
@@ -141,12 +142,12 @@ void AngleClass2Kokkos<DeviceType>::compute(int eflag_in, int vflag_in)
 
   if (eflag_atom) {
     k_eatom.template modify<DeviceType>();
-    k_eatom.template sync<LMPHostType>();
+    k_eatom.sync_host();
   }
 
   if (vflag_atom) {
     k_vatom.template modify<DeviceType>();
-    k_vatom.template sync<LMPHostType>();
+    k_vatom.sync_host();
   }
 
   copymode = 0;
@@ -386,21 +387,21 @@ void AngleClass2Kokkos<DeviceType>::coeff(int narg, char **arg)
     k_theta0.h_view[i] = theta0[i];
   }
 
-  k_k2.template modify<LMPHostType>();
-  k_k3.template modify<LMPHostType>();
-  k_k4.template modify<LMPHostType>();
-  k_bb_k.template modify<LMPHostType>();
-  k_bb_r1.template modify<LMPHostType>();
-  k_bb_r2.template modify<LMPHostType>();
-  k_ba_k1.template modify<LMPHostType>();
-  k_ba_k2.template modify<LMPHostType>();
-  k_ba_r1.template modify<LMPHostType>();
-  k_ba_r2.template modify<LMPHostType>();
-  k_setflag.template modify<LMPHostType>();
-  k_setflag_a.template modify<LMPHostType>();
-  k_setflag_bb.template modify<LMPHostType>();
-  k_setflag_ba.template modify<LMPHostType>();
-  k_theta0.template modify<LMPHostType>();
+  k_k2.modify_host();
+  k_k3.modify_host();
+  k_k4.modify_host();
+  k_bb_k.modify_host();
+  k_bb_r1.modify_host();
+  k_bb_r2.modify_host();
+  k_ba_k1.modify_host();
+  k_ba_k2.modify_host();
+  k_ba_r1.modify_host();
+  k_ba_r2.modify_host();
+  k_setflag.modify_host();
+  k_setflag_a.modify_host();
+  k_setflag_bb.modify_host();
+  k_setflag_ba.modify_host();
+  k_theta0.modify_host();
 }
 
 /* ----------------------------------------------------------------------
@@ -465,21 +466,21 @@ void AngleClass2Kokkos<DeviceType>::read_restart(FILE *fp)
     k_theta0.h_view[i] = theta0[i];
   }
 
-  k_k2.template modify<LMPHostType>();
-  k_k3.template modify<LMPHostType>();
-  k_k4.template modify<LMPHostType>();
-  k_bb_k.template modify<LMPHostType>();
-  k_bb_r1.template modify<LMPHostType>();
-  k_bb_r2.template modify<LMPHostType>();
-  k_ba_k1.template modify<LMPHostType>();
-  k_ba_k2.template modify<LMPHostType>();
-  k_ba_r1.template modify<LMPHostType>();
-  k_ba_r2.template modify<LMPHostType>();
-  k_setflag.template modify<LMPHostType>();
-  k_setflag_a.template modify<LMPHostType>();
-  k_setflag_bb.template modify<LMPHostType>();
-  k_setflag_ba.template modify<LMPHostType>();
-  k_theta0.template modify<LMPHostType>();
+  k_k2.modify_host();
+  k_k3.modify_host();
+  k_k4.modify_host();
+  k_bb_k.modify_host();
+  k_bb_r1.modify_host();
+  k_bb_r2.modify_host();
+  k_ba_k1.modify_host();
+  k_ba_k2.modify_host();
+  k_ba_r1.modify_host();
+  k_ba_r2.modify_host();
+  k_setflag.modify_host();
+  k_setflag_a.modify_host();
+  k_setflag_bb.modify_host();
+  k_setflag_ba.modify_host();
+  k_theta0.modify_host();
 }
 
 /* ----------------------------------------------------------------------
diff --git a/src/KOKKOS/angle_class2_kokkos.h b/src/KOKKOS/angle_class2_kokkos.h
index 81bed169bc..7ef9e9b652 100644
--- a/src/KOKKOS/angle_class2_kokkos.h
+++ b/src/KOKKOS/angle_class2_kokkos.h
@@ -36,8 +36,8 @@ class AngleClass2Kokkos : public AngleClass2 {
 
  public:
   typedef DeviceType device_type;
-  typedef ArrayTypes<DeviceType> AT;
   typedef EV_FLOAT value_type;
+  typedef ArrayTypes<DeviceType> AT;
 
   AngleClass2Kokkos(class LAMMPS *);
   ~AngleClass2Kokkos() override;
@@ -60,6 +60,9 @@ class AngleClass2Kokkos : public AngleClass2 {
                      const F_FLOAT &delx1, const F_FLOAT &dely1, const F_FLOAT &delz1,
                      const F_FLOAT &delx2, const F_FLOAT &dely2, const F_FLOAT &delz2) const;
 
+  typename AT::tdual_efloat_1d k_eatom;
+  typename AT::tdual_virial_array k_vatom;
+
  protected:
 
   class NeighborKokkos *neighborKK;
@@ -67,9 +70,6 @@ class AngleClass2Kokkos : public AngleClass2 {
   typename AT::t_x_array_randomread x;
   typename AT::t_f_array f;
   typename AT::t_int_2d anglelist;
-
-  typename AT::tdual_efloat_1d k_eatom;
-  typename AT::tdual_virial_array k_vatom;
   typename AT::t_efloat_1d d_eatom;
   typename AT::t_virial_array d_vatom;
 
diff --git a/src/KOKKOS/angle_cosine_kokkos.cpp b/src/KOKKOS/angle_cosine_kokkos.cpp
index 768dfd43ca..5d61213df8 100644
--- a/src/KOKKOS/angle_cosine_kokkos.cpp
+++ b/src/KOKKOS/angle_cosine_kokkos.cpp
@@ -36,6 +36,7 @@ using namespace MathConst;
 template<class DeviceType>
 AngleCosineKokkos<DeviceType>::AngleCosineKokkos(LAMMPS *lmp) : AngleCosine(lmp)
 {
+  kokkosable = 1;
   atomKK = (AtomKokkos *) atom;
   neighborKK = (NeighborKokkos *) neighbor;
   execution_space = ExecutionSpaceFromDevice<DeviceType>::space;
@@ -124,12 +125,12 @@ void AngleCosineKokkos<DeviceType>::compute(int eflag_in, int vflag_in)
 
   if (eflag_atom) {
     k_eatom.template modify<DeviceType>();
-    k_eatom.template sync<LMPHostType>();
+    k_eatom.sync_host();
   }
 
   if (vflag_atom) {
     k_vatom.template modify<DeviceType>();
-    k_vatom.template sync<LMPHostType>();
+    k_vatom.sync_host();
   }
 
   copymode = 0;
@@ -254,7 +255,7 @@ void AngleCosineKokkos<DeviceType>::coeff(int narg, char **arg)
   for (int i = 1; i <= n; i++)
     k_k.h_view[i] = k[i];
 
-  k_k.template modify<LMPHostType>();
+  k_k.modify_host();
 }
 
 /* ----------------------------------------------------------------------
@@ -270,7 +271,7 @@ void AngleCosineKokkos<DeviceType>::read_restart(FILE *fp)
   for (int i = 1; i <= n; i++)
     k_k.h_view[i] = k[i];
 
-  k_k.template modify<LMPHostType>();
+  k_k.modify_host();
 }
 
 /* ----------------------------------------------------------------------
diff --git a/src/KOKKOS/angle_cosine_kokkos.h b/src/KOKKOS/angle_cosine_kokkos.h
index 33b80f5a5f..3cfa5a73df 100644
--- a/src/KOKKOS/angle_cosine_kokkos.h
+++ b/src/KOKKOS/angle_cosine_kokkos.h
@@ -37,6 +37,7 @@ class AngleCosineKokkos : public AngleCosine {
  public:
   typedef DeviceType device_type;
   typedef EV_FLOAT value_type;
+  typedef ArrayTypes<DeviceType> AT;
 
   AngleCosineKokkos(class LAMMPS *);
   ~AngleCosineKokkos() override;
@@ -59,6 +60,9 @@ class AngleCosineKokkos : public AngleCosine {
                      const F_FLOAT &delx1, const F_FLOAT &dely1, const F_FLOAT &delz1,
                      const F_FLOAT &delx2, const F_FLOAT &dely2, const F_FLOAT &delz2) const;
 
+  typename AT::tdual_efloat_1d k_eatom;
+  typename AT::tdual_virial_array k_vatom;
+
  protected:
 
   class NeighborKokkos *neighborKK;
@@ -66,9 +70,6 @@ class AngleCosineKokkos : public AngleCosine {
   typename ArrayTypes<DeviceType>::t_x_array_randomread x;
   typename ArrayTypes<DeviceType>::t_f_array f;
   typename ArrayTypes<DeviceType>::t_int_2d anglelist;
-
-  typename ArrayTypes<DeviceType>::tdual_efloat_1d k_eatom;
-  typename ArrayTypes<DeviceType>::tdual_virial_array k_vatom;
   typename ArrayTypes<DeviceType>::t_efloat_1d d_eatom;
   typename ArrayTypes<DeviceType>::t_virial_array d_vatom;
 
diff --git a/src/KOKKOS/dihedral_charmm_kokkos.cpp b/src/KOKKOS/dihedral_charmm_kokkos.cpp
index b385ec7f01..a8939770df 100644
--- a/src/KOKKOS/dihedral_charmm_kokkos.cpp
+++ b/src/KOKKOS/dihedral_charmm_kokkos.cpp
@@ -40,6 +40,7 @@ static constexpr double TOLERANCE = 0.05;
 template<class DeviceType>
 DihedralCharmmKokkos<DeviceType>::DihedralCharmmKokkos(LAMMPS *lmp) : DihedralCharmm(lmp)
 {
+  kokkosable = 1;
   atomKK = (AtomKokkos *) atom;
   neighborKK = (NeighborKokkos *) neighbor;
   execution_space = ExecutionSpaceFromDevice<DeviceType>::space;
@@ -115,7 +116,7 @@ void DihedralCharmmKokkos<DeviceType>::compute(int eflag_in, int vflag_in)
   qqrd2e = force->qqrd2e;
 
   h_warning_flag() = 0;
-  k_warning_flag.template modify<LMPHostType>();
+  k_warning_flag.modify_host();
   k_warning_flag.template sync<DeviceType>();
 
   copymode = 1;
@@ -141,7 +142,7 @@ void DihedralCharmmKokkos<DeviceType>::compute(int eflag_in, int vflag_in)
   // error check
 
   k_warning_flag.template modify<DeviceType>();
-  k_warning_flag.template sync<LMPHostType>();
+  k_warning_flag.sync_host();
   if (h_warning_flag())
     error->warning(FLERR,"Dihedral problem");
 
@@ -174,20 +175,20 @@ void DihedralCharmmKokkos<DeviceType>::compute(int eflag_in, int vflag_in)
 
   if (eflag_atom) {
     k_eatom.template modify<DeviceType>();
-    k_eatom.template sync<LMPHostType>();
+    k_eatom.sync_host();
 
     k_eatom_pair.template modify<DeviceType>();
-    k_eatom_pair.template sync<LMPHostType>();
+    k_eatom_pair.sync_host();
     for (int i = 0; i < n; i++)
       force->pair->eatom[i] += k_eatom_pair.h_view(i);
   }
 
   if (vflag_atom) {
     k_vatom.template modify<DeviceType>();
-    k_vatom.template sync<LMPHostType>();
+    k_vatom.sync_host();
 
     k_vatom_pair.template modify<DeviceType>();
-    k_vatom_pair.template sync<LMPHostType>();
+    k_vatom_pair.sync_host();
     for (int i = 0; i < n; i++) {
       force->pair->vatom[i][0] += k_vatom_pair.h_view(i,0);
       force->pair->vatom[i][1] += k_vatom_pair.h_view(i,1);
@@ -454,12 +455,12 @@ void DihedralCharmmKokkos<DeviceType>::coeff(int narg, char **arg)
     k_weight.h_view[i] = weight[i];
   }
 
-  k_k.template modify<LMPHostType>();
-  k_multiplicity.template modify<LMPHostType>();
-  k_shift.template modify<LMPHostType>();
-  k_cos_shift.template modify<LMPHostType>();
-  k_sin_shift.template modify<LMPHostType>();
-  k_weight.template modify<LMPHostType>();
+  k_k.modify_host();
+  k_multiplicity.modify_host();
+  k_shift.modify_host();
+  k_cos_shift.modify_host();
+  k_sin_shift.modify_host();
+  k_weight.modify_host();
 
   k_k.template sync<DeviceType>();
   k_multiplicity.template sync<DeviceType>();
@@ -502,10 +503,10 @@ void DihedralCharmmKokkos<DeviceType>::init_style()
     }
   }
 
-  k_lj14_1.template modify<LMPHostType>();
-  k_lj14_2.template modify<LMPHostType>();
-  k_lj14_3.template modify<LMPHostType>();
-  k_lj14_4.template modify<LMPHostType>();
+  k_lj14_1.modify_host();
+  k_lj14_2.modify_host();
+  k_lj14_3.modify_host();
+  k_lj14_4.modify_host();
 
   k_lj14_1.template sync<DeviceType>();
   k_lj14_2.template sync<DeviceType>();
@@ -547,12 +548,12 @@ void DihedralCharmmKokkos<DeviceType>::read_restart(FILE *fp)
     k_weight.h_view[i] = weight[i];
   }
 
-  k_k.template modify<LMPHostType>();
-  k_multiplicity.template modify<LMPHostType>();
-  k_shift.template modify<LMPHostType>();
-  k_cos_shift.template modify<LMPHostType>();
-  k_sin_shift.template modify<LMPHostType>();
-  k_weight.template modify<LMPHostType>();
+  k_k.modify_host();
+  k_multiplicity.modify_host();
+  k_shift.modify_host();
+  k_cos_shift.modify_host();
+  k_sin_shift.modify_host();
+  k_weight.modify_host();
 
   k_k.template sync<DeviceType>();
   k_multiplicity.template sync<DeviceType>();
diff --git a/src/KOKKOS/dihedral_charmm_kokkos.h b/src/KOKKOS/dihedral_charmm_kokkos.h
index dea251473b..74510ed515 100644
--- a/src/KOKKOS/dihedral_charmm_kokkos.h
+++ b/src/KOKKOS/dihedral_charmm_kokkos.h
@@ -104,6 +104,10 @@ class DihedralCharmmKokkos : public DihedralCharmm {
         const F_FLOAT &evdwl, const F_FLOAT &ecoul, const F_FLOAT &fpair, const F_FLOAT &delx,
                 const F_FLOAT &dely, const F_FLOAT &delz) const;
 
+  typedef typename KKDevice<DeviceType>::value KKDeviceType;
+  Kokkos::DualView<E_FLOAT*,Kokkos::LayoutRight,KKDeviceType> k_eatom;
+  Kokkos::DualView<F_FLOAT*[6],Kokkos::LayoutRight,KKDeviceType> k_vatom;
+
  protected:
 
   class NeighborKokkos *neighborKK;
@@ -114,9 +118,6 @@ class DihedralCharmmKokkos : public DihedralCharmm {
   typename AT::t_f_array f;
   typename AT::t_int_2d dihedrallist;
 
-  typedef typename KKDevice<DeviceType>::value KKDeviceType;
-  Kokkos::DualView<E_FLOAT*,Kokkos::LayoutRight,KKDeviceType> k_eatom;
-  Kokkos::DualView<F_FLOAT*[6],Kokkos::LayoutRight,KKDeviceType> k_vatom;
   Kokkos::View<E_FLOAT*,Kokkos::LayoutRight,KKDeviceType,Kokkos::MemoryTraits<Kokkos::Atomic> > d_eatom;
   Kokkos::View<F_FLOAT*[6],Kokkos::LayoutRight,KKDeviceType,Kokkos::MemoryTraits<Kokkos::Atomic> > d_vatom;
 
diff --git a/src/KOKKOS/dihedral_charmmfsw_kokkos.cpp b/src/KOKKOS/dihedral_charmmfsw_kokkos.cpp
index aeb9b022a7..3414a02ec4 100644
--- a/src/KOKKOS/dihedral_charmmfsw_kokkos.cpp
+++ b/src/KOKKOS/dihedral_charmmfsw_kokkos.cpp
@@ -47,6 +47,7 @@ static constexpr double TOLERANCE = 0.05;
 template<class DeviceType>
 DihedralCharmmfswKokkos<DeviceType>::DihedralCharmmfswKokkos(LAMMPS *lmp) : DihedralCharmmfsw(lmp)
 {
+  kokkosable = 1;
   atomKK = (AtomKokkos *) atom;
   neighborKK = (NeighborKokkos *) neighbor;
   execution_space = ExecutionSpaceFromDevice<DeviceType>::space;
@@ -122,7 +123,7 @@ void DihedralCharmmfswKokkos<DeviceType>::compute(int eflag_in, int vflag_in)
   qqrd2e = force->qqrd2e;
 
   h_warning_flag() = 0;
-  k_warning_flag.template modify<LMPHostType>();
+  k_warning_flag.modify_host();
   k_warning_flag.template sync<DeviceType>();
 
   copymode = 1;
@@ -148,7 +149,7 @@ void DihedralCharmmfswKokkos<DeviceType>::compute(int eflag_in, int vflag_in)
   // error check
 
   k_warning_flag.template modify<DeviceType>();
-  k_warning_flag.template sync<LMPHostType>();
+  k_warning_flag.sync_host();
   if (h_warning_flag())
     error->warning(FLERR,"Dihedral problem");
 
@@ -181,20 +182,20 @@ void DihedralCharmmfswKokkos<DeviceType>::compute(int eflag_in, int vflag_in)
 
   if (eflag_atom) {
     k_eatom.template modify<DeviceType>();
-    k_eatom.template sync<LMPHostType>();
+    k_eatom.sync_host();
 
     k_eatom_pair.template modify<DeviceType>();
-    k_eatom_pair.template sync<LMPHostType>();
+    k_eatom_pair.sync_host();
     for (int i = 0; i < n; i++)
       force->pair->eatom[i] += k_eatom_pair.h_view(i);
   }
 
   if (vflag_atom) {
     k_vatom.template modify<DeviceType>();
-    k_vatom.template sync<LMPHostType>();
+    k_vatom.sync_host();
 
     k_vatom_pair.template modify<DeviceType>();
-    k_vatom_pair.template sync<LMPHostType>();
+    k_vatom_pair.sync_host();
     for (int i = 0; i < n; i++) {
       force->pair->vatom[i][0] += k_vatom_pair.h_view(i,0);
       force->pair->vatom[i][1] += k_vatom_pair.h_view(i,1);
@@ -471,12 +472,12 @@ void DihedralCharmmfswKokkos<DeviceType>::coeff(int narg, char **arg)
     k_weight.h_view[i] = weight[i];
   }
 
-  k_k.template modify<LMPHostType>();
-  k_multiplicity.template modify<LMPHostType>();
-  k_shift.template modify<LMPHostType>();
-  k_cos_shift.template modify<LMPHostType>();
-  k_sin_shift.template modify<LMPHostType>();
-  k_weight.template modify<LMPHostType>();
+  k_k.modify_host();
+  k_multiplicity.modify_host();
+  k_shift.modify_host();
+  k_cos_shift.modify_host();
+  k_sin_shift.modify_host();
+  k_weight.modify_host();
 
   k_k.template sync<DeviceType>();
   k_multiplicity.template sync<DeviceType>();
@@ -519,10 +520,10 @@ void DihedralCharmmfswKokkos<DeviceType>::init_style()
     }
   }
 
-  k_lj14_1.template modify<LMPHostType>();
-  k_lj14_2.template modify<LMPHostType>();
-  k_lj14_3.template modify<LMPHostType>();
-  k_lj14_4.template modify<LMPHostType>();
+  k_lj14_1.modify_host();
+  k_lj14_2.modify_host();
+  k_lj14_3.modify_host();
+  k_lj14_4.modify_host();
 
   k_lj14_1.template sync<DeviceType>();
   k_lj14_2.template sync<DeviceType>();
@@ -564,12 +565,12 @@ void DihedralCharmmfswKokkos<DeviceType>::read_restart(FILE *fp)
     k_weight.h_view[i] = weight[i];
   }
 
-  k_k.template modify<LMPHostType>();
-  k_multiplicity.template modify<LMPHostType>();
-  k_shift.template modify<LMPHostType>();
-  k_cos_shift.template modify<LMPHostType>();
-  k_sin_shift.template modify<LMPHostType>();
-  k_weight.template modify<LMPHostType>();
+  k_k.modify_host();
+  k_multiplicity.modify_host();
+  k_shift.modify_host();
+  k_cos_shift.modify_host();
+  k_sin_shift.modify_host();
+  k_weight.modify_host();
 
   k_k.template sync<DeviceType>();
   k_multiplicity.template sync<DeviceType>();
diff --git a/src/KOKKOS/dihedral_charmmfsw_kokkos.h b/src/KOKKOS/dihedral_charmmfsw_kokkos.h
index b1c65ae477..845d2192d7 100644
--- a/src/KOKKOS/dihedral_charmmfsw_kokkos.h
+++ b/src/KOKKOS/dihedral_charmmfsw_kokkos.h
@@ -67,6 +67,10 @@ class DihedralCharmmfswKokkos : public DihedralCharmmfsw {
         const F_FLOAT &evdwl, const F_FLOAT &ecoul, const F_FLOAT &fpair, const F_FLOAT &delx,
                 const F_FLOAT &dely, const F_FLOAT &delz) const;
 
+  typedef typename KKDevice<DeviceType>::value KKDeviceType;
+  Kokkos::DualView<E_FLOAT*,Kokkos::LayoutRight,KKDeviceType> k_eatom;
+  Kokkos::DualView<F_FLOAT*[6],Kokkos::LayoutRight,KKDeviceType> k_vatom;
+
  protected:
 
   class NeighborKokkos *neighborKK;
@@ -76,10 +80,6 @@ class DihedralCharmmfswKokkos : public DihedralCharmmfsw {
   typename AT::t_ffloat_1d_randomread q;
   typename AT::t_f_array f;
   typename AT::t_int_2d dihedrallist;
-
-  typedef typename KKDevice<DeviceType>::value KKDeviceType;
-  Kokkos::DualView<E_FLOAT*,Kokkos::LayoutRight,KKDeviceType> k_eatom;
-  Kokkos::DualView<F_FLOAT*[6],Kokkos::LayoutRight,KKDeviceType> k_vatom;
   Kokkos::View<E_FLOAT*,Kokkos::LayoutRight,KKDeviceType,Kokkos::MemoryTraits<Kokkos::Atomic> > d_eatom;
   Kokkos::View<F_FLOAT*[6],Kokkos::LayoutRight,KKDeviceType,Kokkos::MemoryTraits<Kokkos::Atomic> > d_vatom;
 
diff --git a/src/KOKKOS/dihedral_class2_kokkos.cpp b/src/KOKKOS/dihedral_class2_kokkos.cpp
index 204a6d0d1a..83c03d856a 100644
--- a/src/KOKKOS/dihedral_class2_kokkos.cpp
+++ b/src/KOKKOS/dihedral_class2_kokkos.cpp
@@ -38,6 +38,7 @@ static constexpr double SMALL =     0.001;
 template<class DeviceType>
 DihedralClass2Kokkos<DeviceType>::DihedralClass2Kokkos(LAMMPS *lmp) : DihedralClass2(lmp)
 {
+  kokkosable = 1;
   atomKK = (AtomKokkos *) atom;
   neighborKK = (NeighborKokkos *) neighbor;
   execution_space = ExecutionSpaceFromDevice<DeviceType>::space;
@@ -137,7 +138,7 @@ void DihedralClass2Kokkos<DeviceType>::compute(int eflag_in, int vflag_in)
   newton_bond = force->newton_bond;
 
   h_warning_flag() = 0;
-  k_warning_flag.template modify<LMPHostType>();
+  k_warning_flag.modify_host();
   k_warning_flag.template sync<DeviceType>();
 
   copymode = 1;
@@ -163,7 +164,7 @@ void DihedralClass2Kokkos<DeviceType>::compute(int eflag_in, int vflag_in)
   // error check
 
   k_warning_flag.template modify<DeviceType>();
-  k_warning_flag.template sync<LMPHostType>();
+  k_warning_flag.sync_host();
   if (h_warning_flag())
     error->warning(FLERR,"Dihedral problem");
 
@@ -179,12 +180,12 @@ void DihedralClass2Kokkos<DeviceType>::compute(int eflag_in, int vflag_in)
 
   if (eflag_atom) {
     k_eatom.template modify<DeviceType>();
-    k_eatom.template sync<LMPHostType>();
+    k_eatom.sync_host();
   }
 
   if (vflag_atom) {
     k_vatom.template modify<DeviceType>();
-    k_vatom.template sync<LMPHostType>();
+    k_vatom.sync_host();
   }
 
   copymode = 0;
@@ -786,44 +787,44 @@ void DihedralClass2Kokkos<DeviceType>::coeff(int narg, char **arg)
     k_setflag_bb13t.h_view[i] = setflag_bb13t[i];
   }
 
-  k_k1.template modify<LMPHostType>();
-  k_k2.template modify<LMPHostType>();
-  k_k3.template modify<LMPHostType>();
-  k_phi1.template modify<LMPHostType>();
-  k_phi2.template modify<LMPHostType>();
-  k_phi3.template modify<LMPHostType>();
-  k_mbt_f1.template modify<LMPHostType>();
-  k_mbt_f2.template modify<LMPHostType>();
-  k_mbt_f3.template modify<LMPHostType>();
-  k_mbt_r0.template modify<LMPHostType>();
-  k_ebt_f1_1.template modify<LMPHostType>();
-  k_ebt_f2_1.template modify<LMPHostType>();
-  k_ebt_f3_1.template modify<LMPHostType>();
-  k_ebt_r0_1.template modify<LMPHostType>();
-  k_ebt_f1_2.template modify<LMPHostType>();
-  k_ebt_f2_2.template modify<LMPHostType>();
-  k_ebt_f3_2.template modify<LMPHostType>();
-  k_ebt_r0_2.template modify<LMPHostType>();
-  k_at_f1_1.template modify<LMPHostType>();
-  k_at_f2_1.template modify<LMPHostType>();
-  k_at_f3_1.template modify<LMPHostType>();
-  k_at_f1_2.template modify<LMPHostType>();
-  k_at_f2_2.template modify<LMPHostType>();
-  k_at_f3_2.template modify<LMPHostType>();
-  k_at_theta0_1.template modify<LMPHostType>();
-  k_at_theta0_2.template modify<LMPHostType>();
-  k_aat_k.template modify<LMPHostType>();
-  k_aat_theta0_1.template modify<LMPHostType>();
-  k_aat_theta0_2.template modify<LMPHostType>();
-  k_bb13t_k.template modify<LMPHostType>();
-  k_bb13t_r10.template modify<LMPHostType>();
-  k_bb13t_r30.template modify<LMPHostType>();
-  k_setflag_d.template modify<LMPHostType>();
-  k_setflag_mbt.template modify<LMPHostType>();
-  k_setflag_ebt.template modify<LMPHostType>();
-  k_setflag_at.template modify<LMPHostType>();
-  k_setflag_aat.template modify<LMPHostType>();
-  k_setflag_bb13t.template modify<LMPHostType>();
+  k_k1.modify_host();
+  k_k2.modify_host();
+  k_k3.modify_host();
+  k_phi1.modify_host();
+  k_phi2.modify_host();
+  k_phi3.modify_host();
+  k_mbt_f1.modify_host();
+  k_mbt_f2.modify_host();
+  k_mbt_f3.modify_host();
+  k_mbt_r0.modify_host();
+  k_ebt_f1_1.modify_host();
+  k_ebt_f2_1.modify_host();
+  k_ebt_f3_1.modify_host();
+  k_ebt_r0_1.modify_host();
+  k_ebt_f1_2.modify_host();
+  k_ebt_f2_2.modify_host();
+  k_ebt_f3_2.modify_host();
+  k_ebt_r0_2.modify_host();
+  k_at_f1_1.modify_host();
+  k_at_f2_1.modify_host();
+  k_at_f3_1.modify_host();
+  k_at_f1_2.modify_host();
+  k_at_f2_2.modify_host();
+  k_at_f3_2.modify_host();
+  k_at_theta0_1.modify_host();
+  k_at_theta0_2.modify_host();
+  k_aat_k.modify_host();
+  k_aat_theta0_1.modify_host();
+  k_aat_theta0_2.modify_host();
+  k_bb13t_k.modify_host();
+  k_bb13t_r10.modify_host();
+  k_bb13t_r30.modify_host();
+  k_setflag_d.modify_host();
+  k_setflag_mbt.modify_host();
+  k_setflag_ebt.modify_host();
+  k_setflag_at.modify_host();
+  k_setflag_aat.modify_host();
+  k_setflag_bb13t.modify_host();
 }
 
 
@@ -956,44 +957,44 @@ void DihedralClass2Kokkos<DeviceType>::read_restart(FILE *fp)
     k_setflag_bb13t.h_view[i] = setflag_bb13t[i];
   }
 
-  k_k1.template modify<LMPHostType>();
-  k_k2.template modify<LMPHostType>();
-  k_k3.template modify<LMPHostType>();
-  k_phi1.template modify<LMPHostType>();
-  k_phi2.template modify<LMPHostType>();
-  k_phi3.template modify<LMPHostType>();
-  k_mbt_f1.template modify<LMPHostType>();
-  k_mbt_f2.template modify<LMPHostType>();
-  k_mbt_f3.template modify<LMPHostType>();
-  k_mbt_r0.template modify<LMPHostType>();
-  k_ebt_f1_1.template modify<LMPHostType>();
-  k_ebt_f2_1.template modify<LMPHostType>();
-  k_ebt_f3_1.template modify<LMPHostType>();
-  k_ebt_r0_1.template modify<LMPHostType>();
-  k_ebt_f1_2.template modify<LMPHostType>();
-  k_ebt_f2_2.template modify<LMPHostType>();
-  k_ebt_f3_2.template modify<LMPHostType>();
-  k_ebt_r0_2.template modify<LMPHostType>();
-  k_at_f1_1.template modify<LMPHostType>();
-  k_at_f2_1.template modify<LMPHostType>();
-  k_at_f3_1.template modify<LMPHostType>();
-  k_at_f1_2.template modify<LMPHostType>();
-  k_at_f2_2.template modify<LMPHostType>();
-  k_at_f3_2.template modify<LMPHostType>();
-  k_at_theta0_1.template modify<LMPHostType>();
-  k_at_theta0_2.template modify<LMPHostType>();
-  k_aat_k.template modify<LMPHostType>();
-  k_aat_theta0_1.template modify<LMPHostType>();
-  k_aat_theta0_2.template modify<LMPHostType>();
-  k_bb13t_k.template modify<LMPHostType>();
-  k_bb13t_r10.template modify<LMPHostType>();
-  k_bb13t_r30.template modify<LMPHostType>();
-  k_setflag_d.template modify<LMPHostType>();
-  k_setflag_mbt.template modify<LMPHostType>();
-  k_setflag_ebt.template modify<LMPHostType>();
-  k_setflag_at.template modify<LMPHostType>();
-  k_setflag_aat.template modify<LMPHostType>();
-  k_setflag_bb13t.template modify<LMPHostType>();
+  k_k1.modify_host();
+  k_k2.modify_host();
+  k_k3.modify_host();
+  k_phi1.modify_host();
+  k_phi2.modify_host();
+  k_phi3.modify_host();
+  k_mbt_f1.modify_host();
+  k_mbt_f2.modify_host();
+  k_mbt_f3.modify_host();
+  k_mbt_r0.modify_host();
+  k_ebt_f1_1.modify_host();
+  k_ebt_f2_1.modify_host();
+  k_ebt_f3_1.modify_host();
+  k_ebt_r0_1.modify_host();
+  k_ebt_f1_2.modify_host();
+  k_ebt_f2_2.modify_host();
+  k_ebt_f3_2.modify_host();
+  k_ebt_r0_2.modify_host();
+  k_at_f1_1.modify_host();
+  k_at_f2_1.modify_host();
+  k_at_f3_1.modify_host();
+  k_at_f1_2.modify_host();
+  k_at_f2_2.modify_host();
+  k_at_f3_2.modify_host();
+  k_at_theta0_1.modify_host();
+  k_at_theta0_2.modify_host();
+  k_aat_k.modify_host();
+  k_aat_theta0_1.modify_host();
+  k_aat_theta0_2.modify_host();
+  k_bb13t_k.modify_host();
+  k_bb13t_r10.modify_host();
+  k_bb13t_r30.modify_host();
+  k_setflag_d.modify_host();
+  k_setflag_mbt.modify_host();
+  k_setflag_ebt.modify_host();
+  k_setflag_at.modify_host();
+  k_setflag_aat.modify_host();
+  k_setflag_bb13t.modify_host();
 }
 
 /* ----------------------------------------------------------------------
diff --git a/src/KOKKOS/dihedral_class2_kokkos.h b/src/KOKKOS/dihedral_class2_kokkos.h
index 6e1dceb0cf..ddc79d21d9 100644
--- a/src/KOKKOS/dihedral_class2_kokkos.h
+++ b/src/KOKKOS/dihedral_class2_kokkos.h
@@ -60,6 +60,9 @@ class DihedralClass2Kokkos : public DihedralClass2 {
                           const F_FLOAT &vb2x, const F_FLOAT &vb2y, const F_FLOAT &vb2z,
                           const F_FLOAT &vb3x, const F_FLOAT &vb3y, const F_FLOAT &vb3z) const;
 
+  DAT::tdual_efloat_1d k_eatom;
+  DAT::tdual_virial_array k_vatom;
+
  protected:
 
   class NeighborKokkos *neighborKK;
@@ -67,9 +70,6 @@ class DihedralClass2Kokkos : public DihedralClass2 {
   typename AT::t_x_array_randomread x;
   typename AT::t_f_array f;
   typename AT::t_int_2d dihedrallist;
-
-  DAT::tdual_efloat_1d k_eatom;
-  DAT::tdual_virial_array k_vatom;
   typename AT::t_efloat_1d d_eatom;
   typename AT::t_virial_array d_vatom;
 
diff --git a/src/KOKKOS/dihedral_opls_kokkos.cpp b/src/KOKKOS/dihedral_opls_kokkos.cpp
index ce7502b25a..b45437b781 100644
--- a/src/KOKKOS/dihedral_opls_kokkos.cpp
+++ b/src/KOKKOS/dihedral_opls_kokkos.cpp
@@ -39,6 +39,7 @@ static constexpr double SMALLER =   0.00001;
 template<class DeviceType>
 DihedralOPLSKokkos<DeviceType>::DihedralOPLSKokkos(LAMMPS *lmp) : DihedralOPLS(lmp)
 {
+  kokkosable = 1;
   atomKK = (AtomKokkos *) atom;
   neighborKK = (NeighborKokkos *) neighbor;
   execution_space = ExecutionSpaceFromDevice<DeviceType>::space;
@@ -100,7 +101,7 @@ void DihedralOPLSKokkos<DeviceType>::compute(int eflag_in, int vflag_in)
   newton_bond = force->newton_bond;
 
   h_warning_flag() = 0;
-  k_warning_flag.template modify<LMPHostType>();
+  k_warning_flag.modify_host();
   k_warning_flag.template sync<DeviceType>();
 
   copymode = 1;
@@ -126,7 +127,7 @@ void DihedralOPLSKokkos<DeviceType>::compute(int eflag_in, int vflag_in)
   // error check
 
   k_warning_flag.template modify<DeviceType>();
-  k_warning_flag.template sync<LMPHostType>();
+  k_warning_flag.sync_host();
   if (h_warning_flag())
     error->warning(FLERR,"Dihedral problem");
 
@@ -142,12 +143,12 @@ void DihedralOPLSKokkos<DeviceType>::compute(int eflag_in, int vflag_in)
 
   if (eflag_atom) {
     k_eatom.template modify<DeviceType>();
-    k_eatom.template sync<LMPHostType>();
+    k_eatom.sync_host();
   }
 
   if (vflag_atom) {
     k_vatom.template modify<DeviceType>();
-    k_vatom.template sync<LMPHostType>();
+    k_vatom.sync_host();
   }
 
   copymode = 0;
@@ -372,10 +373,10 @@ void DihedralOPLSKokkos<DeviceType>::coeff(int narg, char **arg)
     k_k4.h_view[i] = k4[i];
   }
 
-  k_k1.template modify<LMPHostType>();
-  k_k2.template modify<LMPHostType>();
-  k_k3.template modify<LMPHostType>();
-  k_k4.template modify<LMPHostType>();
+  k_k1.modify_host();
+  k_k2.modify_host();
+  k_k3.modify_host();
+  k_k4.modify_host();
 }
 
 /* ----------------------------------------------------------------------
@@ -395,10 +396,10 @@ void DihedralOPLSKokkos<DeviceType>::read_restart(FILE *fp)
     k_k4.h_view[i] = k4[i];
   }
 
-  k_k1.template modify<LMPHostType>();
-  k_k2.template modify<LMPHostType>();
-  k_k3.template modify<LMPHostType>();
-  k_k4.template modify<LMPHostType>();
+  k_k1.modify_host();
+  k_k2.modify_host();
+  k_k3.modify_host();
+  k_k4.modify_host();
 }
 
 /* ----------------------------------------------------------------------
diff --git a/src/KOKKOS/dihedral_opls_kokkos.h b/src/KOKKOS/dihedral_opls_kokkos.h
index 886f4abcae..20c5083ad9 100644
--- a/src/KOKKOS/dihedral_opls_kokkos.h
+++ b/src/KOKKOS/dihedral_opls_kokkos.h
@@ -60,16 +60,15 @@ class DihedralOPLSKokkos : public DihedralOPLS {
                           const F_FLOAT &vb2x, const F_FLOAT &vb2y, const F_FLOAT &vb2z,
                           const F_FLOAT &vb3x, const F_FLOAT &vb3y, const F_FLOAT &vb3z) const;
 
+  DAT::tdual_efloat_1d k_eatom;
+  DAT::tdual_virial_array k_vatom;
+
  protected:
 
   class NeighborKokkos *neighborKK;
-
   typename AT::t_x_array_randomread x;
   typename AT::t_f_array f;
   typename AT::t_int_2d dihedrallist;
-
-  DAT::tdual_efloat_1d k_eatom;
-  DAT::tdual_virial_array k_vatom;
   typename ArrayTypes<DeviceType>::t_efloat_1d d_eatom;
   typename ArrayTypes<DeviceType>::t_virial_array d_vatom;
 
diff --git a/src/KOKKOS/improper_class2_kokkos.cpp b/src/KOKKOS/improper_class2_kokkos.cpp
index 862ba2a52f..1aee9d2144 100644
--- a/src/KOKKOS/improper_class2_kokkos.cpp
+++ b/src/KOKKOS/improper_class2_kokkos.cpp
@@ -34,6 +34,7 @@ static constexpr double SMALL =     0.001;
 template<class DeviceType>
 ImproperClass2Kokkos<DeviceType>::ImproperClass2Kokkos(LAMMPS *lmp) : ImproperClass2(lmp)
 {
+  kokkosable = 1;
   atomKK = (AtomKokkos *) atom;
   neighborKK = (NeighborKokkos *) neighbor;
   execution_space = ExecutionSpaceFromDevice<DeviceType>::space;
@@ -110,7 +111,7 @@ void ImproperClass2Kokkos<DeviceType>::compute(int eflag_in, int vflag_in)
   newton_bond = force->newton_bond;
 
   h_warning_flag() = 0;
-  k_warning_flag.template modify<LMPHostType>();
+  k_warning_flag.modify_host();
   k_warning_flag.template sync<DeviceType>();
 
   copymode = 1;
@@ -139,7 +140,7 @@ void ImproperClass2Kokkos<DeviceType>::compute(int eflag_in, int vflag_in)
   // error check
 
   k_warning_flag.template modify<DeviceType>();
-  k_warning_flag.template sync<LMPHostType>();
+  k_warning_flag.sync_host();
   if (h_warning_flag())
     error->warning(FLERR,"Improper problem");
 
@@ -171,12 +172,12 @@ void ImproperClass2Kokkos<DeviceType>::compute(int eflag_in, int vflag_in)
 
   if (eflag_atom) {
     k_eatom.template modify<DeviceType>();
-    k_eatom.template sync<LMPHostType>();
+    k_eatom.sync_host();
   }
 
   if (vflag_atom) {
     k_vatom.template modify<DeviceType>();
-    k_vatom.template sync<LMPHostType>();
+    k_vatom.sync_host();
   }
 
   copymode = 0;
@@ -918,17 +919,17 @@ void ImproperClass2Kokkos<DeviceType>::coeff(int narg, char **arg)
     k_setflag_aa.h_view[i] = setflag_aa[i];
   }
 
-  k_k0.template modify<LMPHostType>();
-  k_chi0.template modify<LMPHostType>();
-  k_aa_k1.template modify<LMPHostType>();
-  k_aa_k2.template modify<LMPHostType>();
-  k_aa_k3.template modify<LMPHostType>();
-  k_aa_theta0_1.template modify<LMPHostType>();
-  k_aa_theta0_2.template modify<LMPHostType>();
-  k_aa_theta0_3 .template modify<LMPHostType>();
-  k_setflag.template modify<LMPHostType>();
-  k_setflag_i.template modify<LMPHostType>();
-  k_setflag_aa.template modify<LMPHostType>();
+  k_k0.modify_host();
+  k_chi0.modify_host();
+  k_aa_k1.modify_host();
+  k_aa_k2.modify_host();
+  k_aa_k3.modify_host();
+  k_aa_theta0_1.modify_host();
+  k_aa_theta0_2.modify_host();
+  k_aa_theta0_3 .modify_host();
+  k_setflag.modify_host();
+  k_setflag_i.modify_host();
+  k_setflag_aa.modify_host();
 }
 
 /* ----------------------------------------------------------------------
@@ -979,17 +980,17 @@ void ImproperClass2Kokkos<DeviceType>::read_restart(FILE *fp)
     k_setflag_aa.h_view[i] = setflag_aa[i];
   }
 
-  k_k0.template modify<LMPHostType>();
-  k_chi0.template modify<LMPHostType>();
-  k_aa_k1.template modify<LMPHostType>();
-  k_aa_k2.template modify<LMPHostType>();
-  k_aa_k3.template modify<LMPHostType>();
-  k_aa_theta0_1.template modify<LMPHostType>();
-  k_aa_theta0_2.template modify<LMPHostType>();
-  k_aa_theta0_3 .template modify<LMPHostType>();
-  k_setflag.template modify<LMPHostType>();
-  k_setflag_i.template modify<LMPHostType>();
-  k_setflag_aa.template modify<LMPHostType>();
+  k_k0.modify_host();
+  k_chi0.modify_host();
+  k_aa_k1.modify_host();
+  k_aa_k2.modify_host();
+  k_aa_k3.modify_host();
+  k_aa_theta0_1.modify_host();
+  k_aa_theta0_2.modify_host();
+  k_aa_theta0_3 .modify_host();
+  k_setflag.modify_host();
+  k_setflag_i.modify_host();
+  k_setflag_aa.modify_host();
 }
 
 /* ----------------------------------------------------------------------
diff --git a/src/KOKKOS/improper_class2_kokkos.h b/src/KOKKOS/improper_class2_kokkos.h
index da939b69b0..7a55c8a5f8 100644
--- a/src/KOKKOS/improper_class2_kokkos.h
+++ b/src/KOKKOS/improper_class2_kokkos.h
@@ -71,6 +71,9 @@ class ImproperClass2Kokkos : public ImproperClass2 {
                           const F_FLOAT &vb2x, const F_FLOAT &vb2y, const F_FLOAT &vb2z,
                           const F_FLOAT &vb3x, const F_FLOAT &vb3y, const F_FLOAT &vb3z) const;
 
+  DAT::tdual_efloat_1d k_eatom;
+  DAT::tdual_virial_array k_vatom;
+
  protected:
 
   class NeighborKokkos *neighborKK;
@@ -78,9 +81,6 @@ class ImproperClass2Kokkos : public ImproperClass2 {
   typename AT::t_x_array_randomread x;
   typename Kokkos::View<double*[3],typename AT::t_f_array::array_layout,typename KKDevice<DeviceType>::value,Kokkos::MemoryTraits<Kokkos::Atomic> > f;
   typename AT::t_int_2d improperlist;
-
-  DAT::tdual_efloat_1d k_eatom;
-  DAT::tdual_virial_array k_vatom;
   typename AT::t_efloat_1d d_eatom;
   typename AT::t_virial_array d_vatom;
 

From ad4573e4f629a5950eb184c6bef820bf1a8e280d Mon Sep 17 00:00:00 2001
From: "Megan J. McCarthy" <megmcca@sandia.gov>
Date: Tue, 2 Jul 2024 11:08:05 -0600
Subject: [PATCH 037/169] add fourth term

---
 src/KOKKOS/angle_hybrid_kokkos.cpp | 1 +
 1 file changed, 1 insertion(+)

diff --git a/src/KOKKOS/angle_hybrid_kokkos.cpp b/src/KOKKOS/angle_hybrid_kokkos.cpp
index a3ec21a5c5..8293e31b91 100644
--- a/src/KOKKOS/angle_hybrid_kokkos.cpp
+++ b/src/KOKKOS/angle_hybrid_kokkos.cpp
@@ -100,6 +100,7 @@ void AngleHybridKokkos::compute(int eflag, int vflag)
       d_anglelist(m,n,0) = d_anglelist_orig(i,0);
       d_anglelist(m,n,1) = d_anglelist_orig(i,1);
       d_anglelist(m,n,2) = d_anglelist_orig(i,2);
+      d_anglelist(m,n,3) = d_anglelist_orig(i,3);
     });
   }
 

From 0d54f99fc0d7516011a503846a54ae56c9ebcbed Mon Sep 17 00:00:00 2001
From: Michele Ceriotti <michele.ceriotti@gmail.com>
Date: Thu, 4 Jul 2024 17:34:18 +0200
Subject: [PATCH 038/169] Fixed a nasty bug when running the ipi interface with
 many MPI workers

Looks like the migrate() call should happen before trajectory folding
---
 src/MISC/fix_ipi.cpp | 8 +++-----
 1 file changed, 3 insertions(+), 5 deletions(-)

diff --git a/src/MISC/fix_ipi.cpp b/src/MISC/fix_ipi.cpp
index 87668b9192..e08727a4ed 100644
--- a/src/MISC/fix_ipi.cpp
+++ b/src/MISC/fix_ipi.cpp
@@ -373,6 +373,9 @@ void FixIPI::initial_integrate(int /*vflag*/)
   if (domain->triclinic) domain->x2lamda(atom->nlocal);
   domain->pbc();
   domain->reset_box();
+  // move atoms to new processors via irregular()
+  // only needed if migrate_check() says an atom moves to far
+  if (irregular->migrate_check()) irregular->migrate_atoms();
   if (domain->triclinic) domain->lamda2x(atom->nlocal);
 
   // ensures continuity of trajectories relative to the
@@ -394,11 +397,6 @@ void FixIPI::initial_integrate(int /*vflag*/)
       }
     }
   }
-  // move atoms to new processors via irregular()
-  // only needed if migrate_check() says an atom moves to far
-  if (domain->triclinic) domain->x2lamda(atom->nlocal);
-  if (irregular->migrate_check()) irregular->migrate_atoms();
-  if (domain->triclinic) domain->lamda2x(atom->nlocal);
 
   // check if kspace solver is used
   if (reset_flag && kspace_flag) {

From 810698dc07ca91b7df46f352b7b90d07b72c00d3 Mon Sep 17 00:00:00 2001
From: Michele Ceriotti <michele.ceriotti@gmail.com>
Date: Fri, 5 Jul 2024 09:07:30 +0200
Subject: [PATCH 039/169] Skip neighbor folding at first call

There may be issues due to the fact that the NL is initialized
with the LAMMPS data file, that does not have to be the same
as the starting config in i-PI
---
 src/MISC/fix_ipi.cpp | 9 ++++++++-
 src/MISC/fix_ipi.h   | 1 +
 2 files changed, 9 insertions(+), 1 deletion(-)

diff --git a/src/MISC/fix_ipi.cpp b/src/MISC/fix_ipi.cpp
index e08727a4ed..80666790e2 100644
--- a/src/MISC/fix_ipi.cpp
+++ b/src/MISC/fix_ipi.cpp
@@ -188,6 +188,7 @@ FixIPI::FixIPI(LAMMPS *lmp, int narg, char **arg) : Fix(lmp, narg, arg), irregul
   master = (comm->me == 0) ? 1 : 0;
   inet = 1;
   reset_flag = 0;
+  firsttime = 1;
 
   int iarg = 5;
   while (iarg < narg) {
@@ -253,6 +254,7 @@ void FixIPI::init()
     ipisock = 0;
   // TODO: should check for success in socket opening,
   // but the current open_socket routine dies brutally if unsuccessful
+
   // tell lammps we have assigned a socket
   socketflag = 1;
 
@@ -382,7 +384,11 @@ void FixIPI::initial_integrate(int /*vflag*/)
   // snapshot at neighbor list creation, minimizing the
   // number of neighbor list updates
   auto xhold = neighbor->get_xhold();
-  if (xhold != NULL) { // don't wrap if xhold is not used in the NL
+  if (xhold != NULL && !firsttime) {
+    // don't wrap if xhold is not used in the NL, or the
+    // first call (because the NL is initialized from the
+    // data file that might have nothing to do with the
+    // current structure
     for (int i = 0; i < nlocal; i++) {
       if (mask[i] & groupbit) {
         auto delx = x[i][0] - xhold[i][0];
@@ -397,6 +403,7 @@ void FixIPI::initial_integrate(int /*vflag*/)
       }
     }
   }
+  firsttime = 0;
 
   // check if kspace solver is used
   if (reset_flag && kspace_flag) {
diff --git a/src/MISC/fix_ipi.h b/src/MISC/fix_ipi.h
index de954c8578..31bd59b2fa 100644
--- a/src/MISC/fix_ipi.h
+++ b/src/MISC/fix_ipi.h
@@ -42,6 +42,7 @@ class FixIPI : public Fix {
   long bsize;
   int kspace_flag;
   int reset_flag;
+  int firsttime;
 
  private:
   class Irregular *irregular;

From 2fc664d5da934f05b13a8a2e4117980f74dac964 Mon Sep 17 00:00:00 2001
From: alphataubio <alphataubio@gmail.com>
Date: Fri, 5 Jul 2024 16:21:43 -0400
Subject: [PATCH 040/169] added kokkos views

---
 src/KOKKOS/angle_spica_kokkos.cpp | 107 +++++++++++++++++++++++++-----
 src/KOKKOS/angle_spica_kokkos.h   |  19 ++++--
 2 files changed, 101 insertions(+), 25 deletions(-)

diff --git a/src/KOKKOS/angle_spica_kokkos.cpp b/src/KOKKOS/angle_spica_kokkos.cpp
index b36923e8b1..b630d808e1 100644
--- a/src/KOKKOS/angle_spica_kokkos.cpp
+++ b/src/KOKKOS/angle_spica_kokkos.cpp
@@ -21,10 +21,13 @@
 #include "atom_kokkos.h"
 #include "atom_masks.h"
 #include "comm.h"
+#include "error.h"
 #include "force.h"
 #include "math_const.h"
 #include "memory_kokkos.h"
 #include "neighbor_kokkos.h"
+#include "respa.h"
+#include "update.h"
 
 #include "lj_spica_common.h"
 
@@ -197,45 +200,45 @@ void AngleSPICAKokkos<DeviceType>::operator()(TagAngleSPICACompute<NEWTON_BOND,E
     delz3 = x(i1,2) - x(i3,2);
     const F_FLOAT rsq3 = delx3*delx3 + dely3*dely3 + delz3*delz3;
 
-    const int type1 = atom->type[i1];
-    const int type3 = atom->type[i3];
+    const int type1 = d_type[i1];
+    const int type3 = d_type[i3];
 
     f13=0.0;
     e13=0.0;
 
-    if (rsq3 < rminsq[type1][type3]) {
-      const int ljt = lj_type[type1][type3];
+    if (rsq3 < d_rminsq(type1,type3)) {
+      const int ljt = d_lj_type(type1,type3);
       const double r2inv = 1.0/rsq3;
 
       if (ljt == LJ12_4) {
         const double r4inv=r2inv*r2inv;
 
-        f13 = r4inv*(lj1[type1][type3]*r4inv*r4inv - lj2[type1][type3]);
-        if (eflag) e13 = r4inv*(lj3[type1][type3]*r4inv*r4inv - lj4[type1][type3]);
+        f13 = r4inv*(d_lj1(type1,type3)*r4inv*r4inv - d_lj2(type1,type3));
+        if (eflag) e13 = r4inv*(d_lj3(type1,type3)*r4inv*r4inv - d_lj4(type1,type3));
 
       } else if (ljt == LJ9_6) {
         const double r3inv = r2inv*sqrt(r2inv);
         const double r6inv = r3inv*r3inv;
 
-        f13 = r6inv*(lj1[type1][type3]*r3inv - lj2[type1][type3]);
-        if (eflag) e13 = r6inv*(lj3[type1][type3]*r3inv - lj4[type1][type3]);
+        f13 = r6inv*(d_lj1(type1,type3)*r3inv - d_lj2(type1,type3));
+        if (eflag) e13 = r6inv*(d_lj3(type1,type3)*r3inv - d_lj4(type1,type3));
 
       } else if (ljt == LJ12_6) {
         const double r6inv = r2inv*r2inv*r2inv;
 
-        f13 = r6inv*(lj1[type1][type3]*r6inv - lj2[type1][type3]);
-        if (eflag) e13 = r6inv*(lj3[type1][type3]*r6inv - lj4[type1][type3]);
+        f13 = r6inv*(d_lj1(type1,type3)*r6inv - d_lj2(type1,type3));
+        if (eflag) e13 = r6inv*(d_lj3(type1,type3)*r6inv - d_lj4(type1,type3));
 
       } else if (ljt == LJ12_5) {
         const double r5inv = r2inv*r2inv*sqrt(r2inv);
         const double r7inv = r5inv*r2inv;
 
-        f13 = r5inv*(lj1[type1][type3]*r7inv - lj2[type1][type3]);
-        if (eflag) e13 = r5inv*(lj3[type1][type3]*r7inv - lj4[type1][type3]);
+        f13 = r5inv*(d_lj1(type1,type3)*r7inv - d_lj2(type1,type3));
+        if (eflag) e13 = r5inv*(d_lj3(type1,type3)*r7inv - d_lj4(type1,type3));
       }
 
       // make sure energy is 0.0 at the cutoff.
-      if (eflag) e13 -= emin[type1][type3];
+      if (eflag) e13 -= d_emin(type1,type3);
 
       f13 *= r2inv;
     }
@@ -305,16 +308,84 @@ void AngleSPICAKokkos<DeviceType>::allocate()
 {
   AngleSPICA::allocate();
 
-  int n = atom->nangletypes;
-  k_k = typename ArrayTypes<DeviceType>::tdual_ffloat_1d("AngleSPICA::k",n+1);
-  k_theta0 = typename ArrayTypes<DeviceType>::tdual_ffloat_1d("AngleSPICA::theta0",n+1);
-  k_repscale = typename ArrayTypes<DeviceType>::tdual_ffloat_1d("AngleSPICA::repscale",n+1);
-  k_setflag = typename ArrayTypes<DeviceType>::tdual_int_1d("AngleSPICA::setflag",n+1);
+  int nangletypes = atomKK->nangletypes;
+  k_k = typename ArrayTypes<DeviceType>::tdual_ffloat_1d("AngleSPICA::k",nangletypes+1);
+  k_theta0 = typename ArrayTypes<DeviceType>::tdual_ffloat_1d("AngleSPICA::theta0",nangletypes+1);
+  k_repscale = typename ArrayTypes<DeviceType>::tdual_ffloat_1d("AngleSPICA::repscale",nangletypes+1);
+  k_setflag = typename ArrayTypes<DeviceType>::tdual_int_1d("AngleSPICA::setflag",nangletypes+1);
 
   d_k = k_k.template view<DeviceType>();
   d_theta0 = k_theta0.template view<DeviceType>();
   d_repscale = k_repscale.template view<DeviceType>();
   d_setflag = k_setflag.template view<DeviceType>();
+
+  int ntypes = atomKK->ntypes;
+  k_lj_type = typename ArrayTypes<DeviceType>::tdual_int_2d("AngleSPICA::lj_type",ntypes+1,ntypes+1);
+  k_lj1 = typename ArrayTypes<DeviceType>::tdual_ffloat_2d("AngleSPICA::lj1",ntypes+1,ntypes+1);
+  k_lj2 = typename ArrayTypes<DeviceType>::tdual_ffloat_2d("AngleSPICA::lj2",ntypes+1,ntypes+1);
+  k_lj3 = typename ArrayTypes<DeviceType>::tdual_ffloat_2d("AngleSPICA::lj3",ntypes+1,ntypes+1);
+  k_lj4 = typename ArrayTypes<DeviceType>::tdual_ffloat_2d("AngleSPICA::lj4",ntypes+1,ntypes+1);
+  k_rminsq = typename ArrayTypes<DeviceType>::tdual_ffloat_2d("AngleSPICA::rminsq",ntypes+1,ntypes+1);
+  k_emin = typename ArrayTypes<DeviceType>::tdual_ffloat_2d("AngleSPICA::emin",ntypes+1,ntypes+1);
+
+  d_lj_type = k_lj_type.template view<DeviceType>();
+  d_lj1 = k_lj1.template view<DeviceType>();
+  d_lj2 = k_lj2.template view<DeviceType>();
+  d_lj3 = k_lj3.template view<DeviceType>();
+  d_lj4 = k_lj4.template view<DeviceType>();
+  d_rminsq = k_rminsq.template view<DeviceType>();
+  d_emin = k_emin.template view<DeviceType>();
+
+}
+
+/* ----------------------------------------------------------------------
+   init specific to this pair style
+------------------------------------------------------------------------- */
+
+template<class DeviceType>
+void AngleSPICAKokkos<DeviceType>::init_style()
+{
+  AngleSPICA::init_style();
+
+  // error if rRESPA with inner levels
+
+  if (update->whichflag == 1 && utils::strmatch(update->integrate_style,"^respa")) {
+    int respa = 0;
+    if (((Respa *) update->integrate)->level_inner >= 0) respa = 1;
+    if (((Respa *) update->integrate)->level_middle >= 0) respa = 2;
+    if (respa)
+      error->all(FLERR,"Cannot use Kokkos pair style with rRESPA inner/middle");
+  }
+
+  d_type = atomKK->k_type.view<DeviceType>();
+
+  int ntypes = atomKK->ntypes;
+  for (int i = 1; i <= ntypes; i++)
+    for (int j = 1; j <= ntypes; j++) {
+      k_lj_type.h_view(i,j) = lj_type[i][j];
+      k_lj1.h_view(i,j) = lj1[i][j];
+      k_lj2.h_view(i,j) = lj2[i][j];
+      k_lj3.h_view(i,j) = lj3[i][j];
+      k_lj4.h_view(i,j) = lj4[i][j];
+      k_rminsq.h_view(i,j) = rminsq[i][j];
+      k_emin.h_view(i,j) = emin[i][j];
+  }
+
+  k_lj_type.template modify<LMPHostType>();
+  k_lj1.template modify<LMPHostType>();
+  k_lj2.template modify<LMPHostType>();
+  k_lj3.template modify<LMPHostType>();
+  k_lj4.template modify<LMPHostType>();
+  k_rminsq.template modify<LMPHostType>();
+  k_emin.template modify<LMPHostType>();
+
+  k_lj_type.template sync<DeviceType>();
+  k_lj1.template sync<DeviceType>();
+  k_lj2.template sync<DeviceType>();
+  k_lj3.template sync<DeviceType>();
+  k_lj4.template sync<DeviceType>();
+  k_rminsq.template sync<DeviceType>();
+  k_emin.template sync<DeviceType>();
 }
 
 /* ----------------------------------------------------------------------
diff --git a/src/KOKKOS/angle_spica_kokkos.h b/src/KOKKOS/angle_spica_kokkos.h
index 2a35d62e83..75c1010f08 100644
--- a/src/KOKKOS/angle_spica_kokkos.h
+++ b/src/KOKKOS/angle_spica_kokkos.h
@@ -42,6 +42,7 @@ class AngleSPICAKokkos : public AngleSPICA {
   ~AngleSPICAKokkos() override;
   void compute(int, int) override;
   void coeff(int, char **) override;
+  void init_style() override;
   void read_restart(FILE *) override;
 
   template<int NEWTON_BOND, int EVFLAG>
@@ -80,16 +81,20 @@ class AngleSPICAKokkos : public AngleSPICA {
   int nlocal,newton_bond;
   int eflag,vflag;
 
-  typename ArrayTypes<DeviceType>::tdual_ffloat_1d k_k;
-  typename ArrayTypes<DeviceType>::tdual_ffloat_1d k_theta0;
-  typename ArrayTypes<DeviceType>::tdual_ffloat_1d k_repscale;
-  typename ArrayTypes<DeviceType>::tdual_int_1d k_setflag;
+  typename ArrayTypes<DeviceType>::tdual_ffloat_1d k_k, k_theta0, k_repscale;
+  typename ArrayTypes<DeviceType>::t_ffloat_1d d_k, d_theta0, d_repscale;
 
-  typename ArrayTypes<DeviceType>::t_ffloat_1d d_k;
-  typename ArrayTypes<DeviceType>::t_ffloat_1d d_theta0;
-  typename ArrayTypes<DeviceType>::t_ffloat_1d d_repscale;
+  typename ArrayTypes<DeviceType>::tdual_int_1d k_setflag;
   typename ArrayTypes<DeviceType>::t_int_1d d_setflag;
 
+  typename ArrayTypes<DeviceType>::t_int_1d d_type;
+
+  typename ArrayTypes<DeviceType>::tdual_int_2d k_lj_type;
+  typename ArrayTypes<DeviceType>::t_int_2d d_lj_type;
+
+  typename ArrayTypes<DeviceType>::tdual_ffloat_2d k_lj1, k_lj2, k_lj3, k_lj4, k_rminsq, k_emin;
+  typename ArrayTypes<DeviceType>::t_ffloat_2d d_lj1, d_lj2, d_lj3, d_lj4, d_rminsq, d_emin;
+
   void allocate() override;
 };
 

From fecf38e11677d8e1f80625ba88b6646abbdf7d97 Mon Sep 17 00:00:00 2001
From: alphataubio <alphataubio@gmail.com>
Date: Sat, 6 Jul 2024 00:20:45 -0400
Subject: [PATCH 041/169] move d_type = atomKK->k_type.view<DeviceType>() to
 compute()

---
 src/KOKKOS/angle_spica_kokkos.cpp | 3 +--
 1 file changed, 1 insertion(+), 2 deletions(-)

diff --git a/src/KOKKOS/angle_spica_kokkos.cpp b/src/KOKKOS/angle_spica_kokkos.cpp
index b630d808e1..c1b76ae14d 100644
--- a/src/KOKKOS/angle_spica_kokkos.cpp
+++ b/src/KOKKOS/angle_spica_kokkos.cpp
@@ -95,6 +95,7 @@ void AngleSPICAKokkos<DeviceType>::compute(int eflag_in, int vflag_in)
   neighborKK->k_anglelist.template sync<DeviceType>();
   anglelist = neighborKK->k_anglelist.template view<DeviceType>();
   int nanglelist = neighborKK->nanglelist;
+  d_type = atomKK->k_type.view<DeviceType>();
   nlocal = atom->nlocal;
   newton_bond = force->newton_bond;
 
@@ -357,8 +358,6 @@ void AngleSPICAKokkos<DeviceType>::init_style()
       error->all(FLERR,"Cannot use Kokkos pair style with rRESPA inner/middle");
   }
 
-  d_type = atomKK->k_type.view<DeviceType>();
-
   int ntypes = atomKK->ntypes;
   for (int i = 1; i <= ntypes; i++)
     for (int j = 1; j <= ntypes; j++) {

From c3f76dcc8103baba23b414b192648e5563364514 Mon Sep 17 00:00:00 2001
From: alphataubio <alphataubio@gmail.com>
Date: Sat, 6 Jul 2024 01:12:23 -0400
Subject: [PATCH 042/169] cleanup

---
 src/KOKKOS/angle_spica_kokkos.cpp | 22 +++++-----------------
 src/KOKKOS/angle_spica_kokkos.h   |  9 +++------
 2 files changed, 8 insertions(+), 23 deletions(-)

diff --git a/src/KOKKOS/angle_spica_kokkos.cpp b/src/KOKKOS/angle_spica_kokkos.cpp
index c1b76ae14d..e423d1d0b5 100644
--- a/src/KOKKOS/angle_spica_kokkos.cpp
+++ b/src/KOKKOS/angle_spica_kokkos.cpp
@@ -47,7 +47,7 @@ AngleSPICAKokkos<DeviceType>::AngleSPICAKokkos(LAMMPS *lmp) : AngleSPICA(lmp)
   atomKK = (AtomKokkos *) atom;
   neighborKK = (NeighborKokkos *) neighbor;
   execution_space = ExecutionSpaceFromDevice<DeviceType>::space;
-  datamask_read = X_MASK | F_MASK | ENERGY_MASK | VIRIAL_MASK;
+  datamask_read = X_MASK | F_MASK | TYPE_MASK | ENERGY_MASK | VIRIAL_MASK;
   datamask_modify = F_MASK | ENERGY_MASK | VIRIAL_MASK;
 
   centroidstressflag = CENTROID_NOTAVAIL;
@@ -95,7 +95,7 @@ void AngleSPICAKokkos<DeviceType>::compute(int eflag_in, int vflag_in)
   neighborKK->k_anglelist.template sync<DeviceType>();
   anglelist = neighborKK->k_anglelist.template view<DeviceType>();
   int nanglelist = neighborKK->nanglelist;
-  d_type = atomKK->k_type.view<DeviceType>();
+  d_type = atomKK->k_type.template view<DeviceType>();
   nlocal = atom->nlocal;
   newton_bond = force->newton_bond;
 
@@ -309,18 +309,14 @@ void AngleSPICAKokkos<DeviceType>::allocate()
 {
   AngleSPICA::allocate();
 
-  int nangletypes = atomKK->nangletypes;
+  int nangletypes = atom->nangletypes;
   k_k = typename ArrayTypes<DeviceType>::tdual_ffloat_1d("AngleSPICA::k",nangletypes+1);
   k_theta0 = typename ArrayTypes<DeviceType>::tdual_ffloat_1d("AngleSPICA::theta0",nangletypes+1);
-  k_repscale = typename ArrayTypes<DeviceType>::tdual_ffloat_1d("AngleSPICA::repscale",nangletypes+1);
-  k_setflag = typename ArrayTypes<DeviceType>::tdual_int_1d("AngleSPICA::setflag",nangletypes+1);
 
   d_k = k_k.template view<DeviceType>();
   d_theta0 = k_theta0.template view<DeviceType>();
-  d_repscale = k_repscale.template view<DeviceType>();
-  d_setflag = k_setflag.template view<DeviceType>();
 
-  int ntypes = atomKK->ntypes;
+  int ntypes = atom->ntypes;
   k_lj_type = typename ArrayTypes<DeviceType>::tdual_int_2d("AngleSPICA::lj_type",ntypes+1,ntypes+1);
   k_lj1 = typename ArrayTypes<DeviceType>::tdual_ffloat_2d("AngleSPICA::lj1",ntypes+1,ntypes+1);
   k_lj2 = typename ArrayTypes<DeviceType>::tdual_ffloat_2d("AngleSPICA::lj2",ntypes+1,ntypes+1);
@@ -358,7 +354,7 @@ void AngleSPICAKokkos<DeviceType>::init_style()
       error->all(FLERR,"Cannot use Kokkos pair style with rRESPA inner/middle");
   }
 
-  int ntypes = atomKK->ntypes;
+  int ntypes = atom->ntypes;
   for (int i = 1; i <= ntypes; i++)
     for (int j = 1; j <= ntypes; j++) {
       k_lj_type.h_view(i,j) = lj_type[i][j];
@@ -400,14 +396,10 @@ void AngleSPICAKokkos<DeviceType>::coeff(int narg, char **arg)
   for (int i = 1; i <= n; i++) {
     k_k.h_view[i] = k[i];
     k_theta0.h_view[i] = theta0[i];
-    k_repscale.h_view[i] = repscale[i];
-    k_setflag.h_view[i] = setflag[i];
   }
 
   k_k.template modify<LMPHostType>();
   k_theta0.template modify<LMPHostType>();
-  k_repscale.template modify<LMPHostType>();
-  k_setflag.template modify<LMPHostType>();
 }
 
 /* ----------------------------------------------------------------------
@@ -423,14 +415,10 @@ void AngleSPICAKokkos<DeviceType>::read_restart(FILE *fp)
   for (int i = 1; i <= n; i++) {
     k_k.h_view[i] = k[i];
     k_theta0.h_view[i] = theta0[i];
-    k_repscale.h_view[i] = repscale[i];
-    k_setflag.h_view[i] = setflag[i];
   }
 
   k_k.template modify<LMPHostType>();
   k_theta0.template modify<LMPHostType>();
-  k_repscale.template modify<LMPHostType>();
-  k_setflag.template modify<LMPHostType>();
 }
 
 /* ----------------------------------------------------------------------
diff --git a/src/KOKKOS/angle_spica_kokkos.h b/src/KOKKOS/angle_spica_kokkos.h
index 75c1010f08..4670bdabf0 100644
--- a/src/KOKKOS/angle_spica_kokkos.h
+++ b/src/KOKKOS/angle_spica_kokkos.h
@@ -81,13 +81,10 @@ class AngleSPICAKokkos : public AngleSPICA {
   int nlocal,newton_bond;
   int eflag,vflag;
 
-  typename ArrayTypes<DeviceType>::tdual_ffloat_1d k_k, k_theta0, k_repscale;
-  typename ArrayTypes<DeviceType>::t_ffloat_1d d_k, d_theta0, d_repscale;
-
-  typename ArrayTypes<DeviceType>::tdual_int_1d k_setflag;
-  typename ArrayTypes<DeviceType>::t_int_1d d_setflag;
-
   typename ArrayTypes<DeviceType>::t_int_1d d_type;
+  
+  typename ArrayTypes<DeviceType>::tdual_ffloat_1d k_k, k_theta0;
+  typename ArrayTypes<DeviceType>::t_ffloat_1d d_k, d_theta0;
 
   typename ArrayTypes<DeviceType>::tdual_int_2d k_lj_type;
   typename ArrayTypes<DeviceType>::t_int_2d d_lj_type;

From 62ac8d0ab38da52e95105f7c55bb6c89022f177e Mon Sep 17 00:00:00 2001
From: alphataubio <alphataubio@gmail.com>
Date: Sun, 7 Jul 2024 02:59:43 -0400
Subject: [PATCH 043/169] fixes

---
 .../cgspica/sds-monolayer/in.sds-regular      |  2 +-
 src/KOKKOS/angle_spica_kokkos.cpp             | 37 ++++++++++++++-----
 src/KOKKOS/angle_spica_kokkos.h               |  9 +++--
 3 files changed, 34 insertions(+), 14 deletions(-)

diff --git a/examples/PACKAGES/cgspica/sds-monolayer/in.sds-regular b/examples/PACKAGES/cgspica/sds-monolayer/in.sds-regular
index 2f80847fe0..fef6b80eca 100644
--- a/examples/PACKAGES/cgspica/sds-monolayer/in.sds-regular
+++ b/examples/PACKAGES/cgspica/sds-monolayer/in.sds-regular
@@ -5,7 +5,7 @@ dimension       3
 atom_style      full
 processors  * * 1
 
-pair_style lj/spica/coul/long 15.0
+pair_style      lj/spica/coul/long 15.0
 bond_style      harmonic
 angle_style     spica 
 special_bonds   lj/coul 0.0 0.0 1.0
diff --git a/src/KOKKOS/angle_spica_kokkos.cpp b/src/KOKKOS/angle_spica_kokkos.cpp
index e423d1d0b5..782517e58a 100644
--- a/src/KOKKOS/angle_spica_kokkos.cpp
+++ b/src/KOKKOS/angle_spica_kokkos.cpp
@@ -87,14 +87,27 @@ void AngleSPICAKokkos<DeviceType>::compute(int eflag_in, int vflag_in)
     d_vatom = k_vatom.template view<DeviceType>();
   }
 
+  atomKK->sync(execution_space,datamask_read);
   k_k.template sync<DeviceType>();
   k_theta0.template sync<DeviceType>();
+  k_repscale.template sync<DeviceType>();
+  k_lj_type.template sync<DeviceType>();
+  k_lj1.template sync<DeviceType>();
+  k_lj2.template sync<DeviceType>();
+  k_lj3.template sync<DeviceType>();
+  k_lj4.template sync<DeviceType>();
+  k_rminsq.template sync<DeviceType>();
+  k_emin.template sync<DeviceType>();
+
+  if (eflag || vflag) atomKK->modified(execution_space,datamask_modify);
+  else atomKK->modified(execution_space,F_MASK);
 
   x = atomKK->k_x.template view<DeviceType>();
   f = atomKK->k_f.template view<DeviceType>();
   neighborKK->k_anglelist.template sync<DeviceType>();
   anglelist = neighborKK->k_anglelist.template view<DeviceType>();
   int nanglelist = neighborKK->nanglelist;
+  atomKK->k_type.template sync<DeviceType>();
   d_type = atomKK->k_type.template view<DeviceType>();
   nlocal = atom->nlocal;
   newton_bond = force->newton_bond;
@@ -312,9 +325,13 @@ void AngleSPICAKokkos<DeviceType>::allocate()
   int nangletypes = atom->nangletypes;
   k_k = typename ArrayTypes<DeviceType>::tdual_ffloat_1d("AngleSPICA::k",nangletypes+1);
   k_theta0 = typename ArrayTypes<DeviceType>::tdual_ffloat_1d("AngleSPICA::theta0",nangletypes+1);
+  k_repscale = typename ArrayTypes<DeviceType>::tdual_ffloat_1d("AngleSPICA::repscale",nangletypes+1);
+  k_setflag = typename ArrayTypes<DeviceType>::tdual_int_1d("AngleSPICA::setflag",nangletypes+1);
 
   d_k = k_k.template view<DeviceType>();
   d_theta0 = k_theta0.template view<DeviceType>();
+  d_repscale = k_repscale.template view<DeviceType>();
+  d_setflag = k_setflag.template view<DeviceType>();
 
   int ntypes = atom->ntypes;
   k_lj_type = typename ArrayTypes<DeviceType>::tdual_int_2d("AngleSPICA::lj_type",ntypes+1,ntypes+1);
@@ -332,7 +349,6 @@ void AngleSPICAKokkos<DeviceType>::allocate()
   d_lj4 = k_lj4.template view<DeviceType>();
   d_rminsq = k_rminsq.template view<DeviceType>();
   d_emin = k_emin.template view<DeviceType>();
-
 }
 
 /* ----------------------------------------------------------------------
@@ -373,14 +389,6 @@ void AngleSPICAKokkos<DeviceType>::init_style()
   k_lj4.template modify<LMPHostType>();
   k_rminsq.template modify<LMPHostType>();
   k_emin.template modify<LMPHostType>();
-
-  k_lj_type.template sync<DeviceType>();
-  k_lj1.template sync<DeviceType>();
-  k_lj2.template sync<DeviceType>();
-  k_lj3.template sync<DeviceType>();
-  k_lj4.template sync<DeviceType>();
-  k_rminsq.template sync<DeviceType>();
-  k_emin.template sync<DeviceType>();
 }
 
 /* ----------------------------------------------------------------------
@@ -396,10 +404,17 @@ void AngleSPICAKokkos<DeviceType>::coeff(int narg, char **arg)
   for (int i = 1; i <= n; i++) {
     k_k.h_view[i] = k[i];
     k_theta0.h_view[i] = theta0[i];
+    k_repscale.h_view[i] = repscale[i];
+    k_setflag.h_view[i] = setflag[i];
   }
 
   k_k.template modify<LMPHostType>();
   k_theta0.template modify<LMPHostType>();
+  k_repscale.template modify<LMPHostType>();
+  k_setflag.template modify<LMPHostType>();
+
+  Kokkos::printf("*** AngleSPICAKokkos<DeviceType>::coeff\n");
+
 }
 
 /* ----------------------------------------------------------------------
@@ -415,10 +430,14 @@ void AngleSPICAKokkos<DeviceType>::read_restart(FILE *fp)
   for (int i = 1; i <= n; i++) {
     k_k.h_view[i] = k[i];
     k_theta0.h_view[i] = theta0[i];
+    k_repscale.h_view[i] = repscale[i];
+    k_setflag.h_view[i] = setflag[i];
   }
 
   k_k.template modify<LMPHostType>();
   k_theta0.template modify<LMPHostType>();
+  k_repscale.template modify<LMPHostType>();
+  k_setflag.template modify<LMPHostType>();
 }
 
 /* ----------------------------------------------------------------------
diff --git a/src/KOKKOS/angle_spica_kokkos.h b/src/KOKKOS/angle_spica_kokkos.h
index 4670bdabf0..4865c684a2 100644
--- a/src/KOKKOS/angle_spica_kokkos.h
+++ b/src/KOKKOS/angle_spica_kokkos.h
@@ -81,10 +81,11 @@ class AngleSPICAKokkos : public AngleSPICA {
   int nlocal,newton_bond;
   int eflag,vflag;
 
-  typename ArrayTypes<DeviceType>::t_int_1d d_type;
-  
-  typename ArrayTypes<DeviceType>::tdual_ffloat_1d k_k, k_theta0;
-  typename ArrayTypes<DeviceType>::t_ffloat_1d d_k, d_theta0;
+  typename ArrayTypes<DeviceType>::tdual_int_1d k_setflag;
+  typename ArrayTypes<DeviceType>::t_int_1d d_setflag, d_type;
+
+  typename ArrayTypes<DeviceType>::tdual_ffloat_1d k_k, k_theta0, k_repscale;
+  typename ArrayTypes<DeviceType>::t_ffloat_1d d_k, d_theta0, d_repscale;
 
   typename ArrayTypes<DeviceType>::tdual_int_2d k_lj_type;
   typename ArrayTypes<DeviceType>::t_int_2d d_lj_type;

From 68231e9ba4cd0a1c05c89307c55e7f7d6be51f9f Mon Sep 17 00:00:00 2001
From: alphataubio <alphataubio@gmail.com>
Date: Sun, 7 Jul 2024 05:49:03 -0400
Subject: [PATCH 044/169] minor formatting changes

---
 src/KOKKOS/angle_spica_kokkos.cpp             |  2 +-
 src/KOKKOS/pair_lj_spica_coul_long_kokkos.cpp | 10 +++++++---
 src/KOKKOS/pair_lj_spica_kokkos.cpp           |  3 ---
 3 files changed, 8 insertions(+), 7 deletions(-)

diff --git a/src/KOKKOS/angle_spica_kokkos.cpp b/src/KOKKOS/angle_spica_kokkos.cpp
index 782517e58a..227307c26f 100644
--- a/src/KOKKOS/angle_spica_kokkos.cpp
+++ b/src/KOKKOS/angle_spica_kokkos.cpp
@@ -371,7 +371,7 @@ void AngleSPICAKokkos<DeviceType>::init_style()
   }
 
   int ntypes = atom->ntypes;
-  for (int i = 1; i <= ntypes; i++)
+  for (int i = 1; i <= ntypes; i++) {
     for (int j = 1; j <= ntypes; j++) {
       k_lj_type.h_view(i,j) = lj_type[i][j];
       k_lj1.h_view(i,j) = lj1[i][j];
diff --git a/src/KOKKOS/pair_lj_spica_coul_long_kokkos.cpp b/src/KOKKOS/pair_lj_spica_coul_long_kokkos.cpp
index 1f7573836a..3a2271516e 100644
--- a/src/KOKKOS/pair_lj_spica_coul_long_kokkos.cpp
+++ b/src/KOKKOS/pair_lj_spica_coul_long_kokkos.cpp
@@ -12,6 +12,10 @@
    See the README file in the top-level LAMMPS directory.
 ------------------------------------------------------------------------- */
 
+/* ----------------------------------------------------------------------
+   Contributing author: Mitch Murphy (alphataubio@gmail.com)
+------------------------------------------------------------------------- */
+
 #include "pair_lj_spica_coul_long_kokkos.h"
 
 #include "atom_kokkos.h"
@@ -101,20 +105,21 @@ void PairLJSPICACoulLongKokkos<DeviceType>::compute(int eflag_in, int vflag_in)
   x = atomKK->k_x.view<DeviceType>();
   c_x = atomKK->k_x.view<DeviceType>();
   f = atomKK->k_f.view<DeviceType>();
-  q = atomKK->k_q.view<DeviceType>();
   type = atomKK->k_type.view<DeviceType>();
   nlocal = atom->nlocal;
   nall = atom->nlocal + atom->nghost;
+  newton_pair = force->newton_pair;
   special_lj[0] = force->special_lj[0];
   special_lj[1] = force->special_lj[1];
   special_lj[2] = force->special_lj[2];
   special_lj[3] = force->special_lj[3];
+
+  q = atomKK->k_q.view<DeviceType>();
   special_coul[0] = force->special_coul[0];
   special_coul[1] = force->special_coul[1];
   special_coul[2] = force->special_coul[2];
   special_coul[3] = force->special_coul[3];
   qqrd2e = force->qqrd2e;
-  newton_pair = force->newton_pair;
 
   // loop over neighbors of my atoms
 
@@ -303,7 +308,6 @@ void PairLJSPICACoulLongKokkos<DeviceType>::allocate()
   PairLJSPICACoulLong::allocate();
 
   int n = atom->ntypes;
-
   memory->destroy(cutsq);
   memoryKK->create_kokkos(k_cutsq,cutsq,n+1,n+1,"pair:cutsq");
   d_cutsq = k_cutsq.template view<DeviceType>();
diff --git a/src/KOKKOS/pair_lj_spica_kokkos.cpp b/src/KOKKOS/pair_lj_spica_kokkos.cpp
index 70376d1f63..872aed86ac 100644
--- a/src/KOKKOS/pair_lj_spica_kokkos.cpp
+++ b/src/KOKKOS/pair_lj_spica_kokkos.cpp
@@ -70,7 +70,6 @@ void PairLJSPICAKokkos<DeviceType>::compute(int eflag_in, int vflag_in)
   eflag = eflag_in;
   vflag = vflag_in;
 
-
   if (neighflag == FULL) no_virial_fdotr_compute = 1;
 
   ev_init(eflag,vflag,0);
@@ -273,8 +272,6 @@ double PairLJSPICAKokkos<DeviceType>::init_one(int i, int j)
   return cutone;
 }
 
-
-
 namespace LAMMPS_NS {
 template class PairLJSPICAKokkos<LMPDeviceType>;
 #ifdef LMP_KOKKOS_GPU

From 2459b7e9750ac39095ce6accc86150cb71708af0 Mon Sep 17 00:00:00 2001
From: alphataubio <alphataubio@gmail.com>
Date: Sun, 7 Jul 2024 05:58:27 -0400
Subject: [PATCH 045/169] oops

---
 src/KOKKOS/angle_spica_kokkos.cpp | 1 +
 1 file changed, 1 insertion(+)

diff --git a/src/KOKKOS/angle_spica_kokkos.cpp b/src/KOKKOS/angle_spica_kokkos.cpp
index 227307c26f..0e89c13967 100644
--- a/src/KOKKOS/angle_spica_kokkos.cpp
+++ b/src/KOKKOS/angle_spica_kokkos.cpp
@@ -380,6 +380,7 @@ void AngleSPICAKokkos<DeviceType>::init_style()
       k_lj4.h_view(i,j) = lj4[i][j];
       k_rminsq.h_view(i,j) = rminsq[i][j];
       k_emin.h_view(i,j) = emin[i][j];
+    }
   }
 
   k_lj_type.template modify<LMPHostType>();

From bac8885739a0cd9431c3417704973d96e0208874 Mon Sep 17 00:00:00 2001
From: alphataubio <alphataubio@gmail.com>
Date: Sun, 7 Jul 2024 06:19:42 -0400
Subject: [PATCH 046/169] minor changes

---
 src/KOKKOS/pair_lj_spica_coul_long_kokkos.cpp |  1 -
 src/KOKKOS/pair_lj_spica_kokkos.cpp           | 11 +++++++++++
 2 files changed, 11 insertions(+), 1 deletion(-)

diff --git a/src/KOKKOS/pair_lj_spica_coul_long_kokkos.cpp b/src/KOKKOS/pair_lj_spica_coul_long_kokkos.cpp
index 3a2271516e..039f4eba0c 100644
--- a/src/KOKKOS/pair_lj_spica_coul_long_kokkos.cpp
+++ b/src/KOKKOS/pair_lj_spica_coul_long_kokkos.cpp
@@ -26,7 +26,6 @@
 #include "force.h"
 #include "kokkos.h"
 #include "memory_kokkos.h"
-#include "neigh_list.h"
 #include "neigh_request.h"
 #include "neighbor.h"
 #include "respa.h"
diff --git a/src/KOKKOS/pair_lj_spica_kokkos.cpp b/src/KOKKOS/pair_lj_spica_kokkos.cpp
index 872aed86ac..aa81911e9b 100644
--- a/src/KOKKOS/pair_lj_spica_kokkos.cpp
+++ b/src/KOKKOS/pair_lj_spica_kokkos.cpp
@@ -107,6 +107,8 @@ void PairLJSPICAKokkos<DeviceType>::compute(int eflag_in, int vflag_in)
 
   // loop over neighbors of my atoms
 
+  copymode = 1;
+
   EV_FLOAT ev = pair_compute<PairLJSPICAKokkos<DeviceType>,void >(this,(NeighListKokkos<DeviceType>*)list);
 
   if (eflag) eng_vdwl += ev.evdwl;
@@ -131,8 +133,13 @@ void PairLJSPICAKokkos<DeviceType>::compute(int eflag_in, int vflag_in)
 
   if (vflag_fdotr) pair_virial_fdotr_compute(this);
 
+  copymode = 0;
 }
 
+/* ----------------------------------------------------------------------
+   compute pair force between atoms i and j
+   ---------------------------------------------------------------------- */
+
 template<class DeviceType>
 template<bool STACKPARAMS, class Specialisation>
 KOKKOS_INLINE_FUNCTION
@@ -153,6 +160,10 @@ compute_fpair(const F_FLOAT& rsq, const int& i, const int&j, const int& itype, c
   return a* ( lj_1*r6inv*b - lj_2 * r2inv);
 }
 
+/* ----------------------------------------------------------------------
+   compute pair potential energy between atoms i and j
+   ---------------------------------------------------------------------- */
+
 template<class DeviceType>
 template<bool STACKPARAMS, class Specialisation>
 KOKKOS_INLINE_FUNCTION

From 2cb3cb3323e4b99a9f202c3bce5984bed2208755 Mon Sep 17 00:00:00 2001
From: alphataubio <alphataubio@gmail.com>
Date: Sun, 7 Jul 2024 11:04:11 -0400
Subject: [PATCH 047/169] merging charmmfsw properly into spica (1st try)

---
 src/KOKKOS/pair_lj_spica_coul_long_kokkos.cpp | 17 ++++++++++-------
 src/KOKKOS/pair_lj_spica_coul_long_kokkos.h   | 14 ++++++++------
 2 files changed, 18 insertions(+), 13 deletions(-)

diff --git a/src/KOKKOS/pair_lj_spica_coul_long_kokkos.cpp b/src/KOKKOS/pair_lj_spica_coul_long_kokkos.cpp
index 039f4eba0c..d833914e4e 100644
--- a/src/KOKKOS/pair_lj_spica_coul_long_kokkos.cpp
+++ b/src/KOKKOS/pair_lj_spica_coul_long_kokkos.cpp
@@ -65,8 +65,8 @@ PairLJSPICACoulLongKokkos<DeviceType>::~PairLJSPICACoulLongKokkos()
     memoryKK->destroy_kokkos(k_eatom,eatom);
     memoryKK->destroy_kokkos(k_vatom,vatom);
     memoryKK->destroy_kokkos(k_cutsq,cutsq);
-    memoryKK->destroy_kokkos(k_cut_lj,cut_lj);
-    memoryKK->destroy_kokkos(k_cut_ljsq,cut_ljsq);
+    //memoryKK->destroy_kokkos(k_cut_lj,cut_lj);
+    //memoryKK->destroy_kokkos(k_cut_ljsq,cut_ljsq);
   }
 }
 
@@ -311,9 +311,9 @@ void PairLJSPICACoulLongKokkos<DeviceType>::allocate()
   memoryKK->create_kokkos(k_cutsq,cutsq,n+1,n+1,"pair:cutsq");
   d_cutsq = k_cutsq.template view<DeviceType>();
 
-  d_cut_lj = typename AT::t_ffloat_2d("pair:cut_lj",n+1,n+1);
-  d_cut_ljsq = typename AT::t_ffloat_2d("pair:cut_ljsq",n+1,n+1);
-  d_cut_coulsq = typename AT::t_ffloat_2d("pair:cut_coulsq",n+1,n+1);
+  //d_cut_lj = typename AT::t_ffloat_2d("pair:cut_lj",n+1,n+1);
+  //d_cut_ljsq = typename AT::t_ffloat_2d("pair:cut_ljsq",n+1,n+1);
+  //d_cut_coulsq = typename AT::t_ffloat_2d("pair:cut_coulsq",n+1,n+1);
 
   k_params = Kokkos::DualView<params_lj_coul**,Kokkos::LayoutRight,DeviceType>("PairLJSPICACoulLong::params",n+1,n+1);
   params = k_params.template view<DeviceType>();
@@ -447,6 +447,9 @@ void PairLJSPICACoulLongKokkos<DeviceType>::init_style()
 {
   PairLJSPICACoulLong::init_style();
 
+  //Kokkos::deep_copy(d_cut_ljsq,cut_ljsq);
+  Kokkos::deep_copy(d_cut_coulsq,cut_coulsq);
+
   // error if rRESPA with inner levels
 
   if (update->whichflag == 1 && utils::strmatch(update->integrate_style,"^respa")) {
@@ -481,8 +484,8 @@ double PairLJSPICACoulLongKokkos<DeviceType>::init_one(int i, int j)
   k_params.h_view(i,j).lj3 = lj3[i][j];
   k_params.h_view(i,j).lj4 = lj4[i][j];
   k_params.h_view(i,j).offset = offset[i][j];
-  k_params.h_view(i,j).cutsq = cutone*cutone;
-  k_params.h_view(i,j).cut_lj = cut_lj[i][j];
+  //k_params.h_view(i,j).cutsq = cutone*cutone;
+  //k_params.h_view(i,j).cut_lj = cut_lj[i][j];
   k_params.h_view(i,j).cut_ljsq = cut_ljsq[i][j];
   k_params.h_view(i,j).cut_coulsq = cut_coulsq;
   k_params.h_view(i,j).lj_type = lj_type[i][j];
diff --git a/src/KOKKOS/pair_lj_spica_coul_long_kokkos.h b/src/KOKKOS/pair_lj_spica_coul_long_kokkos.h
index 73ebf82b23..02c5d58599 100644
--- a/src/KOKKOS/pair_lj_spica_coul_long_kokkos.h
+++ b/src/KOKKOS/pair_lj_spica_coul_long_kokkos.h
@@ -49,12 +49,12 @@ class PairLJSPICACoulLongKokkos : public PairLJSPICACoulLong {
   void init_style() override;
   double init_one(int, int) override;
 
-  struct params_lj_coul{
+  struct params_lj_coul {
     KOKKOS_INLINE_FUNCTION
-    params_lj_coul() {cutsq=0;cut_coulsq=0;cut_lj=0;cut_ljsq=0;lj1=0;lj2=0;lj3=0;lj4=0;offset=0;lj_type=0;};
+    params_lj_coul() {cut_ljsq=0;cut_coulsq=0;lj1=0;lj2=0;lj3=0;lj4=0;offset=0;lj_type=0;};
     KOKKOS_INLINE_FUNCTION
-    params_lj_coul(int /*i*/) {cutsq=0;cut_coulsq=0;cut_lj=0;cut_ljsq=0;lj1=0;lj2=0;lj3=0;lj4=0;offset=0;lj_type=0;};
-    F_FLOAT cutsq,cut_coulsq,cut_lj,cut_ljsq,lj1,lj2,lj3,lj4,offset;
+    params_lj_coul(int /*i*/) {cut_ljsq=0;cut_coulsq=0;lj1=0;lj2=0;lj3=0;lj4=0;offset=0;lj_type=0;};
+    F_FLOAT cut_ljsq,cut_coulsq,lj1,lj2,lj3,lj4,offset;
     int lj_type;
   };
 
@@ -102,8 +102,10 @@ class PairLJSPICACoulLongKokkos : public PairLJSPICACoulLong {
 
   int newton_pair;
 
-  typename AT::tdual_ffloat_2d k_cutsq, k_cut_lj, k_cut_ljsq;
-  typename AT::t_ffloat_2d d_cutsq, d_cut_lj, d_cut_ljsq, d_cut_coulsq;
+  typename AT::tdual_ffloat_2d k_cutsq;
+  typename AT::t_ffloat_2d d_cutsq;
+  typename AT::t_ffloat_2d d_cut_ljsq;
+  typename AT::t_ffloat_2d d_cut_coulsq;
 
   typename AT::t_ffloat_1d_randomread
     d_rtable, d_drtable, d_ftable, d_dftable,

From 9c37e0f0dfd3f6a4db78f11e3dfe1e558618b563 Mon Sep 17 00:00:00 2001
From: alphataubio <alphataubio@gmail.com>
Date: Sun, 7 Jul 2024 15:32:12 -0400
Subject: [PATCH 048/169] add charmmfsw example for kokkos gpu testing

---
 examples/charmmfsw/charmmff.cmap     | 340 +++++++++++++++++++++++++++
 examples/charmmfsw/data.charmmfsw.gz | Bin 0 -> 764185 bytes
 examples/charmmfsw/in.charmmfsw      |  47 ++++
 3 files changed, 387 insertions(+)
 create mode 100644 examples/charmmfsw/charmmff.cmap
 create mode 100644 examples/charmmfsw/data.charmmfsw.gz
 create mode 100644 examples/charmmfsw/in.charmmfsw

diff --git a/examples/charmmfsw/charmmff.cmap b/examples/charmmfsw/charmmff.cmap
new file mode 100644
index 0000000000..6fea0c508f
--- /dev/null
+++ b/examples/charmmfsw/charmmff.cmap
@@ -0,0 +1,340 @@
+#CMAP for C NH1 CT1 C NH1 CT1 C NH1; id=1
+#phi = -180.000000
+     0.130000     0.770000     0.970000     1.250000     2.120000
+     2.720000     2.090000     1.790000     0.780000    -0.690000
+     1.000000    -2.200000    -4.830000    -4.820000    -4.910000
+    -3.590000    -2.770000    -2.780000    -2.450000    -2.350000
+    -2.340000    -1.520000    -0.950000    -0.040000
+
+#phi = -165.000000
+    -0.130000     1.380000     1.580000     1.870000     2.400000
+     2.490000     2.440000     1.930000     1.090000     0.640000
+     0.260000    -2.800000    -4.010000    -4.140000    -3.420000
+    -2.600000    -2.300000    -1.500000    -1.100000    -0.860000
+    -0.640000    -0.210000    -1.080000    -1.120000
+
+#phi = -150.000000
+     0.080000     1.420000     1.620000     2.050000     2.650000
+     2.720000     2.320000     1.990000     1.560000     2.460000
+    -0.230000    -1.820000    -2.580000    -3.010000    -2.550000
+    -1.890000    -1.350000    -0.730000     0.070000    -0.230000
+    -0.770000    -1.280000    -1.290000    -0.820000
+
+#phi = -135.000000
+     0.930000     1.520000     2.240000     2.550000     3.110000
+     2.920000     2.460000     2.190000     2.060000     1.850000
+     0.120000    -1.180000    -2.000000    -2.280000    -1.960000
+    -1.340000    -0.930000     0.020000     0.310000    -0.520000
+    -1.150000    -0.980000    -0.570000    -0.440000
+
+#phi = -120.000000
+     1.360000     1.960000     2.700000     3.040000     3.700000
+     3.560000     2.640000     2.770000     2.720000     1.630000
+     0.710000    -0.790000    -2.120000    -2.630000    -1.800000
+    -0.430000    -0.060000     0.440000     0.910000    -0.550000
+    -0.970000    -0.860000    -0.250000     0.450000
+
+#phi = -105.000000
+     2.050000     2.540000     2.820000     3.090000     3.370000
+     3.550000     3.070000     2.900000     2.960000     2.120000
+     0.910000    -0.820000    -2.090000    -2.240000    -1.460000
+     0.210000     0.080000     0.770000     1.040000    -0.120000
+    -0.320000    -0.160000     0.310000     0.730000
+
+#phi = -90.000000
+     1.450000     2.750000     2.740000     3.160000     3.450000
+     3.340000     3.180000     3.900000     3.340000     2.440000
+     0.910000    -0.610000    -1.510000    -1.620000    -0.960000
+    -0.020000     0.420000     0.910000     0.460000     0.150000
+    -0.070000     0.020000     0.280000     0.750000
+
+#phi = -75.000000
+     1.380000     3.350000     2.350000     3.060000     3.810000
+     3.700000     3.580000     4.210000     3.540000     1.690000
+     0.100000    -0.680000    -0.120000    -0.430000    -0.600000
+     0.230000     0.420000     0.300000     0.550000     0.190000
+    -0.250000    -0.190000    -0.250000     0.470000
+
+#phi = -60.000000
+     0.240000     1.230000     1.720000     3.170000     4.210000
+     4.390000     4.280000     3.670000     2.270000    -0.480000
+    -0.410000    -0.040000    -0.360000    -0.820000    -0.170000
+     0.140000     0.270000     0.320000     0.310000    -0.670000
+    -0.950000    -1.530000    -1.480000    -0.200000
+
+#phi = -45.000000
+    -1.180000     0.080000     2.350000     4.210000     5.380000
+     5.390000     4.380000     2.460000     1.120000     0.110000
+     0.010000    -0.150000    -0.800000    -0.580000     0.080000
+     0.270000    -0.050000     0.380000     0.250000    -0.890000
+    -1.580000    -1.950000    -1.980000    -2.000000
+
+#phi = -30.000000
+    -1.170000     1.070000     4.180000     6.740000     6.070000
+     4.810000     2.780000     1.320000     0.770000    -0.010000
+     0.280000    -0.710000     1.310000     1.520000     1.920000
+     2.220000     0.190000     0.530000     0.330000    -1.600000
+    -2.850000    -3.550000    -3.280000    -2.660000
+
+#phi = -15.000000
+     0.290000     5.590000     3.730000     3.220000     3.270000
+     2.520000     1.590000     1.380000     0.860000     0.660000
+     1.620000     0.850000     0.510000     0.740000     1.020000
+     1.620000    -0.340000     0.180000    -0.610000    -2.560000
+    -3.790000    -3.810000    -3.160000    -1.750000
+
+#phi = 0.000000
+     2.830000     0.790000     0.320000     0.480000     0.630000
+     0.980000     1.240000     1.670000     1.650000     2.520000
+     1.610000     0.780000     0.120000     0.070000     0.120000
+    -1.570000    -1.210000    -1.930000    -2.600000    -3.790000
+    -3.930000    -3.620000    -2.680000    -0.920000
+
+#phi = 15.000000
+    -0.780000    -1.910000    -2.050000    -1.850000    -1.050000
+     0.180000     1.680000     2.220000     1.360000     2.450000
+     1.440000     0.680000    -0.240000    -0.540000    -0.790000
+    -2.180000    -3.210000    -4.350000    -3.940000    -3.910000
+    -3.460000    -2.770000     1.760000     0.310000
+
+#phi = 30.000000
+    -2.960000    -3.480000    -3.440000    -2.400000    -1.130000
+     0.340000     1.430000     1.390000     0.970000     2.460000
+     1.520000     0.550000    -0.410000    -1.480000    -3.580000
+    -4.130000    -4.560000    -4.440000    -3.580000    -2.960000
+    -1.960000    -1.070000    -1.600000    -2.450000
+
+#phi = 45.000000
+    -4.020000    -3.840000    -3.370000    -2.330000    -0.980000
+     0.360000     0.810000     0.750000     0.500000     1.900000
+     0.770000    -0.420000    -3.290000    -3.910000    -4.520000
+    -4.890000    -3.850000    -4.150000    -2.670000    -2.370000
+    -2.860000    -3.420000    -3.670000    -3.600000
+
+#phi = 60.000000
+    -3.350000    -2.980000    -2.320000    -1.240000    -0.260000
+     0.720000     0.670000     0.440000     2.400000     1.630000
+    -2.010000    -3.310000    -3.990000    -4.530000    -4.850000
+    -3.770000    -3.940000    -3.890000    -2.610000    -3.510000
+    -3.760000    -3.640000    -3.450000    -3.340000
+
+#phi = 75.000000
+    -2.250000    -1.640000    -1.010000     0.040000     0.640000
+     0.820000     0.520000    -0.010000    -0.370000    -1.190000
+    -2.390000    -3.380000    -4.500000    -5.590000    -5.510000
+    -4.940000    -3.830000    -3.840000    -3.700000    -4.150000
+    -4.170000    -3.730000    -3.740000    -2.620000
+
+#phi = 90.000000
+    -1.720000    -1.180000    -0.430000     0.280000     0.810000
+     0.800000     0.480000    -0.340000    -0.790000    -1.770000
+    -2.810000    -3.800000    -5.220000    -6.280000    -6.580000
+    -5.640000    -5.060000    -4.020000    -4.150000    -4.470000
+    -4.100000    -3.770000    -3.160000    -2.650000
+
+#phi = 105.000000
+    -1.850000    -1.090000    -0.450000     0.130000     1.010000
+     0.880000     0.490000    -0.220000    -0.860000    -1.680000
+    -3.010000    -4.130000    -5.990000    -6.860000    -6.830000
+    -5.850000    -3.860000    -4.860000    -4.910000    -4.720000
+    -4.600000    -4.090000    -3.270000    -2.410000
+
+#phi = 120.000000
+    -1.970000    -1.120000    -0.540000    -0.150000     0.760000
+     1.040000     0.760000     0.310000    -0.330000    -1.870000
+    -3.370000    -5.010000    -6.120000    -7.050000    -6.980000
+    -3.700000    -4.510000    -5.090000    -5.420000    -4.850000
+    -4.440000    -4.000000    -3.420000    -2.750000
+
+#phi = 135.000000
+    -2.110000    -1.170000    -0.320000    -0.010000     0.320000
+     1.090000     0.940000     0.630000    -0.170000    -1.830000
+    -3.470000    -4.950000    -6.110000    -1.920000    -4.050000
+    -5.000000    -5.000000    -4.840000    -4.890000    -4.300000
+    -4.490000    -4.440000    -4.160000    -3.180000
+
+#phi = 150.000000
+    -1.760000    -0.400000     0.020000     0.360000     0.630000
+     1.260000     1.360000     0.950000    -0.070000    -1.480000
+    -3.150000     1.840000    -1.760000    -5.090000    -5.740000
+    -5.390000    -4.780000    -4.190000    -4.120000    -4.040000
+    -4.130000    -4.030000    -4.030000    -2.940000
+
+#phi = 165.000000
+    -0.810000    -0.070000     0.380000     0.540000     1.280000
+     1.640000     1.700000     1.520000     0.630000    -1.090000
+    -2.740000    -0.740000    -4.560000    -6.410000    -5.890000
+    -5.140000    -4.190000    -3.670000    -3.840000    -3.560000
+    -3.550000    -3.250000    -2.750000    -1.810000
+
+
+#CMAP for C NH1 CT2 C NH1 CT2 C NH1; id=2
+#phi = -180.000000
+     0.235350     0.182300     0.177200     0.396800     0.859400
+     1.489700     2.092500     2.297700     1.808600     0.696200
+    -0.563300    -1.432700    -1.015100     1.426300    -0.564300
+     0.696200     1.808200     2.301700     2.092600     1.489100
+     0.859500     0.396900     0.176900     0.182400
+
+#phi = -165.000000
+     0.020100    -0.203800    -0.269700     0.014200     0.620800
+     1.392400     2.046200     2.188200     1.683900     0.688500
+    -0.373700    -0.703500     0.837800     3.704000    -0.730100
+     0.594100     1.713100     2.205800     2.026400     1.529800
+     1.027400     0.623800     0.348400     0.182800
+
+#phi = -150.000000
+    -0.533600    -0.807400    -0.804600    -0.379800     0.365300
+     1.168000     1.641000     1.618100     1.302200     0.615100
+     0.065700     0.738500     2.959500    -2.036600    -0.934600
+     0.407900     1.517000     1.984800     1.833100     1.435200
+     0.995600     0.562200     0.150600    -0.209000
+
+#phi = -135.000000
+    -1.208500    -1.429400    -1.319200    -0.817500    -0.112400
+     0.454400     0.737600     0.879300     0.850100     0.670300
+     0.943500    -2.651200    -2.829400    -2.199100    -1.065700
+     0.279600     1.322000     1.668300     1.521300     1.193900
+     0.765300     0.246000    -0.315500    -0.823200
+
+#phi = -120.000000
+    -1.789100    -1.965500    -1.860700    -1.447900    -0.896500
+    -0.401000    -0.015100     0.321300     0.634600     0.976300
+    -1.977500    -2.883200    -2.848500    -2.137900    -0.960300
+     0.308700     1.098100     1.245300     1.133600     0.881800
+     0.448200    -0.153900    -0.823700    -1.404300
+
+#phi = -105.000000
+    -2.246700    -2.487000    -2.473700    -2.135600    -1.577700
+    -0.980600    -0.429100     0.144700     0.734000    -0.918300
+    -2.299200    -2.882200    -2.668600    -1.847100    -0.719800
+     0.107000     0.496000     0.553500     0.584300     0.494000
+     0.098300    -0.529800    -1.237900    -1.840100
+
+#phi = -90.000000
+    -2.851100    -3.181100    -3.199500    -2.785300    -2.054300
+    -1.242900    -0.476500     0.288100    -0.045300    -1.470600
+    -2.558800    -2.869400    -2.450300    -1.582200    -0.930800
+    -0.426400    -0.022700     0.000000    -0.097400    -0.136100
+    -0.439600    -1.038600    -1.741000    -2.373200
+
+#phi = -75.000000
+    -3.961800    -4.268200    -4.109000    -3.364700    -2.252200
+    -1.140400    -0.209800     0.487300    -0.746200    -2.127700
+    -2.932100    -2.898500    -2.247900    -1.730400    -1.177200
+    -0.448200     0.034900    -0.073300    -0.531600    -0.933300
+    -1.360700    -2.009200    -2.745700    -3.424900
+
+#phi = -60.000000
+    -5.408000    -5.355100    -4.640100    -3.283200    -1.710200
+    -0.423800     0.354400    -0.103700    -1.577700    -2.828300
+    -3.151200    -2.649200    -2.183000    -1.761200    -0.981700
+    -0.174700     0.262600     0.039200    -0.663000    -1.530700
+    -2.478200    -3.465600    -4.334200    -5.011200
+
+#phi = -45.000000
+    -6.093200    -5.298400    -3.816620    -1.922530    -0.196160
+     0.768200     0.568500    -0.831300    -2.343900    -3.037100
+    -2.663700    -2.191100    -2.022900    -1.438500    -0.649000
+     0.077000     0.441500     0.257500    -0.491100    -1.820600
+    -3.473100    -4.895200    -5.790700    -6.205900
+
+#phi = -30.000000
+    -5.258225    -3.675795    -1.631110     0.430085     1.496470
+     0.318200    -0.555100    -1.695500    -2.434200    -2.192600
+    -1.691300    -1.890000    -1.708500    -1.206300    -0.567400
+     0.054300     0.497200     0.599600    -0.171000    -2.137600
+    -4.237000    -5.584100    -6.135100    -6.067000
+
+#phi = -15.000000
+    -3.161820    -0.902080     1.432450    -1.452885    -1.560780
+    -1.665600    -1.783100    -1.755100    -1.329300    -0.731100
+    -1.317000    -1.662800    -1.601200    -1.294900    -0.817300
+    -0.197100     0.549500     0.850400    -0.689700    -2.819900
+    -4.393000    -5.111500    -5.205690    -4.654785
+
+#phi = 0.000000
+     0.034035    -2.349860    -3.412065    -3.620070    -3.450950
+    -2.875650    -1.787800    -0.541250     0.410450    -0.372500
+    -1.126850    -1.498450    -1.608700    -1.498450    -1.126850
+    -0.372500     0.410450    -0.541250    -1.787800    -2.875650
+    -3.450950    -3.620070    -3.412065    -2.349860
+
+#phi = 15.000000
+    -3.162345    -4.654785    -5.205690    -5.111500    -4.393000
+    -2.819900    -0.689700     0.850400     0.549500    -0.197100
+    -0.817300    -1.294900    -1.601200    -1.662800    -1.317000
+    -0.731100    -1.329300    -1.755100    -1.783100    -1.665600
+    -1.560780    -1.452885     1.432450    -0.902080
+
+#phi = 30.000000
+    -5.258220    -6.067000    -6.135100    -5.584100    -4.237000
+    -2.137600    -0.171000     0.599600     0.497200     0.054300
+    -0.567400    -1.206300    -1.708500    -1.890000    -1.691300
+    -2.192600    -2.434200    -1.695500    -0.555100     0.318200
+     1.496470     0.430085    -1.631110    -3.675795
+
+#phi = 45.000000
+    -6.093300    -6.205900    -5.790700    -4.895200    -3.473100
+    -1.820600    -0.491100     0.257500     0.441500     0.077000
+    -0.649000    -1.438500    -2.022900    -2.191100    -2.663700
+    -3.037100    -2.343900    -0.831300     0.568500     0.768200
+    -0.196160    -1.922530    -3.816620    -5.298400
+
+#phi = 60.000000
+    -5.407500    -5.011200    -4.334200    -3.465600    -2.478200
+    -1.530700    -0.663000     0.039200     0.262600    -0.174700
+    -0.981700    -1.761200    -2.183000    -2.649200    -3.151200
+    -2.828300    -1.577700    -0.103700     0.354400    -0.423800
+    -1.710200    -3.283200    -4.640100    -5.355100
+
+#phi = 75.000000
+    -3.961900    -3.424900    -2.745700    -2.009200    -1.360700
+    -0.933300    -0.531600    -0.073300     0.034900    -0.448200
+    -1.177200    -1.730400    -2.247900    -2.898500    -2.932100
+    -2.127700    -0.746200     0.487300    -0.209800    -1.140400
+    -2.252200    -3.364700    -4.109000    -4.268200
+
+#phi = 90.000000
+    -2.854500    -2.373200    -1.741000    -1.038600    -0.439600
+    -0.136100    -0.097400     0.000000    -0.022700    -0.426400
+    -0.930800    -1.582200    -2.450300    -2.869400    -2.558800
+    -1.470600    -0.045300     0.288100    -0.476500    -1.242900
+    -2.054300    -2.785300    -3.199500    -3.181100
+
+#phi = 105.000000
+    -2.246400    -1.840100    -1.237900    -0.529800     0.098300
+     0.494000     0.584300     0.553500     0.496000     0.107000
+    -0.719800    -1.847100    -2.668600    -2.882200    -2.299200
+    -0.918300     0.734000     0.144700    -0.429100    -0.980600
+    -1.577700    -2.135600    -2.473700    -2.487000
+
+#phi = 120.000000
+    -1.788800    -1.404300    -0.823700    -0.153900     0.448200
+     0.881800     1.133600     1.245300     1.098100     0.308700
+    -0.960300    -2.137900    -2.848500    -2.883200    -1.977500
+     0.976300     0.634600     0.321300    -0.015100    -0.401000
+    -0.896500    -1.447900    -1.860700    -1.965500
+
+#phi = 135.000000
+    -1.208900    -0.823200    -0.315500     0.246000     0.765300
+     1.193900     1.521300     1.668300     1.322000     0.279600
+    -1.065700    -2.199100    -2.829400    -2.651200     0.943500
+     0.670300     0.850100     0.879300     0.737600     0.454400
+    -0.112400    -0.817500    -1.319200    -1.429400
+
+#phi = 150.000000
+    -0.533400    -0.209000     0.150600     0.562200     0.995600
+     1.435200     1.833100     1.984800     1.517000     0.407900
+    -0.934600    -2.036600     2.959500     0.738500     0.065700
+     0.615100     1.302200     1.618100     1.641000     1.168000
+     0.365300    -0.379800    -0.804600    -0.807400
+
+#phi = 165.000000
+     0.019900     0.182800     0.348400     0.623800     1.027400
+     1.529800     2.026400     2.205800     1.713100     0.594100
+    -0.730100     3.704000     0.837800    -0.703500    -0.373700
+     0.688500     1.683900     2.188200     2.046200     1.392400
+     0.620800     0.014200    -0.269700    -0.203800
+
+
diff --git a/examples/charmmfsw/data.charmmfsw.gz b/examples/charmmfsw/data.charmmfsw.gz
new file mode 100644
index 0000000000000000000000000000000000000000..0fe7d2df0b12f2f669aa1f69bb92269561da39e6
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VmC5E!*CJ!4{|3vun{rFa8vud1-ar5V

literal 0
HcmV?d00001

diff --git a/examples/charmmfsw/in.charmmfsw b/examples/charmmfsw/in.charmmfsw
new file mode 100644
index 0000000000..2483596556
--- /dev/null
+++ b/examples/charmmfsw/in.charmmfsw
@@ -0,0 +1,47 @@
+#echo            screen
+#variable        dcdfreq index 5000
+#variable        outputname index step5_production
+#variable        inputname  index step4.1_equilibration
+
+# charmmfsw example generated by https://charmm-gui.org/
+# from PDB structure 1HVN (https://www.rcsb.org/structure/1HVN)
+#
+# Dependencies: packages MOLECULE / KSPACE / RIGID
+# To test with KOKKOS, use -sf kk
+
+units           real
+boundary        p p p
+
+newton          off
+pair_style      lj/charmmfsw/coul/long 10 12
+pair_modify     mix arithmetic
+kspace_style    pppm 1e-6
+
+atom_style      full
+bond_style      harmonic
+angle_style     charmm
+dihedral_style  charmmfsw
+special_bonds   charmm
+improper_style  harmonic
+timestep        2
+
+fix             cmap all cmap charmmff.cmap
+fix_modify      cmap energy yes
+read_data       data.charmmfsw.gz fix cmap crossterm CMAP
+
+#variable        laststep file ${inputname}.dump
+#next            laststep
+#read_dump       ${inputname}.dump ${laststep}  x y z vx vy vz ix iy iz box yes replace yes format native
+
+neighbor        2 bin
+neigh_modify    delay 5 every 1
+
+#include         restraints/constraint_angletype
+fix             1 all shake 1e-6 500 0 m 1.008 a 142
+fix             2 all npt temp 303.15 303.15 100.0 iso 0.9869233 0.9869233 1000 couple xyz mtk no pchain 0
+
+thermo          100
+thermo_style    custom step time spcpu cpuremain etotal pe ke temp press vol
+
+run             1000
+

From 06e8f8eab2934bde107a56eedfd18021a7e81aa3 Mon Sep 17 00:00:00 2001
From: alphataubio <alphataubio@gmail.com>
Date: Sun, 7 Jul 2024 15:56:24 -0400
Subject: [PATCH 049/169] cleanup

---
 examples/charmmfsw/in.charmmfsw | 12 +-----------
 1 file changed, 1 insertion(+), 11 deletions(-)

diff --git a/examples/charmmfsw/in.charmmfsw b/examples/charmmfsw/in.charmmfsw
index 2483596556..f1e3f05121 100644
--- a/examples/charmmfsw/in.charmmfsw
+++ b/examples/charmmfsw/in.charmmfsw
@@ -1,13 +1,8 @@
-#echo            screen
-#variable        dcdfreq index 5000
-#variable        outputname index step5_production
-#variable        inputname  index step4.1_equilibration
-
 # charmmfsw example generated by https://charmm-gui.org/
 # from PDB structure 1HVN (https://www.rcsb.org/structure/1HVN)
 #
 # Dependencies: packages MOLECULE / KSPACE / RIGID
-# To test with KOKKOS, use -sf kk
+# To test with KOKKOS: lmp -k on g 1 -sf kk -pk kokkos neigh half -in in.charmmfsw
 
 units           real
 boundary        p p p
@@ -29,14 +24,9 @@ fix             cmap all cmap charmmff.cmap
 fix_modify      cmap energy yes
 read_data       data.charmmfsw.gz fix cmap crossterm CMAP
 
-#variable        laststep file ${inputname}.dump
-#next            laststep
-#read_dump       ${inputname}.dump ${laststep}  x y z vx vy vz ix iy iz box yes replace yes format native
-
 neighbor        2 bin
 neigh_modify    delay 5 every 1
 
-#include         restraints/constraint_angletype
 fix             1 all shake 1e-6 500 0 m 1.008 a 142
 fix             2 all npt temp 303.15 303.15 100.0 iso 0.9869233 0.9869233 1000 couple xyz mtk no pchain 0
 

From c77d2d952d9f6acffde8b3fc9b39ac7fc60ab591 Mon Sep 17 00:00:00 2001
From: alphataubio <alphataubio@gmail.com>
Date: Sun, 7 Jul 2024 16:55:39 -0400
Subject: [PATCH 050/169] Update pair_lj_charmmfsw_coul_long_kokkos.cpp

---
 src/KOKKOS/pair_lj_charmmfsw_coul_long_kokkos.cpp | 1 -
 1 file changed, 1 deletion(-)

diff --git a/src/KOKKOS/pair_lj_charmmfsw_coul_long_kokkos.cpp b/src/KOKKOS/pair_lj_charmmfsw_coul_long_kokkos.cpp
index c07a089a35..23247bf20d 100644
--- a/src/KOKKOS/pair_lj_charmmfsw_coul_long_kokkos.cpp
+++ b/src/KOKKOS/pair_lj_charmmfsw_coul_long_kokkos.cpp
@@ -463,7 +463,6 @@ double PairLJCharmmfswCoulLongKokkos<DeviceType>::init_one(int i, int j)
   k_params.h_view(i,j).lj2 = lj2[i][j];
   k_params.h_view(i,j).lj3 = lj3[i][j];
   k_params.h_view(i,j).lj4 = lj4[i][j];
-  //k_params.h_view(i,j).offset = offset[i][j];
   k_params.h_view(i,j).cut_ljsq = cut_ljsq;
   k_params.h_view(i,j).cut_coulsq = cut_coulsq;
 

From b1a4f08dd24da6b3c7e988612e7fd2a95d7d92a7 Mon Sep 17 00:00:00 2001
From: alphataubio <alphataubio@gmail.com>
Date: Sun, 7 Jul 2024 16:56:00 -0400
Subject: [PATCH 051/169] Update in.charmmfsw

---
 examples/charmmfsw/in.charmmfsw | 2 +-
 1 file changed, 1 insertion(+), 1 deletion(-)

diff --git a/examples/charmmfsw/in.charmmfsw b/examples/charmmfsw/in.charmmfsw
index f1e3f05121..fae489e8d7 100644
--- a/examples/charmmfsw/in.charmmfsw
+++ b/examples/charmmfsw/in.charmmfsw
@@ -31,7 +31,7 @@ fix             1 all shake 1e-6 500 0 m 1.008 a 142
 fix             2 all npt temp 303.15 303.15 100.0 iso 0.9869233 0.9869233 1000 couple xyz mtk no pchain 0
 
 thermo          100
-thermo_style    custom step time spcpu cpuremain etotal pe ke temp press vol
+thermo_style    custom step time spcpu cpuremain etotal evdwl ecoul elong edihed pe ke temp press vol
 
 run             1000
 

From aaf25602e3ffc46477c40853966c4f26b522d4c1 Mon Sep 17 00:00:00 2001
From: alphataubio <alphataubio@gmail.com>
Date: Sun, 7 Jul 2024 17:11:18 -0400
Subject: [PATCH 052/169] add Q_MASK to datamask_read

---
 src/KOKKOS/pair_lj_spica_coul_long_kokkos.cpp | 2 +-
 1 file changed, 1 insertion(+), 1 deletion(-)

diff --git a/src/KOKKOS/pair_lj_spica_coul_long_kokkos.cpp b/src/KOKKOS/pair_lj_spica_coul_long_kokkos.cpp
index d833914e4e..a205218a82 100644
--- a/src/KOKKOS/pair_lj_spica_coul_long_kokkos.cpp
+++ b/src/KOKKOS/pair_lj_spica_coul_long_kokkos.cpp
@@ -50,7 +50,7 @@ PairLJSPICACoulLongKokkos<DeviceType>::PairLJSPICACoulLongKokkos(LAMMPS *lmp) :
   kokkosable = 1;
   atomKK = (AtomKokkos *) atom;
   execution_space = ExecutionSpaceFromDevice<DeviceType>::space;
-  datamask_read = X_MASK | F_MASK | TYPE_MASK | ENERGY_MASK | VIRIAL_MASK;
+  datamask_read = X_MASK | F_MASK | TYPE_MASK | Q_MASK | ENERGY_MASK | VIRIAL_MASK;
   datamask_modify = F_MASK | ENERGY_MASK | VIRIAL_MASK;
 }
 

From 4bc97dc812375f5b157b6514f4362f8fac4cf02e Mon Sep 17 00:00:00 2001
From: "Megan J. McCarthy" <megmcca@sandia.gov>
Date: Mon, 8 Jul 2024 05:01:23 -0600
Subject: [PATCH 053/169] fix topo labels

---
 src/KOKKOS/dihedral_hybrid_kokkos.cpp |  96 ++++++++++-----------
 src/KOKKOS/dihedral_hybrid_kokkos.h   |   2 +-
 src/KOKKOS/improper_hybrid_kokkos.cpp | 117 +++++++++++++-------------
 src/KOKKOS/improper_hybrid_kokkos.h   |  22 ++---
 4 files changed, 121 insertions(+), 116 deletions(-)

diff --git a/src/KOKKOS/dihedral_hybrid_kokkos.cpp b/src/KOKKOS/dihedral_hybrid_kokkos.cpp
index 4adbb7f18b..d0b9f7d646 100644
--- a/src/KOKKOS/dihedral_hybrid_kokkos.cpp
+++ b/src/KOKKOS/dihedral_hybrid_kokkos.cpp
@@ -11,7 +11,7 @@
    See the README file in the top-level LAMMPS directory.
 ------------------------------------------------------------------------- */
 
-#include "bond_hybrid_kokkos.h"
+#include "dihedral_hybrid_kokkos.h"
 
 #include "atom_kokkos.h"
 #include "atom_masks.h"
@@ -54,69 +54,71 @@ DihedralHybridKokkos::~DihedralHybridKokkos()
 
 void DihedralHybridKokkos::compute(int eflag, int vflag)
 {
-  // save ptrs to original bondlist
+  // save ptrs to original dihedrallist
 
-  int nbondlist_orig = neighbor->nbondlist;
-  neighborKK->k_bondlist.sync_device();
-  auto k_bondlist_orig = neighborKK->k_bondlist;
-  auto d_bondlist_orig = k_bondlist_orig.d_view;
-  auto d_nbondlist = k_nbondlist.d_view;
-  auto h_nbondlist = k_nbondlist.h_view;
+  int ndihedrallist_orig = neighbor->ndihedrallist;
+  neighborKK->k_dihedrallist.sync_device();
+  auto k_dihedrallist_orig = neighborKK->k_dihedrallist;
+  auto d_dihedrallist_orig = k_dihedrallist_orig.d_view;
+  auto d_ndihedrallist = k_ndihedrallist.d_view;
+  auto h_ndihedrallist = k_ndihedrallist.h_view;
 
-  // if this is re-neighbor step, create sub-style bondlists
-  // nbondlist[] = length of each sub-style list
-  // realloc sub-style bondlist if necessary
-  // load sub-style bondlist with 3 values from original bondlist
+  // if this is re-neighbor step, create sub-style dihedrallists
+  // ndihedrallist[] = length of each sub-style list
+  // realloc sub-style dihedrallist if necessary
+  // load sub-style dihedrallist with 3 values from original dihedrallist
 
   if (neighbor->ago == 0) {
-    Kokkos::deep_copy(d_nbondlist,0);
+    Kokkos::deep_copy(d_ndihedrallist,0);
 
     k_map.sync_device();
     auto d_map = k_map.d_view;
 
-    Kokkos::parallel_for(nbondlist_orig,LAMMPS_LAMBDA(int i) {
-      const int m = d_map[d_bondlist_orig(i,2)];
-      if (m >= 0) Kokkos::atomic_increment(&d_nbondlist[m]);
+    Kokkos::parallel_for(ndihedrallist_orig,LAMMPS_LAMBDA(int i) {
+      const int m = d_map[d_dihedrallist_orig(i,2)];
+      if (m >= 0) Kokkos::atomic_increment(&d_ndihedrallist[m]);
     });
 
-    k_nbondlist.modify_device();
-    k_nbondlist.sync_host();
+    k_ndihedrallist.modify_device();
+    k_ndihedrallist.sync_host();
 
-    maxbond_all = 0;
+    maxdihedral_all = 0;
     for (int m = 0; m < nstyles; m++)
-      if (h_nbondlist[m] > maxbond_all)
-        maxbond_all = h_nbondlist[m] + EXTRA;
+      if (h_ndihedrallist[m] > maxdihedral_all)
+        maxdihedral_all = h_ndihedrallist[m] + EXTRA;
 
-    if (k_bondlist.d_view.extent(1) < maxbond_all)
-      MemKK::realloc_kokkos(k_bondlist, "bond_hybrid:bondlist", nstyles, maxbond_all, 3);
-    auto d_bondlist = k_bondlist.d_view;
+    if (k_dihedrallist.d_view.extent(1) < maxdihedral_all)
+      MemKK::realloc_kokkos(k_dihedrallist, "dihedral_hybrid:dihedrallist", nstyles, maxdihedral_all, 3);
+    auto d_dihedrallist = k_dihedrallist.d_view;
 
-    Kokkos::deep_copy(d_nbondlist,0);
+    Kokkos::deep_copy(d_ndihedrallist,0);
 
-    Kokkos::parallel_for(nbondlist_orig,LAMMPS_LAMBDA(int i) {
-      const int m = d_map[d_bondlist_orig(i,2)];
+    Kokkos::parallel_for(ndihedrallist_orig,LAMMPS_LAMBDA(int i) {
+      const int m = d_map[d_dihedrallist_orig(i,2)];
       if (m < 0) return;
-      const int n = Kokkos::atomic_fetch_add(&d_nbondlist[m],1);
-      d_bondlist(m,n,0) = d_bondlist_orig(i,0);
-      d_bondlist(m,n,1) = d_bondlist_orig(i,1);
-      d_bondlist(m,n,2) = d_bondlist_orig(i,2);
+      const int n = Kokkos::atomic_fetch_add(&d_ndihedrallist[m],1);
+      d_dihedrallist(m,n,0) = d_dihedrallist_orig(i,0);
+      d_dihedrallist(m,n,1) = d_dihedrallist_orig(i,1);
+      d_dihedrallist(m,n,2) = d_dihedrallist_orig(i,2);
+      d_dihedrallist(m,n,3) = d_dihedrallist_orig(i,3);
+      d_dihedrallist(m,n,4) = d_dihedrallist_orig(i,4);
     });
   }
 
   // call each sub-style's compute function
-  // set neighbor->bondlist to sub-style bondlist before call
+  // set neighbor->dihedrallist to sub-style dihedrallist before call
   // accumulate sub-style global/peratom energy/virial in hybrid
 
   ev_init(eflag, vflag);
 
-  k_nbondlist.modify_device();
-  k_nbondlist.sync_host();
+  k_ndihedrallist.modify_device();
+  k_ndihedrallist.sync_host();
 
   for (int m = 0; m < nstyles; m++) {
-    neighbor->nbondlist = h_nbondlist[m];
-    auto k_bondlist_m = Kokkos::subview(k_bondlist,m,Kokkos::ALL,Kokkos::ALL);
-    k_bondlist_m.modify_device();
-    neighborKK->k_bondlist = k_bondlist_m;
+    neighbor->ndihedrallist = h_ndihedrallist[m];
+    auto k_dihedrallist_m = Kokkos::subview(k_dihedrallist,m,Kokkos::ALL,Kokkos::ALL);
+    k_dihedrallist_m.modify_device();
+    neighborKK->k_dihedrallist = k_dihedrallist_m;
 
     auto style = styles[m];
     atomKK->sync(style->execution_space,style->datamask_read);
@@ -142,10 +144,10 @@ void DihedralHybridKokkos::compute(int eflag, int vflag)
     }
   }
 
-  // restore ptrs to original bondlist
+  // restore ptrs to original dihedrallist
 
-  neighbor->nbondlist = nbondlist_orig;
-  neighborKK->k_bondlist = k_bondlist_orig;
+  neighbor->ndihedrallist = ndihedrallist_orig;
+  neighborKK->k_dihedrallist = k_dihedrallist_orig;
 }
 
 /* ---------------------------------------------------------------------- */
@@ -153,13 +155,13 @@ void DihedralHybridKokkos::compute(int eflag, int vflag)
 void DihedralHybridKokkos::allocate()
 {
   allocated = 1;
-  int n = atom->nbondtypes;
+  int n = atom->ndihedraltypes;
 
-  memoryKK->create_kokkos(k_map, map, n + 1, "bond:map");
-  memory->create(setflag, n + 1, "bond:setflag");
+  memoryKK->create_kokkos(k_map, map, n + 1, "dihedral:map");
+  memory->create(setflag, n + 1, "dihedral:setflag");
   for (int i = 1; i <= n; i++) setflag[i] = 0;
 
-  k_nbondlist = DAT::tdual_int_1d("bond:nbondlist", nstyles);
+  k_ndihedrallist = DAT::tdual_int_1d("dihedral:ndihedrallist", nstyles);
 }
 
 /* ---------------------------------------------------------------------- */
@@ -193,7 +195,7 @@ void DihedralHybridKokkos::init_style()
 
   for (int m = 0; m < nstyles; m++) {
     if (!styles[m]->kokkosable)
-      error->all(FLERR,"Must use only Kokkos-enabled bond styles with bond_style hybrid/kk");
+      error->all(FLERR,"Must use only Kokkos-enabled dihedral styles with dihedral_style hybrid/kk");
 
     if (styles[m]->execution_space == Host)
       lmp->kokkos->allow_overlap = 0;
@@ -208,7 +210,7 @@ double DihedralHybridKokkos::memory_usage()
 {
   double bytes = (double) maxeatom * sizeof(double);
   bytes += (double) maxvatom * 6 * sizeof(double);
-  for (int m = 0; m < nstyles; m++) bytes += (double) maxbond_all * 3 * sizeof(int);
+  for (int m = 0; m < nstyles; m++) bytes += (double) maxdihedral_all * 3 * sizeof(int);
   for (int m = 0; m < nstyles; m++)
     if (styles[m]) bytes += styles[m]->memory_usage();
   return bytes;
diff --git a/src/KOKKOS/dihedral_hybrid_kokkos.h b/src/KOKKOS/dihedral_hybrid_kokkos.h
index 8b090d46c2..29a3d29689 100644
--- a/src/KOKKOS/dihedral_hybrid_kokkos.h
+++ b/src/KOKKOS/dihedral_hybrid_kokkos.h
@@ -23,7 +23,7 @@ DihedralStyle(hybrid/kk/host,DihedralHybridKokkos);
 #ifndef LMP_BOND_HYBRID_KOKKOS_H
 #define LMP_BOND_HYBRID_KOKKOS_H
 
-#include "bond_hybrid.h"
+#include "dihedral_hybrid.h"
 #include "kokkos_type.h"
 
 namespace LAMMPS_NS {
diff --git a/src/KOKKOS/improper_hybrid_kokkos.cpp b/src/KOKKOS/improper_hybrid_kokkos.cpp
index d63ebccac6..4d571b3eae 100644
--- a/src/KOKKOS/improper_hybrid_kokkos.cpp
+++ b/src/KOKKOS/improper_hybrid_kokkos.cpp
@@ -11,7 +11,7 @@
    See the README file in the top-level LAMMPS directory.
 ------------------------------------------------------------------------- */
 
-#include "bond_hybrid_kokkos.h"
+#include "improper_hybrid_kokkos.h"
 
 #include "atom_kokkos.h"
 #include "atom_masks.h"
@@ -30,7 +30,7 @@ using namespace LAMMPS_NS;
 
 /* ---------------------------------------------------------------------- */
 
-BondHybridKokkos::BondHybridKokkos(LAMMPS *lmp) : BondHybrid(lmp)
+ImproperHybridKokkos::ImproperHybridKokkos(LAMMPS *lmp) : ImproperHybrid(lmp)
 {
   kokkosable = 1;
 
@@ -45,78 +45,81 @@ BondHybridKokkos::BondHybridKokkos(LAMMPS *lmp) : BondHybrid(lmp)
 
 /* ---------------------------------------------------------------------- */
 
-BondHybridKokkos::~BondHybridKokkos()
+ImproperHybridKokkos::~ImproperHybridKokkos()
 {
   deallocate();
 }
 
 /* ---------------------------------------------------------------------- */
 
-void BondHybridKokkos::compute(int eflag, int vflag)
+void ImproperHybridKokkos::compute(int eflag, int vflag)
 {
-  // save ptrs to original bondlist
 
-  int nbondlist_orig = neighbor->nbondlist;
-  neighborKK->k_bondlist.sync_device();
-  auto k_bondlist_orig = neighborKK->k_bondlist;
-  auto d_bondlist_orig = k_bondlist_orig.d_view;
-  auto d_nbondlist = k_nbondlist.d_view;
-  auto h_nbondlist = k_nbondlist.h_view;
+  // save ptrs to original improperlist
 
-  // if this is re-neighbor step, create sub-style bondlists
-  // nbondlist[] = length of each sub-style list
-  // realloc sub-style bondlist if necessary
-  // load sub-style bondlist with 3 values from original bondlist
+  int nimproperlist_orig = neighbor->nimproperlist;
+  neighborKK->k_improperlist.sync_device();
+  auto k_improperlist_orig = neighborKK->k_improperlist;
+  auto d_improperlist_orig = k_improperlist_orig.d_view;
+  auto d_nimproperlist = k_nimproperlist.d_view;
+  auto h_nimproperlist = k_nimproperlist.h_view;
+
+  // if this is re-neighbor step, create sub-style improperlists
+  // nimproperlist[] = length of each sub-style list
+  // realloc sub-style improperlist if necessary
+  // load sub-style improperlist with 3 values from original improperlist
 
   if (neighbor->ago == 0) {
-    Kokkos::deep_copy(d_nbondlist,0);
+    Kokkos::deep_copy(d_nimproperlist,0);
 
     k_map.sync_device();
     auto d_map = k_map.d_view;
 
-    Kokkos::parallel_for(nbondlist_orig,LAMMPS_LAMBDA(int i) {
-      const int m = d_map[d_bondlist_orig(i,2)];
-      if (m >= 0) Kokkos::atomic_increment(&d_nbondlist[m]);
+    Kokkos::parallel_for(nimproperlist_orig,LAMMPS_LAMBDA(int i) {
+      const int m = d_map[d_improperlist_orig(i,2)];
+      if (m >= 0) Kokkos::atomic_increment(&d_nimproperlist[m]);
     });
 
-    k_nbondlist.modify_device();
-    k_nbondlist.sync_host();
+    k_nimproperlist.modify_device();
+    k_nimproperlist.sync_host();
 
-    maxbond_all = 0;
+    maximproper_all = 0;
     for (int m = 0; m < nstyles; m++)
-      if (h_nbondlist[m] > maxbond_all)
-        maxbond_all = h_nbondlist[m] + EXTRA;
+      if (h_nimproperlist[m] > maximproper_all)
+        maximproper_all = h_nimproperlist[m] + EXTRA;
 
-    if (k_bondlist.d_view.extent(1) < maxbond_all)
-      MemKK::realloc_kokkos(k_bondlist, "bond_hybrid:bondlist", nstyles, maxbond_all, 3);
-    auto d_bondlist = k_bondlist.d_view;
+    if (k_improperlist.d_view.extent(1) < maximproper_all)
+      MemKK::realloc_kokkos(k_improperlist, "improper_hybrid:improperlist", nstyles, maximproper_all, 3);
+    auto d_improperlist = k_improperlist.d_view;
 
-    Kokkos::deep_copy(d_nbondlist,0);
+    Kokkos::deep_copy(d_nimproperlist,0);
 
-    Kokkos::parallel_for(nbondlist_orig,LAMMPS_LAMBDA(int i) {
-      const int m = d_map[d_bondlist_orig(i,2)];
+    Kokkos::parallel_for(nimproperlist_orig,LAMMPS_LAMBDA(int i) {
+      const int m = d_map[d_improperlist_orig(i,2)];
       if (m < 0) return;
-      const int n = Kokkos::atomic_fetch_add(&d_nbondlist[m],1);
-      d_bondlist(m,n,0) = d_bondlist_orig(i,0);
-      d_bondlist(m,n,1) = d_bondlist_orig(i,1);
-      d_bondlist(m,n,2) = d_bondlist_orig(i,2);
+      const int n = Kokkos::atomic_fetch_add(&d_nimproperlist[m],1);
+      d_improperlist(m,n,0) = d_improperlist_orig(i,0);
+      d_improperlist(m,n,1) = d_improperlist_orig(i,1);
+      d_improperlist(m,n,2) = d_improperlist_orig(i,2);
+      d_improperlist(m,n,3) = d_improperlist_orig(i,3);
+      d_improperlist(m,n,4) = d_improperlist_orig(i,4);
     });
   }
 
   // call each sub-style's compute function
-  // set neighbor->bondlist to sub-style bondlist before call
+  // set neighbor->improperlist to sub-style improperlist before call
   // accumulate sub-style global/peratom energy/virial in hybrid
 
   ev_init(eflag, vflag);
 
-  k_nbondlist.modify_device();
-  k_nbondlist.sync_host();
+  k_nimproperlist.modify_device();
+  k_nimproperlist.sync_host();
 
   for (int m = 0; m < nstyles; m++) {
-    neighbor->nbondlist = h_nbondlist[m];
-    auto k_bondlist_m = Kokkos::subview(k_bondlist,m,Kokkos::ALL,Kokkos::ALL);
-    k_bondlist_m.modify_device();
-    neighborKK->k_bondlist = k_bondlist_m;
+    neighbor->nimproperlist = h_nimproperlist[m];
+    auto k_improperlist_m = Kokkos::subview(k_improperlist,m,Kokkos::ALL,Kokkos::ALL);
+    k_improperlist_m.modify_device();
+    neighborKK->k_improperlist = k_improperlist_m;
 
     auto style = styles[m];
     atomKK->sync(style->execution_space,style->datamask_read);
@@ -142,29 +145,29 @@ void BondHybridKokkos::compute(int eflag, int vflag)
     }
   }
 
-  // restore ptrs to original bondlist
+  // restore ptrs to original improperlist
 
-  neighbor->nbondlist = nbondlist_orig;
-  neighborKK->k_bondlist = k_bondlist_orig;
+  neighbor->nimproperlist = nimproperlist_orig;
+  neighborKK->k_improperlist = k_improperlist_orig;
 }
 
 /* ---------------------------------------------------------------------- */
 
-void BondHybridKokkos::allocate()
+void ImproperHybridKokkos::allocate()
 {
   allocated = 1;
-  int n = atom->nbondtypes;
+  int n = atom->nimpropertypes;
 
-  memoryKK->create_kokkos(k_map, map, n + 1, "bond:map");
-  memory->create(setflag, n + 1, "bond:setflag");
+  memoryKK->create_kokkos(k_map, map, n + 1, "improper:map");
+  memory->create(setflag, n + 1, "improper:setflag");
   for (int i = 1; i <= n; i++) setflag[i] = 0;
 
-  k_nbondlist = DAT::tdual_int_1d("bond:nbondlist", nstyles);
+  k_nimproperlist = DAT::tdual_int_1d("improper:nimproperlist", nstyles);
 }
 
 /* ---------------------------------------------------------------------- */
 
-void BondHybridKokkos::deallocate()
+void ImproperHybridKokkos::deallocate()
 {
   if (!allocated) return;
 
@@ -178,22 +181,22 @@ void BondHybridKokkos::deallocate()
    set coeffs for one type
 ---------------------------------------------------------------------- */
 
-void BondHybridKokkos::coeff(int narg, char **arg)
+void ImproperHybridKokkos::coeff(int narg, char **arg)
 {
-  BondHybrid::coeff(narg,arg);
+  ImproperHybrid::coeff(narg,arg);
 
   k_map.modify_host();
 }
 
 /* ---------------------------------------------------------------------- */
 
-void BondHybridKokkos::init_style()
+void ImproperHybridKokkos::init_style()
 {
-  BondHybrid::init_style();
+  ImproperHybrid::init_style();
 
   for (int m = 0; m < nstyles; m++) {
     if (!styles[m]->kokkosable)
-      error->all(FLERR,"Must use only Kokkos-enabled bond styles with bond_style hybrid/kk");
+      error->all(FLERR,"Must use only Kokkos-enabled improper styles with improper_style hybrid/kk");
 
     if (styles[m]->execution_space == Host)
       lmp->kokkos->allow_overlap = 0;
@@ -204,11 +207,11 @@ void BondHybridKokkos::init_style()
    memory usage
 ------------------------------------------------------------------------- */
 
-double BondHybridKokkos::memory_usage()
+double ImproperHybridKokkos::memory_usage()
 {
   double bytes = (double) maxeatom * sizeof(double);
   bytes += (double) maxvatom * 6 * sizeof(double);
-  for (int m = 0; m < nstyles; m++) bytes += (double) maxbond_all * 3 * sizeof(int);
+  for (int m = 0; m < nstyles; m++) bytes += (double) maximproper_all * 3 * sizeof(int);
   for (int m = 0; m < nstyles; m++)
     if (styles[m]) bytes += styles[m]->memory_usage();
   return bytes;
diff --git a/src/KOKKOS/improper_hybrid_kokkos.h b/src/KOKKOS/improper_hybrid_kokkos.h
index 217beaca5f..f2a80f6a0c 100644
--- a/src/KOKKOS/improper_hybrid_kokkos.h
+++ b/src/KOKKOS/improper_hybrid_kokkos.h
@@ -13,9 +13,9 @@
 
 #ifdef BOND_CLASS
 // clang-format off
-BondStyle(hybrid/kk,BondHybridKokkos);
-BondStyle(hybrid/kk/device,BondHybridKokkos);
-BondStyle(hybrid/kk/host,BondHybridKokkos);
+ImproperStyle(hybrid/kk,ImproperHybridKokkos);
+ImproperStyle(hybrid/kk/device,ImproperHybridKokkos);
+ImproperStyle(hybrid/kk/host,ImproperHybridKokkos);
 // clang-format on
 #else
 
@@ -23,30 +23,30 @@ BondStyle(hybrid/kk/host,BondHybridKokkos);
 #ifndef LMP_BOND_HYBRID_KOKKOS_H
 #define LMP_BOND_HYBRID_KOKKOS_H
 
-#include "bond_hybrid.h"
+#include "improper_hybrid.h"
 #include "kokkos_type.h"
 
 namespace LAMMPS_NS {
 
-class BondHybridKokkos : public BondHybrid {
+class ImproperHybridKokkos : public ImproperHybrid {
   friend class Force;
 
  public:
-  BondHybridKokkos(class LAMMPS *);
-  ~BondHybridKokkos() override;
+  ImproperHybridKokkos(class LAMMPS *);
+  ~ImproperHybridKokkos() override;
   void compute(int, int) override;
   void coeff(int, char **) override;
   void init_style() override;
   double memory_usage() override;
 
  private:
-  int maxbond_all;
+  int maximproper_all;
 
   class NeighborKokkos *neighborKK;
 
-  DAT::tdual_int_1d k_map;       // which style each bond type points to
-  DAT::tdual_int_1d k_nbondlist; // # of bonds in sub-style bondlists
-  DAT::tdual_int_3d k_bondlist;  // bondlist for each sub-style
+  DAT::tdual_int_1d k_map;       // which style each improper type points to
+  DAT::tdual_int_1d k_nimproperlist; // # of impropers in sub-style improperlists
+  DAT::tdual_int_3d k_improperlist;  // improperlist for each sub-style
 
   void allocate() override;
   void deallocate() override;

From 7673a904d148854ba2ce26e41b27dbf285c7ea51 Mon Sep 17 00:00:00 2001
From: "Megan J. McCarthy" <megmcca@sandia.gov>
Date: Mon, 8 Jul 2024 05:05:06 -0600
Subject: [PATCH 054/169] update variable for consistency w/ non-kokkos

---
 src/KOKKOS/angle_hybrid_kokkos.cpp    | 8 ++++----
 src/KOKKOS/bond_hybrid_kokkos.cpp     | 8 ++++----
 src/KOKKOS/dihedral_hybrid_kokkos.cpp | 8 ++++----
 src/KOKKOS/improper_hybrid_kokkos.cpp | 8 ++++----
 4 files changed, 16 insertions(+), 16 deletions(-)

diff --git a/src/KOKKOS/angle_hybrid_kokkos.cpp b/src/KOKKOS/angle_hybrid_kokkos.cpp
index 8293e31b91..4f2e26746c 100644
--- a/src/KOKKOS/angle_hybrid_kokkos.cpp
+++ b/src/KOKKOS/angle_hybrid_kokkos.cpp
@@ -154,11 +154,11 @@ void AngleHybridKokkos::compute(int eflag, int vflag)
 void AngleHybridKokkos::allocate()
 {
   allocated = 1;
-  int n = atom->nangletypes;
+  int np1 = atom->nangletypes + 1;
 
-  memoryKK->create_kokkos(k_map, map, n + 1, "angle:map");
-  memory->create(setflag, n + 1, "angle:setflag");
-  for (int i = 1; i <= n; i++) setflag[i] = 0;
+  memoryKK->create_kokkos(k_map, map, np1, "angle:map");
+  memory->create(setflag, np1, "angle:setflag");
+  for (int i = 1; i <= np1; i++) setflag[i] = 0;
 
   k_nanglelist = DAT::tdual_int_1d("angle:nanglelist", nstyles);
 }
diff --git a/src/KOKKOS/bond_hybrid_kokkos.cpp b/src/KOKKOS/bond_hybrid_kokkos.cpp
index d63ebccac6..8a391808c9 100644
--- a/src/KOKKOS/bond_hybrid_kokkos.cpp
+++ b/src/KOKKOS/bond_hybrid_kokkos.cpp
@@ -153,11 +153,11 @@ void BondHybridKokkos::compute(int eflag, int vflag)
 void BondHybridKokkos::allocate()
 {
   allocated = 1;
-  int n = atom->nbondtypes;
+  int np1 = atom->nbondtypes + 1;
 
-  memoryKK->create_kokkos(k_map, map, n + 1, "bond:map");
-  memory->create(setflag, n + 1, "bond:setflag");
-  for (int i = 1; i <= n; i++) setflag[i] = 0;
+  memoryKK->create_kokkos(k_map, map, np1, "bond:map");
+  memory->create(setflag, np1, "bond:setflag");
+  for (int i = 1; i <= np1; i++) setflag[i] = 0;
 
   k_nbondlist = DAT::tdual_int_1d("bond:nbondlist", nstyles);
 }
diff --git a/src/KOKKOS/dihedral_hybrid_kokkos.cpp b/src/KOKKOS/dihedral_hybrid_kokkos.cpp
index d0b9f7d646..4570f316a4 100644
--- a/src/KOKKOS/dihedral_hybrid_kokkos.cpp
+++ b/src/KOKKOS/dihedral_hybrid_kokkos.cpp
@@ -155,11 +155,11 @@ void DihedralHybridKokkos::compute(int eflag, int vflag)
 void DihedralHybridKokkos::allocate()
 {
   allocated = 1;
-  int n = atom->ndihedraltypes;
+  int np1 = atom->ndihedraltypes + 1;
 
-  memoryKK->create_kokkos(k_map, map, n + 1, "dihedral:map");
-  memory->create(setflag, n + 1, "dihedral:setflag");
-  for (int i = 1; i <= n; i++) setflag[i] = 0;
+  memoryKK->create_kokkos(k_map, map, np1, "dihedral:map");
+  memory->create(setflag, np1, "dihedral:setflag");
+  for (int i = 1; i <= np1; i++) setflag[i] = 0;
 
   k_ndihedrallist = DAT::tdual_int_1d("dihedral:ndihedrallist", nstyles);
 }
diff --git a/src/KOKKOS/improper_hybrid_kokkos.cpp b/src/KOKKOS/improper_hybrid_kokkos.cpp
index 4d571b3eae..1384d8648d 100644
--- a/src/KOKKOS/improper_hybrid_kokkos.cpp
+++ b/src/KOKKOS/improper_hybrid_kokkos.cpp
@@ -156,11 +156,11 @@ void ImproperHybridKokkos::compute(int eflag, int vflag)
 void ImproperHybridKokkos::allocate()
 {
   allocated = 1;
-  int n = atom->nimpropertypes;
+  int np1 = atom->nimpropertypes + 1;
 
-  memoryKK->create_kokkos(k_map, map, n + 1, "improper:map");
-  memory->create(setflag, n + 1, "improper:setflag");
-  for (int i = 1; i <= n; i++) setflag[i] = 0;
+  memoryKK->create_kokkos(k_map, map, np1, "improper:map");
+  memory->create(setflag, np1, "improper:setflag");
+  for (int i = 1; i <= np1; i++) setflag[i] = 0;
 
   k_nimproperlist = DAT::tdual_int_1d("improper:nimproperlist", nstyles);
 }

From d0e5640a75c0659d818d47c0bf80c0a327eb8d74 Mon Sep 17 00:00:00 2001
From: "Megan J. McCarthy" <megmcca@sandia.gov>
Date: Mon, 8 Jul 2024 05:05:36 -0600
Subject: [PATCH 055/169] add cvflag check, update mem usage

---
 src/KOKKOS/angle_hybrid_kokkos.cpp    | 10 +++++++++-
 src/KOKKOS/dihedral_hybrid_kokkos.cpp | 10 +++++++++-
 src/KOKKOS/improper_hybrid_kokkos.cpp | 10 +++++++++-
 3 files changed, 27 insertions(+), 3 deletions(-)

diff --git a/src/KOKKOS/angle_hybrid_kokkos.cpp b/src/KOKKOS/angle_hybrid_kokkos.cpp
index 4f2e26746c..ffcc20538f 100644
--- a/src/KOKKOS/angle_hybrid_kokkos.cpp
+++ b/src/KOKKOS/angle_hybrid_kokkos.cpp
@@ -141,6 +141,13 @@ void AngleHybridKokkos::compute(int eflag, int vflag)
       for (int i = 0; i < n; i++)
         for (int j = 0; j < 6; j++) vatom[i][j] += vatom_substyle[i][j];
     }
+    if (cvflag_atom) {
+      int n = atom->nlocal;
+      if (force->newton_bond) n += atom->nghost;
+      double **cvatom_substyle = styles[m]->cvatom;
+      for (int i = 0; i < n; i++)
+        for (int j = 0; j < 9; j++) cvatom[i][j] += cvatom_substyle[i][j];
+    }
   }
 
   // restore ptrs to original anglelist
@@ -209,7 +216,8 @@ double AngleHybridKokkos::memory_usage()
 {
   double bytes = (double) maxeatom * sizeof(double);
   bytes += (double) maxvatom * 6 * sizeof(double);
-  for (int m = 0; m < nstyles; m++) bytes += (double) maxangle_all * 3 * sizeof(int);
+  bytes += (double) maxcvatom * 9 * sizeof(double);
+  for (int m = 0; m < nstyles; m++) bytes += (double) maxangle_all * 4 * sizeof(int);
   for (int m = 0; m < nstyles; m++)
     if (styles[m]) bytes += styles[m]->memory_usage();
   return bytes;
diff --git a/src/KOKKOS/dihedral_hybrid_kokkos.cpp b/src/KOKKOS/dihedral_hybrid_kokkos.cpp
index 4570f316a4..5e7c9ac8b8 100644
--- a/src/KOKKOS/dihedral_hybrid_kokkos.cpp
+++ b/src/KOKKOS/dihedral_hybrid_kokkos.cpp
@@ -142,6 +142,13 @@ void DihedralHybridKokkos::compute(int eflag, int vflag)
       for (int i = 0; i < n; i++)
         for (int j = 0; j < 6; j++) vatom[i][j] += vatom_substyle[i][j];
     }
+    if (cvflag_atom) {
+      int n = atom->nlocal;
+      if (force->newton_bond) n += atom->nghost;
+      double **cvatom_substyle = styles[m]->cvatom;
+      for (int i = 0; i < n; i++)
+        for (int j = 0; j < 9; j++) cvatom[i][j] += cvatom_substyle[i][j];
+    }
   }
 
   // restore ptrs to original dihedrallist
@@ -210,7 +217,8 @@ double DihedralHybridKokkos::memory_usage()
 {
   double bytes = (double) maxeatom * sizeof(double);
   bytes += (double) maxvatom * 6 * sizeof(double);
-  for (int m = 0; m < nstyles; m++) bytes += (double) maxdihedral_all * 3 * sizeof(int);
+  bytes += (double) maxcvatom * 9 * sizeof(double);
+  for (int m = 0; m < nstyles; m++) bytes += (double) maxdihedral_all * 5 * sizeof(int);
   for (int m = 0; m < nstyles; m++)
     if (styles[m]) bytes += styles[m]->memory_usage();
   return bytes;
diff --git a/src/KOKKOS/improper_hybrid_kokkos.cpp b/src/KOKKOS/improper_hybrid_kokkos.cpp
index 1384d8648d..3d4790c818 100644
--- a/src/KOKKOS/improper_hybrid_kokkos.cpp
+++ b/src/KOKKOS/improper_hybrid_kokkos.cpp
@@ -143,6 +143,13 @@ void ImproperHybridKokkos::compute(int eflag, int vflag)
       for (int i = 0; i < n; i++)
         for (int j = 0; j < 6; j++) vatom[i][j] += vatom_substyle[i][j];
     }
+    if (cvflag_atom) {
+      int n = atom->nlocal;
+      if (force->newton_bond) n += atom->nghost;
+      double **cvatom_substyle = styles[m]->cvatom;
+      for (int i = 0; i < n; i++)
+        for (int j = 0; j < 9; j++) cvatom[i][j] += cvatom_substyle[i][j];
+    }
   }
 
   // restore ptrs to original improperlist
@@ -211,7 +218,8 @@ double ImproperHybridKokkos::memory_usage()
 {
   double bytes = (double) maxeatom * sizeof(double);
   bytes += (double) maxvatom * 6 * sizeof(double);
-  for (int m = 0; m < nstyles; m++) bytes += (double) maximproper_all * 3 * sizeof(int);
+  bytes += (double) maxcvatom * 9 * sizeof(double);
+  for (int m = 0; m < nstyles; m++) bytes += (double) maximproper_all * 5 * sizeof(int);
   for (int m = 0; m < nstyles; m++)
     if (styles[m]) bytes += styles[m]->memory_usage();
   return bytes;

From d274989843c3d4c7ed80a5cd37585ba47a713cc7 Mon Sep 17 00:00:00 2001
From: "Megan J. McCarthy" <megmcca@sandia.gov>
Date: Tue, 16 Jul 2024 11:11:31 -0600
Subject: [PATCH 056/169] update indices

---
 src/KOKKOS/angle_hybrid_kokkos.cpp    | 4 ++--
 src/KOKKOS/dihedral_hybrid_kokkos.cpp | 4 ++--
 src/KOKKOS/improper_hybrid_kokkos.cpp | 4 ++--
 3 files changed, 6 insertions(+), 6 deletions(-)

diff --git a/src/KOKKOS/angle_hybrid_kokkos.cpp b/src/KOKKOS/angle_hybrid_kokkos.cpp
index ffcc20538f..5146a061b2 100644
--- a/src/KOKKOS/angle_hybrid_kokkos.cpp
+++ b/src/KOKKOS/angle_hybrid_kokkos.cpp
@@ -75,7 +75,7 @@ void AngleHybridKokkos::compute(int eflag, int vflag)
     auto d_map = k_map.d_view;
 
     Kokkos::parallel_for(nanglelist_orig,LAMMPS_LAMBDA(int i) {
-      const int m = d_map[d_anglelist_orig(i,2)];
+      const int m = d_map[d_anglelist_orig(i,3)];
       if (m >= 0) Kokkos::atomic_increment(&d_nanglelist[m]);
     });
 
@@ -94,7 +94,7 @@ void AngleHybridKokkos::compute(int eflag, int vflag)
     Kokkos::deep_copy(d_nanglelist,0);
 
     Kokkos::parallel_for(nanglelist_orig,LAMMPS_LAMBDA(int i) {
-      const int m = d_map[d_anglelist_orig(i,2)];
+      const int m = d_map[d_anglelist_orig(i,3)];
       if (m < 0) return;
       const int n = Kokkos::atomic_fetch_add(&d_nanglelist[m],1);
       d_anglelist(m,n,0) = d_anglelist_orig(i,0);
diff --git a/src/KOKKOS/dihedral_hybrid_kokkos.cpp b/src/KOKKOS/dihedral_hybrid_kokkos.cpp
index 5e7c9ac8b8..3b99b6278a 100644
--- a/src/KOKKOS/dihedral_hybrid_kokkos.cpp
+++ b/src/KOKKOS/dihedral_hybrid_kokkos.cpp
@@ -75,7 +75,7 @@ void DihedralHybridKokkos::compute(int eflag, int vflag)
     auto d_map = k_map.d_view;
 
     Kokkos::parallel_for(ndihedrallist_orig,LAMMPS_LAMBDA(int i) {
-      const int m = d_map[d_dihedrallist_orig(i,2)];
+      const int m = d_map[d_dihedrallist_orig(i,4)];
       if (m >= 0) Kokkos::atomic_increment(&d_ndihedrallist[m]);
     });
 
@@ -94,7 +94,7 @@ void DihedralHybridKokkos::compute(int eflag, int vflag)
     Kokkos::deep_copy(d_ndihedrallist,0);
 
     Kokkos::parallel_for(ndihedrallist_orig,LAMMPS_LAMBDA(int i) {
-      const int m = d_map[d_dihedrallist_orig(i,2)];
+      const int m = d_map[d_dihedrallist_orig(i,4)];
       if (m < 0) return;
       const int n = Kokkos::atomic_fetch_add(&d_ndihedrallist[m],1);
       d_dihedrallist(m,n,0) = d_dihedrallist_orig(i,0);
diff --git a/src/KOKKOS/improper_hybrid_kokkos.cpp b/src/KOKKOS/improper_hybrid_kokkos.cpp
index 3d4790c818..a1f4be9b4b 100644
--- a/src/KOKKOS/improper_hybrid_kokkos.cpp
+++ b/src/KOKKOS/improper_hybrid_kokkos.cpp
@@ -76,7 +76,7 @@ void ImproperHybridKokkos::compute(int eflag, int vflag)
     auto d_map = k_map.d_view;
 
     Kokkos::parallel_for(nimproperlist_orig,LAMMPS_LAMBDA(int i) {
-      const int m = d_map[d_improperlist_orig(i,2)];
+      const int m = d_map[d_improperlist_orig(i,4)];
       if (m >= 0) Kokkos::atomic_increment(&d_nimproperlist[m]);
     });
 
@@ -95,7 +95,7 @@ void ImproperHybridKokkos::compute(int eflag, int vflag)
     Kokkos::deep_copy(d_nimproperlist,0);
 
     Kokkos::parallel_for(nimproperlist_orig,LAMMPS_LAMBDA(int i) {
-      const int m = d_map[d_improperlist_orig(i,2)];
+      const int m = d_map[d_improperlist_orig(i,4)];
       if (m < 0) return;
       const int n = Kokkos::atomic_fetch_add(&d_nimproperlist[m],1);
       d_improperlist(m,n,0) = d_improperlist_orig(i,0);

From a5299b48d97bd93123068ad0d5ef87580b2939aa Mon Sep 17 00:00:00 2001
From: "Megan J. McCarthy" <megmcca@sandia.gov>
Date: Tue, 16 Jul 2024 12:33:49 -0600
Subject: [PATCH 057/169] update view size

---
 src/KOKKOS/angle_hybrid_kokkos.cpp    | 2 +-
 src/KOKKOS/dihedral_hybrid_kokkos.cpp | 2 +-
 src/KOKKOS/improper_hybrid_kokkos.cpp | 2 +-
 3 files changed, 3 insertions(+), 3 deletions(-)

diff --git a/src/KOKKOS/angle_hybrid_kokkos.cpp b/src/KOKKOS/angle_hybrid_kokkos.cpp
index 5146a061b2..e2d52a2992 100644
--- a/src/KOKKOS/angle_hybrid_kokkos.cpp
+++ b/src/KOKKOS/angle_hybrid_kokkos.cpp
@@ -88,7 +88,7 @@ void AngleHybridKokkos::compute(int eflag, int vflag)
         maxangle_all = h_nanglelist[m] + EXTRA;
 
     if (k_anglelist.d_view.extent(1) < maxangle_all)
-      MemKK::realloc_kokkos(k_anglelist, "angle_hybrid:anglelist", nstyles, maxangle_all, 3);
+      MemKK::realloc_kokkos(k_anglelist, "angle_hybrid:anglelist", nstyles, maxangle_all, 4);
     auto d_anglelist = k_anglelist.d_view;
 
     Kokkos::deep_copy(d_nanglelist,0);
diff --git a/src/KOKKOS/dihedral_hybrid_kokkos.cpp b/src/KOKKOS/dihedral_hybrid_kokkos.cpp
index 3b99b6278a..22a965a4e6 100644
--- a/src/KOKKOS/dihedral_hybrid_kokkos.cpp
+++ b/src/KOKKOS/dihedral_hybrid_kokkos.cpp
@@ -88,7 +88,7 @@ void DihedralHybridKokkos::compute(int eflag, int vflag)
         maxdihedral_all = h_ndihedrallist[m] + EXTRA;
 
     if (k_dihedrallist.d_view.extent(1) < maxdihedral_all)
-      MemKK::realloc_kokkos(k_dihedrallist, "dihedral_hybrid:dihedrallist", nstyles, maxdihedral_all, 3);
+      MemKK::realloc_kokkos(k_dihedrallist, "dihedral_hybrid:dihedrallist", nstyles, maxdihedral_all, 5);
     auto d_dihedrallist = k_dihedrallist.d_view;
 
     Kokkos::deep_copy(d_ndihedrallist,0);
diff --git a/src/KOKKOS/improper_hybrid_kokkos.cpp b/src/KOKKOS/improper_hybrid_kokkos.cpp
index a1f4be9b4b..016b29ea24 100644
--- a/src/KOKKOS/improper_hybrid_kokkos.cpp
+++ b/src/KOKKOS/improper_hybrid_kokkos.cpp
@@ -89,7 +89,7 @@ void ImproperHybridKokkos::compute(int eflag, int vflag)
         maximproper_all = h_nimproperlist[m] + EXTRA;
 
     if (k_improperlist.d_view.extent(1) < maximproper_all)
-      MemKK::realloc_kokkos(k_improperlist, "improper_hybrid:improperlist", nstyles, maximproper_all, 3);
+      MemKK::realloc_kokkos(k_improperlist, "improper_hybrid:improperlist", nstyles, maximproper_all, 5);
     auto d_improperlist = k_improperlist.d_view;
 
     Kokkos::deep_copy(d_nimproperlist,0);

From ccfdb4aee4458e207eed57226c92891d2dd001fc Mon Sep 17 00:00:00 2001
From: alphataubio <alphataubio@gmail.com>
Date: Tue, 16 Jul 2024 19:45:47 -0400
Subject: [PATCH 058/169] 
 https://matsci.org/t/a-few-kokkos-development-questions/56598

---
 src/KOKKOS/angle_spica_kokkos.cpp | 12 ++++++++----
 1 file changed, 8 insertions(+), 4 deletions(-)

diff --git a/src/KOKKOS/angle_spica_kokkos.cpp b/src/KOKKOS/angle_spica_kokkos.cpp
index 0e89c13967..6c8c8b8aba 100644
--- a/src/KOKKOS/angle_spica_kokkos.cpp
+++ b/src/KOKKOS/angle_spica_kokkos.cpp
@@ -87,7 +87,6 @@ void AngleSPICAKokkos<DeviceType>::compute(int eflag_in, int vflag_in)
     d_vatom = k_vatom.template view<DeviceType>();
   }
 
-  atomKK->sync(execution_space,datamask_read);
   k_k.template sync<DeviceType>();
   k_theta0.template sync<DeviceType>();
   k_repscale.template sync<DeviceType>();
@@ -99,15 +98,20 @@ void AngleSPICAKokkos<DeviceType>::compute(int eflag_in, int vflag_in)
   k_rminsq.template sync<DeviceType>();
   k_emin.template sync<DeviceType>();
 
-  if (eflag || vflag) atomKK->modified(execution_space,datamask_modify);
-  else atomKK->modified(execution_space,F_MASK);
+
+  // "It has to do with overlapping host/device in verlet_kokkos.cpp. For this reason, all topology styles (bond, angle, etc.) must set DATAMASK_READ, DATAMASK_MODIFY in the constructor and must not use atomKK->sync/modified. This is a gotcha that needed to be better documented."
+  // https://matsci.org/t/a-few-kokkos-development-questions/56598
+  //
+  // atomKK->sync(execution_space,datamask_read);
+  // if (eflag || vflag) atomKK->modified(execution_space,datamask_modify);
+  // else atomKK->modified(execution_space,F_MASK);
+  //atomKK->k_type.template sync<DeviceType>();
 
   x = atomKK->k_x.template view<DeviceType>();
   f = atomKK->k_f.template view<DeviceType>();
   neighborKK->k_anglelist.template sync<DeviceType>();
   anglelist = neighborKK->k_anglelist.template view<DeviceType>();
   int nanglelist = neighborKK->nanglelist;
-  atomKK->k_type.template sync<DeviceType>();
   d_type = atomKK->k_type.template view<DeviceType>();
   nlocal = atom->nlocal;
   newton_bond = force->newton_bond;

From 99ec87dddc616fb53e272cc9f1a1a0134d64b778 Mon Sep 17 00:00:00 2001
From: alphataubio <alphataubio@gmail.com>
Date: Wed, 17 Jul 2024 01:16:37 -0400
Subject: [PATCH 059/169] Update pair_lj_spica_coul_long.cpp

---
 src/CG-SPICA/pair_lj_spica_coul_long.cpp | 2 +-
 1 file changed, 1 insertion(+), 1 deletion(-)

diff --git a/src/CG-SPICA/pair_lj_spica_coul_long.cpp b/src/CG-SPICA/pair_lj_spica_coul_long.cpp
index ed6cb17e7c..176c076da9 100644
--- a/src/CG-SPICA/pair_lj_spica_coul_long.cpp
+++ b/src/CG-SPICA/pair_lj_spica_coul_long.cpp
@@ -358,7 +358,7 @@ void PairLJSPICACoulLong::coeff(int narg, char **arg)
 
 void PairLJSPICACoulLong::init_style()
 {
-  if (!atom->q_flag) error->all(FLERR, "Pair style lj/cut/coul/long requires atom attribute q");
+  if (!atom->q_flag) error->all(FLERR, "Pair style lj/spica/coul/long requires atom attribute q");
 
   neighbor->add_request(this);
 

From 992987eb6ab3ea5e2742d8ed876768e7d81cf3c2 Mon Sep 17 00:00:00 2001
From: alphataubio <alphataubio@gmail.com>
Date: Thu, 18 Jul 2024 00:27:35 -0400
Subject: [PATCH 060/169] fix formatting to make diff easier

---
 .../pair_lj_charmmfsw_coul_long_kokkos.h      | 27 ++++++++-----------
 src/KOKKOS/pair_lj_spica_coul_long_kokkos.h   | 17 ++++--------
 2 files changed, 16 insertions(+), 28 deletions(-)

diff --git a/src/KOKKOS/pair_lj_charmmfsw_coul_long_kokkos.h b/src/KOKKOS/pair_lj_charmmfsw_coul_long_kokkos.h
index 7533f40dbc..df5c70298a 100644
--- a/src/KOKKOS/pair_lj_charmmfsw_coul_long_kokkos.h
+++ b/src/KOKKOS/pair_lj_charmmfsw_coul_long_kokkos.h
@@ -48,30 +48,25 @@ class PairLJCharmmfswCoulLongKokkos : public PairLJCharmmfswCoulLong {
  protected:
   template<bool STACKPARAMS, class Specialisation>
   KOKKOS_INLINE_FUNCTION
-  F_FLOAT compute_fpair(const F_FLOAT& rsq, const int& i, const int&j,
-                        const int& itype, const int& jtype) const;
+  F_FLOAT compute_fpair(const F_FLOAT& rsq, const int& i, const int& j, const int& itype, const int& jtype) const;
 
   template<bool STACKPARAMS, class Specialisation>
   KOKKOS_INLINE_FUNCTION
-  F_FLOAT compute_fcoul(const F_FLOAT& rsq, const int& i, const int&j, const int& itype,
+  F_FLOAT compute_evdwl(const F_FLOAT& rsq, const int& i, const int& j, const int& itype, const int& jtype) const;
+
+  template<bool STACKPARAMS, class Specialisation>
+  KOKKOS_INLINE_FUNCTION
+  F_FLOAT compute_fcoul(const F_FLOAT& rsq, const int& i, const int& j, const int& itype,
                         const int& jtype, const F_FLOAT& factor_coul, const F_FLOAT& qtmp) const;
 
   template<bool STACKPARAMS, class Specialisation>
   KOKKOS_INLINE_FUNCTION
-  F_FLOAT compute_evdwl(const F_FLOAT& rsq, const int& i, const int&j,
-                        const int& itype, const int& jtype) const;
-
-  template<bool STACKPARAMS, class Specialisation>
-  KOKKOS_INLINE_FUNCTION
-  F_FLOAT compute_ecoul(const F_FLOAT& rsq, const int& i, const int&j,
-                        const int& itype, const int& jtype, const F_FLOAT& factor_coul, const F_FLOAT& qtmp) const;
+  F_FLOAT compute_ecoul(const F_FLOAT& rsq, const int& i, const int& j, const int& itype,
+                        const int& jtype, const F_FLOAT& factor_coul, const F_FLOAT& qtmp) const;
 
   Kokkos::DualView<params_lj_coul**,Kokkos::LayoutRight,DeviceType> k_params;
-  typename Kokkos::DualView<params_lj_coul**,
-    Kokkos::LayoutRight,DeviceType>::t_dev_const_um params;
-  // hardwired to space for 12 atom types
-  params_lj_coul m_params[MAX_TYPES_STACKPARAMS+1][MAX_TYPES_STACKPARAMS+1];
-
+  typename Kokkos::DualView<params_lj_coul**,Kokkos::LayoutRight,DeviceType>::t_dev_const_um params;
+  params_lj_coul m_params[MAX_TYPES_STACKPARAMS+1][MAX_TYPES_STACKPARAMS+1];  // hardwired to space for 12 atom types
   F_FLOAT m_cutsq[MAX_TYPES_STACKPARAMS+1][MAX_TYPES_STACKPARAMS+1];
   F_FLOAT m_cut_ljsq[MAX_TYPES_STACKPARAMS+1][MAX_TYPES_STACKPARAMS+1];
   F_FLOAT m_cut_coulsq[MAX_TYPES_STACKPARAMS+1][MAX_TYPES_STACKPARAMS+1];
@@ -100,8 +95,8 @@ class PairLJCharmmfswCoulLongKokkos : public PairLJCharmmfswCoulLong {
   int neighflag;
   int nlocal,nall,eflag,vflag;
 
-  double special_coul[4];
   double special_lj[4];
+  double special_coul[4];
   double qqrd2e;
 
   void allocate() override;
diff --git a/src/KOKKOS/pair_lj_spica_coul_long_kokkos.h b/src/KOKKOS/pair_lj_spica_coul_long_kokkos.h
index 02c5d58599..d7a20a3c49 100644
--- a/src/KOKKOS/pair_lj_spica_coul_long_kokkos.h
+++ b/src/KOKKOS/pair_lj_spica_coul_long_kokkos.h
@@ -44,7 +44,6 @@ class PairLJSPICACoulLongKokkos : public PairLJSPICACoulLong {
 
   void compute(int, int) override;
 
-  void settings(int, char **) override;
   void init_tables(double cut_coul, double *cut_respa) override;
   void init_style() override;
   double init_one(int, int) override;
@@ -61,32 +60,26 @@ class PairLJSPICACoulLongKokkos : public PairLJSPICACoulLong {
  protected:
   template<bool STACKPARAMS, class Specialisation>
   KOKKOS_INLINE_FUNCTION
-  F_FLOAT compute_fpair(const F_FLOAT& rsq, const int& i, const int&j, const int& itype, const int& jtype) const;
+  F_FLOAT compute_fpair(const F_FLOAT& rsq, const int& i, const int& j, const int& itype, const int& jtype) const;
 
   template<bool STACKPARAMS, class Specialisation>
   KOKKOS_INLINE_FUNCTION
-  F_FLOAT compute_evdwl(const F_FLOAT& rsq, const int& i, const int&j, const int& itype, const int& jtype) const;
-
-  //template<bool STACKPARAMS, class Specialisation>
-  //KOKKOS_INLINE_FUNCTION
-  //F_FLOAT compute_ecoul(const F_FLOAT& /*rsq*/, const int& /*i*/, const int& /*j*/,
-  //                      const int& /*itype*/, const int& /*jtype*/) const { return 0; }
+  F_FLOAT compute_evdwl(const F_FLOAT& rsq, const int& i, const int& j, const int& itype, const int& jtype) const;
 
   template<bool STACKPARAMS, class Specialisation>
   KOKKOS_INLINE_FUNCTION
-  F_FLOAT compute_fcoul(const F_FLOAT& rsq, const int& i, const int&j, const int& itype,
+  F_FLOAT compute_fcoul(const F_FLOAT& rsq, const int& i, const int& j, const int& itype,
                         const int& jtype, const F_FLOAT& factor_coul, const F_FLOAT& qtmp) const;
 
   template<bool STACKPARAMS, class Specialisation>
   KOKKOS_INLINE_FUNCTION
-  F_FLOAT compute_ecoul(const F_FLOAT& rsq, const int& i, const int&j,
-                        const int& itype, const int& jtype, const F_FLOAT& factor_coul, const F_FLOAT& qtmp) const;
+  F_FLOAT compute_ecoul(const F_FLOAT& rsq, const int& i, const int& j, const int& itype,
+                        const int& jtype, const F_FLOAT& factor_coul, const F_FLOAT& qtmp) const;
 
   Kokkos::DualView<params_lj_coul**,Kokkos::LayoutRight,DeviceType> k_params;
   typename Kokkos::DualView<params_lj_coul**,Kokkos::LayoutRight,DeviceType>::t_dev_const_um params;
   params_lj_coul m_params[MAX_TYPES_STACKPARAMS+1][MAX_TYPES_STACKPARAMS+1];  // hardwired to space for 12 atom types
   F_FLOAT m_cutsq[MAX_TYPES_STACKPARAMS+1][MAX_TYPES_STACKPARAMS+1];
-  F_FLOAT m_cut_lj[MAX_TYPES_STACKPARAMS+1][MAX_TYPES_STACKPARAMS+1];
   F_FLOAT m_cut_ljsq[MAX_TYPES_STACKPARAMS+1][MAX_TYPES_STACKPARAMS+1];
   F_FLOAT m_cut_coulsq[MAX_TYPES_STACKPARAMS+1][MAX_TYPES_STACKPARAMS+1];
   typename AT::t_x_array_randomread x;

From 23f37e6f63a685f847e39c3c4cc6777768a9e17d Mon Sep 17 00:00:00 2001
From: alphataubio <alphataubio@gmail.com>
Date: Thu, 18 Jul 2024 03:53:44 -0400
Subject: [PATCH 061/169] minor fixes

---
 src/KOKKOS/angle_spica_kokkos.cpp             |  3 ---
 .../pair_lj_charmmfsw_coul_long_kokkos.cpp    |  2 +-
 src/KOKKOS/pair_lj_spica_coul_long_kokkos.cpp | 27 ++-----------------
 src/KOKKOS/pair_lj_spica_coul_long_kokkos.h   | 12 ++++-----
 4 files changed, 9 insertions(+), 35 deletions(-)

diff --git a/src/KOKKOS/angle_spica_kokkos.cpp b/src/KOKKOS/angle_spica_kokkos.cpp
index 6c8c8b8aba..05da415f32 100644
--- a/src/KOKKOS/angle_spica_kokkos.cpp
+++ b/src/KOKKOS/angle_spica_kokkos.cpp
@@ -417,9 +417,6 @@ void AngleSPICAKokkos<DeviceType>::coeff(int narg, char **arg)
   k_theta0.template modify<LMPHostType>();
   k_repscale.template modify<LMPHostType>();
   k_setflag.template modify<LMPHostType>();
-
-  Kokkos::printf("*** AngleSPICAKokkos<DeviceType>::coeff\n");
-
 }
 
 /* ----------------------------------------------------------------------
diff --git a/src/KOKKOS/pair_lj_charmmfsw_coul_long_kokkos.cpp b/src/KOKKOS/pair_lj_charmmfsw_coul_long_kokkos.cpp
index 23247bf20d..1c769e82a6 100644
--- a/src/KOKKOS/pair_lj_charmmfsw_coul_long_kokkos.cpp
+++ b/src/KOKKOS/pair_lj_charmmfsw_coul_long_kokkos.cpp
@@ -13,7 +13,7 @@
 ------------------------------------------------------------------------- */
 
 /* ----------------------------------------------------------------------
-   Contributing author: Mitch Murphy (alphataubio)
+   Contributing author: Mitch Murphy (alphataubio@gmail.com)
 
    Based on serial kspace lj-fsw sections (force-switched) provided by
    Robert Meissner and Lucio Colombi Ciacchi of Bremen University, Germany,
diff --git a/src/KOKKOS/pair_lj_spica_coul_long_kokkos.cpp b/src/KOKKOS/pair_lj_spica_coul_long_kokkos.cpp
index a205218a82..c0861e2c77 100644
--- a/src/KOKKOS/pair_lj_spica_coul_long_kokkos.cpp
+++ b/src/KOKKOS/pair_lj_spica_coul_long_kokkos.cpp
@@ -65,8 +65,6 @@ PairLJSPICACoulLongKokkos<DeviceType>::~PairLJSPICACoulLongKokkos()
     memoryKK->destroy_kokkos(k_eatom,eatom);
     memoryKK->destroy_kokkos(k_vatom,vatom);
     memoryKK->destroy_kokkos(k_cutsq,cutsq);
-    //memoryKK->destroy_kokkos(k_cut_lj,cut_lj);
-    //memoryKK->destroy_kokkos(k_cut_ljsq,cut_ljsq);
   }
 }
 
@@ -311,26 +309,10 @@ void PairLJSPICACoulLongKokkos<DeviceType>::allocate()
   memoryKK->create_kokkos(k_cutsq,cutsq,n+1,n+1,"pair:cutsq");
   d_cutsq = k_cutsq.template view<DeviceType>();
 
-  //d_cut_lj = typename AT::t_ffloat_2d("pair:cut_lj",n+1,n+1);
-  //d_cut_ljsq = typename AT::t_ffloat_2d("pair:cut_ljsq",n+1,n+1);
-  //d_cut_coulsq = typename AT::t_ffloat_2d("pair:cut_coulsq",n+1,n+1);
-
-  k_params = Kokkos::DualView<params_lj_coul**,Kokkos::LayoutRight,DeviceType>("PairLJSPICACoulLong::params",n+1,n+1);
+  k_params = Kokkos::DualView<params_lj_spica_coul**,Kokkos::LayoutRight,DeviceType>("PairLJSPICACoulLong::params",n+1,n+1);
   params = k_params.template view<DeviceType>();
 }
 
-/* ----------------------------------------------------------------------
-   global settings
-------------------------------------------------------------------------- */
-
-template<class DeviceType>
-void PairLJSPICACoulLongKokkos<DeviceType>::settings(int narg, char **arg)
-{
-  if (narg > 2) error->all(FLERR,"Illegal pair_style command");
-
-  PairLJSPICACoulLong::settings(1,arg);
-}
-
 /* ----------------------------------------------------------------------
    init tables
 ------------------------------------------------------------------------- */
@@ -447,9 +429,6 @@ void PairLJSPICACoulLongKokkos<DeviceType>::init_style()
 {
   PairLJSPICACoulLong::init_style();
 
-  //Kokkos::deep_copy(d_cut_ljsq,cut_ljsq);
-  Kokkos::deep_copy(d_cut_coulsq,cut_coulsq);
-
   // error if rRESPA with inner levels
 
   if (update->whichflag == 1 && utils::strmatch(update->integrate_style,"^respa")) {
@@ -484,16 +463,14 @@ double PairLJSPICACoulLongKokkos<DeviceType>::init_one(int i, int j)
   k_params.h_view(i,j).lj3 = lj3[i][j];
   k_params.h_view(i,j).lj4 = lj4[i][j];
   k_params.h_view(i,j).offset = offset[i][j];
-  //k_params.h_view(i,j).cutsq = cutone*cutone;
-  //k_params.h_view(i,j).cut_lj = cut_lj[i][j];
   k_params.h_view(i,j).cut_ljsq = cut_ljsq[i][j];
   k_params.h_view(i,j).cut_coulsq = cut_coulsq;
   k_params.h_view(i,j).lj_type = lj_type[i][j];
   k_params.h_view(j,i) = k_params.h_view(i,j);
+  
   if (i<MAX_TYPES_STACKPARAMS+1 && j<MAX_TYPES_STACKPARAMS+1) {
     m_params[i][j] = m_params[j][i] = k_params.h_view(i,j);
     m_cutsq[j][i] = m_cutsq[i][j] = cutone*cutone;
-    m_cut_lj[j][i] = m_cut_lj[i][j] = cut_lj[i][j];
     m_cut_ljsq[j][i] = m_cut_ljsq[i][j] = cut_ljsq[i][j];
     m_cut_coulsq[j][i] = m_cut_coulsq[i][j] = cut_coulsq;
   }
diff --git a/src/KOKKOS/pair_lj_spica_coul_long_kokkos.h b/src/KOKKOS/pair_lj_spica_coul_long_kokkos.h
index d7a20a3c49..3106f681d1 100644
--- a/src/KOKKOS/pair_lj_spica_coul_long_kokkos.h
+++ b/src/KOKKOS/pair_lj_spica_coul_long_kokkos.h
@@ -48,11 +48,11 @@ class PairLJSPICACoulLongKokkos : public PairLJSPICACoulLong {
   void init_style() override;
   double init_one(int, int) override;
 
-  struct params_lj_coul {
+  struct params_lj_spica_coul {
     KOKKOS_INLINE_FUNCTION
-    params_lj_coul() {cut_ljsq=0;cut_coulsq=0;lj1=0;lj2=0;lj3=0;lj4=0;offset=0;lj_type=0;};
+    params_lj_spica_coul() {cut_ljsq=0;cut_coulsq=0;lj1=0;lj2=0;lj3=0;lj4=0;offset=0;lj_type=0;};
     KOKKOS_INLINE_FUNCTION
-    params_lj_coul(int /*i*/) {cut_ljsq=0;cut_coulsq=0;lj1=0;lj2=0;lj3=0;lj4=0;offset=0;lj_type=0;};
+    params_lj_spica_coul(int /*i*/) {cut_ljsq=0;cut_coulsq=0;lj1=0;lj2=0;lj3=0;lj4=0;offset=0;lj_type=0;};
     F_FLOAT cut_ljsq,cut_coulsq,lj1,lj2,lj3,lj4,offset;
     int lj_type;
   };
@@ -76,9 +76,9 @@ class PairLJSPICACoulLongKokkos : public PairLJSPICACoulLong {
   F_FLOAT compute_ecoul(const F_FLOAT& rsq, const int& i, const int& j, const int& itype,
                         const int& jtype, const F_FLOAT& factor_coul, const F_FLOAT& qtmp) const;
 
-  Kokkos::DualView<params_lj_coul**,Kokkos::LayoutRight,DeviceType> k_params;
-  typename Kokkos::DualView<params_lj_coul**,Kokkos::LayoutRight,DeviceType>::t_dev_const_um params;
-  params_lj_coul m_params[MAX_TYPES_STACKPARAMS+1][MAX_TYPES_STACKPARAMS+1];  // hardwired to space for 12 atom types
+  Kokkos::DualView<params_lj_spica_coul**,Kokkos::LayoutRight,DeviceType> k_params;
+  typename Kokkos::DualView<params_lj_spica_coul**,Kokkos::LayoutRight,DeviceType>::t_dev_const_um params;
+  params_lj_spica_coul m_params[MAX_TYPES_STACKPARAMS+1][MAX_TYPES_STACKPARAMS+1];  // hardwired to space for 12 atom types
   F_FLOAT m_cutsq[MAX_TYPES_STACKPARAMS+1][MAX_TYPES_STACKPARAMS+1];
   F_FLOAT m_cut_ljsq[MAX_TYPES_STACKPARAMS+1][MAX_TYPES_STACKPARAMS+1];
   F_FLOAT m_cut_coulsq[MAX_TYPES_STACKPARAMS+1][MAX_TYPES_STACKPARAMS+1];

From bb005e185843b3b38906ea6ba452162f254265f1 Mon Sep 17 00:00:00 2001
From: alphataubio <alphataubio@gmail.com>
Date: Thu, 18 Jul 2024 04:24:40 -0400
Subject: [PATCH 062/169] k_cut_ljsq and k_cut_coulsq

---
 src/KOKKOS/pair_lj_spica_coul_long_kokkos.cpp | 19 ++++++++++++++++++-
 src/KOKKOS/pair_lj_spica_coul_long_kokkos.h   |  6 ++----
 2 files changed, 20 insertions(+), 5 deletions(-)

diff --git a/src/KOKKOS/pair_lj_spica_coul_long_kokkos.cpp b/src/KOKKOS/pair_lj_spica_coul_long_kokkos.cpp
index c0861e2c77..ba769dc127 100644
--- a/src/KOKKOS/pair_lj_spica_coul_long_kokkos.cpp
+++ b/src/KOKKOS/pair_lj_spica_coul_long_kokkos.cpp
@@ -65,6 +65,8 @@ PairLJSPICACoulLongKokkos<DeviceType>::~PairLJSPICACoulLongKokkos()
     memoryKK->destroy_kokkos(k_eatom,eatom);
     memoryKK->destroy_kokkos(k_vatom,vatom);
     memoryKK->destroy_kokkos(k_cutsq,cutsq);
+    memoryKK->destroy_kokkos(k_cut_ljsq,cut_ljsq);
+    memoryKK->destroy_kokkos(k_cut_coulsq);
   }
 }
 
@@ -95,6 +97,8 @@ void PairLJSPICACoulLongKokkos<DeviceType>::compute(int eflag_in, int vflag_in)
 
   atomKK->sync(execution_space,datamask_read);
   k_cutsq.template sync<DeviceType>();
+  k_cut_ljsq.template sync<DeviceType>();
+  k_cut_coulsq.template sync<DeviceType>();
   k_params.template sync<DeviceType>();
   if (eflag || vflag) atomKK->modified(execution_space,datamask_modify);
   else atomKK->modified(execution_space,F_MASK);
@@ -305,9 +309,17 @@ void PairLJSPICACoulLongKokkos<DeviceType>::allocate()
   PairLJSPICACoulLong::allocate();
 
   int n = atom->ntypes;
+
   memory->destroy(cutsq);
+  memory->destroy(cut_ljsq);
+
   memoryKK->create_kokkos(k_cutsq,cutsq,n+1,n+1,"pair:cutsq");
+  memoryKK->create_kokkos(k_cut_ljsq,cut_ljsq,n+1,n+1,"pair:cut_ljsq");
+  memoryKK->create_kokkos(k_cut_coulsq,n+1,n+1,"pair:cut_coulsq");
+
   d_cutsq = k_cutsq.template view<DeviceType>();
+  d_cut_ljsq = k_cut_ljsq.template view<DeviceType>();
+  d_cut_coulsq = k_cut_coulsq.template view<DeviceType>();
 
   k_params = Kokkos::DualView<params_lj_spica_coul**,Kokkos::LayoutRight,DeviceType>("PairLJSPICACoulLong::params",n+1,n+1);
   params = k_params.template view<DeviceType>();
@@ -467,7 +479,7 @@ double PairLJSPICACoulLongKokkos<DeviceType>::init_one(int i, int j)
   k_params.h_view(i,j).cut_coulsq = cut_coulsq;
   k_params.h_view(i,j).lj_type = lj_type[i][j];
   k_params.h_view(j,i) = k_params.h_view(i,j);
-  
+
   if (i<MAX_TYPES_STACKPARAMS+1 && j<MAX_TYPES_STACKPARAMS+1) {
     m_params[i][j] = m_params[j][i] = k_params.h_view(i,j);
     m_cutsq[j][i] = m_cutsq[i][j] = cutone*cutone;
@@ -476,7 +488,12 @@ double PairLJSPICACoulLongKokkos<DeviceType>::init_one(int i, int j)
   }
 
   k_cutsq.h_view(i,j) = k_cutsq.h_view(j,i) = cutone*cutone;
+  k_cut_ljsq.h_view(i,j) = k_cut_ljsq.h_view(j,i) = cut_ljsq[i][j];
+  k_cut_coulsq.h_view(i,j) = k_cut_coulsq.h_view(j,i) = cut_coulsq;
+
   k_cutsq.template modify<LMPHostType>();
+  k_cut_ljsq.template modify<LMPHostType>();
+  k_cut_coulsq.template modify<LMPHostType>();
   k_params.template modify<LMPHostType>();
 
   return cutone;
diff --git a/src/KOKKOS/pair_lj_spica_coul_long_kokkos.h b/src/KOKKOS/pair_lj_spica_coul_long_kokkos.h
index 3106f681d1..f6b28757a9 100644
--- a/src/KOKKOS/pair_lj_spica_coul_long_kokkos.h
+++ b/src/KOKKOS/pair_lj_spica_coul_long_kokkos.h
@@ -95,10 +95,8 @@ class PairLJSPICACoulLongKokkos : public PairLJSPICACoulLong {
 
   int newton_pair;
 
-  typename AT::tdual_ffloat_2d k_cutsq;
-  typename AT::t_ffloat_2d d_cutsq;
-  typename AT::t_ffloat_2d d_cut_ljsq;
-  typename AT::t_ffloat_2d d_cut_coulsq;
+  typename AT::tdual_ffloat_2d k_cutsq, k_cut_ljsq, k_cut_coulsq;
+  typename AT::t_ffloat_2d d_cutsq, d_cut_ljsq, d_cut_coulsq;
 
   typename AT::t_ffloat_1d_randomread
     d_rtable, d_drtable, d_ftable, d_dftable,

From ce0fd7dcb723e581018b851e075336b21517e5af Mon Sep 17 00:00:00 2001
From: Yifan Li <yifanl0716@gmail.com>
Date: Sat, 20 Jul 2024 22:34:27 -0400
Subject: [PATCH 063/169] initialize lj parameters to 1

---
 src/REPLICA/fix_pimd_langevin.h | 6 +++---
 1 file changed, 3 insertions(+), 3 deletions(-)

diff --git a/src/REPLICA/fix_pimd_langevin.h b/src/REPLICA/fix_pimd_langevin.h
index 869281243f..f23c0d4b1e 100644
--- a/src/REPLICA/fix_pimd_langevin.h
+++ b/src/REPLICA/fix_pimd_langevin.h
@@ -48,9 +48,9 @@ class FixPIMDLangevin : public Fix {
   double inverse_np;                       // 1.0/np
   double temp;                             // temperature
   double hbar;                             // Planck's constant
-  double lj_epsilon, lj_sigma, lj_mass;    // LJ unit energy, length, and mass scales
-  double other_planck;
-  double other_mvv2e;
+  double lj_epsilon = 1, lj_sigma = 1, lj_mass = 1;    // LJ unit energy, length, and mass scales
+  double other_planck = 1;
+  double other_mvv2e = 1;
   double kt;               // k_B * temp
   double beta, beta_np;    // beta = 1./kBT beta_np = 1./kBT/np
   int thermostat;          // NHC or PILE_L

From 49ead6be1010444fcad05c62a48fc20c7f67550d Mon Sep 17 00:00:00 2001
From: Yifan Li <yifanl0716@gmail.com>
Date: Sat, 20 Jul 2024 22:46:06 -0400
Subject: [PATCH 064/169] update doc

---
 doc/src/fix_pimd.rst | 2 +-
 1 file changed, 1 insertion(+), 1 deletion(-)

diff --git a/doc/src/fix_pimd.rst b/doc/src/fix_pimd.rst
index a2e137da25..0c7f763ced 100644
--- a/doc/src/fix_pimd.rst
+++ b/doc/src/fix_pimd.rst
@@ -236,7 +236,7 @@ The keyword *fixcom* specifies whether the center-of-mass of the extended ring-p
 Once *fixcom* is set to be *yes*, the center-of-mass velocity will be distracted from the centroid-mode velocities in each step.
 
 The keyword *lj* should be used if :doc:`lj units <units>` is used for *fix pimd/langevin*. Typically one may want to use
-reduced units to run the simulation, and then convert the results into some physical units (for example, :doc:`metal units <units>`). In this case, the 5 quantities in the physical mass units are needed: epsilon (energy scale), sigma (length scale), mass, Planck's constant, mvv2e (mass * velocity^2 to energy conversion factor). Planck's constant and mvv2e can be found in src/update.cpp. If there is no need to convert reduced units to physical units, set all these five value to 1.
+reduced units to run the simulation, and then convert the results into some physical units (for example, :doc:`metal units <units>`). In this case, the 5 quantities in the physical mass units are needed: epsilon (energy scale), sigma (length scale), mass, Planck's constant, mvv2e (mass * velocity^2 to energy conversion factor). Planck's constant and mvv2e can be found in src/update.cpp. If there is no need to convert reduced units to physical units, you can omit the keyword *lj* and these five values will be set to 1.
 
 The PIMD algorithm in LAMMPS is implemented as a hyper-parallel scheme
 as described in :ref:`Calhoun <Calhoun>`.  In LAMMPS this is done by using

From 9413bb825fa0a4a0e24ead59f55003356dd71958 Mon Sep 17 00:00:00 2001
From: alphataubio <alphataubio@gmail.com>
Date: Sat, 20 Jul 2024 23:25:46 -0400
Subject: [PATCH 065/169] match lj/spica/coul/long as close as possible to
 lj/cut/coul/long

---
 src/KOKKOS/pair_lj_cut_coul_long_kokkos.cpp   |  3 +--
 src/KOKKOS/pair_lj_spica_coul_long_kokkos.cpp | 27 ++++++++-----------
 src/KOKKOS/pair_lj_spica_coul_long_kokkos.h   |  2 +-
 3 files changed, 13 insertions(+), 19 deletions(-)

diff --git a/src/KOKKOS/pair_lj_cut_coul_long_kokkos.cpp b/src/KOKKOS/pair_lj_cut_coul_long_kokkos.cpp
index 5124d40505..f2d22e5cc5 100644
--- a/src/KOKKOS/pair_lj_cut_coul_long_kokkos.cpp
+++ b/src/KOKKOS/pair_lj_cut_coul_long_kokkos.cpp
@@ -76,7 +76,6 @@ void PairLJCutCoulLongKokkos<DeviceType>::compute(int eflag_in, int vflag_in)
 
   ev_init(eflag,vflag,0);
 
-
   // reallocate per-atom arrays if necessary
 
   if (eflag_atom) {
@@ -125,11 +124,11 @@ void PairLJCutCoulLongKokkos<DeviceType>::compute(int eflag_in, int vflag_in)
     ev = pair_compute<PairLJCutCoulLongKokkos<DeviceType>,CoulLongTable<0> >
       (this,(NeighListKokkos<DeviceType>*)list);
 
-
   if (eflag) {
     eng_vdwl += ev.evdwl;
     eng_coul += ev.ecoul;
   }
+
   if (vflag_global) {
     virial[0] += ev.v[0];
     virial[1] += ev.v[1];
diff --git a/src/KOKKOS/pair_lj_spica_coul_long_kokkos.cpp b/src/KOKKOS/pair_lj_spica_coul_long_kokkos.cpp
index ba769dc127..63756ed8de 100644
--- a/src/KOKKOS/pair_lj_spica_coul_long_kokkos.cpp
+++ b/src/KOKKOS/pair_lj_spica_coul_long_kokkos.cpp
@@ -20,12 +20,12 @@
 
 #include "atom_kokkos.h"
 #include "atom_masks.h"
-#include "comm.h"
 #include "error.h"
 #include "ewald_const.h"
 #include "force.h"
 #include "kokkos.h"
 #include "memory_kokkos.h"
+#include "neigh_list.h"
 #include "neigh_request.h"
 #include "neighbor.h"
 #include "respa.h"
@@ -66,7 +66,6 @@ PairLJSPICACoulLongKokkos<DeviceType>::~PairLJSPICACoulLongKokkos()
     memoryKK->destroy_kokkos(k_vatom,vatom);
     memoryKK->destroy_kokkos(k_cutsq,cutsq);
     memoryKK->destroy_kokkos(k_cut_ljsq,cut_ljsq);
-    memoryKK->destroy_kokkos(k_cut_coulsq);
   }
 }
 
@@ -98,7 +97,6 @@ void PairLJSPICACoulLongKokkos<DeviceType>::compute(int eflag_in, int vflag_in)
   atomKK->sync(execution_space,datamask_read);
   k_cutsq.template sync<DeviceType>();
   k_cut_ljsq.template sync<DeviceType>();
-  k_cut_coulsq.template sync<DeviceType>();
   k_params.template sync<DeviceType>();
   if (eflag || vflag) atomKK->modified(execution_space,datamask_modify);
   else atomKK->modified(execution_space,F_MASK);
@@ -106,21 +104,20 @@ void PairLJSPICACoulLongKokkos<DeviceType>::compute(int eflag_in, int vflag_in)
   x = atomKK->k_x.view<DeviceType>();
   c_x = atomKK->k_x.view<DeviceType>();
   f = atomKK->k_f.view<DeviceType>();
+  q = atomKK->k_q.view<DeviceType>();
   type = atomKK->k_type.view<DeviceType>();
   nlocal = atom->nlocal;
   nall = atom->nlocal + atom->nghost;
-  newton_pair = force->newton_pair;
   special_lj[0] = force->special_lj[0];
   special_lj[1] = force->special_lj[1];
   special_lj[2] = force->special_lj[2];
   special_lj[3] = force->special_lj[3];
-
-  q = atomKK->k_q.view<DeviceType>();
   special_coul[0] = force->special_coul[0];
   special_coul[1] = force->special_coul[1];
   special_coul[2] = force->special_coul[2];
   special_coul[3] = force->special_coul[3];
   qqrd2e = force->qqrd2e;
+  newton_pair = force->newton_pair;
 
   // loop over neighbors of my atoms
 
@@ -134,7 +131,7 @@ void PairLJSPICACoulLongKokkos<DeviceType>::compute(int eflag_in, int vflag_in)
     ev = pair_compute<PairLJSPICACoulLongKokkos<DeviceType>,CoulLongTable<0> >
       (this,(NeighListKokkos<DeviceType>*)list);
 
-  if (eflag_global) {
+  if (eflag) {
     eng_vdwl += ev.evdwl;
     eng_coul += ev.ecoul;
   }
@@ -309,17 +306,15 @@ void PairLJSPICACoulLongKokkos<DeviceType>::allocate()
   PairLJSPICACoulLong::allocate();
 
   int n = atom->ntypes;
-
   memory->destroy(cutsq);
-  memory->destroy(cut_ljsq);
-
   memoryKK->create_kokkos(k_cutsq,cutsq,n+1,n+1,"pair:cutsq");
-  memoryKK->create_kokkos(k_cut_ljsq,cut_ljsq,n+1,n+1,"pair:cut_ljsq");
-  memoryKK->create_kokkos(k_cut_coulsq,n+1,n+1,"pair:cut_coulsq");
-
   d_cutsq = k_cutsq.template view<DeviceType>();
+
+  memory->destroy(cut_ljsq);
+  memoryKK->create_kokkos(k_cut_ljsq,cut_ljsq,n+1,n+1,"pair:cut_ljsq");
   d_cut_ljsq = k_cut_ljsq.template view<DeviceType>();
-  d_cut_coulsq = k_cut_coulsq.template view<DeviceType>();
+
+  d_cut_coulsq = typename AT::t_ffloat_2d("pair:cut_coulsq",n+1,n+1);
 
   k_params = Kokkos::DualView<params_lj_spica_coul**,Kokkos::LayoutRight,DeviceType>("PairLJSPICACoulLong::params",n+1,n+1);
   params = k_params.template view<DeviceType>();
@@ -441,6 +436,8 @@ void PairLJSPICACoulLongKokkos<DeviceType>::init_style()
 {
   PairLJSPICACoulLong::init_style();
 
+  Kokkos::deep_copy(d_cut_coulsq,cut_coulsq);
+
   // error if rRESPA with inner levels
 
   if (update->whichflag == 1 && utils::strmatch(update->integrate_style,"^respa")) {
@@ -489,11 +486,9 @@ double PairLJSPICACoulLongKokkos<DeviceType>::init_one(int i, int j)
 
   k_cutsq.h_view(i,j) = k_cutsq.h_view(j,i) = cutone*cutone;
   k_cut_ljsq.h_view(i,j) = k_cut_ljsq.h_view(j,i) = cut_ljsq[i][j];
-  k_cut_coulsq.h_view(i,j) = k_cut_coulsq.h_view(j,i) = cut_coulsq;
 
   k_cutsq.template modify<LMPHostType>();
   k_cut_ljsq.template modify<LMPHostType>();
-  k_cut_coulsq.template modify<LMPHostType>();
   k_params.template modify<LMPHostType>();
 
   return cutone;
diff --git a/src/KOKKOS/pair_lj_spica_coul_long_kokkos.h b/src/KOKKOS/pair_lj_spica_coul_long_kokkos.h
index f6b28757a9..2e5dea9c40 100644
--- a/src/KOKKOS/pair_lj_spica_coul_long_kokkos.h
+++ b/src/KOKKOS/pair_lj_spica_coul_long_kokkos.h
@@ -95,7 +95,7 @@ class PairLJSPICACoulLongKokkos : public PairLJSPICACoulLong {
 
   int newton_pair;
 
-  typename AT::tdual_ffloat_2d k_cutsq, k_cut_ljsq, k_cut_coulsq;
+  typename AT::tdual_ffloat_2d k_cutsq, k_cut_ljsq;
   typename AT::t_ffloat_2d d_cutsq, d_cut_ljsq, d_cut_coulsq;
 
   typename AT::t_ffloat_1d_randomread

From c689cea7d8122673fe3fd0734772ef59a93ec754 Mon Sep 17 00:00:00 2001
From: Yifan Li <yifanl0716@gmail.com>
Date: Sat, 20 Jul 2024 23:48:39 -0400
Subject: [PATCH 066/169] initialize in constructor rather than header

---
 src/REPLICA/fix_pimd_langevin.cpp | 5 +++++
 src/REPLICA/fix_pimd_langevin.h   | 6 +++---
 2 files changed, 8 insertions(+), 3 deletions(-)

diff --git a/src/REPLICA/fix_pimd_langevin.cpp b/src/REPLICA/fix_pimd_langevin.cpp
index c24984f152..04dbcb8a90 100644
--- a/src/REPLICA/fix_pimd_langevin.cpp
+++ b/src/REPLICA/fix_pimd_langevin.cpp
@@ -90,6 +90,11 @@ FixPIMDLangevin::FixPIMDLangevin(LAMMPS *lmp, int narg, char **arg) :
   integrator = OBABO;
   thermostat = PILE_L;
   barostat = BZP;
+  lj_epsilon = 1;
+  lj_sigma = 1;
+  lj_mass = 1;
+  other_planck = 1;
+  other_mvv2e = 1;
   fmass = 1.0;
   np = universe->nworlds;
   inverse_np = 1.0 / np;
diff --git a/src/REPLICA/fix_pimd_langevin.h b/src/REPLICA/fix_pimd_langevin.h
index f23c0d4b1e..869281243f 100644
--- a/src/REPLICA/fix_pimd_langevin.h
+++ b/src/REPLICA/fix_pimd_langevin.h
@@ -48,9 +48,9 @@ class FixPIMDLangevin : public Fix {
   double inverse_np;                       // 1.0/np
   double temp;                             // temperature
   double hbar;                             // Planck's constant
-  double lj_epsilon = 1, lj_sigma = 1, lj_mass = 1;    // LJ unit energy, length, and mass scales
-  double other_planck = 1;
-  double other_mvv2e = 1;
+  double lj_epsilon, lj_sigma, lj_mass;    // LJ unit energy, length, and mass scales
+  double other_planck;
+  double other_mvv2e;
   double kt;               // k_B * temp
   double beta, beta_np;    // beta = 1./kBT beta_np = 1./kBT/np
   int thermostat;          // NHC or PILE_L

From 409e795027a9a166486b4e0aa4575f3f877cb03f Mon Sep 17 00:00:00 2001
From: "Megan J. McCarthy" <megmcca@sandia.gov>
Date: Mon, 22 Jul 2024 10:45:31 -0600
Subject: [PATCH 067/169] remove extra iteration

---
 src/KOKKOS/angle_hybrid_kokkos.cpp    | 2 +-
 src/KOKKOS/dihedral_hybrid_kokkos.cpp | 2 +-
 src/KOKKOS/improper_hybrid_kokkos.cpp | 2 +-
 3 files changed, 3 insertions(+), 3 deletions(-)

diff --git a/src/KOKKOS/angle_hybrid_kokkos.cpp b/src/KOKKOS/angle_hybrid_kokkos.cpp
index e2d52a2992..06b2845545 100644
--- a/src/KOKKOS/angle_hybrid_kokkos.cpp
+++ b/src/KOKKOS/angle_hybrid_kokkos.cpp
@@ -165,7 +165,7 @@ void AngleHybridKokkos::allocate()
 
   memoryKK->create_kokkos(k_map, map, np1, "angle:map");
   memory->create(setflag, np1, "angle:setflag");
-  for (int i = 1; i <= np1; i++) setflag[i] = 0;
+  for (int i = 1; i < np1; i++) setflag[i] = 0;
 
   k_nanglelist = DAT::tdual_int_1d("angle:nanglelist", nstyles);
 }
diff --git a/src/KOKKOS/dihedral_hybrid_kokkos.cpp b/src/KOKKOS/dihedral_hybrid_kokkos.cpp
index 22a965a4e6..88dbeaf13b 100644
--- a/src/KOKKOS/dihedral_hybrid_kokkos.cpp
+++ b/src/KOKKOS/dihedral_hybrid_kokkos.cpp
@@ -166,7 +166,7 @@ void DihedralHybridKokkos::allocate()
 
   memoryKK->create_kokkos(k_map, map, np1, "dihedral:map");
   memory->create(setflag, np1, "dihedral:setflag");
-  for (int i = 1; i <= np1; i++) setflag[i] = 0;
+  for (int i = 1; i < np1; i++) setflag[i] = 0;
 
   k_ndihedrallist = DAT::tdual_int_1d("dihedral:ndihedrallist", nstyles);
 }
diff --git a/src/KOKKOS/improper_hybrid_kokkos.cpp b/src/KOKKOS/improper_hybrid_kokkos.cpp
index 016b29ea24..bfa55978cc 100644
--- a/src/KOKKOS/improper_hybrid_kokkos.cpp
+++ b/src/KOKKOS/improper_hybrid_kokkos.cpp
@@ -167,7 +167,7 @@ void ImproperHybridKokkos::allocate()
 
   memoryKK->create_kokkos(k_map, map, np1, "improper:map");
   memory->create(setflag, np1, "improper:setflag");
-  for (int i = 1; i <= np1; i++) setflag[i] = 0;
+  for (int i = 1; i < np1; i++) setflag[i] = 0;
 
   k_nimproperlist = DAT::tdual_int_1d("improper:nimproperlist", nstyles);
 }

From b551a8197fe3cbff899238994cf06eba25a40ccb Mon Sep 17 00:00:00 2001
From: "Megan J. McCarthy" <megmcca@sandia.gov>
Date: Mon, 22 Jul 2024 10:57:49 -0600
Subject: [PATCH 068/169] remove extra iteration

---
 src/KOKKOS/bond_hybrid_kokkos.cpp | 2 +-
 1 file changed, 1 insertion(+), 1 deletion(-)

diff --git a/src/KOKKOS/bond_hybrid_kokkos.cpp b/src/KOKKOS/bond_hybrid_kokkos.cpp
index 8a391808c9..db247c7100 100644
--- a/src/KOKKOS/bond_hybrid_kokkos.cpp
+++ b/src/KOKKOS/bond_hybrid_kokkos.cpp
@@ -157,7 +157,7 @@ void BondHybridKokkos::allocate()
 
   memoryKK->create_kokkos(k_map, map, np1, "bond:map");
   memory->create(setflag, np1, "bond:setflag");
-  for (int i = 1; i <= np1; i++) setflag[i] = 0;
+  for (int i = 1; i < np1; i++) setflag[i] = 0;
 
   k_nbondlist = DAT::tdual_int_1d("bond:nbondlist", nstyles);
 }

From 8bba2d12ec12dbb065a3db9a029088b10e033c65 Mon Sep 17 00:00:00 2001
From: Stan Moore <stamoor@sandia.gov>
Date: Tue, 23 Jul 2024 17:41:48 -0600
Subject: [PATCH 069/169] Fix bug in GPU/CPU overlap

---
 src/KOKKOS/atom_vec_kokkos.h | 32 +++++---------------------------
 1 file changed, 5 insertions(+), 27 deletions(-)

diff --git a/src/KOKKOS/atom_vec_kokkos.h b/src/KOKKOS/atom_vec_kokkos.h
index 646d9a4840..7030f706b8 100644
--- a/src/KOKKOS/atom_vec_kokkos.h
+++ b/src/KOKKOS/atom_vec_kokkos.h
@@ -141,28 +141,6 @@ class AtomVecKokkos : virtual public AtomVec {
  public:
 
   #ifdef LMP_KOKKOS_GPU
-  template<class ViewType>
-  Kokkos::View<typename ViewType::data_type,
-               typename ViewType::array_layout,
-               LMPPinnedHostType,
-               Kokkos::MemoryTraits<Kokkos::Unmanaged> >
-  create_async_copy(const ViewType& src) {
-    typedef Kokkos::View<typename ViewType::data_type,
-                 typename ViewType::array_layout,
-                 typename std::conditional<
-                   std::is_same_v<typename ViewType::execution_space,LMPDeviceType>,
-                   LMPPinnedHostType,typename ViewType::memory_space>::type,
-                 Kokkos::MemoryTraits<Kokkos::Unmanaged> > mirror_type;
-    if (buffer_size == 0) {
-       buffer = Kokkos::kokkos_malloc<LMPPinnedHostType>(src.span());
-       buffer_size = src.span();
-    } else if (buffer_size < src.span()) {
-       buffer = Kokkos::kokkos_realloc<LMPPinnedHostType>(buffer,src.span());
-       buffer_size = src.span();
-    }
-    return mirror_type(buffer, src.d_view.layout());
-  }
-
   template<class ViewType>
   void perform_async_copy(ViewType& src, unsigned int space) {
     typedef Kokkos::View<typename ViewType::data_type,
@@ -172,11 +150,11 @@ class AtomVecKokkos : virtual public AtomVec {
                    LMPPinnedHostType,typename ViewType::memory_space>::type,
                  Kokkos::MemoryTraits<Kokkos::Unmanaged> > mirror_type;
     if (buffer_size == 0) {
-       buffer = Kokkos::kokkos_malloc<LMPPinnedHostType>(src.span()*sizeof(typename ViewType::value_type));
-       buffer_size = src.span();
-    } else if (buffer_size < src.span()) {
-       buffer = Kokkos::kokkos_realloc<LMPPinnedHostType>(buffer,src.span()*sizeof(typename ViewType::value_type));
-       buffer_size = src.span();
+       buffer_size = src.span()*sizeof(typename ViewType::value_type);
+       buffer = Kokkos::kokkos_malloc<LMPPinnedHostType>(buffer_size);
+    } else if (buffer_size < src.span()*sizeof(typename ViewType::value_type)) {
+       buffer_size = src.span()*sizeof(typename ViewType::value_type);
+       buffer = Kokkos::kokkos_realloc<LMPPinnedHostType>(buffer,buffer_size);
     }
     mirror_type tmp_view((typename ViewType::value_type*)buffer, src.d_view.layout());
 

From ce0e513d8ca4327f8aa6999c5f588ec4dbd0fa01 Mon Sep 17 00:00:00 2001
From: Stan Moore <stamoor@sandia.gov>
Date: Tue, 23 Jul 2024 17:42:23 -0600
Subject: [PATCH 070/169] Remove unused function

---
 src/KOKKOS/atom_kokkos.cpp | 16 ----------------
 src/KOKKOS/atom_kokkos.h   |  1 -
 2 files changed, 17 deletions(-)

diff --git a/src/KOKKOS/atom_kokkos.cpp b/src/KOKKOS/atom_kokkos.cpp
index 6707deddd5..e2ae9ffb19 100644
--- a/src/KOKKOS/atom_kokkos.cpp
+++ b/src/KOKKOS/atom_kokkos.cpp
@@ -276,22 +276,6 @@ void AtomKokkos::sort_device()
  if (domain->triclinic) domain->x2lamda(nlocal);
 }
 
-/* ----------------------------------------------------------------------
-   reallocate memory to the pointer selected by the mask
-------------------------------------------------------------------------- */
-
-void AtomKokkos::grow(unsigned int mask)
-{
-  if (mask & SPECIAL_MASK) {
-    memoryKK->destroy_kokkos(k_special, special);
-    sync(Device, mask);
-    modified(Device, mask);
-    memoryKK->grow_kokkos(k_special, special, nmax, maxspecial, "atom:special");
-    avec->grow_pointers();
-    sync(Host, mask);
-  }
-}
-
 /* ----------------------------------------------------------------------
    add a custom variable with name of type flag = 0/1 for int/double
    assumes name does not already exist
diff --git a/src/KOKKOS/atom_kokkos.h b/src/KOKKOS/atom_kokkos.h
index 8501af2a24..d978a771de 100644
--- a/src/KOKKOS/atom_kokkos.h
+++ b/src/KOKKOS/atom_kokkos.h
@@ -165,7 +165,6 @@ class AtomKokkos : public Atom {
   void modified(const ExecutionSpace space, unsigned int mask);
   void sync_overlapping_device(const ExecutionSpace space, unsigned int mask);
   void sort() override;
-  virtual void grow(unsigned int mask);
   int add_custom(const char *, int, int, int border = 0) override;
   void remove_custom(int, int, int) override;
   void deallocate_topology() override;

From 732786d178e8762e9c3e495f34ce864ab868c78a Mon Sep 17 00:00:00 2001
From: Axel Kohlmeyer <akohlmey@gmail.com>
Date: Wed, 24 Jul 2024 08:57:47 -0400
Subject: [PATCH 071/169] use preferred comparison method

---
 python/lammps/core.py | 2 +-
 1 file changed, 1 insertion(+), 1 deletion(-)

diff --git a/python/lammps/core.py b/python/lammps/core.py
index dbadebe7f2..97bcb5157d 100644
--- a/python/lammps/core.py
+++ b/python/lammps/core.py
@@ -992,7 +992,7 @@ class lammps(object):
       return None
 
     dim = self.extract_pair_dimension(name)
-    if dim == None:
+    if dim is None:
       return None
     elif dim == 0:
       self.lib.lammps_extract_pair.restype = POINTER(c_double)

From 20fb6a427958ac49441b39c33ee211d12db1fafe Mon Sep 17 00:00:00 2001
From: Axel Kohlmeyer <akohlmey@gmail.com>
Date: Wed, 24 Jul 2024 10:21:20 -0400
Subject: [PATCH 072/169] add typelabel support to neigh_modify exclude type

---
 src/neighbor.cpp | 6 +++---
 1 file changed, 3 insertions(+), 3 deletions(-)

diff --git a/src/neighbor.cpp b/src/neighbor.cpp
index a1c8979ca7..d9b97de667 100644
--- a/src/neighbor.cpp
+++ b/src/neighbor.cpp
@@ -1,4 +1,4 @@
- // clang-format off
+// clang-format off
 /* ----------------------------------------------------------------------
    LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
    https://www.lammps.org/, Sandia National Laboratories
@@ -2705,8 +2705,8 @@ void Neighbor::modify_params(int narg, char **arg)
           memory->grow(ex1_type,maxex_type,"neigh:ex1_type");
           memory->grow(ex2_type,maxex_type,"neigh:ex2_type");
         }
-        ex1_type[nex_type] = utils::inumeric(FLERR,arg[iarg+2],false,lmp);
-        ex2_type[nex_type] = utils::inumeric(FLERR,arg[iarg+3],false,lmp);
+        ex1_type[nex_type] = utils::expand_type_int(FLERR, arg[iarg+2], 0, lmp);
+        ex2_type[nex_type] = utils::expand_type_int(FLERR, arg[iarg+3], 0, lmp);
         nex_type++;
         iarg += 4;
       } else if (strcmp(arg[iarg+1],"group") == 0) {

From 93bab0cfcc0af60ffff3ebedb78928428e70028f Mon Sep 17 00:00:00 2001
From: Axel Kohlmeyer <akohlmey@gmail.com>
Date: Wed, 24 Jul 2024 10:40:59 -0400
Subject: [PATCH 073/169] simplify parser for fix shake/rattle options and add
 typelabel support

---
 src/RIGID/fix_shake.cpp | 51 +++++++++++++++++------------------------
 1 file changed, 21 insertions(+), 30 deletions(-)

diff --git a/src/RIGID/fix_shake.cpp b/src/RIGID/fix_shake.cpp
index ac71ea01a6..22dfbd97fe 100644
--- a/src/RIGID/fix_shake.cpp
+++ b/src/RIGID/fix_shake.cpp
@@ -121,49 +121,40 @@ FixShake::FixShake(LAMMPS *lmp, int narg, char **arg) :
   mass_list = new double[atom->ntypes];
   nmass = 0;
 
-  char mode = '\0';
   int next = 6;
   while (next < narg) {
-    if (strcmp(arg[next],"b") == 0) mode = 'b';
-    else if (strcmp(arg[next],"a") == 0) mode = 'a';
-    else if (strcmp(arg[next],"t") == 0) mode = 't';
-    else if (strcmp(arg[next],"m") == 0) {
-      mode = 'm';
-      atom->check_mass(FLERR);
-
-    // break if keyword that is not b,a,t,m
-
-    } else if (isalpha(arg[next][0])) break;
-
-    // read numeric args of b,a,t,m
-
-    else if (mode == 'b') {
-      int i = utils::inumeric(FLERR,arg[next],false,lmp);
+    if ((strcmp(arg[next],"b") == 0) && (next+1 < narg)) {
+      int i = utils::expand_type_int(FLERR,arg[next+1],1,lmp);
       if (i < 1 || i > atom->nbondtypes)
-        error->all(FLERR,"Invalid bond type index for {}", mystyle);
+        error->all(FLERR,"Invalid bond type {} for {}", arg[next+1], mystyle);
       bond_flag[i] = 1;
-
-    } else if (mode == 'a') {
-      int i = utils::inumeric(FLERR,arg[next],false,lmp);
+      ++next;
+    } else if ((strcmp(arg[next],"a") == 0)  && (next+1 < narg)) {
+      int i = utils::expand_type_int(FLERR,arg[next+1],2,lmp);
       if (i < 1 || i > atom->nangletypes)
-        error->all(FLERR,"Invalid angle type index for {}", mystyle);
+        error->all(FLERR,"Invalid angle type {} for {}", arg[next+1], mystyle);
       angle_flag[i] = 1;
-
-    } else if (mode == 't') {
-      int i = utils::inumeric(FLERR,arg[next],false,lmp);
+      ++next;
+    } else if ((strcmp(arg[next],"t") == 0) && (next+1 < narg)) {
+      int i = utils::expand_type_int(FLERR,arg[next+1],0,lmp);
       if (i < 1 || i > atom->ntypes)
-        error->all(FLERR,"Invalid atom type index for {}", mystyle);
+        error->all(FLERR,"Invalid atom type {} for {}", arg[next+1], mystyle);
       type_flag[i] = 1;
-
-    } else if (mode == 'm') {
-      double massone = utils::numeric(FLERR,arg[next],false,lmp);
+      ++next;
+    } else if ((strcmp(arg[next],"m") == 0) && (next+1 < narg)) {
+      atom->check_mass(FLERR);
+      double massone = utils::numeric(FLERR,arg[next+1],false,lmp);
       if (massone == 0.0) error->all(FLERR,"Invalid atom mass for {}", mystyle);
       if (nmass == atom->ntypes)
         error->all(FLERR,"Too many masses for {}", mystyle);
       mass_list[nmass++] = massone;
+      ++next;
 
-    } else error->all(FLERR,"Unknown {} command option: {}", mystyle, arg[next]);
-    next++;
+    // exit loop if keyword is not b, a, t, or m
+
+    } else if (isalpha(arg[next][0])) break;
+    else error->all(FLERR,"Unknown {} command option: {}", mystyle, arg[next]);
+    ++next;
   }
 
   // parse optional args

From 1c42a06f1ba750ec5c0246c66f9c92ac4e656635 Mon Sep 17 00:00:00 2001
From: Axel Kohlmeyer <akohlmey@gmail.com>
Date: Wed, 24 Jul 2024 15:59:55 -0400
Subject: [PATCH 074/169] use enums instead of numbers.

---
 src/RIGID/fix_shake.cpp | 6 +++---
 src/neighbor.cpp        | 4 ++--
 2 files changed, 5 insertions(+), 5 deletions(-)

diff --git a/src/RIGID/fix_shake.cpp b/src/RIGID/fix_shake.cpp
index 22dfbd97fe..89978a8d0a 100644
--- a/src/RIGID/fix_shake.cpp
+++ b/src/RIGID/fix_shake.cpp
@@ -124,19 +124,19 @@ FixShake::FixShake(LAMMPS *lmp, int narg, char **arg) :
   int next = 6;
   while (next < narg) {
     if ((strcmp(arg[next],"b") == 0) && (next+1 < narg)) {
-      int i = utils::expand_type_int(FLERR,arg[next+1],1,lmp);
+      int i = utils::expand_type_int(FLERR,arg[next+1],Atom::BOND,lmp);
       if (i < 1 || i > atom->nbondtypes)
         error->all(FLERR,"Invalid bond type {} for {}", arg[next+1], mystyle);
       bond_flag[i] = 1;
       ++next;
     } else if ((strcmp(arg[next],"a") == 0)  && (next+1 < narg)) {
-      int i = utils::expand_type_int(FLERR,arg[next+1],2,lmp);
+      int i = utils::expand_type_int(FLERR,arg[next+1],Atom::ANGLE,lmp);
       if (i < 1 || i > atom->nangletypes)
         error->all(FLERR,"Invalid angle type {} for {}", arg[next+1], mystyle);
       angle_flag[i] = 1;
       ++next;
     } else if ((strcmp(arg[next],"t") == 0) && (next+1 < narg)) {
-      int i = utils::expand_type_int(FLERR,arg[next+1],0,lmp);
+      int i = utils::expand_type_int(FLERR,arg[next+1],Atom::ATOM,lmp);
       if (i < 1 || i > atom->ntypes)
         error->all(FLERR,"Invalid atom type {} for {}", arg[next+1], mystyle);
       type_flag[i] = 1;
diff --git a/src/neighbor.cpp b/src/neighbor.cpp
index d9b97de667..072240b482 100644
--- a/src/neighbor.cpp
+++ b/src/neighbor.cpp
@@ -2705,8 +2705,8 @@ void Neighbor::modify_params(int narg, char **arg)
           memory->grow(ex1_type,maxex_type,"neigh:ex1_type");
           memory->grow(ex2_type,maxex_type,"neigh:ex2_type");
         }
-        ex1_type[nex_type] = utils::expand_type_int(FLERR, arg[iarg+2], 0, lmp);
-        ex2_type[nex_type] = utils::expand_type_int(FLERR, arg[iarg+3], 0, lmp);
+        ex1_type[nex_type] = utils::expand_type_int(FLERR, arg[iarg+2], Atom::ATOM, lmp);
+        ex2_type[nex_type] = utils::expand_type_int(FLERR, arg[iarg+3], Atom::ATOM, lmp);
         nex_type++;
         iarg += 4;
       } else if (strcmp(arg[iarg+1],"group") == 0) {

From e844ce3ddf0cdffad77faafefa3c6218f1e97f5f Mon Sep 17 00:00:00 2001
From: Axel Kohlmeyer <akohlmey@gmail.com>
Date: Thu, 25 Jul 2024 08:44:54 -0400
Subject: [PATCH 075/169] re-align ReaxFF OpenMP version of ValidateLists with
 serial version

---
 src/OPENMP/reaxff_forces_omp.cpp | 7 +++----
 1 file changed, 3 insertions(+), 4 deletions(-)

diff --git a/src/OPENMP/reaxff_forces_omp.cpp b/src/OPENMP/reaxff_forces_omp.cpp
index 26922add1e..ce8ad0716f 100644
--- a/src/OPENMP/reaxff_forces_omp.cpp
+++ b/src/OPENMP/reaxff_forces_omp.cpp
@@ -155,7 +155,7 @@ namespace ReaxFF {
 /* ---------------------------------------------------------------------- */
 
   static void Validate_ListsOMP(reax_system *system, reax_list **lists,
-                         int step, int n, int N, int numH)
+                         int step, int N, int numH)
   {
     int comp, Hindex;
     reax_list *bonds, *hbonds;
@@ -195,7 +195,7 @@ namespace ReaxFF {
 #if defined(_OPENMP)
 #pragma omp for schedule(guided)
 #endif
-        for (int i = 0; i < n; ++i) {
+        for (int i = 0; i < N; ++i) {
           Hindex = system->my_atoms[i].Hindex;
           if (Hindex > -1) {
             system->my_atoms[i].num_hbonds =
@@ -457,8 +457,7 @@ namespace ReaxFF {
     workspace->realloc.num_bonds = num_bonds;
     workspace->realloc.num_hbonds = num_hbonds;
 
-    Validate_ListsOMP(system, lists, data->step,
-                      system->n, system->N, system->numH);
+    Validate_ListsOMP(system, lists, data->step, system->N, system->numH);
   }
 
 /* ---------------------------------------------------------------------- */

From 870306dd04fcd6881999657140d42f55334895ab Mon Sep 17 00:00:00 2001
From: Axel Kohlmeyer <akohlmey@gmail.com>
Date: Wed, 24 Jul 2024 08:57:47 -0400
Subject: [PATCH 076/169] use preferred comparison method

---
 python/lammps/core.py | 2 +-
 1 file changed, 1 insertion(+), 1 deletion(-)

diff --git a/python/lammps/core.py b/python/lammps/core.py
index dbadebe7f2..97bcb5157d 100644
--- a/python/lammps/core.py
+++ b/python/lammps/core.py
@@ -992,7 +992,7 @@ class lammps(object):
       return None
 
     dim = self.extract_pair_dimension(name)
-    if dim == None:
+    if dim is None:
       return None
     elif dim == 0:
       self.lib.lammps_extract_pair.restype = POINTER(c_double)

From a278a6f9516cb6b4b2e3362c458ef8ffa3f73e41 Mon Sep 17 00:00:00 2001
From: Axel Kohlmeyer <akohlmey@gmail.com>
Date: Thu, 25 Jul 2024 09:02:47 -0400
Subject: [PATCH 077/169] restore original fix shake code

---
 src/RIGID/fix_shake.cpp | 61 +++++++++++++++++++++++------------------
 1 file changed, 35 insertions(+), 26 deletions(-)

diff --git a/src/RIGID/fix_shake.cpp b/src/RIGID/fix_shake.cpp
index 89978a8d0a..ac71ea01a6 100644
--- a/src/RIGID/fix_shake.cpp
+++ b/src/RIGID/fix_shake.cpp
@@ -121,40 +121,49 @@ FixShake::FixShake(LAMMPS *lmp, int narg, char **arg) :
   mass_list = new double[atom->ntypes];
   nmass = 0;
 
+  char mode = '\0';
   int next = 6;
   while (next < narg) {
-    if ((strcmp(arg[next],"b") == 0) && (next+1 < narg)) {
-      int i = utils::expand_type_int(FLERR,arg[next+1],Atom::BOND,lmp);
-      if (i < 1 || i > atom->nbondtypes)
-        error->all(FLERR,"Invalid bond type {} for {}", arg[next+1], mystyle);
-      bond_flag[i] = 1;
-      ++next;
-    } else if ((strcmp(arg[next],"a") == 0)  && (next+1 < narg)) {
-      int i = utils::expand_type_int(FLERR,arg[next+1],Atom::ANGLE,lmp);
-      if (i < 1 || i > atom->nangletypes)
-        error->all(FLERR,"Invalid angle type {} for {}", arg[next+1], mystyle);
-      angle_flag[i] = 1;
-      ++next;
-    } else if ((strcmp(arg[next],"t") == 0) && (next+1 < narg)) {
-      int i = utils::expand_type_int(FLERR,arg[next+1],Atom::ATOM,lmp);
-      if (i < 1 || i > atom->ntypes)
-        error->all(FLERR,"Invalid atom type {} for {}", arg[next+1], mystyle);
-      type_flag[i] = 1;
-      ++next;
-    } else if ((strcmp(arg[next],"m") == 0) && (next+1 < narg)) {
+    if (strcmp(arg[next],"b") == 0) mode = 'b';
+    else if (strcmp(arg[next],"a") == 0) mode = 'a';
+    else if (strcmp(arg[next],"t") == 0) mode = 't';
+    else if (strcmp(arg[next],"m") == 0) {
+      mode = 'm';
       atom->check_mass(FLERR);
-      double massone = utils::numeric(FLERR,arg[next+1],false,lmp);
+
+    // break if keyword that is not b,a,t,m
+
+    } else if (isalpha(arg[next][0])) break;
+
+    // read numeric args of b,a,t,m
+
+    else if (mode == 'b') {
+      int i = utils::inumeric(FLERR,arg[next],false,lmp);
+      if (i < 1 || i > atom->nbondtypes)
+        error->all(FLERR,"Invalid bond type index for {}", mystyle);
+      bond_flag[i] = 1;
+
+    } else if (mode == 'a') {
+      int i = utils::inumeric(FLERR,arg[next],false,lmp);
+      if (i < 1 || i > atom->nangletypes)
+        error->all(FLERR,"Invalid angle type index for {}", mystyle);
+      angle_flag[i] = 1;
+
+    } else if (mode == 't') {
+      int i = utils::inumeric(FLERR,arg[next],false,lmp);
+      if (i < 1 || i > atom->ntypes)
+        error->all(FLERR,"Invalid atom type index for {}", mystyle);
+      type_flag[i] = 1;
+
+    } else if (mode == 'm') {
+      double massone = utils::numeric(FLERR,arg[next],false,lmp);
       if (massone == 0.0) error->all(FLERR,"Invalid atom mass for {}", mystyle);
       if (nmass == atom->ntypes)
         error->all(FLERR,"Too many masses for {}", mystyle);
       mass_list[nmass++] = massone;
-      ++next;
 
-    // exit loop if keyword is not b, a, t, or m
-
-    } else if (isalpha(arg[next][0])) break;
-    else error->all(FLERR,"Unknown {} command option: {}", mystyle, arg[next]);
-    ++next;
+    } else error->all(FLERR,"Unknown {} command option: {}", mystyle, arg[next]);
+    next++;
   }
 
   // parse optional args

From 13fabe445ef64ea1d652ba83937bd12f9dd04c30 Mon Sep 17 00:00:00 2001
From: Axel Kohlmeyer <akohlmey@gmail.com>
Date: Thu, 25 Jul 2024 09:04:55 -0400
Subject: [PATCH 078/169] add check to detect whether there are overlaps
 between type labels and fix shake keywords

---
 src/RIGID/fix_shake.cpp | 16 ++++++++++++++++
 1 file changed, 16 insertions(+)

diff --git a/src/RIGID/fix_shake.cpp b/src/RIGID/fix_shake.cpp
index ac71ea01a6..51b9eb8f78 100644
--- a/src/RIGID/fix_shake.cpp
+++ b/src/RIGID/fix_shake.cpp
@@ -21,6 +21,7 @@
 #include "comm.h"
 #include "domain.h"
 #include "error.h"
+#include "label_map.h"
 #include "fix_respa.h"
 #include "force.h"
 #include "group.h"
@@ -106,6 +107,21 @@ FixShake::FixShake(LAMMPS *lmp, int narg, char **arg) :
   max_iter = utils::inumeric(FLERR, arg[4], false, lmp);
   output_every = utils::inumeric(FLERR, arg[5], false, lmp);
 
+  // check if any typelabels conflict with fix shake arguments.
+
+  bool allow_typelabels = (atom->labelmapflag != 0);
+  if (allow_typelabels) {
+    for (int i = Atom::ATOM; i < Atom::DIHEDRAL; ++i) {
+      if ((atom->lmap->find("b", i) < 0) ||
+          (atom->lmap->find("a", i) < 0) ||
+          (atom->lmap->find("t", i) < 0) ||
+          (atom->lmap->find("m", i) < 0)) allow_typelabels = false;
+    }
+    if (!allow_typelabels && (comm->me == 0))
+      error->warning(FLERR, "At least one typelabel conflicts with a fix shake option: "
+                     "support for typelabels is disabled.");
+  }
+
   // parse SHAKE args for bond and angle types
   // will be used by find_clusters
   // store args for "b" "a" "t" as flags in (1:n) list for fast access

From ff27bb88656f11783fec5217b0627c837396eea3 Mon Sep 17 00:00:00 2001
From: Axel Kohlmeyer <akohlmey@gmail.com>
Date: Thu, 25 Jul 2024 16:59:13 -0400
Subject: [PATCH 079/169] add missing space

---
 src/molecule.cpp | 4 ++--
 1 file changed, 2 insertions(+), 2 deletions(-)

diff --git a/src/molecule.cpp b/src/molecule.cpp
index 55dfb4d15d..617402d605 100644
--- a/src/molecule.cpp
+++ b/src/molecule.cpp
@@ -599,14 +599,14 @@ void Molecule::read(int flag)
     } else if (keyword == "Dihedrals") {
       if (ndihedrals == 0)
         error->all(FLERR,
-                   "Found Dihedrals section"
+                   "Found Dihedrals section "
                    "but no ndihedrals setting in header");
       dihedralflag = tag_require = 1;
       dihedrals(flag, line);
     } else if (keyword == "Impropers") {
       if (nimpropers == 0)
         error->all(FLERR,
-                   "Found Impropers section"
+                   "Found Impropers section "
                    "but no nimpropers setting in header");
       improperflag = tag_require = 1;
       impropers(flag, line);

From 26503c948a5ae0e15f829902bf6aef2bf0d950fb Mon Sep 17 00:00:00 2001
From: Axel Kohlmeyer <akohlmey@gmail.com>
Date: Thu, 25 Jul 2024 16:59:41 -0400
Subject: [PATCH 080/169] improve detection of triclinic box trajectory files

---
 src/reader_native.cpp | 2 +-
 1 file changed, 1 insertion(+), 1 deletion(-)

diff --git a/src/reader_native.cpp b/src/reader_native.cpp
index 4dac65e3cb..10d16ac859 100644
--- a/src/reader_native.cpp
+++ b/src/reader_native.cpp
@@ -254,7 +254,7 @@ bigint ReaderNative::read_header(double box[3][3], int &boxinfo, int &triclinic,
     triclinic = 0;
     box[0][2] = box[1][2] = box[2][2] = 0.0;
     read_lines(1);
-    if (line[strlen("ITEM: BOX BOUNDS ")] == 'x') triclinic = 1;
+    if (utils::strmatch(line,"ITEM: BOX BOUNDS.*xy\\s+xz\\s+yz")) triclinic = 1;
 
     try {
       read_lines(1);

From e02ad1a3b208797cc9c5b3a08c24cabb5065b7a6 Mon Sep 17 00:00:00 2001
From: jtclemm <jtclemm@sandia.gov>
Date: Thu, 25 Jul 2024 17:02:22 -0600
Subject: [PATCH 081/169] Cleaning up SPH package, minor bug fixes

---
 src/SPH/compute_sph_e_atom.cpp        | 30 ++++++------
 src/SPH/compute_sph_rho_atom.cpp      | 33 ++++++-------
 src/SPH/compute_sph_t_atom.cpp        | 32 ++++++-------
 src/SPH/fix_sph.cpp                   | 32 ++++++++-----
 src/SPH/fix_sph_stationary.cpp        | 27 ++++++-----
 src/SPH/fix_sph_stationary.h          |  3 --
 src/SPH/pair_sph_heatconduction.cpp   | 33 ++++++++-----
 src/SPH/pair_sph_idealgas.cpp         | 52 ++++++++++----------
 src/SPH/pair_sph_idealgas.h           |  1 -
 src/SPH/pair_sph_lj.cpp               | 52 ++++++++++----------
 src/SPH/pair_sph_lj.h                 |  2 -
 src/SPH/pair_sph_rhosum.cpp           | 56 +++++++++-------------
 src/SPH/pair_sph_taitwater.cpp        | 64 ++++++++++---------------
 src/SPH/pair_sph_taitwater_morris.cpp | 68 +++++++++++----------------
 14 files changed, 227 insertions(+), 258 deletions(-)

diff --git a/src/SPH/compute_sph_e_atom.cpp b/src/SPH/compute_sph_e_atom.cpp
index 05e752c49b..8bb0622acd 100644
--- a/src/SPH/compute_sph_e_atom.cpp
+++ b/src/SPH/compute_sph_e_atom.cpp
@@ -13,13 +13,15 @@
 ------------------------------------------------------------------------- */
 
 #include "compute_sph_e_atom.h"
-#include <cstring>
+
 #include "atom.h"
-#include "update.h"
-#include "modify.h"
 #include "comm.h"
-#include "memory.h"
 #include "error.h"
+#include "memory.h"
+#include "modify.h"
+#include "update.h"
+
+#include <cstring>
 
 using namespace LAMMPS_NS;
 
@@ -31,7 +33,7 @@ ComputeSPHEAtom::ComputeSPHEAtom(LAMMPS *lmp, int narg, char **arg) :
   if (narg != 3)
     error->all(FLERR,"Number of arguments for compute sph/e/atom command != 3");
   if (atom->esph_flag != 1)
-    error->all(FLERR,"Compute sph/e/atom command requires atom_style sph)");
+    error->all(FLERR,"Compute sph/e/atom requires atom attribut energy, e.g. in atom_style sph");
 
   peratom_flag = 1;
   size_peratom_cols = 0;
@@ -51,12 +53,11 @@ ComputeSPHEAtom::~ComputeSPHEAtom()
 
 void ComputeSPHEAtom::init()
 {
-
   int count = 0;
   for (int i = 0; i < modify->ncompute; i++)
-    if (strcmp(modify->compute[i]->style,"evector/atom") == 0) count++;
+    if (strcmp(modify->compute[i]->style,"sph/e/atom") == 0) count++;
   if (count > 1 && comm->me == 0)
-    error->warning(FLERR,"More than one compute evector/atom");
+    error->warning(FLERR,"More than one compute sph/e/atom");
 }
 
 /* ---------------------------------------------------------------------- */
@@ -78,14 +79,13 @@ void ComputeSPHEAtom::compute_peratom()
   int *mask = atom->mask;
   int nlocal = atom->nlocal;
 
-    for (int i = 0; i < nlocal; i++) {
-      if (mask[i] & groupbit) {
-              evector[i] = esph[i];
-      }
-      else {
-              evector[i] = 0.0;
-      }
+  for (int i = 0; i < nlocal; i++) {
+    if (mask[i] & groupbit) {
+      evector[i] = esph[i];
+    } else {
+      evector[i] = 0.0;
     }
+  }
 }
 
 /* ----------------------------------------------------------------------
diff --git a/src/SPH/compute_sph_rho_atom.cpp b/src/SPH/compute_sph_rho_atom.cpp
index 9c596bdfc3..54d1237368 100644
--- a/src/SPH/compute_sph_rho_atom.cpp
+++ b/src/SPH/compute_sph_rho_atom.cpp
@@ -13,13 +13,15 @@
 ------------------------------------------------------------------------- */
 
 #include "compute_sph_rho_atom.h"
-#include <cstring>
+
 #include "atom.h"
-#include "update.h"
-#include "modify.h"
 #include "comm.h"
-#include "memory.h"
 #include "error.h"
+#include "memory.h"
+#include "modify.h"
+#include "update.h"
+
+#include <cstring>
 
 using namespace LAMMPS_NS;
 
@@ -30,8 +32,7 @@ ComputeSPHRhoAtom::ComputeSPHRhoAtom(LAMMPS *lmp, int narg, char **arg) :
 {
   if (narg != 3) error->all(FLERR,"Illegal compute sph/rho/atom command");
   if (atom->rho_flag != 1)
-    error->all(FLERR,"Compute sph/rho/atom command requires atom_style sph");
-
+    error->all(FLERR, "Compute sph/rho/atom requires atom attribute density, e.g. in atom_style sph");
   peratom_flag = 1;
   size_peratom_cols = 0;
 
@@ -50,12 +51,11 @@ ComputeSPHRhoAtom::~ComputeSPHRhoAtom()
 
 void ComputeSPHRhoAtom::init()
 {
-
   int count = 0;
   for (int i = 0; i < modify->ncompute; i++)
-    if (strcmp(modify->compute[i]->style,"rhoVector/atom") == 0) count++;
+    if (strcmp(modify->compute[i]->style,"sph/rho/atom") == 0) count++;
   if (count > 1 && comm->me == 0)
-    error->warning(FLERR,"More than one compute rhoVector/atom");
+    error->warning(FLERR,"More than one compute sph/rho/atom");
 }
 
 /* ---------------------------------------------------------------------- */
@@ -73,20 +73,17 @@ void ComputeSPHRhoAtom::compute_peratom()
     vector_atom = rhoVector;
   }
 
-  // compute kinetic energy for each atom in group
-
   double *rho = atom->rho;
   int *mask = atom->mask;
   int nlocal = atom->nlocal;
 
-    for (int i = 0; i < nlocal; i++) {
-      if (mask[i] & groupbit) {
-              rhoVector[i] = rho[i];
-      }
-      else {
-              rhoVector[i] = 0.0;
-      }
+  for (int i = 0; i < nlocal; i++) {
+    if (mask[i] & groupbit) {
+      rhoVector[i] = rho[i];
+    } else {
+      rhoVector[i] = 0.0;
     }
+  }
 }
 
 /* ----------------------------------------------------------------------
diff --git a/src/SPH/compute_sph_t_atom.cpp b/src/SPH/compute_sph_t_atom.cpp
index 4a83013434..e795c32a5e 100644
--- a/src/SPH/compute_sph_t_atom.cpp
+++ b/src/SPH/compute_sph_t_atom.cpp
@@ -13,13 +13,15 @@
 ------------------------------------------------------------------------- */
 
 #include "compute_sph_t_atom.h"
-#include <cstring>
+
 #include "atom.h"
-#include "update.h"
-#include "modify.h"
 #include "comm.h"
-#include "memory.h"
 #include "error.h"
+#include "memory.h"
+#include "modify.h"
+#include "update.h"
+
+#include <cstring>
 
 using namespace LAMMPS_NS;
 
@@ -31,7 +33,7 @@ ComputeSPHTAtom::ComputeSPHTAtom(LAMMPS *lmp, int narg, char **arg) :
   if (narg != 3)
     error->all(FLERR,"Number of arguments for compute sph/t/atom command != 3");
   if ((atom->esph_flag != 1) || (atom->cv_flag != 1))
-    error->all(FLERR,"Compute sph/t/atom command requires atom_style sph");
+    error->all(FLERR, "Compute sph/t/atom requires atom attributes energy and specific heat, e.g. in atom_style sph");
 
   peratom_flag = 1;
   size_peratom_cols = 0;
@@ -51,12 +53,11 @@ ComputeSPHTAtom::~ComputeSPHTAtom()
 
 void ComputeSPHTAtom::init()
 {
-
   int count = 0;
   for (int i = 0; i < modify->ncompute; i++)
-    if (strcmp(modify->compute[i]->style,"meso/t/atom") == 0) count++;
+    if (strcmp(modify->compute[i]->style,"sph/t/atom") == 0) count++;
   if (count > 1 && comm->me == 0)
-    error->warning(FLERR,"More than one compute meso/t/atom");
+    error->warning(FLERR,"More than one compute sph/t/atom");
 }
 
 /* ---------------------------------------------------------------------- */
@@ -79,16 +80,15 @@ void ComputeSPHTAtom::compute_peratom()
   int *mask = atom->mask;
   int nlocal = atom->nlocal;
 
-    for (int i = 0; i < nlocal; i++) {
-      if (mask[i] & groupbit) {
-              if (cv[i] > 0.0) {
-                      tvector[i] = esph[i] / cv[i];
-              }
-      }
-      else {
-              tvector[i] = 0.0;
+  for (int i = 0; i < nlocal; i++) {
+    if (mask[i] & groupbit) {
+      if (cv[i] > 0.0) {
+        tvector[i] = esph[i] / cv[i];
       }
+    } else {
+      tvector[i] = 0.0;
     }
+  }
 }
 
 /* ----------------------------------------------------------------------
diff --git a/src/SPH/fix_sph.cpp b/src/SPH/fix_sph.cpp
index 0dafcee7c0..96479be928 100644
--- a/src/SPH/fix_sph.cpp
+++ b/src/SPH/fix_sph.cpp
@@ -13,10 +13,13 @@
  ------------------------------------------------------------------------- */
 
 #include "fix_sph.h"
+
 #include "atom.h"
+#include "comm.h"
+#include "domain.h"
+#include "error.h"
 #include "force.h"
 #include "update.h"
-#include "error.h"
 
 using namespace LAMMPS_NS;
 using namespace FixConst;
@@ -24,11 +27,10 @@ using namespace FixConst;
 /* ---------------------------------------------------------------------- */
 
 FixSPH::FixSPH(LAMMPS *lmp, int narg, char **arg) :
-  Fix(lmp, narg, arg) {
-
-  if ((atom->esph_flag != 1) || (atom->rho_flag != 1))
-    error->all(FLERR,
-        "Fix sph command requires atom_style with both energy and density");
+  Fix(lmp, narg, arg)
+{
+  if ((atom->esph_flag != 1) || (atom->rho_flag != 1) || (atom->vest_flag != 1))
+    error->all(FLERR, "Fix sph requires atom attributes energy, density, and velocity estimates, e.g. in atom_style sph");
 
   if (narg != 3)
     error->all(FLERR,"Illegal number of arguments for fix sph command");
@@ -38,7 +40,8 @@ FixSPH::FixSPH(LAMMPS *lmp, int narg, char **arg) :
 
 /* ---------------------------------------------------------------------- */
 
-int FixSPH::setmask() {
+int FixSPH::setmask()
+{
   int mask = 0;
   mask |= INITIAL_INTEGRATE;
   mask |= FINAL_INTEGRATE;
@@ -48,11 +51,14 @@ int FixSPH::setmask() {
 
 /* ---------------------------------------------------------------------- */
 
-void FixSPH::init() {
+void FixSPH::init()
+{
   dtv = update->dt;
   dtf = 0.5 * update->dt * force->ftm2v;
 }
 
+/* ---------------------------------------------------------------------- */
+
 void FixSPH::setup_pre_force(int /*vflag*/)
 {
   // set vest equal to v
@@ -76,7 +82,8 @@ void FixSPH::setup_pre_force(int /*vflag*/)
  allow for both per-type and per-atom mass
  ------------------------------------------------------------------------- */
 
-void FixSPH::initial_integrate(int /*vflag*/) {
+void FixSPH::initial_integrate(int /*vflag*/)
+{
   // update v and x and rho and e of atoms in group
 
   double **x = atom->x;
@@ -129,8 +136,8 @@ void FixSPH::initial_integrate(int /*vflag*/) {
 
 /* ---------------------------------------------------------------------- */
 
-void FixSPH::final_integrate() {
-
+void FixSPH::final_integrate()
+{
   // update v, rho, and e of atoms in group
 
   double **v = atom->v;
@@ -169,7 +176,8 @@ void FixSPH::final_integrate() {
 
 /* ---------------------------------------------------------------------- */
 
-void FixSPH::reset_dt() {
+void FixSPH::reset_dt()
+{
   dtv = update->dt;
   dtf = 0.5 * update->dt * force->ftm2v;
 }
diff --git a/src/SPH/fix_sph_stationary.cpp b/src/SPH/fix_sph_stationary.cpp
index 673a7d50bf..877bb5b17b 100644
--- a/src/SPH/fix_sph_stationary.cpp
+++ b/src/SPH/fix_sph_stationary.cpp
@@ -13,10 +13,11 @@
  ------------------------------------------------------------------------- */
 
 #include "fix_sph_stationary.h"
+
 #include "atom.h"
+#include "error.h"
 #include "force.h"
 #include "update.h"
-#include "error.h"
 
 using namespace LAMMPS_NS;
 using namespace FixConst;
@@ -24,11 +25,10 @@ using namespace FixConst;
 /* ---------------------------------------------------------------------- */
 
 FixSPHStationary::FixSPHStationary(LAMMPS *lmp, int narg, char **arg) :
-  Fix(lmp, narg, arg) {
-
+  Fix(lmp, narg, arg)
+{
   if ((atom->esph_flag != 1) || (atom->rho_flag != 1))
-    error->all(FLERR,
-        "Fix sph/stationary command requires atom_style with both energy and density, e.g. meso");
+    error->all(FLERR, "Fix sph/stationary requires atom attributes energy and density, e.g. in atom_style sph");
 
   if (narg != 3)
     error->all(FLERR,"Illegal number of arguments for fix sph/stationary command");
@@ -38,7 +38,8 @@ FixSPHStationary::FixSPHStationary(LAMMPS *lmp, int narg, char **arg) :
 
 /* ---------------------------------------------------------------------- */
 
-int FixSPHStationary::setmask() {
+int FixSPHStationary::setmask()
+{
   int mask = 0;
   mask |= INITIAL_INTEGRATE;
   mask |= FINAL_INTEGRATE;
@@ -47,7 +48,8 @@ int FixSPHStationary::setmask() {
 
 /* ---------------------------------------------------------------------- */
 
-void FixSPHStationary::init() {
+void FixSPHStationary::init()
+{
   dtv = update->dt;
   dtf = 0.5 * update->dt * force->ftm2v;
 }
@@ -56,8 +58,8 @@ void FixSPHStationary::init() {
  allow for both per-type and per-atom mass
  ------------------------------------------------------------------------- */
 
-void FixSPHStationary::initial_integrate(int /*vflag*/) {
-
+void FixSPHStationary::initial_integrate(int /*vflag*/)
+{
   double *rho = atom->rho;
   double *drho = atom->drho;
   double *esph = atom->esph;
@@ -80,8 +82,8 @@ void FixSPHStationary::initial_integrate(int /*vflag*/) {
 
 /* ---------------------------------------------------------------------- */
 
-void FixSPHStationary::final_integrate() {
-
+void FixSPHStationary::final_integrate()
+{
   double *esph = atom->esph;
   double *desph = atom->desph;
   double *rho = atom->rho;
@@ -101,7 +103,8 @@ void FixSPHStationary::final_integrate() {
 
 /* ---------------------------------------------------------------------- */
 
-void FixSPHStationary::reset_dt() {
+void FixSPHStationary::reset_dt()
+{
   dtv = update->dt;
   dtf = 0.5 * update->dt * force->ftm2v;
 }
diff --git a/src/SPH/fix_sph_stationary.h b/src/SPH/fix_sph_stationary.h
index 51e336a038..78ece5e5d4 100644
--- a/src/SPH/fix_sph_stationary.h
+++ b/src/SPH/fix_sph_stationary.h
@@ -33,9 +33,6 @@ class FixSPHStationary : public Fix {
   void final_integrate() override;
   void reset_dt() override;
 
- private:
-  class NeighList *list;
-
  protected:
   double dtv, dtf;
   double *step_respa;
diff --git a/src/SPH/pair_sph_heatconduction.cpp b/src/SPH/pair_sph_heatconduction.cpp
index cb27982fa3..145d9cadee 100644
--- a/src/SPH/pair_sph_heatconduction.cpp
+++ b/src/SPH/pair_sph_heatconduction.cpp
@@ -13,14 +13,15 @@
  ------------------------------------------------------------------------- */
 
 #include "pair_sph_heatconduction.h"
-#include <cmath>
+
 #include "atom.h"
+#include "domain.h"
+#include "error.h"
 #include "force.h"
 #include "memory.h"
-#include "error.h"
 #include "neigh_list.h"
-#include "domain.h"
 
+#include <cmath>
 
 using namespace LAMMPS_NS;
 
@@ -28,12 +29,16 @@ using namespace LAMMPS_NS;
 
 PairSPHHeatConduction::PairSPHHeatConduction(LAMMPS *lmp) : Pair(lmp)
 {
+  if ((atom->esph_flag != 1) || (atom->rho_flag != 1))
+    error->all(FLERR, "Pair sph/heatconduction requires atom attributes energy and density, e.g. in atom_style sph");
+
   restartinfo = 0;
 }
 
 /* ---------------------------------------------------------------------- */
 
-PairSPHHeatConduction::~PairSPHHeatConduction() {
+PairSPHHeatConduction::~PairSPHHeatConduction()
+{
   if (allocated) {
     memory->destroy(setflag);
     memory->destroy(cutsq);
@@ -44,7 +49,8 @@ PairSPHHeatConduction::~PairSPHHeatConduction() {
 
 /* ---------------------------------------------------------------------- */
 
-void PairSPHHeatConduction::compute(int eflag, int vflag) {
+void PairSPHHeatConduction::compute(int eflag, int vflag)
+{
   int i, j, ii, jj, inum, jnum, itype, jtype;
   double xtmp, ytmp, ztmp, delx, dely, delz;
 
@@ -124,7 +130,6 @@ void PairSPHHeatConduction::compute(int eflag, int vflag) {
         if (newton_pair || j < nlocal) {
           desph[j] -= deltaE;
         }
-
       }
     }
   }
@@ -134,7 +139,8 @@ void PairSPHHeatConduction::compute(int eflag, int vflag) {
  allocate all arrays
  ------------------------------------------------------------------------- */
 
-void PairSPHHeatConduction::allocate() {
+void PairSPHHeatConduction::allocate()
+{
   allocated = 1;
   int n = atom->ntypes;
 
@@ -152,7 +158,8 @@ void PairSPHHeatConduction::allocate() {
  global settings
  ------------------------------------------------------------------------- */
 
-void PairSPHHeatConduction::settings(int narg, char **/*arg*/) {
+void PairSPHHeatConduction::settings(int narg, char **/*arg*/)
+{
   if (narg != 0)
     error->all(FLERR,
         "Illegal number of arguments for pair_style sph/heatconduction");
@@ -162,7 +169,8 @@ void PairSPHHeatConduction::settings(int narg, char **/*arg*/) {
  set coeffs for one or more type pairs
  ------------------------------------------------------------------------- */
 
-void PairSPHHeatConduction::coeff(int narg, char **arg) {
+void PairSPHHeatConduction::coeff(int narg, char **arg)
+{
   if (narg != 4)
     error->all(FLERR,"Incorrect number of args for pair_style sph/heatconduction coefficients");
   if (!allocated)
@@ -178,7 +186,6 @@ void PairSPHHeatConduction::coeff(int narg, char **arg) {
   int count = 0;
   for (int i = ilo; i <= ihi; i++) {
     for (int j = MAX(jlo,i); j <= jhi; j++) {
-      //printf("setting cut[%d][%d] = %f\n", i, j, cut_one);
       cut[i][j] = cut_one;
       alpha[i][j] = alpha_one;
       setflag[i][j] = 1;
@@ -194,7 +201,8 @@ void PairSPHHeatConduction::coeff(int narg, char **arg) {
  init for one type pair i,j and corresponding j,i
  ------------------------------------------------------------------------- */
 
-double PairSPHHeatConduction::init_one(int i, int j) {
+double PairSPHHeatConduction::init_one(int i, int j)
+{
 
   if (setflag[i][j] == 0) {
     error->all(FLERR,"All pair sph/heatconduction coeffs are not set");
@@ -209,7 +217,8 @@ double PairSPHHeatConduction::init_one(int i, int j) {
 /* ---------------------------------------------------------------------- */
 
 double PairSPHHeatConduction::single(int /*i*/, int /*j*/, int /*itype*/, int /*jtype*/,
-    double /*rsq*/, double /*factor_coul*/, double /*factor_lj*/, double &fforce) {
+    double /*rsq*/, double /*factor_coul*/, double /*factor_lj*/, double &fforce)
+{
   fforce = 0.0;
 
   return 0.0;
diff --git a/src/SPH/pair_sph_idealgas.cpp b/src/SPH/pair_sph_idealgas.cpp
index 114d323bbd..97cbda2ab3 100644
--- a/src/SPH/pair_sph_idealgas.cpp
+++ b/src/SPH/pair_sph_idealgas.cpp
@@ -13,14 +13,15 @@
  ------------------------------------------------------------------------- */
 
 #include "pair_sph_idealgas.h"
-#include <cmath>
-#include "atom.h"
-#include "force.h"
-#include "neigh_list.h"
-#include "memory.h"
-#include "error.h"
-#include "domain.h"
 
+#include "atom.h"
+#include "domain.h"
+#include "error.h"
+#include "force.h"
+#include "memory.h"
+#include "neigh_list.h"
+
+#include <cmath>
 
 using namespace LAMMPS_NS;
 
@@ -28,12 +29,17 @@ using namespace LAMMPS_NS;
 
 PairSPHIdealGas::PairSPHIdealGas(LAMMPS *lmp) : Pair(lmp)
 {
+  if ((atom->esph_flag != 1) || (atom->rho_flag != 1) || (atom->vest_flag != 1))
+    error->all(FLERR, "Pair sph/idealgas requires atom attributes energy, density, and velocity estimates, e.g. in atom_style sph");
+
   restartinfo = 0;
+  single_enable = 0;
 }
 
 /* ---------------------------------------------------------------------- */
 
-PairSPHIdealGas::~PairSPHIdealGas() {
+PairSPHIdealGas::~PairSPHIdealGas()
+{
   if (allocated) {
     memory->destroy(setflag);
     memory->destroy(cutsq);
@@ -45,7 +51,8 @@ PairSPHIdealGas::~PairSPHIdealGas() {
 
 /* ---------------------------------------------------------------------- */
 
-void PairSPHIdealGas::compute(int eflag, int vflag) {
+void PairSPHIdealGas::compute(int eflag, int vflag)
+{
   int i, j, ii, jj, inum, jnum, itype, jtype;
   double xtmp, ytmp, ztmp, delx, dely, delz, fpair;
 
@@ -160,10 +167,6 @@ void PairSPHIdealGas::compute(int eflag, int vflag) {
 
         if (evflag)
           ev_tally(i, j, nlocal, newton_pair, 0.0, 0.0, fpair, delx, dely, delz);
-
-        if (evflag)
-          ev_tally(i, j, nlocal, newton_pair, 0.0, 0.0, fpair, delx, dely,
-              delz);
       }
     }
   }
@@ -175,7 +178,8 @@ void PairSPHIdealGas::compute(int eflag, int vflag) {
  allocate all arrays
  ------------------------------------------------------------------------- */
 
-void PairSPHIdealGas::allocate() {
+void PairSPHIdealGas::allocate()
+{
   allocated = 1;
   int n = atom->ntypes;
 
@@ -194,7 +198,8 @@ void PairSPHIdealGas::allocate() {
  global settings
  ------------------------------------------------------------------------- */
 
-void PairSPHIdealGas::settings(int narg, char **/*arg*/) {
+void PairSPHIdealGas::settings(int narg, char **/*arg*/)
+{
   if (narg != 0)
     error->all(FLERR,
         "Illegal number of arguments for pair_style sph/idealgas");
@@ -204,7 +209,8 @@ void PairSPHIdealGas::settings(int narg, char **/*arg*/) {
  set coeffs for one or more type pairs
  ------------------------------------------------------------------------- */
 
-void PairSPHIdealGas::coeff(int narg, char **arg) {
+void PairSPHIdealGas::coeff(int narg, char **arg)
+{
   if (narg != 4)
     error->all(FLERR,"Incorrect number of args for pair_style sph/idealgas coefficients");
   if (!allocated)
@@ -221,7 +227,6 @@ void PairSPHIdealGas::coeff(int narg, char **arg) {
   for (int i = ilo; i <= ihi; i++) {
     for (int j = MAX(jlo,i); j <= jhi; j++) {
       viscosity[i][j] = viscosity_one;
-      //printf("setting cut[%d][%d] = %f\n", i, j, cut_one);
       cut[i][j] = cut_one;
       setflag[i][j] = 1;
       count++;
@@ -236,8 +241,8 @@ void PairSPHIdealGas::coeff(int narg, char **arg) {
  init for one type pair i,j and corresponding j,i
  ------------------------------------------------------------------------- */
 
-double PairSPHIdealGas::init_one(int i, int j) {
-
+double PairSPHIdealGas::init_one(int i, int j)
+{
   if (setflag[i][j] == 0) {
       error->all(FLERR,"All pair sph/idealgas coeffs are not set");
   }
@@ -246,12 +251,3 @@ double PairSPHIdealGas::init_one(int i, int j) {
 
   return cut[i][j];
 }
-
-/* ---------------------------------------------------------------------- */
-
-double PairSPHIdealGas::single(int /*i*/, int /*j*/, int /*itype*/, int /*jtype*/,
-    double /*rsq*/, double /*factor_coul*/, double /*factor_lj*/, double &fforce) {
-  fforce = 0.0;
-
-  return 0.0;
-}
diff --git a/src/SPH/pair_sph_idealgas.h b/src/SPH/pair_sph_idealgas.h
index 3d61d76616..c3c11ac5bd 100644
--- a/src/SPH/pair_sph_idealgas.h
+++ b/src/SPH/pair_sph_idealgas.h
@@ -32,7 +32,6 @@ class PairSPHIdealGas : public Pair {
   void settings(int, char **) override;
   void coeff(int, char **) override;
   double init_one(int, int) override;
-  double single(int, int, int, int, double, double, double, double &) override;
 
  protected:
   double **cut, **viscosity;
diff --git a/src/SPH/pair_sph_lj.cpp b/src/SPH/pair_sph_lj.cpp
index d59a3ad992..4bdefca1a6 100644
--- a/src/SPH/pair_sph_lj.cpp
+++ b/src/SPH/pair_sph_lj.cpp
@@ -13,14 +13,15 @@
  ------------------------------------------------------------------------- */
 
 #include "pair_sph_lj.h"
-#include <cmath>
-#include "atom.h"
-#include "force.h"
-#include "neigh_list.h"
-#include "memory.h"
-#include "error.h"
-#include "domain.h"
 
+#include "atom.h"
+#include "domain.h"
+#include "error.h"
+#include "force.h"
+#include "memory.h"
+#include "neigh_list.h"
+
+#include <cmath>
 
 using namespace LAMMPS_NS;
 
@@ -28,12 +29,17 @@ using namespace LAMMPS_NS;
 
 PairSPHLJ::PairSPHLJ(LAMMPS *lmp) : Pair(lmp)
 {
+  if ((atom->esph_flag != 1) || (atom->rho_flag != 1) || (atom->cv_flag != 1) || (atom->vest_flag != 1))
+    error->all(FLERR, "Pair sph/lj requires atom attributes energy, density, specific heat, and velocity estimates, e.g. in atom_style sph");
+
   restartinfo = 0;
+  single_enable = 0;
 }
 
 /* ---------------------------------------------------------------------- */
 
-PairSPHLJ::~PairSPHLJ() {
+PairSPHLJ::~PairSPHLJ()
+{
   if (allocated) {
     memory->destroy(setflag);
     memory->destroy(cutsq);
@@ -45,7 +51,8 @@ PairSPHLJ::~PairSPHLJ() {
 
 /* ---------------------------------------------------------------------- */
 
-void PairSPHLJ::compute(int eflag, int vflag) {
+void PairSPHLJ::compute(int eflag, int vflag)
+{
   int i, j, ii, jj, inum, jnum, itype, jtype;
   double xtmp, ytmp, ztmp, delx, dely, delz, fpair;
 
@@ -182,7 +189,8 @@ void PairSPHLJ::compute(int eflag, int vflag) {
  allocate all arrays
  ------------------------------------------------------------------------- */
 
-void PairSPHLJ::allocate() {
+void PairSPHLJ::allocate()
+{
   allocated = 1;
   int n = atom->ntypes;
 
@@ -201,7 +209,8 @@ void PairSPHLJ::allocate() {
  global settings
  ------------------------------------------------------------------------- */
 
-void PairSPHLJ::settings(int narg, char **/*arg*/) {
+void PairSPHLJ::settings(int narg, char **/*arg*/)
+{
   if (narg != 0)
     error->all(FLERR,
         "Illegal number of arguments for pair_style sph/lj");
@@ -211,7 +220,8 @@ void PairSPHLJ::settings(int narg, char **/*arg*/) {
  set coeffs for one or more type pairs
  ------------------------------------------------------------------------- */
 
-void PairSPHLJ::coeff(int narg, char **arg) {
+void PairSPHLJ::coeff(int narg, char **arg)
+{
   if (narg != 4)
     error->all(FLERR,
         "Incorrect args for pair_style sph/lj coefficients");
@@ -229,7 +239,6 @@ void PairSPHLJ::coeff(int narg, char **arg) {
   for (int i = ilo; i <= ihi; i++) {
     for (int j = MAX(jlo,i); j <= jhi; j++) {
       viscosity[i][j] = viscosity_one;
-      printf("setting cut[%d][%d] = %f\n", i, j, cut_one);
       cut[i][j] = cut_one;
       setflag[i][j] = 1;
       count++;
@@ -244,8 +253,8 @@ void PairSPHLJ::coeff(int narg, char **arg) {
  init for one type pair i,j and corresponding j,i
  ------------------------------------------------------------------------- */
 
-double PairSPHLJ::init_one(int i, int j) {
-
+double PairSPHLJ::init_one(int i, int j)
+{
   if (setflag[i][j] == 0) {
     error->all(FLERR,"All pair sph/lj coeffs are not set");
   }
@@ -256,16 +265,6 @@ double PairSPHLJ::init_one(int i, int j) {
   return cut[i][j];
 }
 
-/* ---------------------------------------------------------------------- */
-
-double PairSPHLJ::single(int /*i*/, int /*j*/, int /*itype*/, int /*jtype*/,
-    double /*rsq*/, double /*factor_coul*/, double /*factor_lj*/, double &fforce) {
-  fforce = 0.0;
-
-  return 0.0;
-}
-
-
 /*double PairSPHLJ::LJEOS2(double rho, double e, double cv) {
 
 
@@ -297,7 +296,8 @@ double PairSPHLJ::single(int /*i*/, int /*j*/, int /*itype*/, int /*jtype*/,
    Journal of Chemical Physics 73 pp. 5401-5403 (1980)
 */
 
-void PairSPHLJ::LJEOS2(double rho, double e, double cv, double *p, double *c) {
+void PairSPHLJ::LJEOS2(double rho, double e, double cv, double *p, double *c)
+{
   double T = e/cv;
   double beta = 1.0 / T;
   double beta_sqrt = sqrt(beta);
diff --git a/src/SPH/pair_sph_lj.h b/src/SPH/pair_sph_lj.h
index 47c34159e1..eb93a14de9 100644
--- a/src/SPH/pair_sph_lj.h
+++ b/src/SPH/pair_sph_lj.h
@@ -32,8 +32,6 @@ class PairSPHLJ : public Pair {
   void settings(int, char **) override;
   void coeff(int, char **) override;
   double init_one(int, int) override;
-  double single(int, int, int, int, double, double, double, double &) override;
-  //double LJEOS(int);
   void LJEOS2(double, double, double, double *, double *);
 
  protected:
diff --git a/src/SPH/pair_sph_rhosum.cpp b/src/SPH/pair_sph_rhosum.cpp
index 34adf3ce87..4fd96319ee 100644
--- a/src/SPH/pair_sph_rhosum.cpp
+++ b/src/SPH/pair_sph_rhosum.cpp
@@ -29,6 +29,9 @@ using namespace LAMMPS_NS;
 
 PairSPHRhoSum::PairSPHRhoSum(LAMMPS *lmp) : Pair(lmp)
 {
+  if (atom->rho_flag != 1)
+    error->all(FLERR, "Pair sph/rhosum requires atom attribute density, e.g. in atom_style sph");
+
   restartinfo = 0;
 
   // set comm size needed by this Pair
@@ -39,11 +42,11 @@ PairSPHRhoSum::PairSPHRhoSum(LAMMPS *lmp) : Pair(lmp)
 
 /* ---------------------------------------------------------------------- */
 
-PairSPHRhoSum::~PairSPHRhoSum() {
+PairSPHRhoSum::~PairSPHRhoSum()
+{
   if (allocated) {
     memory->destroy(setflag);
     memory->destroy(cutsq);
-
     memory->destroy(cut);
   }
 }
@@ -52,14 +55,16 @@ PairSPHRhoSum::~PairSPHRhoSum() {
  init specific to this pair style
  ------------------------------------------------------------------------- */
 
-void PairSPHRhoSum::init_style() {
+void PairSPHRhoSum::init_style()
+{
   // need a full neighbor list
   neighbor->add_request(this, NeighConst::REQ_FULL);
 }
 
 /* ---------------------------------------------------------------------- */
 
-void PairSPHRhoSum::compute(int eflag, int vflag) {
+void PairSPHRhoSum::compute(int eflag, int vflag)
+{
   int i, j, ii, jj, jnum, itype, jtype;
   double xtmp, ytmp, ztmp, delx, dely, delz;
   double rsq, imass, h, ih, ihsq;
@@ -75,25 +80,6 @@ void PairSPHRhoSum::compute(int eflag, int vflag) {
   int *type = atom->type;
   double *mass = atom->mass;
 
-  // check consistency of pair coefficients
-
-  if (first) {
-    for (i = 1; i <= atom->ntypes; i++) {
-      for (j = 1; i <= atom->ntypes; i++) {
-        if (cutsq[i][j] > 0.0) {
-          if (!setflag[i][i] || !setflag[j][j]) {
-            if (comm->me == 0) {
-              printf(
-                  "SPH particle types %d and %d interact, but not all of their single particle properties are set.\n",
-                  i, j);
-            }
-          }
-        }
-      }
-    }
-    first = 0;
-  }
-
   inum = list->inum;
   ilist = list->ilist;
   numneigh = list->numneigh;
@@ -186,7 +172,6 @@ void PairSPHRhoSum::compute(int eflag, int vflag) {
 
             rho[i] += mass[jtype] * wf;
           }
-
         }
       }
     }
@@ -200,7 +185,8 @@ void PairSPHRhoSum::compute(int eflag, int vflag) {
  allocate all arrays
  ------------------------------------------------------------------------- */
 
-void PairSPHRhoSum::allocate() {
+void PairSPHRhoSum::allocate()
+{
   allocated = 1;
   int n = atom->ntypes;
 
@@ -210,7 +196,6 @@ void PairSPHRhoSum::allocate() {
       setflag[i][j] = 0;
 
   memory->create(cutsq, n + 1, n + 1, "pair:cutsq");
-
   memory->create(cut, n + 1, n + 1, "pair:cut");
 }
 
@@ -218,7 +203,8 @@ void PairSPHRhoSum::allocate() {
  global settings
  ------------------------------------------------------------------------- */
 
-void PairSPHRhoSum::settings(int narg, char **arg) {
+void PairSPHRhoSum::settings(int narg, char **arg)
+{
   if (narg != 1)
     error->all(FLERR,
         "Illegal number of arguments for pair_style sph/rhosum");
@@ -229,7 +215,8 @@ void PairSPHRhoSum::settings(int narg, char **arg) {
  set coeffs for one or more type pairs
  ------------------------------------------------------------------------- */
 
-void PairSPHRhoSum::coeff(int narg, char **arg) {
+void PairSPHRhoSum::coeff(int narg, char **arg)
+{
   if (narg != 3)
     error->all(FLERR,"Incorrect number of args for sph/rhosum coefficients");
   if (!allocated)
@@ -244,7 +231,6 @@ void PairSPHRhoSum::coeff(int narg, char **arg) {
   int count = 0;
   for (int i = ilo; i <= ihi; i++) {
     for (int j = MAX(jlo,i); j <= jhi; j++) {
-      //printf("setting cut[%d][%d] = %f\n", i, j, cut_one);
       cut[i][j] = cut_one;
       setflag[i][j] = 1;
       count++;
@@ -259,7 +245,8 @@ void PairSPHRhoSum::coeff(int narg, char **arg) {
  init for one type pair i,j and corresponding j,i
  ------------------------------------------------------------------------- */
 
-double PairSPHRhoSum::init_one(int i, int j) {
+double PairSPHRhoSum::init_one(int i, int j)
+{
   if (setflag[i][j] == 0) {
     error->all(FLERR,"All pair sph/rhosum coeffs are not set");
   }
@@ -272,7 +259,8 @@ double PairSPHRhoSum::init_one(int i, int j) {
 /* ---------------------------------------------------------------------- */
 
 double PairSPHRhoSum::single(int /*i*/, int /*j*/, int /*itype*/, int /*jtype*/, double /*rsq*/,
-    double /*factor_coul*/, double /*factor_lj*/, double &fforce) {
+    double /*factor_coul*/, double /*factor_lj*/, double &fforce)
+{
   fforce = 0.0;
 
   return 0.0;
@@ -281,7 +269,8 @@ double PairSPHRhoSum::single(int /*i*/, int /*j*/, int /*itype*/, int /*jtype*/,
 /* ---------------------------------------------------------------------- */
 
 int PairSPHRhoSum::pack_forward_comm(int n, int *list, double *buf,
-                                     int /*pbc_flag*/, int * /*pbc*/) {
+                                     int /*pbc_flag*/, int * /*pbc*/)
+{
   int i, j, m;
   double *rho = atom->rho;
 
@@ -295,7 +284,8 @@ int PairSPHRhoSum::pack_forward_comm(int n, int *list, double *buf,
 
 /* ---------------------------------------------------------------------- */
 
-void PairSPHRhoSum::unpack_forward_comm(int n, int first, double *buf) {
+void PairSPHRhoSum::unpack_forward_comm(int n, int first, double *buf)
+{
   int i, m, last;
   double *rho = atom->rho;
 
diff --git a/src/SPH/pair_sph_taitwater.cpp b/src/SPH/pair_sph_taitwater.cpp
index 9a5991718d..d97492de63 100644
--- a/src/SPH/pair_sph_taitwater.cpp
+++ b/src/SPH/pair_sph_taitwater.cpp
@@ -13,15 +13,16 @@
  ------------------------------------------------------------------------- */
 
 #include "pair_sph_taitwater.h"
-#include <cmath>
-#include "atom.h"
-#include "force.h"
-#include "comm.h"
-#include "neigh_list.h"
-#include "memory.h"
-#include "error.h"
-#include "domain.h"
 
+#include "atom.h"
+#include "comm.h"
+#include "domain.h"
+#include "error.h"
+#include "force.h"
+#include "memory.h"
+#include "neigh_list.h"
+
+#include <cmath>
 
 using namespace LAMMPS_NS;
 
@@ -29,6 +30,9 @@ using namespace LAMMPS_NS;
 
 PairSPHTaitwater::PairSPHTaitwater(LAMMPS *lmp) : Pair(lmp)
 {
+  if ((atom->esph_flag != 1) || (atom->rho_flag != 1) || (atom->vest_flag != 1))
+    error->all(FLERR, "Pair sph/taitwater requires atom attributes energy, density, and velocity estimates, e.g. in atom_style sph");
+
   restartinfo = 0;
   single_enable = 0;
   first = 1;
@@ -36,7 +40,8 @@ PairSPHTaitwater::PairSPHTaitwater(LAMMPS *lmp) : Pair(lmp)
 
 /* ---------------------------------------------------------------------- */
 
-PairSPHTaitwater::~PairSPHTaitwater() {
+PairSPHTaitwater::~PairSPHTaitwater()
+{
   if (allocated) {
     memory->destroy(setflag);
     memory->destroy(cutsq);
@@ -51,7 +56,8 @@ PairSPHTaitwater::~PairSPHTaitwater() {
 
 /* ---------------------------------------------------------------------- */
 
-void PairSPHTaitwater::compute(int eflag, int vflag) {
+void PairSPHTaitwater::compute(int eflag, int vflag)
+{
   int i, j, ii, jj, inum, jnum, itype, jtype;
   double xtmp, ytmp, ztmp, delx, dely, delz, fpair;
 
@@ -72,25 +78,6 @@ void PairSPHTaitwater::compute(int eflag, int vflag) {
   int nlocal = atom->nlocal;
   int newton_pair = force->newton_pair;
 
-  // check consistency of pair coefficients
-
-  if (first) {
-    for (i = 1; i <= atom->ntypes; i++) {
-      for (j = 1; i <= atom->ntypes; i++) {
-        if (cutsq[i][j] > 1.e-32) {
-          if (!setflag[i][i] || !setflag[j][j]) {
-            if (comm->me == 0) {
-              printf(
-                  "SPH particle types %d and %d interact with cutoff=%g, but not all of their single particle properties are set.\n",
-                  i, j, sqrt(cutsq[i][j]));
-            }
-          }
-        }
-      }
-    }
-    first = 0;
-  }
-
   inum = list->inum;
   ilist = list->ilist;
   numneigh = list->numneigh;
@@ -201,7 +188,8 @@ void PairSPHTaitwater::compute(int eflag, int vflag) {
  allocate all arrays
  ------------------------------------------------------------------------- */
 
-void PairSPHTaitwater::allocate() {
+void PairSPHTaitwater::allocate()
+{
   allocated = 1;
   int n = atom->ntypes;
 
@@ -223,7 +211,8 @@ void PairSPHTaitwater::allocate() {
  global settings
  ------------------------------------------------------------------------- */
 
-void PairSPHTaitwater::settings(int narg, char **/*arg*/) {
+void PairSPHTaitwater::settings(int narg, char **/*arg*/)
+{
   if (narg != 0)
     error->all(FLERR,
         "Illegal number of arguments for pair_style sph/taitwater");
@@ -233,7 +222,8 @@ void PairSPHTaitwater::settings(int narg, char **/*arg*/) {
  set coeffs for one or more type pairs
  ------------------------------------------------------------------------- */
 
-void PairSPHTaitwater::coeff(int narg, char **arg) {
+void PairSPHTaitwater::coeff(int narg, char **arg)
+{
   if (narg != 6)
     error->all(FLERR,
         "Incorrect args for pair_style sph/taitwater coefficients");
@@ -257,14 +247,8 @@ void PairSPHTaitwater::coeff(int narg, char **arg) {
     B[i] = B_one;
     for (int j = MAX(jlo,i); j <= jhi; j++) {
       viscosity[i][j] = viscosity_one;
-      //printf("setting cut[%d][%d] = %f\n", i, j, cut_one);
       cut[i][j] = cut_one;
-
       setflag[i][j] = 1;
-
-      //cut[j][i] = cut[i][j];
-      //viscosity[j][i] = viscosity[i][j];
-      //setflag[j][i] = 1;
       count++;
     }
   }
@@ -277,8 +261,8 @@ void PairSPHTaitwater::coeff(int narg, char **arg) {
  init for one type pair i,j and corresponding j,i
  ------------------------------------------------------------------------- */
 
-double PairSPHTaitwater::init_one(int i, int j) {
-
+double PairSPHTaitwater::init_one(int i, int j)
+{
   if (setflag[i][j] == 0) {
     error->all(FLERR,"All pair sph/taitwater coeffs are set");
   }
diff --git a/src/SPH/pair_sph_taitwater_morris.cpp b/src/SPH/pair_sph_taitwater_morris.cpp
index 50fcd270f6..2209cc4ecf 100644
--- a/src/SPH/pair_sph_taitwater_morris.cpp
+++ b/src/SPH/pair_sph_taitwater_morris.cpp
@@ -13,15 +13,16 @@
  ------------------------------------------------------------------------- */
 
 #include "pair_sph_taitwater_morris.h"
-#include <cmath>
-#include "atom.h"
-#include "force.h"
-#include "comm.h"
-#include "neigh_list.h"
-#include "memory.h"
-#include "error.h"
-#include "domain.h"
 
+#include "atom.h"
+#include "comm.h"
+#include "domain.h"
+#include "error.h"
+#include "force.h"
+#include "memory.h"
+#include "neigh_list.h"
+
+#include <cmath>
 
 using namespace LAMMPS_NS;
 
@@ -29,6 +30,9 @@ using namespace LAMMPS_NS;
 
 PairSPHTaitwaterMorris::PairSPHTaitwaterMorris(LAMMPS *lmp) : Pair(lmp)
 {
+  if ((atom->esph_flag != 1) || (atom->rho_flag != 1) || (atom->vest_flag != 1))
+    error->all(FLERR, "Pair sph/taitwater/morris requires atom attributes energy, density, and velocity estimates, e.g. in atom_style sph");
+
   restartinfo = 0;
   first = 1;
   single_enable = 0;
@@ -36,7 +40,8 @@ PairSPHTaitwaterMorris::PairSPHTaitwaterMorris(LAMMPS *lmp) : Pair(lmp)
 
 /* ---------------------------------------------------------------------- */
 
-PairSPHTaitwaterMorris::~PairSPHTaitwaterMorris() {
+PairSPHTaitwaterMorris::~PairSPHTaitwaterMorris()
+{
   if (allocated) {
     memory->destroy(setflag);
     memory->destroy(cutsq);
@@ -51,7 +56,8 @@ PairSPHTaitwaterMorris::~PairSPHTaitwaterMorris() {
 
 /* ---------------------------------------------------------------------- */
 
-void PairSPHTaitwaterMorris::compute(int eflag, int vflag) {
+void PairSPHTaitwaterMorris::compute(int eflag, int vflag)
+{
   int i, j, ii, jj, inum, jnum, itype, jtype;
   double xtmp, ytmp, ztmp, delx, dely, delz, fpair;
 
@@ -72,25 +78,6 @@ void PairSPHTaitwaterMorris::compute(int eflag, int vflag) {
   int nlocal = atom->nlocal;
   int newton_pair = force->newton_pair;
 
-  // check consistency of pair coefficients
-
-  if (first) {
-    for (i = 1; i <= atom->ntypes; i++) {
-      for (j = 1; i <= atom->ntypes; i++) {
-        if (cutsq[i][j] > 1.e-32) {
-          if (!setflag[i][i] || !setflag[j][j]) {
-            if (comm->me == 0) {
-              printf(
-                  "SPH particle types %d and %d interact with cutoff=%g, but not all of their single particle properties are set.\n",
-                  i, j, sqrt(cutsq[i][j]));
-            }
-          }
-        }
-      }
-    }
-    first = 0;
-  }
-
   inum = list->inum;
   ilist = list->ilist;
   numneigh = list->numneigh;
@@ -152,9 +139,9 @@ void PairSPHTaitwaterMorris::compute(int eflag, int vflag) {
         fj = tmp * tmp * tmp;
         fj = B[jtype] * (fj * fj * tmp - 1.0) / (rho[j] * rho[j]);
 
-        velx=vxtmp - v[j][0];
-        vely=vytmp - v[j][1];
-        velz=vztmp - v[j][2];
+        velx = vxtmp - v[j][0];
+        vely = vytmp - v[j][1];
+        velz = vztmp - v[j][2];
 
         // dot product of velocity delta and distance vector
         delVdotDelR = delx * velx + dely * vely + delz * velz;
@@ -169,8 +156,6 @@ void PairSPHTaitwaterMorris::compute(int eflag, int vflag) {
         fpair = -imass * jmass * (fi + fj) * wfd;
         deltaE = -0.5 *(fpair * delVdotDelR + fvisc * (velx*velx + vely*vely + velz*velz));
 
-       // printf("testvar= %f, %f \n", delx, dely);
-
         f[i][0] += delx * fpair + velx * fvisc;
         f[i][1] += dely * fpair + vely * fvisc;
         f[i][2] += delz * fpair + velz * fvisc;
@@ -189,6 +174,7 @@ void PairSPHTaitwaterMorris::compute(int eflag, int vflag) {
           drho[j] += imass * delVdotDelR * wfd;
         }
 
+        // viscous forces do not contribute to virial
         if (evflag)
           ev_tally(i, j, nlocal, newton_pair, 0.0, 0.0, fpair, delx, dely, delz);
       }
@@ -202,7 +188,8 @@ void PairSPHTaitwaterMorris::compute(int eflag, int vflag) {
  allocate all arrays
  ------------------------------------------------------------------------- */
 
-void PairSPHTaitwaterMorris::allocate() {
+void PairSPHTaitwaterMorris::allocate()
+{
   allocated = 1;
   int n = atom->ntypes;
 
@@ -224,7 +211,8 @@ void PairSPHTaitwaterMorris::allocate() {
  global settings
  ------------------------------------------------------------------------- */
 
-void PairSPHTaitwaterMorris::settings(int narg, char **/*arg*/) {
+void PairSPHTaitwaterMorris::settings(int narg, char **/*arg*/)
+{
   if (narg != 0)
     error->all(FLERR,
         "Illegal number of arguments for pair_style sph/taitwater/morris");
@@ -234,7 +222,8 @@ void PairSPHTaitwaterMorris::settings(int narg, char **/*arg*/) {
  set coeffs for one or more type pairs
  ------------------------------------------------------------------------- */
 
-void PairSPHTaitwaterMorris::coeff(int narg, char **arg) {
+void PairSPHTaitwaterMorris::coeff(int narg, char **arg)
+{
   if (narg != 6)
     error->all(FLERR,
         "Incorrect args for pair_style sph/taitwater/morris coefficients");
@@ -258,7 +247,6 @@ void PairSPHTaitwaterMorris::coeff(int narg, char **arg) {
     B[i] = B_one;
     for (int j = MAX(jlo,i); j <= jhi; j++) {
       viscosity[i][j] = viscosity_one;
-      //printf("setting cut[%d][%d] = %f\n", i, j, cut_one);
       cut[i][j] = cut_one;
 
       setflag[i][j] = 1;
@@ -274,8 +262,8 @@ void PairSPHTaitwaterMorris::coeff(int narg, char **arg) {
  init for one type pair i,j and corresponding j,i
  ------------------------------------------------------------------------- */
 
-double PairSPHTaitwaterMorris::init_one(int i, int j) {
-
+double PairSPHTaitwaterMorris::init_one(int i, int j)
+{
   if (setflag[i][j] == 0) {
     error->all(FLERR,"All pair sph/taitwater/morris coeffs are not set");
   }

From 6abbbdba6c98f9ba77b56dc5820053dc6ec01310 Mon Sep 17 00:00:00 2001
From: jtclemm <jtclemm@sandia.gov>
Date: Thu, 25 Jul 2024 17:10:23 -0600
Subject: [PATCH 082/169] Patching vremap in SPH

---
 src/SPH/fix_sph.cpp | 42 +++++++++++++++++++++++++++++++++++++++---
 src/SPH/fix_sph.h   |  2 ++
 2 files changed, 41 insertions(+), 3 deletions(-)

diff --git a/src/SPH/fix_sph.cpp b/src/SPH/fix_sph.cpp
index 96479be928..876d7ac4fb 100644
--- a/src/SPH/fix_sph.cpp
+++ b/src/SPH/fix_sph.cpp
@@ -61,6 +61,10 @@ void FixSPH::init()
 
 void FixSPH::setup_pre_force(int /*vflag*/)
 {
+  remap_v_flag = domain->deform_vremap;
+  if (remap_v_flag && (!comm->ghost_velocity))
+    error->all(FLERR, "Fix sph requires ghost atoms store velocity when deforming with remap v");
+
   // set vest equal to v
   double **v = atom->v;
   double **vest = atom->vest;
@@ -119,9 +123,16 @@ void FixSPH::initial_integrate(int /*vflag*/)
       rho[i] += dtf * drho[i]; // ... and density
 
       // extrapolate velocity for use with velocity-dependent potentials, e.g. SPH
-      vest[i][0] = v[i][0] + 2.0 * dtfm * f[i][0];
-      vest[i][1] = v[i][1] + 2.0 * dtfm * f[i][1];
-      vest[i][2] = v[i][2] + 2.0 * dtfm * f[i][2];
+      // if velocities are remapped, perform this extrapolation after communication
+      if (remap_v_flag) {
+        vest[i][0] = dtfm * f[i][0];
+        vest[i][1] = dtfm * f[i][1];
+        vest[i][2] = dtfm * f[i][2];
+      } else {
+        vest[i][0] = v[i][0] + 2.0 * dtfm * f[i][0];
+        vest[i][1] = v[i][1] + 2.0 * dtfm * f[i][1];
+        vest[i][2] = v[i][2] + 2.0 * dtfm * f[i][2];
+      }
 
       v[i][0] += dtfm * f[i][0];
       v[i][1] += dtfm * f[i][1];
@@ -136,6 +147,31 @@ void FixSPH::initial_integrate(int /*vflag*/)
 
 /* ---------------------------------------------------------------------- */
 
+void FixSPH::pre_force(int /*vflag*/)
+{
+  // if velocities are remapped, calculate estimates here
+  // note that vest currently stores dtfm * force
+  if (!remap_v_flag) return;
+
+  double **v = atom->v;
+  double **vest = atom->vest;
+  int *mask = atom->mask;
+  int nlocal = atom->nlocal;
+  if (igroup == atom->firstgroup)
+    nlocal = atom->nfirst;
+
+  int nall = nlocal + atom->nghost;
+  for (int i = 0; i < nall; i++) {
+    if (mask[i] & groupbit) {
+      vest[i][0] += v[i][0];
+      vest[i][1] += v[i][1];
+      vest[i][2] += v[i][2];
+    }
+  }
+}
+
+/* ---------------------------------------------------------------------- */
+
 void FixSPH::final_integrate()
 {
   // update v, rho, and e of atoms in group
diff --git a/src/SPH/fix_sph.h b/src/SPH/fix_sph.h
index 415e38bd21..7676844dd9 100644
--- a/src/SPH/fix_sph.h
+++ b/src/SPH/fix_sph.h
@@ -30,6 +30,7 @@ class FixSPH : public Fix {
   int setmask() override;
   void init() override;
   void setup_pre_force(int) override;
+  void pre_force(int) override;
   void initial_integrate(int) override;
   void final_integrate() override;
   void reset_dt() override;
@@ -41,6 +42,7 @@ class FixSPH : public Fix {
   double dtv, dtf;
   double *step_respa;
   int mass_require;
+  int remap_v_flag;
 
   class Pair *pair;
 };

From 49b377fc3db56bac056cff1009c55c896c23f644 Mon Sep 17 00:00:00 2001
From: jtclemm <jtclemm@sandia.gov>
Date: Thu, 25 Jul 2024 17:51:48 -0600
Subject: [PATCH 083/169] Adding errors to unpatched uses of vest with vremap

---
 src/DPD-MESO/fix_mvv_dpd.cpp            | 5 +++++
 src/DPD-MESO/fix_mvv_edpd.cpp           | 5 +++++
 src/DPD-MESO/fix_mvv_tdpd.cpp           | 5 +++++
 src/DPD-SMOOTH/fix_meso_move.cpp        | 7 +++++++
 src/DPD-SMOOTH/fix_rigid_meso.cpp       | 5 +++++
 src/MACHDYN/fix_smd_integrate_tlsph.cpp | 5 +++++
 src/MACHDYN/fix_smd_integrate_ulsph.cpp | 5 +++++
 7 files changed, 37 insertions(+)

diff --git a/src/DPD-MESO/fix_mvv_dpd.cpp b/src/DPD-MESO/fix_mvv_dpd.cpp
index d51000b15b..6def3305d8 100644
--- a/src/DPD-MESO/fix_mvv_dpd.cpp
+++ b/src/DPD-MESO/fix_mvv_dpd.cpp
@@ -65,6 +65,11 @@ void FixMvvDPD::init()
   if (!atom->vest_flag)
     error->all(FLERR,"Fix mvv/dpd requires atom attribute vest e.g. from atom style mdpd");
 
+  // Cannot use vremap since its effects aren't propagated to vest
+  //   see RHEO or SPH packages for examples patches
+  if (domain->deform_vremap)
+    error->all(FLERR, "Fix mvv/dpd cannot be used with velocity remapping");
+
   if (!force->pair_match("^mdpd",0) && !force->pair_match("^dpd",0)) {
     if (force->pair_match("^hybrid",0)) {
       if (!(force->pair_match("^mdpd",0,1) || force->pair_match("^dpd",0),1)) {
diff --git a/src/DPD-MESO/fix_mvv_edpd.cpp b/src/DPD-MESO/fix_mvv_edpd.cpp
index 7ac0dc3de7..389a8c97bf 100644
--- a/src/DPD-MESO/fix_mvv_edpd.cpp
+++ b/src/DPD-MESO/fix_mvv_edpd.cpp
@@ -73,6 +73,11 @@ void FixMvvEDPD::init()
 {
   if (!atom->edpd_flag) error->all(FLERR,"Fix mvv/edpd requires atom style edpd");
 
+  // Cannot use vremap since its effects aren't propagated to vest
+  //   see RHEO or SPH packages for examples patches
+  if (domain->deform_vremap)
+    error->all(FLERR, "Fix mvv/edpd cannot be used with velocity remapping");
+
   if (!force->pair_match("^edpd",0)) {
     if (force->pair_match("^hybrid",0)) {
       if (!force->pair_match("^edpd",0,1)) {
diff --git a/src/DPD-MESO/fix_mvv_tdpd.cpp b/src/DPD-MESO/fix_mvv_tdpd.cpp
index 122fd56365..1babbb8c5f 100644
--- a/src/DPD-MESO/fix_mvv_tdpd.cpp
+++ b/src/DPD-MESO/fix_mvv_tdpd.cpp
@@ -71,6 +71,11 @@ void FixMvvTDPD::init()
 {
   if (!atom->tdpd_flag) error->all(FLERR,"Fix mvv/tdpd requires atom style tdpd");
 
+  // Cannot use vremap since its effects aren't propagated to vest
+  //   see RHEO or SPH packages for examples patches
+  if (domain->deform_vremap)
+    error->all(FLERR, "Fix mvv/tdpd cannot be used with velocity remapping");
+
   if (!force->pair_match("^tdpd",0)) {
     if (force->pair_match("^hybrid",0)) {
       if (!force->pair_match("^tdpd",0,1)) {
diff --git a/src/DPD-SMOOTH/fix_meso_move.cpp b/src/DPD-SMOOTH/fix_meso_move.cpp
index 2c3213c3cd..89a7814f6a 100644
--- a/src/DPD-SMOOTH/fix_meso_move.cpp
+++ b/src/DPD-SMOOTH/fix_meso_move.cpp
@@ -350,7 +350,14 @@ void FixMesoMove::init () {
 }
 
 void FixMesoMove::setup_pre_force (int /*vflag*/) {
+
+  // Cannot use vremap since its effects aren't propagated to vest
+  //   see RHEO or SPH packages for examples patches
+  if (domain->deform_vremap)
+    error->all(FLERR, "Fix meso/move cannot be used with velocity remapping");
+
   // set vest equal to v
+
   double **v = atom->v;
   double **vest = atom->vest;
   int *mask = atom->mask;
diff --git a/src/DPD-SMOOTH/fix_rigid_meso.cpp b/src/DPD-SMOOTH/fix_rigid_meso.cpp
index e0ad501e02..bfceb3295e 100644
--- a/src/DPD-SMOOTH/fix_rigid_meso.cpp
+++ b/src/DPD-SMOOTH/fix_rigid_meso.cpp
@@ -92,6 +92,11 @@ void FixRigidMeso::setup (int vflag) {
     conjqm[ibody][2] *= 2.0;
     conjqm[ibody][3] *= 2.0;
   }
+
+  // Cannot use vremap since its effects aren't propagated to vest
+  //   see RHEO or SPH packages for examples patches
+  if (domain->deform_vremap)
+    error->all(FLERR, "Fix rigid/meso cannot be used with velocity remapping");
 }
 
 /* ----------------------------------------------------------------------
diff --git a/src/MACHDYN/fix_smd_integrate_tlsph.cpp b/src/MACHDYN/fix_smd_integrate_tlsph.cpp
index f138a3c387..97cce5524d 100644
--- a/src/MACHDYN/fix_smd_integrate_tlsph.cpp
+++ b/src/MACHDYN/fix_smd_integrate_tlsph.cpp
@@ -115,6 +115,11 @@ void FixSMDIntegrateTlsph::init() {
         dtv = update->dt;
         dtf = 0.5 * update->dt * force->ftm2v;
         vlimitsq = vlimit * vlimit;
+
+        // Cannot use vremap since its effects aren't       propagated to vest
+        //   see RHEO or SPH packages for examples patches
+        if (domain->deform_vremap)
+          error->all(FLERR, "Fix smd/integrate_tlsph cannot be used with velocity remapping");
 }
 
 /* ----------------------------------------------------------------------
diff --git a/src/MACHDYN/fix_smd_integrate_ulsph.cpp b/src/MACHDYN/fix_smd_integrate_ulsph.cpp
index 8ef5c65b67..395946ba20 100644
--- a/src/MACHDYN/fix_smd_integrate_ulsph.cpp
+++ b/src/MACHDYN/fix_smd_integrate_ulsph.cpp
@@ -144,6 +144,11 @@ void FixSMDIntegrateUlsph::init() {
         dtv = update->dt;
         dtf = 0.5 * update->dt * force->ftm2v;
         vlimitsq = vlimit * vlimit;
+
+        // Cannot use vremap since its effects aren't       propagated to vest
+        //   see RHEO or SPH packages for examples patches
+        if (domain->deform_vremap)
+          error->all(FLERR, "Fix smd/integrate_ulsph cannot be used with velocity remapping");
 }
 
 /* ----------------------------------------------------------------------

From d43e87bce1acfb33b5b4bb913c5bfc89a0039b1a Mon Sep 17 00:00:00 2001
From: jtclemm <jtclemm@sandia.gov>
Date: Thu, 25 Jul 2024 17:54:52 -0600
Subject: [PATCH 084/169] Missing word

---
 src/DPD-MESO/fix_mvv_dpd.cpp            | 2 +-
 src/DPD-MESO/fix_mvv_edpd.cpp           | 2 +-
 src/DPD-MESO/fix_mvv_tdpd.cpp           | 2 +-
 src/DPD-SMOOTH/fix_meso_move.cpp        | 2 +-
 src/DPD-SMOOTH/fix_rigid_meso.cpp       | 2 +-
 src/MACHDYN/fix_smd_integrate_tlsph.cpp | 4 ++--
 src/MACHDYN/fix_smd_integrate_ulsph.cpp | 4 ++--
 7 files changed, 9 insertions(+), 9 deletions(-)

diff --git a/src/DPD-MESO/fix_mvv_dpd.cpp b/src/DPD-MESO/fix_mvv_dpd.cpp
index 6def3305d8..5e91b4bad9 100644
--- a/src/DPD-MESO/fix_mvv_dpd.cpp
+++ b/src/DPD-MESO/fix_mvv_dpd.cpp
@@ -66,7 +66,7 @@ void FixMvvDPD::init()
     error->all(FLERR,"Fix mvv/dpd requires atom attribute vest e.g. from atom style mdpd");
 
   // Cannot use vremap since its effects aren't propagated to vest
-  //   see RHEO or SPH packages for examples patches
+  //   see RHEO or SPH packages for examples of patches
   if (domain->deform_vremap)
     error->all(FLERR, "Fix mvv/dpd cannot be used with velocity remapping");
 
diff --git a/src/DPD-MESO/fix_mvv_edpd.cpp b/src/DPD-MESO/fix_mvv_edpd.cpp
index 389a8c97bf..d34e9b5e5a 100644
--- a/src/DPD-MESO/fix_mvv_edpd.cpp
+++ b/src/DPD-MESO/fix_mvv_edpd.cpp
@@ -74,7 +74,7 @@ void FixMvvEDPD::init()
   if (!atom->edpd_flag) error->all(FLERR,"Fix mvv/edpd requires atom style edpd");
 
   // Cannot use vremap since its effects aren't propagated to vest
-  //   see RHEO or SPH packages for examples patches
+  //   see RHEO or SPH packages for examples of patches
   if (domain->deform_vremap)
     error->all(FLERR, "Fix mvv/edpd cannot be used with velocity remapping");
 
diff --git a/src/DPD-MESO/fix_mvv_tdpd.cpp b/src/DPD-MESO/fix_mvv_tdpd.cpp
index 1babbb8c5f..a34c86b6dd 100644
--- a/src/DPD-MESO/fix_mvv_tdpd.cpp
+++ b/src/DPD-MESO/fix_mvv_tdpd.cpp
@@ -72,7 +72,7 @@ void FixMvvTDPD::init()
   if (!atom->tdpd_flag) error->all(FLERR,"Fix mvv/tdpd requires atom style tdpd");
 
   // Cannot use vremap since its effects aren't propagated to vest
-  //   see RHEO or SPH packages for examples patches
+  //   see RHEO or SPH packages for examples of patches
   if (domain->deform_vremap)
     error->all(FLERR, "Fix mvv/tdpd cannot be used with velocity remapping");
 
diff --git a/src/DPD-SMOOTH/fix_meso_move.cpp b/src/DPD-SMOOTH/fix_meso_move.cpp
index 89a7814f6a..c9d4a41400 100644
--- a/src/DPD-SMOOTH/fix_meso_move.cpp
+++ b/src/DPD-SMOOTH/fix_meso_move.cpp
@@ -352,7 +352,7 @@ void FixMesoMove::init () {
 void FixMesoMove::setup_pre_force (int /*vflag*/) {
 
   // Cannot use vremap since its effects aren't propagated to vest
-  //   see RHEO or SPH packages for examples patches
+  //   see RHEO or SPH packages for examples of patches
   if (domain->deform_vremap)
     error->all(FLERR, "Fix meso/move cannot be used with velocity remapping");
 
diff --git a/src/DPD-SMOOTH/fix_rigid_meso.cpp b/src/DPD-SMOOTH/fix_rigid_meso.cpp
index bfceb3295e..54fd72f924 100644
--- a/src/DPD-SMOOTH/fix_rigid_meso.cpp
+++ b/src/DPD-SMOOTH/fix_rigid_meso.cpp
@@ -94,7 +94,7 @@ void FixRigidMeso::setup (int vflag) {
   }
 
   // Cannot use vremap since its effects aren't propagated to vest
-  //   see RHEO or SPH packages for examples patches
+  //   see RHEO or SPH packages for examples of patches
   if (domain->deform_vremap)
     error->all(FLERR, "Fix rigid/meso cannot be used with velocity remapping");
 }
diff --git a/src/MACHDYN/fix_smd_integrate_tlsph.cpp b/src/MACHDYN/fix_smd_integrate_tlsph.cpp
index 97cce5524d..e00c88bc22 100644
--- a/src/MACHDYN/fix_smd_integrate_tlsph.cpp
+++ b/src/MACHDYN/fix_smd_integrate_tlsph.cpp
@@ -116,8 +116,8 @@ void FixSMDIntegrateTlsph::init() {
         dtf = 0.5 * update->dt * force->ftm2v;
         vlimitsq = vlimit * vlimit;
 
-        // Cannot use vremap since its effects aren't       propagated to vest
-        //   see RHEO or SPH packages for examples patches
+        // Cannot use vremap since its effects aren't propagated to vest
+        //   see RHEO or SPH packages for examples of patches
         if (domain->deform_vremap)
           error->all(FLERR, "Fix smd/integrate_tlsph cannot be used with velocity remapping");
 }
diff --git a/src/MACHDYN/fix_smd_integrate_ulsph.cpp b/src/MACHDYN/fix_smd_integrate_ulsph.cpp
index 395946ba20..c6530c989b 100644
--- a/src/MACHDYN/fix_smd_integrate_ulsph.cpp
+++ b/src/MACHDYN/fix_smd_integrate_ulsph.cpp
@@ -145,8 +145,8 @@ void FixSMDIntegrateUlsph::init() {
         dtf = 0.5 * update->dt * force->ftm2v;
         vlimitsq = vlimit * vlimit;
 
-        // Cannot use vremap since its effects aren't       propagated to vest
-        //   see RHEO or SPH packages for examples patches
+        // Cannot use vremap since its effects aren't propagated to vest
+        //   see RHEO or SPH packages for examples of patches
         if (domain->deform_vremap)
           error->all(FLERR, "Fix smd/integrate_ulsph cannot be used with velocity remapping");
 }

From 3deffb0dfd96fb7b57d735762da56bc6d71694ad Mon Sep 17 00:00:00 2001
From: jtclemm <jtclemm@sandia.gov>
Date: Thu, 25 Jul 2024 18:10:27 -0600
Subject: [PATCH 085/169] typo

---
 src/SPH/compute_sph_e_atom.cpp | 2 +-
 1 file changed, 1 insertion(+), 1 deletion(-)

diff --git a/src/SPH/compute_sph_e_atom.cpp b/src/SPH/compute_sph_e_atom.cpp
index 8bb0622acd..b98fd97479 100644
--- a/src/SPH/compute_sph_e_atom.cpp
+++ b/src/SPH/compute_sph_e_atom.cpp
@@ -33,7 +33,7 @@ ComputeSPHEAtom::ComputeSPHEAtom(LAMMPS *lmp, int narg, char **arg) :
   if (narg != 3)
     error->all(FLERR,"Number of arguments for compute sph/e/atom command != 3");
   if (atom->esph_flag != 1)
-    error->all(FLERR,"Compute sph/e/atom requires atom attribut energy, e.g. in atom_style sph");
+    error->all(FLERR,"Compute sph/e/atom requires atom attribute energy, e.g. in atom_style sph");
 
   peratom_flag = 1;
   size_peratom_cols = 0;

From 68a6bc069330a2e6583af78e67f93be70e1c4bcf Mon Sep 17 00:00:00 2001
From: jtclemm <jtclemm@sandia.gov>
Date: Thu, 25 Jul 2024 18:15:34 -0600
Subject: [PATCH 086/169] Adding missing header file

---
 src/DPD-MESO/fix_mvv_dpd.cpp            |  1 +
 src/DPD-MESO/fix_mvv_edpd.cpp           |  1 +
 src/DPD-MESO/fix_mvv_tdpd.cpp           |  1 +
 src/DPD-SMOOTH/fix_rigid_meso.cpp       |  3 ++-
 src/MACHDYN/fix_smd_integrate_tlsph.cpp | 15 +++++++++------
 src/MACHDYN/fix_smd_integrate_ulsph.cpp | 15 +++++++++------
 6 files changed, 23 insertions(+), 13 deletions(-)

diff --git a/src/DPD-MESO/fix_mvv_dpd.cpp b/src/DPD-MESO/fix_mvv_dpd.cpp
index 5e91b4bad9..6b5440902b 100644
--- a/src/DPD-MESO/fix_mvv_dpd.cpp
+++ b/src/DPD-MESO/fix_mvv_dpd.cpp
@@ -24,6 +24,7 @@
 #include "fix_mvv_dpd.h"
 
 #include "atom.h"
+#include "domain.h"
 #include "error.h"
 #include "force.h"
 #include "update.h"
diff --git a/src/DPD-MESO/fix_mvv_edpd.cpp b/src/DPD-MESO/fix_mvv_edpd.cpp
index d34e9b5e5a..32a1608d6e 100644
--- a/src/DPD-MESO/fix_mvv_edpd.cpp
+++ b/src/DPD-MESO/fix_mvv_edpd.cpp
@@ -33,6 +33,7 @@
 #include "fix_mvv_edpd.h"
 
 #include "atom.h"
+#include "domain.h"
 #include "error.h"
 #include "force.h"
 #include "update.h"
diff --git a/src/DPD-MESO/fix_mvv_tdpd.cpp b/src/DPD-MESO/fix_mvv_tdpd.cpp
index a34c86b6dd..d4e2d8a5c9 100644
--- a/src/DPD-MESO/fix_mvv_tdpd.cpp
+++ b/src/DPD-MESO/fix_mvv_tdpd.cpp
@@ -29,6 +29,7 @@
 #include "fix_mvv_tdpd.h"
 
 #include "atom.h"
+#include "domain.h"
 #include "error.h"
 #include "force.h"
 #include "update.h"
diff --git a/src/DPD-SMOOTH/fix_rigid_meso.cpp b/src/DPD-SMOOTH/fix_rigid_meso.cpp
index 54fd72f924..3e8b07e6dc 100644
--- a/src/DPD-SMOOTH/fix_rigid_meso.cpp
+++ b/src/DPD-SMOOTH/fix_rigid_meso.cpp
@@ -29,11 +29,12 @@
 ------------------------------------------------------------------------- */
 
 #include "fix_rigid_meso.h"
+
 #include "math_extra.h"
 #include "atom.h"
 #include "domain.h"
-#include "memory.h"
 #include "error.h"
+#include "memory.h"
 
 using namespace LAMMPS_NS;
 using namespace FixConst;
diff --git a/src/MACHDYN/fix_smd_integrate_tlsph.cpp b/src/MACHDYN/fix_smd_integrate_tlsph.cpp
index e00c88bc22..ee617c1577 100644
--- a/src/MACHDYN/fix_smd_integrate_tlsph.cpp
+++ b/src/MACHDYN/fix_smd_integrate_tlsph.cpp
@@ -24,15 +24,18 @@
  ------------------------------------------------------------------------- */
 
 #include "fix_smd_integrate_tlsph.h"
+
+#include "atom.h"
+#include "comm.h"
+#include "domain.h"
+#include "error.h"
+#include "force.h"
+#include "pair.h"
+#include "update.h"
+
 #include <cmath>
 #include <cstring>
 #include <Eigen/Eigen>
-#include "atom.h"
-#include "force.h"
-#include "update.h"
-#include "error.h"
-#include "pair.h"
-#include "comm.h"
 
 using namespace Eigen;
 using namespace LAMMPS_NS;
diff --git a/src/MACHDYN/fix_smd_integrate_ulsph.cpp b/src/MACHDYN/fix_smd_integrate_ulsph.cpp
index c6530c989b..6e2934c2ec 100644
--- a/src/MACHDYN/fix_smd_integrate_ulsph.cpp
+++ b/src/MACHDYN/fix_smd_integrate_ulsph.cpp
@@ -24,15 +24,18 @@
  ------------------------------------------------------------------------- */
 
 #include "fix_smd_integrate_ulsph.h"
+
+#include "atom.h"
+#include "comm.h"
+#include "domain.h"
+#include "error.h"
+#include "force.h"
+#include "pair.h"
+#include "update.h"
+
 #include <cmath>
 #include <cstring>
 #include <Eigen/Eigen>
-#include "atom.h"
-#include "comm.h"
-#include "force.h"
-#include "update.h"
-#include "error.h"
-#include "pair.h"
 
 using namespace Eigen;
 using namespace LAMMPS_NS;

From 1a034af7d53760e6f92f4f701b8eb1982984a518 Mon Sep 17 00:00:00 2001
From: Axel Kohlmeyer <akohlmey@gmail.com>
Date: Thu, 25 Jul 2024 21:14:38 -0400
Subject: [PATCH 087/169] fix logic bug

---
 src/RIGID/fix_shake.cpp | 8 ++++----
 1 file changed, 4 insertions(+), 4 deletions(-)

diff --git a/src/RIGID/fix_shake.cpp b/src/RIGID/fix_shake.cpp
index 51b9eb8f78..049f3fb49c 100644
--- a/src/RIGID/fix_shake.cpp
+++ b/src/RIGID/fix_shake.cpp
@@ -112,10 +112,10 @@ FixShake::FixShake(LAMMPS *lmp, int narg, char **arg) :
   bool allow_typelabels = (atom->labelmapflag != 0);
   if (allow_typelabels) {
     for (int i = Atom::ATOM; i < Atom::DIHEDRAL; ++i) {
-      if ((atom->lmap->find("b", i) < 0) ||
-          (atom->lmap->find("a", i) < 0) ||
-          (atom->lmap->find("t", i) < 0) ||
-          (atom->lmap->find("m", i) < 0)) allow_typelabels = false;
+      if ((atom->lmap->find("b", i) >= 0) ||
+          (atom->lmap->find("a", i) >= 0) ||
+          (atom->lmap->find("t", i) >= 0) ||
+          (atom->lmap->find("m", i) >= 0)) allow_typelabels = false;
     }
     if (!allow_typelabels && (comm->me == 0))
       error->warning(FLERR, "At least one typelabel conflicts with a fix shake option: "

From c343287f2c714f6e8522fbfecb2ed703ba8b933b Mon Sep 17 00:00:00 2001
From: Axel Kohlmeyer <akohlmey@gmail.com>
Date: Thu, 25 Jul 2024 21:15:16 -0400
Subject: [PATCH 088/169] add conditional typelabel support

---
 src/RIGID/fix_shake.cpp | 33 +++++++++++++++++++++------------
 1 file changed, 21 insertions(+), 12 deletions(-)

diff --git a/src/RIGID/fix_shake.cpp b/src/RIGID/fix_shake.cpp
index 049f3fb49c..41708823bb 100644
--- a/src/RIGID/fix_shake.cpp
+++ b/src/RIGID/fix_shake.cpp
@@ -99,6 +99,7 @@ FixShake::FixShake(LAMMPS *lmp, int narg, char **arg) :
   comm_forward = 3;
 
   // parse SHAKE args
+
   auto mystyle = fmt::format("fix {}", style);
 
   if (narg < 8) utils::missing_cmd_args(FLERR, mystyle, error);
@@ -140,6 +141,7 @@ FixShake::FixShake(LAMMPS *lmp, int narg, char **arg) :
   char mode = '\0';
   int next = 6;
   while (next < narg) {
+    int i = -1;
     if (strcmp(arg[next],"b") == 0) mode = 'b';
     else if (strcmp(arg[next],"a") == 0) mode = 'a';
     else if (strcmp(arg[next],"t") == 0) mode = 't';
@@ -147,33 +149,40 @@ FixShake::FixShake(LAMMPS *lmp, int narg, char **arg) :
       mode = 'm';
       atom->check_mass(FLERR);
 
-    // break if keyword that is not b,a,t,m
+    // break if known optional keyword
 
-    } else if (isalpha(arg[next][0])) break;
+    } else if ((strcmp(arg[next], "mol") == 0) || (strcmp(arg[next], "kbond") == 0)) {
+      break;
 
-    // read numeric args of b,a,t,m
+    // get numeric types for b, a, t, or m keywords.
+
+    } else if (mode == 'b') {
+      if (allow_typelabels) i = utils::expand_type_int(FLERR, arg[next], Atom::BOND, lmp);
+      else i = utils::inumeric(FLERR, arg[next], false, lmp);
 
-    else if (mode == 'b') {
-      int i = utils::inumeric(FLERR,arg[next],false,lmp);
       if (i < 1 || i > atom->nbondtypes)
-        error->all(FLERR,"Invalid bond type index for {}", mystyle);
+        error->all(FLERR,"Invalid bond type {} index for {}", arg[next], mystyle);
       bond_flag[i] = 1;
 
     } else if (mode == 'a') {
-      int i = utils::inumeric(FLERR,arg[next],false,lmp);
+      if (allow_typelabels) i = utils::expand_type_int(FLERR, arg[next], Atom::ANGLE, lmp);
+      else i = utils::inumeric(FLERR, arg[next], false, lmp);
+
       if (i < 1 || i > atom->nangletypes)
-        error->all(FLERR,"Invalid angle type index for {}", mystyle);
+        error->all(FLERR,"Invalid angle type {} for {}", arg[next], mystyle);
       angle_flag[i] = 1;
 
     } else if (mode == 't') {
-      int i = utils::inumeric(FLERR,arg[next],false,lmp);
+      if (allow_typelabels) i = utils::expand_type_int(FLERR, arg[next], Atom::ATOM, lmp);
+      else i = utils::inumeric(FLERR, arg[next], false, lmp);
+
       if (i < 1 || i > atom->ntypes)
-        error->all(FLERR,"Invalid atom type index for {}", mystyle);
+        error->all(FLERR,"Invalid atom type {} for {}", arg[next], mystyle);
       type_flag[i] = 1;
 
     } else if (mode == 'm') {
-      double massone = utils::numeric(FLERR,arg[next],false,lmp);
-      if (massone == 0.0) error->all(FLERR,"Invalid atom mass for {}", mystyle);
+      double massone = utils::numeric(FLERR, arg[next], false, lmp);
+      if (massone == 0.0) error->all(FLERR,"Invalid atom mass {} for {}", arg[next], mystyle);
       if (nmass == atom->ntypes)
         error->all(FLERR,"Too many masses for {}", mystyle);
       mass_list[nmass++] = massone;

From df4ae4128306208415a69f451434f6f330abc318 Mon Sep 17 00:00:00 2001
From: Axel Kohlmeyer <akohlmey@gmail.com>
Date: Thu, 25 Jul 2024 21:25:14 -0400
Subject: [PATCH 089/169] update docs for added typelabel support

---
 doc/src/fix_shake.rst    | 13 ++++++--
 doc/src/neigh_modify.rst | 68 +++++++++++++++++++++-------------------
 2 files changed, 46 insertions(+), 35 deletions(-)

diff --git a/doc/src/fix_shake.rst b/doc/src/fix_shake.rst
index 73caa9c668..3d1e57fcd8 100644
--- a/doc/src/fix_shake.rst
+++ b/doc/src/fix_shake.rst
@@ -27,9 +27,9 @@ Syntax
 
   .. parsed-literal::
 
-       *b* values = one or more bond types
-       *a* values = one or more angle types
-       *t* values = one or more atom types
+       *b* values = one or more bond types (may use typelabels)
+       *a* values = one or more angle types  (may use typelabels)
+       *t* values = one or more atom types (may use typelabels)
        *m* value = one or more mass values
 
 * zero or more keyword/value pairs may be appended
@@ -137,6 +137,13 @@ constrained (within a fudge factor of MASSDELTA specified in
 both bonds in the angle are constrained then the angle will also be
 constrained if its type is in the list.
 
+.. versionchanged:: TBD
+
+The types may be given as typelabels for as long as none of the
+typelabels are called *b*, *a*, *t*, or *m*.  In those cases the type
+arguments would be ambiguous and thus support for typelabels will be
+disabled instead.
+
 For all constraints, a particular bond is only constrained if both
 atoms in the bond are in the group specified with the SHAKE fix.
 
diff --git a/doc/src/neigh_modify.rst b/doc/src/neigh_modify.rst
index 3ec6578b3f..8182d69db1 100644
--- a/doc/src/neigh_modify.rst
+++ b/doc/src/neigh_modify.rst
@@ -32,7 +32,7 @@ Syntax
          group-ID = only build pair neighbor lists for atoms in this group
        *exclude* values:
          *type* M N
-           M,N = exclude if one atom in pair is type M, other is type N
+           M,N = exclude if one atom in pair is type M, other is type N (M and N may be typelabels)
          *group* group1-ID group2-ID
            group1-ID,group2-ID = exclude if one atom is in 1st group, other in 2nd
          *molecule/intra* group-ID
@@ -159,15 +159,19 @@ sample scenarios where this is useful:
 * When one or more rigid bodies are specified, interactions within each
   body can be turned off to save needless computation.  See the :doc:`fix rigid <fix_rigid>` command for more details.
 
-The *exclude type* option turns off the pairwise interaction if one
-atom is of type M and the other of type N.  M can equal N.  The
-*exclude group* option turns off the interaction if one atom is in the
-first group and the other is the second.  Group1-ID can equal
-group2-ID.  The *exclude molecule/intra* option turns off the
-interaction if both atoms are in the specified group and in the same
-molecule, as determined by their molecule ID.  The *exclude
-molecule/inter* turns off the interaction between pairs of atoms that
-have different molecule IDs and are both in the specified group.
+.. versionchanged:: TBD
+
+   Support for typelabels was added.
+
+The *exclude type* option turns off the pairwise interaction if one atom
+is of type M and the other of type N.  M can equal N.  The *exclude
+group* option turns off the interaction if one atom is in the first
+group and the other is the second.  Group1-ID can equal group2-ID.  The
+*exclude molecule/intra* option turns off the interaction if both atoms
+are in the specified group and in the same molecule, as determined by
+their molecule ID.  The *exclude molecule/inter* turns off the
+interaction between pairs of atoms that have different molecule IDs and
+are both in the specified group.
 
 Each of the exclude options can be specified multiple times.  The
 *exclude type* option is the most efficient option to use; it requires
@@ -219,34 +223,34 @@ atom can have.
 The *binsize* option allows you to specify what size of bins will be
 used in neighbor list construction to sort and find neighboring atoms.
 By default, for :doc:`neighbor style bin <neighbor>`, LAMMPS uses bins
-that are 1/2 the size of the maximum pair cutoff.  For :doc:`neighbor style multi <neighbor>`,
-the bins are 1/2 the size of the collection interaction cutoff.
-Typically these are good values for minimizing the time for
-neighbor list construction.  This setting overrides the default.
-If you make it too big, there is little overhead due to
+that are 1/2 the size of the maximum pair cutoff.  For :doc:`neighbor
+style multi <neighbor>`, the bins are 1/2 the size of the collection
+interaction cutoff.  Typically these are good values for minimizing the
+time for neighbor list construction.  This setting overrides the
+default.  If you make it too big, there is little overhead due to
 looping over bins, but more atoms are checked.  If you make it too
-small, the optimal number of atoms is checked, but bin overhead goes
-up.  If you set the binsize to 0.0, LAMMPS will use the default
-binsize of 1/2 the cutoff.
+small, the optimal number of atoms is checked, but bin overhead goes up.
+If you set the binsize to 0.0, LAMMPS will use the default binsize of
+1/2 the cutoff.
 
 The *collection/type* option allows you to define collections of atom
-types, used by the *multi* neighbor mode. By grouping atom types with
-similar physical size or interaction cutoff lengths, one may be able
-to improve performance by reducing
-overhead. You must first specify the number of collections N to be
-defined followed by N lists of types. Each list consists of a series of type
-ranges separated by commas. The range can be specified as a
-single numeric value, or a wildcard asterisk can be used to specify a range
-of values.  This takes the form "\*" or "\*n" or "n\*" or "m\*n".  For
-example, if M = the number of atom types, then an asterisk with no numeric
-values means all types from 1 to M.  A leading asterisk means all types
-from 1 to n (inclusive).  A trailing asterisk means all types from n to M
-(inclusive).  A middle asterisk means all types from m to n (inclusive).
-Note that all atom types must be included in exactly one of the N collections.
+types, used by the *multi* neighbor mode.  By grouping atom types with
+similar physical size or interaction cutoff lengths, one may be able to
+improve performance by reducing overhead.  You must first specify the
+number of collections N to be defined followed by N lists of types.
+Each list consists of a series of type ranges separated by commas. The
+range can be specified as a single numeric value, or a wildcard asterisk
+can be used to specify a range of values.  This takes the form "\*" or
+"\*n" or "n\*" or "m\*n".  For example, if M = the number of atom types,
+then an asterisk with no numeric values means all types from 1 to M.  A
+leading asterisk means all types from 1 to n (inclusive).  A trailing
+asterisk means all types from n to M (inclusive).  A middle asterisk
+means all types from m to n (inclusive).  Note that all atom types must
+be included in exactly one of the N collections.
 
 The *collection/interval* option provides a similar capability.  This
 command allows a user to define collections by specifying a series of
-cutoff intervals. LAMMPS will automatically sort atoms into these
+cutoff intervals.  LAMMPS will automatically sort atoms into these
 intervals based on their type-dependent cutoffs or their finite size.
 You must first specify the number of collections N to be defined
 followed by N values representing the upper cutoff of each interval.

From c8818a16c55db4d653e667bcc95777f66d496ed0 Mon Sep 17 00:00:00 2001
From: Axel Kohlmeyer <akohlmey@gmail.com>
Date: Thu, 25 Jul 2024 22:14:06 -0400
Subject: [PATCH 090/169] Add menu entries to open LAMMPS tutorial website

---
 doc/src/Howto_lammps_gui.rst                |   9 ++++++---
 doc/utils/sphinx-config/false_positives.txt |   1 +
 tools/lammps-gui/CMakeLists.txt             |   2 +-
 tools/lammps-gui/codeeditor.cpp             |  11 +++++++++++
 tools/lammps-gui/codeeditor.h               |   1 +
 tools/lammps-gui/icons/help-browser.png     | Bin 5073 -> 4071 bytes
 tools/lammps-gui/icons/help-tutorial.png    | Bin 0 -> 3414 bytes
 tools/lammps-gui/lammpsgui.cpp              |   6 ++++++
 tools/lammps-gui/lammpsgui.h                |   1 +
 tools/lammps-gui/lammpsgui.qrc              |   1 +
 tools/lammps-gui/lammpsgui.ui               |  14 +++++++++++++-
 11 files changed, 41 insertions(+), 5 deletions(-)
 create mode 100644 tools/lammps-gui/icons/help-tutorial.png

diff --git a/doc/src/Howto_lammps_gui.rst b/doc/src/Howto_lammps_gui.rst
index a91a46ad3c..baae66bb40 100644
--- a/doc/src/Howto_lammps_gui.rst
+++ b/doc/src/Howto_lammps_gui.rst
@@ -559,6 +559,9 @@ a minimal description of LAMMPS-GUI.  The ``LAMMPS-GUI Howto`` entry
 will open this documentation page from the online documentation in a web
 browser window.  The ``LAMMPS Manual`` entry will open the main page of
 the LAMMPS online documentation in a web browser window.
+The ``LAMMPS Tutorial`` entry will open the main page of the set of
+LAMMPS tutorials authored and maintained by Simon Gravelle at
+https://lammpstutorials.github.io/ in a web browser window.
 
 -----
 
@@ -744,12 +747,12 @@ available (On macOS use the Command key instead of Ctrl/Control).
      - Reformat line
      - Shift+TAB
      - Show Completions
-   * - Ctrl+Shift+Enter
+   * - Ctrl+Shift+T
+     - LAMMPS Tutorial
+     - Ctrl+Shift+Enter
      - Run File
      -
      -
-     -
-     -
 
 Further editing keybindings `are documented with the Qt documentation
 <https://doc.qt.io/qt-5/qplaintextedit.html#editing-key-bindings>`_.  In
diff --git a/doc/utils/sphinx-config/false_positives.txt b/doc/utils/sphinx-config/false_positives.txt
index d18ab66181..649834ed7f 100644
--- a/doc/utils/sphinx-config/false_positives.txt
+++ b/doc/utils/sphinx-config/false_positives.txt
@@ -1355,6 +1355,7 @@ Grama
 grana
 granregion
 graphene
+Gravelle
 Greathouse
 greenyellow
 Greffet
diff --git a/tools/lammps-gui/CMakeLists.txt b/tools/lammps-gui/CMakeLists.txt
index 435516a521..0b307a43cc 100644
--- a/tools/lammps-gui/CMakeLists.txt
+++ b/tools/lammps-gui/CMakeLists.txt
@@ -199,7 +199,7 @@ if(APPLE)
     MACOSX_BUNDLE_BUNDLE_VERSION ${PROJECT_VERSION}
     MACOSX_BUNDLE_SHORT_VERSION_STRING ${PROJECT_VERSION_MAJOR}.${PROJECT_VERSION_MINOR}
     MACOSX_BUNDLE_ICON_FILE lammps.icns
-    MACOSX_BUNDLE_COPYRIGHT "(c) 2003 - 2023, The LAMMPS Developers"
+    MACOSX_BUNDLE_COPYRIGHT "(c) 2003 - 2024, The LAMMPS Developers"
     MACOSX_BUNDLE TRUE
   )
   # additional targets to populate the bundle tree and create the .dmg image file
diff --git a/tools/lammps-gui/codeeditor.cpp b/tools/lammps-gui/codeeditor.cpp
index 2d349e28ab..c4690c3d7f 100644
--- a/tools/lammps-gui/codeeditor.cpp
+++ b/tools/lammps-gui/codeeditor.cpp
@@ -775,6 +775,11 @@ void CodeEditor::contextMenuEvent(QContextMenuEvent *event)
     action->setData(QString());
     connect(action, &QAction::triggered, this, &CodeEditor::open_help);
 
+    action = menu->addAction(QString("LAMMPS Tutorial"));
+    action->setIcon(QIcon(":/icons/help-tutorial.png"));
+    action->setData(QString("https://lammpstutorials.github.io/"));
+    connect(action, &QAction::triggered, this, &CodeEditor::open_url);
+
     menu->exec(event->globalPos());
     delete menu;
 }
@@ -1208,6 +1213,12 @@ void CodeEditor::open_help()
         QUrl(QString("https://docs.lammps.org/%1").arg(act->data().toString())));
 }
 
+void CodeEditor::open_url()
+{
+    auto *act = qobject_cast<QAction *>(sender());
+    QDesktopServices::openUrl(QUrl(act->data().toString()));
+}
+
 void CodeEditor::view_file()
 {
     auto *act    = qobject_cast<QAction *>(sender());
diff --git a/tools/lammps-gui/codeeditor.h b/tools/lammps-gui/codeeditor.h
index b36f0d8de0..978dc41d3b 100644
--- a/tools/lammps-gui/codeeditor.h
+++ b/tools/lammps-gui/codeeditor.h
@@ -78,6 +78,7 @@ private slots:
     void get_help();
     void find_help(QString &page, QString &help);
     void open_help();
+    void open_url();
     void view_file();
     void reformatCurrentLine();
     void runCompletion();
diff --git a/tools/lammps-gui/icons/help-browser.png b/tools/lammps-gui/icons/help-browser.png
index f3edf2c430bdfaebd9565afc32e692b3a68dd3fe..f61fca45731edc92424a84448c002bb3e130eba4 100644
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diff --git a/tools/lammps-gui/lammpsgui.cpp b/tools/lammps-gui/lammpsgui.cpp
index 99fc75d869..18d4e67a2d 100644
--- a/tools/lammps-gui/lammpsgui.cpp
+++ b/tools/lammps-gui/lammpsgui.cpp
@@ -210,6 +210,7 @@ LammpsGui::LammpsGui(QWidget *parent, const char *filename) :
     connect(ui->action_Help, &QAction::triggered, this, &LammpsGui::help);
     connect(ui->actionLAMMPS_GUI_Howto, &QAction::triggered, this, &LammpsGui::howto);
     connect(ui->actionLAMMPS_Manual, &QAction::triggered, this, &LammpsGui::manual);
+    connect(ui->actionLAMMPS_Tutorial, &QAction::triggered, this, &LammpsGui::tutorial);
     connect(ui->actionPreferences, &QAction::triggered, this, &LammpsGui::preferences);
     connect(ui->actionDefaults, &QAction::triggered, this, &LammpsGui::defaults);
     connect(ui->actionView_in_OVITO, &QAction::triggered, this, &LammpsGui::start_exe);
@@ -1332,6 +1333,11 @@ void LammpsGui::manual()
     QDesktopServices::openUrl(QUrl("https://docs.lammps.org/"));
 }
 
+void LammpsGui::tutorial()
+{
+    QDesktopServices::openUrl(QUrl("https://lammpstutorials.github.io/"));
+}
+
 void LammpsGui::howto()
 {
     QDesktopServices::openUrl(QUrl("https://docs.lammps.org/Howto_lammps_gui.html"));
diff --git a/tools/lammps-gui/lammpsgui.h b/tools/lammps-gui/lammpsgui.h
index f41266b485..eb8618125b 100644
--- a/tools/lammps-gui/lammpsgui.h
+++ b/tools/lammps-gui/lammpsgui.h
@@ -99,6 +99,7 @@ private slots:
     void about();
     void help();
     void manual();
+    void tutorial();
     void howto();
     void logupdate();
     void modified();
diff --git a/tools/lammps-gui/lammpsgui.qrc b/tools/lammps-gui/lammpsgui.qrc
index b4bf6b578d..8cb3f3244e 100644
--- a/tools/lammps-gui/lammpsgui.qrc
+++ b/tools/lammps-gui/lammpsgui.qrc
@@ -40,6 +40,7 @@
     <file>icons/help-about.png</file>
     <file>icons/help-browser.png</file>
     <file>icons/help-faq.png</file>
+    <file>icons/help-tutorial.png</file>
     <file>icons/image-x-generic.png</file>
     <file>icons/media-playback-start-2.png</file>
     <file>icons/media-playlist-repeat.png</file>
diff --git a/tools/lammps-gui/lammpsgui.ui b/tools/lammps-gui/lammpsgui.ui
index d0354feb6c..2607e715b9 100644
--- a/tools/lammps-gui/lammpsgui.ui
+++ b/tools/lammps-gui/lammpsgui.ui
@@ -86,6 +86,7 @@
     <addaction name="action_Help"/>
     <addaction name="actionLAMMPS_GUI_Howto"/>
     <addaction name="actionLAMMPS_Manual"/>
+    <addaction name="actionLAMMPS_Tutorial"/>
    </widget>
    <widget class="QMenu" name="menu_View">
     <property name="title">
@@ -313,6 +314,17 @@
     <string>Ctrl+Shift+M</string>
    </property>
   </action>
+  <action name="actionLAMMPS_Tutorial">
+   <property name="icon">
+    <iconset theme=":/icons/help-tutorial.png"/>
+   </property>
+   <property name="text">
+    <string>LAMMPS &amp;Tutorial</string>
+   </property>
+   <property name="shortcut">
+    <string>Ctrl+Shift+T</string>
+   </property>
+  </action>
   <action name="actionDefaults">
    <property name="icon">
     <iconset theme=":/icons/document-revert.png"/>
@@ -454,7 +466,7 @@
     <iconset theme=":/icons/system-help.png"/>
    </property>
    <property name="text">
-    <string>LAMMPS-GUI Howto</string>
+    <string>LAMMPS-&amp;GUI Howto</string>
    </property>
    <property name="shortcut">
     <string>Ctrl+Shift+G</string>

From 7bae7ea2f7334aef4bdae699c9e3c0aec1c508e9 Mon Sep 17 00:00:00 2001
From: Axel Kohlmeyer <akohlmey@gmail.com>
Date: Fri, 26 Jul 2024 10:04:39 -0400
Subject: [PATCH 091/169] add export to YAML to chart viewer

---
 tools/lammps-gui/CMakeLists.txt             |   2 +-
 tools/lammps-gui/TODO.md                    |   3 +-
 tools/lammps-gui/chartviewer.cpp            |  40 +++++++++++++++++++-
 tools/lammps-gui/chartviewer.h              |   3 +-
 tools/lammps-gui/icons/application-yaml.png | Bin 0 -> 2872 bytes
 tools/lammps-gui/lammpsgui.qrc              |   1 +
 6 files changed, 44 insertions(+), 5 deletions(-)
 create mode 100644 tools/lammps-gui/icons/application-yaml.png

diff --git a/tools/lammps-gui/CMakeLists.txt b/tools/lammps-gui/CMakeLists.txt
index 0b307a43cc..3609cf6297 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 1.6.3 LANGUAGES CXX)
+project(lammps-gui VERSION 1.6.4 LANGUAGES CXX)
 
 set(CMAKE_AUTOUIC ON)
 set(CMAKE_AUTOMOC ON)
diff --git a/tools/lammps-gui/TODO.md b/tools/lammps-gui/TODO.md
index d0b78b5591..e44d477a3a 100644
--- a/tools/lammps-gui/TODO.md
+++ b/tools/lammps-gui/TODO.md
@@ -2,8 +2,7 @@ LAMMPS-GUI TODO list:
 
 # Short term goals (v1.x)
 
-- add a "file viewer", also view file option in editor context menu if word under cursor is a file
-- add "export to YAML" to chart viewer.
+- bundle LAMMPS tutorial input files
 
 - implement indenting regions for (nested) loops?
 - implement data file manager GUI with the following features:
diff --git a/tools/lammps-gui/chartviewer.cpp b/tools/lammps-gui/chartviewer.cpp
index d176dd98b7..38ea9d1f0d 100644
--- a/tools/lammps-gui/chartviewer.cpp
+++ b/tools/lammps-gui/chartviewer.cpp
@@ -36,7 +36,9 @@
 using namespace QtCharts;
 
 ChartWindow::ChartWindow(const QString &_filename, QWidget *parent) :
-    QWidget(parent), menu(new QMenuBar), file(new QMenu("&File")), filename(_filename)
+    QWidget(parent), menu(new QMenuBar), file(new QMenu("&File")),
+    saveAsAct(nullptr), exportCsvAct(nullptr), exportDatAct(nullptr), exportYamlAct(nullptr),
+    closeAct(nullptr), stopAct(nullptr), quitAct(nullptr), filename(_filename)
 {
     auto *top = new QHBoxLayout;
     menu->addMenu(file);
@@ -61,6 +63,8 @@ ChartWindow::ChartWindow(const QString &_filename, QWidget *parent) :
     exportCsvAct->setIcon(QIcon(":/icons/application-calc.png"));
     exportDatAct = file->addAction("Export data to &Gnuplot...", this, &ChartWindow::exportDat);
     exportDatAct->setIcon(QIcon(":/icons/application-plot.png"));
+    exportYamlAct = file->addAction("Export data to &YAML...", this, &ChartWindow::exportYaml);
+    exportYamlAct->setIcon(QIcon(":/icons/yaml-file-icon.png"));
     file->addSeparator();
     stopAct = file->addAction("Stop &Run", this, &ChartWindow::stop_run);
     stopAct->setIcon(QIcon(":/icons/process-stop.png"));
@@ -227,6 +231,40 @@ void ChartWindow::exportCsv()
         }
     }
 }
+void ChartWindow::exportYaml()
+{
+    if (charts.empty()) return;
+    QString defaultname = filename + ".yaml";
+    if (filename.isEmpty()) defaultname = "lammpsdata.yaml";
+    QString fileName = QFileDialog::getSaveFileName(this, "Save Chart as YAML data", defaultname,
+                                                    "Image Files (*.yaml, *.yml)");
+    if (!fileName.isEmpty()) {
+        QFile file(fileName);
+        if (file.open(QIODevice::WriteOnly | QIODevice::Text)) {
+            QTextStream out(&file);
+            out.setRealNumberPrecision(8);
+            out << "---\n";
+
+            out << "keywords: ['Step'";
+            for (auto &c : charts)
+                out << ", " << c->get_title();
+            out << "]\n";
+
+            out << "data: \n";
+            int lines = charts[0]->get_count();
+            for (int i = 0; i < lines; ++i) {
+                // timestep
+                out << "  - [" << charts[0]->get_step(i);
+                // data
+                for (auto &c : charts)
+                    out << ", " << c->get_data(i);
+                out << "]\n";
+            }
+            out << "...\n";
+            file.close();
+        }
+    }
+}
 
 void ChartWindow::change_chart(int)
 {
diff --git a/tools/lammps-gui/chartviewer.h b/tools/lammps-gui/chartviewer.h
index da0468eaf8..42afe0a9b8 100644
--- a/tools/lammps-gui/chartviewer.h
+++ b/tools/lammps-gui/chartviewer.h
@@ -50,6 +50,7 @@ private slots:
     void saveAs();
     void exportDat();
     void exportCsv();
+    void exportYaml();
 
     void change_chart(int index);
 
@@ -61,7 +62,7 @@ private:
     QMenuBar *menu;
     QMenu *file;
     QComboBox *columns;
-    QAction *saveAsAct, *exportCsvAct, *exportDatAct;
+    QAction *saveAsAct, *exportCsvAct, *exportDatAct, *exportYamlAct;
     QAction *closeAct, *stopAct, *quitAct;
 
     QString filename;
diff --git a/tools/lammps-gui/icons/application-yaml.png b/tools/lammps-gui/icons/application-yaml.png
new file mode 100644
index 0000000000000000000000000000000000000000..d1457147d4af6630b8f4528b3173a2ef6e09ef89
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diff --git a/tools/lammps-gui/lammpsgui.qrc b/tools/lammps-gui/lammpsgui.qrc
index 8cb3f3244e..fa09b6426b 100644
--- a/tools/lammps-gui/lammpsgui.qrc
+++ b/tools/lammps-gui/lammpsgui.qrc
@@ -9,6 +9,7 @@
     <file>icons/application-calc.png</file>
     <file>icons/application-exit.png</file>
     <file>icons/application-plot.png</file>
+    <file>icons/application-yaml.png</file>
     <file>icons/axes-img.png</file>
     <file>icons/document-new.png</file>
     <file>icons/document-open-recent.png</file>

From c0c69af70912240981f2b9c7a2810635aad91ace Mon Sep 17 00:00:00 2001
From: Axel Kohlmeyer <akohlmey@gmail.com>
Date: Fri, 26 Jul 2024 10:19:15 -0400
Subject: [PATCH 092/169] update LAMMPS-GUI howto docs

---
 doc/src/Howto_lammps_gui.rst | 18 ++++++++++++++----
 1 file changed, 14 insertions(+), 4 deletions(-)

diff --git a/doc/src/Howto_lammps_gui.rst b/doc/src/Howto_lammps_gui.rst
index baae66bb40..b64e343de7 100644
--- a/doc/src/Howto_lammps_gui.rst
+++ b/doc/src/Howto_lammps_gui.rst
@@ -235,20 +235,30 @@ run number that this chart window corresponds to.  Same as for the
 *Output* window, the chart window is replaced on each new run, but the
 behavior can be changed in the preferences dialog.
 
+.. versionadded:: 1.6
+
+   Support for YAML export added
+
 From the ``File`` menu on the top left, it is possible to save an image
 of the currently displayed plot or export the data in either plain text
 columns (for use by plotting tools like `gnuplot
 <http://www.gnuplot.info/>`_ or `grace
-<https://plasma-gate.weizmann.ac.il/Grace/>`_), or as CSV data which can
-be imported for further processing with Microsoft Excel or `pandas
-<https://pandas.pydata.org/>`_
+<https://plasma-gate.weizmann.ac.il/Grace/>`_), as CSV data which can be
+imported for further processing with Microsoft Excel `LibreOffice Calc
+<https://www.libreoffice.org/>`_ or with Python via `pandas
+<https://pandas.pydata.org/>`_, or as YAML which can be imported into
+Python with `PyYAML <https://pyyaml.org/>`_ or pandas.
 
 Thermo output data from successive run commands in the input script is
 combined into a single data set unless the format, number, or names of
 output columns are changed with a :doc:`thermo_style <thermo_style>` or
 a :doc:`thermo_modify <thermo_modify>` command, or the current time step
 is reset with :doc:`reset_timestep <reset_timestep>`, or if a
-:doc:`clear <clear>` command is issued.
+:doc:`clear <clear>` command is issued.  This is where the YAML export
+from the *Charts* window differs from that of the *Output* window:
+here you get the compounded data set starting with the last change of
+output fields or timestep setting, while the export from the log will
+contain *all* YAML output but *segmented* into individual runs.
 
 Image Slide Show
 ----------------

From a2f461c688d28ec48a46013504fef8a1445e30f9 Mon Sep 17 00:00:00 2001
From: Axel Kohlmeyer <akohlmey@gmail.com>
Date: Fri, 26 Jul 2024 10:35:07 -0400
Subject: [PATCH 093/169] fix cut-n-paste doc issue

---
 doc/src/pair_born_gauss.rst | 2 +-
 1 file changed, 1 insertion(+), 1 deletion(-)

diff --git a/doc/src/pair_born_gauss.rst b/doc/src/pair_born_gauss.rst
index 97f0042ee7..58796438ad 100644
--- a/doc/src/pair_born_gauss.rst
+++ b/doc/src/pair_born_gauss.rst
@@ -19,7 +19,7 @@ Examples
 .. code-block:: LAMMPS
 
    pair_style born/gauss 10.0
-   pair_coeff 1 1 1 1 8.2464e13 12.48 0.042644277 0.44 3.56
+   pair_coeff 1 1 8.2464e13 12.48 0.042644277 0.44 3.56
 
 Description
 """""""""""

From e317c18e1e3f737433eb9923d419e3e9dc15271c Mon Sep 17 00:00:00 2001
From: "Megan J. McCarthy" <megmcca@sandia.gov>
Date: Fri, 26 Jul 2024 12:57:22 -0600
Subject: [PATCH 094/169] whitespace

---
 src/KOKKOS/angle_harmonic_kokkos.cpp    | 2 +-
 src/KOKKOS/dihedral_harmonic_kokkos.cpp | 2 +-
 src/KOKKOS/improper_harmonic_kokkos.cpp | 2 +-
 3 files changed, 3 insertions(+), 3 deletions(-)

diff --git a/src/KOKKOS/angle_harmonic_kokkos.cpp b/src/KOKKOS/angle_harmonic_kokkos.cpp
index 4e6aae9c1b..2b3c283732 100644
--- a/src/KOKKOS/angle_harmonic_kokkos.cpp
+++ b/src/KOKKOS/angle_harmonic_kokkos.cpp
@@ -72,7 +72,7 @@ void AngleHarmonicKokkos<DeviceType>::compute(int eflag_in, int vflag_in)
   // reallocate per-atom arrays if necessary
 
   if (eflag_atom) {
-    if(k_eatom.extent(0) < maxeatom) { 
+    if(k_eatom.extent(0) < maxeatom) {
     memoryKK->destroy_kokkos(k_eatom,eatom);
     memoryKK->create_kokkos(k_eatom,eatom,maxeatom,"angle:eatom");
     d_eatom = k_eatom.template view<DeviceType>();
diff --git a/src/KOKKOS/dihedral_harmonic_kokkos.cpp b/src/KOKKOS/dihedral_harmonic_kokkos.cpp
index c451c880ca..05babd69b4 100644
--- a/src/KOKKOS/dihedral_harmonic_kokkos.cpp
+++ b/src/KOKKOS/dihedral_harmonic_kokkos.cpp
@@ -75,7 +75,7 @@ void DihedralHarmonicKokkos<DeviceType>::compute(int eflag_in, int vflag_in)
   // reallocate per-atom arrays if necessary
 
   if (eflag_atom) {
-    if(k_eatom.extent(0) < maxeatom) { 
+    if(k_eatom.extent(0) < maxeatom) {
     memoryKK->destroy_kokkos(k_eatom,eatom);
     memoryKK->create_kokkos(k_eatom,eatom,maxeatom,"dihedral:eatom");
     d_eatom = k_eatom.view<DeviceType>();
diff --git a/src/KOKKOS/improper_harmonic_kokkos.cpp b/src/KOKKOS/improper_harmonic_kokkos.cpp
index 31eac00828..eafa7a08ec 100644
--- a/src/KOKKOS/improper_harmonic_kokkos.cpp
+++ b/src/KOKKOS/improper_harmonic_kokkos.cpp
@@ -74,7 +74,7 @@ void ImproperHarmonicKokkos<DeviceType>::compute(int eflag_in, int vflag_in)
   // reallocate per-atom arrays if necessary
 
   if (eflag_atom) {
-    if(k_eatom.extent(0) < maxeatom) { 
+    if(k_eatom.extent(0) < maxeatom) {
       memoryKK->destroy_kokkos(k_eatom,eatom);
       memoryKK->create_kokkos(k_eatom,eatom,maxeatom,"improper:eatom");
       d_eatom = k_eatom.template view<KKDeviceType>();

From e28de32a77f34d761497631703a7c93e07f5b5cd Mon Sep 17 00:00:00 2001
From: "Megan J. McCarthy" <megmcca@sandia.gov>
Date: Fri, 26 Jul 2024 13:06:17 -0600
Subject: [PATCH 095/169] update docs, kk accel style

---
 doc/src/Commands_bond.rst   | 6 +++---
 doc/src/angle_hybrid.rst    | 3 +++
 doc/src/dihedral_hybrid.rst | 3 +++
 doc/src/improper_hybrid.rst | 3 +++
 4 files changed, 12 insertions(+), 3 deletions(-)

diff --git a/doc/src/Commands_bond.rst b/doc/src/Commands_bond.rst
index eec6f7acf1..d0ca52748c 100644
--- a/doc/src/Commands_bond.rst
+++ b/doc/src/Commands_bond.rst
@@ -73,7 +73,7 @@ OPT.
 
    * :doc:`none <angle_none>`
    * :doc:`zero <angle_zero>`
-   * :doc:`hybrid <angle_hybrid>`
+   * :doc:`hybrid (k) <angle_hybrid>`
    *
    *
    *
@@ -119,7 +119,7 @@ OPT.
 
    * :doc:`none <dihedral_none>`
    * :doc:`zero <dihedral_zero>`
-   * :doc:`hybrid <dihedral_hybrid>`
+   * :doc:`hybrid (k) <dihedral_hybrid>`
    *
    *
    *
@@ -157,7 +157,7 @@ OPT.
 
    * :doc:`none <improper_none>`
    * :doc:`zero <improper_zero>`
-   * :doc:`hybrid <improper_hybrid>`
+   * :doc:`hybrid (k) <improper_hybrid>`
    *
    *
    *
diff --git a/doc/src/angle_hybrid.rst b/doc/src/angle_hybrid.rst
index cf8ea1a3fb..5eba42cd25 100644
--- a/doc/src/angle_hybrid.rst
+++ b/doc/src/angle_hybrid.rst
@@ -1,8 +1,11 @@
 .. index:: angle_style hybrid
+.. index:: angle_style hybrid/kk
 
 angle_style hybrid command
 ==========================
 
+Accelerator Variants: *hybrid/kk*
+
 Syntax
 """"""
 
diff --git a/doc/src/dihedral_hybrid.rst b/doc/src/dihedral_hybrid.rst
index 998a752275..b22fecef44 100644
--- a/doc/src/dihedral_hybrid.rst
+++ b/doc/src/dihedral_hybrid.rst
@@ -1,8 +1,11 @@
 .. index:: dihedral_style hybrid
+.. index:: dihedral_style hybrid/kk
 
 dihedral_style hybrid command
 =============================
 
+Accelerator Variants: *hybrid/kk*
+
 Syntax
 """"""
 
diff --git a/doc/src/improper_hybrid.rst b/doc/src/improper_hybrid.rst
index a829d9989c..c2f80bdd25 100644
--- a/doc/src/improper_hybrid.rst
+++ b/doc/src/improper_hybrid.rst
@@ -1,8 +1,11 @@
 .. index:: improper_style hybrid
+.. index:: improper_style hybrid/kk
 
 improper_style hybrid command
 =============================
 
+Accelerator Variants: *hybrid/kk*
+
 Syntax
 """"""
 

From 343d600410001d3d13bffe441184615f9a268b9a Mon Sep 17 00:00:00 2001
From: Axel Kohlmeyer <akohlmey@gmail.com>
Date: Fri, 26 Jul 2024 17:23:46 -0400
Subject: [PATCH 096/169] make docs consistent with rest of manual and rephrase
 fix shake changes

---
 doc/src/fix_shake.rst    | 19 +++++++++++--------
 doc/src/neigh_modify.rst |  4 ++--
 2 files changed, 13 insertions(+), 10 deletions(-)

diff --git a/doc/src/fix_shake.rst b/doc/src/fix_shake.rst
index 3d1e57fcd8..a81b797a29 100644
--- a/doc/src/fix_shake.rst
+++ b/doc/src/fix_shake.rst
@@ -27,9 +27,9 @@ Syntax
 
   .. parsed-literal::
 
-       *b* values = one or more bond types (may use typelabels)
-       *a* values = one or more angle types  (may use typelabels)
-       *t* values = one or more atom types (may use typelabels)
+       *b* values = one or more bond types (may use type labels)
+       *a* values = one or more angle types  (may use type labels)
+       *t* values = one or more atom types (may use type labels)
        *m* value = one or more mass values
 
 * zero or more keyword/value pairs may be appended
@@ -139,12 +139,15 @@ constrained if its type is in the list.
 
 .. versionchanged:: TBD
 
-The types may be given as typelabels for as long as none of the
-typelabels are called *b*, *a*, *t*, or *m*.  In those cases the type
-arguments would be ambiguous and thus support for typelabels will be
-disabled instead.
+The types may be given as type labels *only* if there is no atom, bond,
+or angle type label named *b*, *a*, *t*, or *m* defined in the
+simulation.  In that is the case, type labels cannot be used as
+constraint type index with these two fixes because the type labels would
+be incorrectly treated as a new type of constraint instead.  Thus,
+LAMMPS will print a warning and type label handling is disabled and
+numeric types must be used.
 
-For all constraints, a particular bond is only constrained if both
+For all constraints, a particular bond is only constrained if *both*
 atoms in the bond are in the group specified with the SHAKE fix.
 
 The degrees-of-freedom removed by SHAKE bonds and angles are accounted
diff --git a/doc/src/neigh_modify.rst b/doc/src/neigh_modify.rst
index 8182d69db1..63d7221c70 100644
--- a/doc/src/neigh_modify.rst
+++ b/doc/src/neigh_modify.rst
@@ -32,7 +32,7 @@ Syntax
          group-ID = only build pair neighbor lists for atoms in this group
        *exclude* values:
          *type* M N
-           M,N = exclude if one atom in pair is type M, other is type N (M and N may be typelabels)
+           M,N = exclude if one atom in pair is type M, other is type N (M and N may be type labels)
          *group* group1-ID group2-ID
            group1-ID,group2-ID = exclude if one atom is in 1st group, other in 2nd
          *molecule/intra* group-ID
@@ -161,7 +161,7 @@ sample scenarios where this is useful:
 
 .. versionchanged:: TBD
 
-   Support for typelabels was added.
+   Support for type labels was added.
 
 The *exclude type* option turns off the pairwise interaction if one atom
 is of type M and the other of type N.  M can equal N.  The *exclude

From ca2507135336894606138139f503ec42f6d52730 Mon Sep 17 00:00:00 2001
From: Axel Kohlmeyer <akohlmey@gmail.com>
Date: Fri, 26 Jul 2024 17:55:02 -0400
Subject: [PATCH 097/169] include generic accelerated style blurb

---
 doc/src/angle_hybrid.rst    | 4 ++++
 doc/src/dihedral_hybrid.rst | 4 ++++
 doc/src/improper_hybrid.rst | 4 ++++
 3 files changed, 12 insertions(+)

diff --git a/doc/src/angle_hybrid.rst b/doc/src/angle_hybrid.rst
index 5eba42cd25..c6371a9746 100644
--- a/doc/src/angle_hybrid.rst
+++ b/doc/src/angle_hybrid.rst
@@ -82,6 +82,10 @@ for specific angle types.
 
 ----------
 
+.. include:: accel_styles.rst
+
+----------
+
 Restrictions
 """"""""""""
 
diff --git a/doc/src/dihedral_hybrid.rst b/doc/src/dihedral_hybrid.rst
index b22fecef44..15d05487a5 100644
--- a/doc/src/dihedral_hybrid.rst
+++ b/doc/src/dihedral_hybrid.rst
@@ -83,6 +83,10 @@ for specific dihedral types.
 
 ----------
 
+.. include:: accel_styles.rst
+
+----------
+
 Restrictions
 """"""""""""
 
diff --git a/doc/src/improper_hybrid.rst b/doc/src/improper_hybrid.rst
index c2f80bdd25..eacc73017b 100644
--- a/doc/src/improper_hybrid.rst
+++ b/doc/src/improper_hybrid.rst
@@ -82,6 +82,10 @@ types.
 
 ----------
 
+.. include:: accel_styles.rst
+
+----------
+
 Restrictions
 """"""""""""
 

From cabde6549e7a295e789207e7923ddbb2f0197617 Mon Sep 17 00:00:00 2001
From: Axel Kohlmeyer <akohlmey@gmail.com>
Date: Fri, 26 Jul 2024 19:08:59 -0400
Subject: [PATCH 098/169] add backward compatibility with inputs created before
 the rename of SDK to SPICA

---
 src/KOKKOS/angle_spica_kokkos.h | 3 +++
 1 file changed, 3 insertions(+)

diff --git a/src/KOKKOS/angle_spica_kokkos.h b/src/KOKKOS/angle_spica_kokkos.h
index 4865c684a2..7b96e9b8a9 100644
--- a/src/KOKKOS/angle_spica_kokkos.h
+++ b/src/KOKKOS/angle_spica_kokkos.h
@@ -16,6 +16,9 @@
 AngleStyle(spica/kk,AngleSPICAKokkos<LMPDeviceType>);
 AngleStyle(spica/kk/device,AngleSPICAKokkos<LMPDeviceType>);
 AngleStyle(spica/kk/host,AngleSPICAKokkos<LMPHostType>);
+AngleStyle(sdk/kk,AngleSPICAKokkos<LMPDeviceType>);
+AngleStyle(sdk/kk/device,AngleSPICAKokkos<LMPDeviceType>);
+AngleStyle(sdk/kk/host,AngleSPICAKokkos<LMPHostType>);
 // clang-format on
 #else
 

From 2a99b9957dc33cf84852f9184356c2ea6e7c8d75 Mon Sep 17 00:00:00 2001
From: Axel Kohlmeyer <akohlmey@gmail.com>
Date: Fri, 26 Jul 2024 19:34:23 -0400
Subject: [PATCH 099/169] simplify and shorten charmmfsw example. add reference
 logs.

---
 examples/charmmfsw/in.charmmfsw               |  12 +-
 .../charmmfsw/log.26Jul24.charmmfsw.g++.1     | 221 ++++++++++++++++++
 .../charmmfsw/log.26Jul24.charmmfsw.g++.4     | 221 ++++++++++++++++++
 3 files changed, 448 insertions(+), 6 deletions(-)
 create mode 100644 examples/charmmfsw/log.26Jul24.charmmfsw.g++.1
 create mode 100644 examples/charmmfsw/log.26Jul24.charmmfsw.g++.4

diff --git a/examples/charmmfsw/in.charmmfsw b/examples/charmmfsw/in.charmmfsw
index fae489e8d7..fe7f486006 100644
--- a/examples/charmmfsw/in.charmmfsw
+++ b/examples/charmmfsw/in.charmmfsw
@@ -25,13 +25,13 @@ fix_modify      cmap energy yes
 read_data       data.charmmfsw.gz fix cmap crossterm CMAP
 
 neighbor        2 bin
-neigh_modify    delay 5 every 1
+neigh_modify    delay 2 every 1
 
-fix             1 all shake 1e-6 500 0 m 1.008 a 142
-fix             2 all npt temp 303.15 303.15 100.0 iso 0.9869233 0.9869233 1000 couple xyz mtk no pchain 0
+fix             1 all shake 1e-6 100 100 m 1.008 a 142
+fix             2 all nvt temp 303.15 303.15 100.0
 
-thermo          100
-thermo_style    custom step time spcpu cpuremain etotal evdwl ecoul elong edihed pe ke temp press vol
+thermo          10
+thermo_style    custom step etotal evdwl ecoul elong edihed pe ke temp press
 
-run             1000
+run             100
 
diff --git a/examples/charmmfsw/log.26Jul24.charmmfsw.g++.1 b/examples/charmmfsw/log.26Jul24.charmmfsw.g++.1
new file mode 100644
index 0000000000..f56052b140
--- /dev/null
+++ b/examples/charmmfsw/log.26Jul24.charmmfsw.g++.1
@@ -0,0 +1,221 @@
+LAMMPS (27 Jun 2024)
+OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (src/comm.cpp:98)
+  using 1 OpenMP thread(s) per MPI task
+# charmmfsw example generated by https://charmm-gui.org/
+# from PDB structure 1HVN (https://www.rcsb.org/structure/1HVN)
+#
+# Dependencies: packages MOLECULE / KSPACE / RIGID
+# To test with KOKKOS: lmp -k on g 1 -sf kk -pk kokkos neigh half -in in.charmmfsw
+
+units           real
+boundary        p p p
+
+newton          off
+pair_style      lj/charmmfsw/coul/long 10 12
+Switching to CHARMM coulomb energy conversion constant (src/KSPACE/pair_lj_charmmfsw_coul_long.cpp:63)
+pair_modify     mix arithmetic
+kspace_style    pppm 1e-6
+
+atom_style      full
+bond_style      harmonic
+angle_style     charmm
+dihedral_style  charmmfsw
+special_bonds   charmm
+improper_style  harmonic
+timestep        2
+
+fix             cmap all cmap charmmff.cmap
+Reading CMAP parameters from: charmmff.cmap
+  Read in CMAP data for 2 crossterm types
+fix_modify      cmap energy yes
+read_data       data.charmmfsw.gz fix cmap crossterm CMAP
+Reading data file ...
+  orthogonal box = (-24 -24 -24) to (24 24 24)
+  1 by 1 by 1 MPI processor grid
+  reading atoms ...
+  10245 atoms
+  reading velocities ...
+  10245 velocities
+  scanning bonds ...
+  4 = max bonds/atom
+  scanning angles ...
+  15 = max angles/atom
+  scanning dihedrals ...
+  48 = max dihedrals/atom
+  scanning impropers ...
+  4 = max impropers/atom
+  orthogonal box = (-24 -24 -24) to (24 24 24)
+  1 by 1 by 1 MPI processor grid
+  reading bonds ...
+  6973 bonds
+  reading angles ...
+  4057 angles
+  reading dihedrals ...
+  1363 dihedrals
+  reading impropers ...
+  70 impropers
+Finding 1-2 1-3 1-4 neighbors ...
+  special bond factors lj:    0        0        0       
+  special bond factors coul:  0        0        0       
+     4 = max # of 1-2 neighbors
+     9 = max # of 1-3 neighbors
+    17 = max # of 1-4 neighbors
+    21 = max # of special neighbors
+  special bonds CPU = 0.002 seconds
+  read_data CPU = 0.072 seconds
+
+neighbor        2 bin
+neigh_modify    delay 2 every 1
+
+fix             1 all shake 1e-6 100 100 m 1.008 a 142
+Finding SHAKE clusters ...
+      75 = # of size 2 clusters
+      47 = # of size 3 clusters
+       9 = # of size 4 clusters
+    3265 = # of frozen angles
+  find clusters CPU = 0.003 seconds
+fix             2 all nvt temp 303.15 303.15 100.0
+
+thermo          10
+thermo_style    custom step etotal evdwl ecoul elong edihed pe ke temp press
+
+run             100
+
+CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE
+
+Your simulation uses code contributions which should be cited:
+
+- Type Label Framework: https://doi.org/10.1021/acs.jpcb.3c08419
+
+@Article{Gissinger24,
+ author = {Jacob R. Gissinger, Ilia Nikiforov, Yaser Afshar, Brendon Waters, Moon-ki Choi, Daniel S. Karls, Alexander Stukowski, Wonpil Im, Hendrik Heinz, Axel Kohlmeyer, and Ellad B. Tadmor},
+ title = {Type Label Framework for Bonded Force Fields in LAMMPS},
+ journal = {J. Phys. Chem. B},
+ year =    2024,
+ volume =  128,
+ number =  13,
+ pages =   {3282–-3297}
+}
+
+CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE
+
+PPPM initialization ...
+  using 12-bit tables for long-range coulomb (src/kspace.cpp:342)
+  G vector (1/distance) = 0.27938162
+  grid = 54 54 54
+  stencil order = 5
+  estimated absolute RMS force accuracy = 0.00036407395
+  estimated relative force accuracy = 1.0963718e-06
+  using double precision FFTW3
+  3d grid and FFT values/proc = 226981 157464
+Generated 2016 of 2016 mixed pair_coeff terms from arithmetic mixing rule
+Neighbor list info ...
+  update: every = 1 steps, delay = 2 steps, check = yes
+  max neighbors/atom: 2000, page size: 100000
+  master list distance cutoff = 14
+  ghost atom cutoff = 14
+  binsize = 7, bins = 7 7 7
+  1 neighbor lists, perpetual/occasional/extra = 1 0 0
+  (1) pair lj/charmmfsw/coul/long, perpetual
+      attributes: half, newton off
+      pair build: half/bin/newtoff
+      stencil: full/bin/3d
+      bin: standard
+SHAKE stats (type/ave/delta/count) on step 0
+Bond:    16   1.09      1.38032e-07        6
+Bond:    18   1.09      1.00046e-07        3
+Bond:    34   1.111     1.11388e-06       10
+Bond:    39   1.111     4.83041e-08        5
+Bond:    43   1.111     1.97842e-07       10
+Bond:    44   1.111     1.71815e-06       10
+Bond:    59   1.111     8.42509e-08        2
+Bond:    62   1.111     2.84854e-08        2
+Bond:    63   1.111     2.14153e-07       46
+Bond:    64   1.111     1.59305e-07       18
+Bond:    65   1.08      5.67061e-07       16
+Bond:    66   1.08      1.43965e-06        4
+Bond:    67   1         1.81926e-07       10
+Bond:    68   1.01      0                  1
+Bond:    69   1.08      1.34571e-07        5
+Bond:    70   1.09      0                  1
+Bond:    71   1.083     0                  1
+Bond:    72   0.9572    2.71955e-07     6530
+Bond:    75   1         1.46045e-07       10
+Bond:    79   0.997     5.24499e-07       17
+Bond:    81   1         1.32984e-07        4
+Bond:    84   1.04      7.65389e-07        9
+Bond:    87   1         0                  1
+Bond:    95   0.96      5.75241e-07        2
+Bond:    97   1.325     4.3613e-08         3
+Angle:  142   104.52    2.67611e-05     3265
+Per MPI rank memory allocation (min/avg/max) = 143.6 | 143.6 | 143.6 Mbytes
+   Step         TotEng         E_vdwl         E_coul         E_long        E_dihed         PotEng         KinEng          Temp          Press     
+         0  -27877.652      3447.5013      144035.68     -182420.51      343.05623     -34213.5        6335.8474      307.44113     -989.27065    
+        10  -27879.086      3334.4154      144205.4      -182416.19      348.14696     -34133.566      6254.4808      303.49289     -1211.2863    
+        20  -27882.193      3293.7931      144272.04     -182415.87      333.20456     -34116.91       6234.7164      302.53384     -1041.5231    
+        30  -27886.779      3177.7183      144344.61     -182409.28      340.77044     -34166.241      6279.462       304.70508     -1538.0247    
+        40  -27892.698      3186.4294      144409.85     -182417.01      337.80177     -34097.62       6204.9214      301.08807     -1516.1201    
+        50  -27898.215      3198.5531      144426.3      -182405.24      336.58074     -34049.909      6151.6947      298.50529     -1349.4431    
+        60  -27900.589      3163.4592      144400.32     -182414.85      341.17705     -34110.926      6210.3369      301.35085     -1695.3697    
+        70  -27900.487      3223.7183      144242.71     -182409.21      341.09496     -34188.493      6288.0059      305.11967     -1493.2031    
+        80  -27901.07       3274.244       144265.07     -182417.68      344.0409      -34177.343      6276.2725      304.55032     -1273.0263    
+        90  -27905.672      3237.6056      144288.71     -182418.22      342.15013     -34187.814      6282.1417      304.83511     -1268.0436    
+SHAKE stats (type/ave/delta/count) on step 100
+Bond:    16   1.09      3.78281e-07        6
+Bond:    18   1.09      1.12288e-07        3
+Bond:    34   1.111     7.60709e-07       10
+Bond:    39   1.111     2.37855e-07        5
+Bond:    43   1.111     6.00872e-07       10
+Bond:    44   1.111     3.75324e-07       10
+Bond:    59   1.111     1.12311e-07        2
+Bond:    62   1.111     2.99471e-07        2
+Bond:    63   1.111     6.10589e-07       46
+Bond:    64   1.111     4.50733e-07       18
+Bond:    65   1.08      2.90668e-07       16
+Bond:    66   1.08      1.61592e-07        4
+Bond:    67   1         5.4508e-07        10
+Bond:    68   1.01      0                  1
+Bond:    69   1.08      4.1398e-07         5
+Bond:    70   1.09      0                  1
+Bond:    71   1.083     0                  1
+Bond:    72   0.9572    1.76706e-06     6530
+Bond:    75   1         3.96686e-07       10
+Bond:    79   0.997     7.72922e-07       17
+Bond:    81   1         1.30673e-07        4
+Bond:    84   1.04      1.44551e-07        9
+Bond:    87   1         0                  1
+Bond:    95   0.96      1.03526e-07        2
+Bond:    97   1.325     3.64689e-08        3
+Angle:  142   104.52    0.000130126     3265
+       100  -27913.241      3159.0677      144299.1      -182414.94      336.48839     -34254.412      6341.1706      307.69943     -1421.2905    
+Loop time of 11.5304 on 1 procs for 100 steps with 10245 atoms
+
+Performance: 1.499 ns/day, 16.014 hours/ns, 8.673 timesteps/s, 88.852 katom-step/s
+99.7% CPU use with 1 MPI tasks x 1 OpenMP threads
+
+MPI task timing breakdown:
+Section |  min time  |  avg time  |  max time  |%varavg| %total
+---------------------------------------------------------------
+Pair    | 8.6772     | 8.6772     | 8.6772     |   0.0 | 75.25
+Bond    | 0.012444   | 0.012444   | 0.012444   |   0.0 |  0.11
+Kspace  | 1.2286     | 1.2286     | 1.2286     |   0.0 | 10.66
+Neigh   | 1.5276     | 1.5276     | 1.5276     |   0.0 | 13.25
+Comm    | 0.010441   | 0.010441   | 0.010441   |   0.0 |  0.09
+Output  | 0.00055001 | 0.00055001 | 0.00055001 |   0.0 |  0.00
+Modify  | 0.07101    | 0.07101    | 0.07101    |   0.0 |  0.62
+Other   |            | 0.002628   |            |       |  0.02
+
+Nlocal:          10245 ave       10245 max       10245 min
+Histogram: 1 0 0 0 0 0 0 0 0 0
+Nghost:          30479 ave       30479 max       30479 min
+Histogram: 1 0 0 0 0 0 0 0 0 0
+Neighs:    7.05928e+06 ave 7.05928e+06 max 7.05928e+06 min
+Histogram: 1 0 0 0 0 0 0 0 0 0
+
+Total # of neighbors = 7059275
+Ave neighs/atom = 689.04588
+Ave special neighs/atom = 2.3664226
+Neighbor list builds = 10
+Dangerous builds = 0
+
+Total wall time: 0:00:11
diff --git a/examples/charmmfsw/log.26Jul24.charmmfsw.g++.4 b/examples/charmmfsw/log.26Jul24.charmmfsw.g++.4
new file mode 100644
index 0000000000..b2dc69b0a5
--- /dev/null
+++ b/examples/charmmfsw/log.26Jul24.charmmfsw.g++.4
@@ -0,0 +1,221 @@
+LAMMPS (27 Jun 2024)
+OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (src/comm.cpp:98)
+  using 1 OpenMP thread(s) per MPI task
+# charmmfsw example generated by https://charmm-gui.org/
+# from PDB structure 1HVN (https://www.rcsb.org/structure/1HVN)
+#
+# Dependencies: packages MOLECULE / KSPACE / RIGID
+# To test with KOKKOS: lmp -k on g 1 -sf kk -pk kokkos neigh half -in in.charmmfsw
+
+units           real
+boundary        p p p
+
+newton          off
+pair_style      lj/charmmfsw/coul/long 10 12
+Switching to CHARMM coulomb energy conversion constant (src/KSPACE/pair_lj_charmmfsw_coul_long.cpp:63)
+pair_modify     mix arithmetic
+kspace_style    pppm 1e-6
+
+atom_style      full
+bond_style      harmonic
+angle_style     charmm
+dihedral_style  charmmfsw
+special_bonds   charmm
+improper_style  harmonic
+timestep        2
+
+fix             cmap all cmap charmmff.cmap
+Reading CMAP parameters from: charmmff.cmap
+  Read in CMAP data for 2 crossterm types
+fix_modify      cmap energy yes
+read_data       data.charmmfsw.gz fix cmap crossterm CMAP
+Reading data file ...
+  orthogonal box = (-24 -24 -24) to (24 24 24)
+  1 by 2 by 2 MPI processor grid
+  reading atoms ...
+  10245 atoms
+  reading velocities ...
+  10245 velocities
+  scanning bonds ...
+  4 = max bonds/atom
+  scanning angles ...
+  15 = max angles/atom
+  scanning dihedrals ...
+  48 = max dihedrals/atom
+  scanning impropers ...
+  4 = max impropers/atom
+  orthogonal box = (-24 -24 -24) to (24 24 24)
+  1 by 2 by 2 MPI processor grid
+  reading bonds ...
+  6973 bonds
+  reading angles ...
+  4057 angles
+  reading dihedrals ...
+  1363 dihedrals
+  reading impropers ...
+  70 impropers
+Finding 1-2 1-3 1-4 neighbors ...
+  special bond factors lj:    0        0        0       
+  special bond factors coul:  0        0        0       
+     4 = max # of 1-2 neighbors
+     9 = max # of 1-3 neighbors
+    17 = max # of 1-4 neighbors
+    21 = max # of special neighbors
+  special bonds CPU = 0.001 seconds
+  read_data CPU = 0.068 seconds
+
+neighbor        2 bin
+neigh_modify    delay 2 every 1
+
+fix             1 all shake 1e-6 100 100 m 1.008 a 142
+Finding SHAKE clusters ...
+      75 = # of size 2 clusters
+      47 = # of size 3 clusters
+       9 = # of size 4 clusters
+    3265 = # of frozen angles
+  find clusters CPU = 0.001 seconds
+fix             2 all nvt temp 303.15 303.15 100.0
+
+thermo          10
+thermo_style    custom step etotal evdwl ecoul elong edihed pe ke temp press
+
+run             100
+
+CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE
+
+Your simulation uses code contributions which should be cited:
+
+- Type Label Framework: https://doi.org/10.1021/acs.jpcb.3c08419
+
+@Article{Gissinger24,
+ author = {Jacob R. Gissinger, Ilia Nikiforov, Yaser Afshar, Brendon Waters, Moon-ki Choi, Daniel S. Karls, Alexander Stukowski, Wonpil Im, Hendrik Heinz, Axel Kohlmeyer, and Ellad B. Tadmor},
+ title = {Type Label Framework for Bonded Force Fields in LAMMPS},
+ journal = {J. Phys. Chem. B},
+ year =    2024,
+ volume =  128,
+ number =  13,
+ pages =   {3282–-3297}
+}
+
+CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE
+
+PPPM initialization ...
+  using 12-bit tables for long-range coulomb (src/kspace.cpp:342)
+  G vector (1/distance) = 0.27938162
+  grid = 54 54 54
+  stencil order = 5
+  estimated absolute RMS force accuracy = 0.00036407395
+  estimated relative force accuracy = 1.0963718e-06
+  using double precision FFTW3
+  3d grid and FFT values/proc = 70516 40824
+Generated 2016 of 2016 mixed pair_coeff terms from arithmetic mixing rule
+Neighbor list info ...
+  update: every = 1 steps, delay = 2 steps, check = yes
+  max neighbors/atom: 2000, page size: 100000
+  master list distance cutoff = 14
+  ghost atom cutoff = 14
+  binsize = 7, bins = 7 7 7
+  1 neighbor lists, perpetual/occasional/extra = 1 0 0
+  (1) pair lj/charmmfsw/coul/long, perpetual
+      attributes: half, newton off
+      pair build: half/bin/newtoff
+      stencil: full/bin/3d
+      bin: standard
+SHAKE stats (type/ave/delta/count) on step 0
+Bond:    16   1.09      1.38032e-07        6
+Bond:    18   1.09      1.00046e-07        3
+Bond:    34   1.111     1.11388e-06       10
+Bond:    39   1.111     4.83041e-08        5
+Bond:    43   1.111     1.97842e-07       10
+Bond:    44   1.111     1.71815e-06       10
+Bond:    59   1.111     8.42509e-08        2
+Bond:    62   1.111     2.84854e-08        2
+Bond:    63   1.111     2.14153e-07       46
+Bond:    64   1.111     1.59305e-07       18
+Bond:    65   1.08      5.67061e-07       16
+Bond:    66   1.08      1.43965e-06        4
+Bond:    67   1         1.81926e-07       10
+Bond:    68   1.01      0                  1
+Bond:    69   1.08      1.34571e-07        5
+Bond:    70   1.09      0                  1
+Bond:    71   1.083     0                  1
+Bond:    72   0.9572    2.71955e-07     6530
+Bond:    75   1         1.46045e-07       10
+Bond:    79   0.997     5.24499e-07       17
+Bond:    81   1         1.32984e-07        4
+Bond:    84   1.04      7.65389e-07        9
+Bond:    87   1         0                  1
+Bond:    95   0.96      5.75241e-07        2
+Bond:    97   1.325     4.3613e-08         3
+Angle:  142   104.52    2.67611e-05     3265
+Per MPI rank memory allocation (min/avg/max) = 76.88 | 77.06 | 77.25 Mbytes
+   Step         TotEng         E_vdwl         E_coul         E_long        E_dihed         PotEng         KinEng          Temp          Press     
+         0  -27877.652      3447.5013      144035.68     -182420.51      343.05623     -34213.5        6335.8474      307.44113     -989.27065    
+        10  -27879.086      3334.4154      144205.4      -182416.19      348.14696     -34133.566      6254.4808      303.49289     -1211.2863    
+        20  -27882.193      3293.7931      144272.04     -182415.87      333.20456     -34116.91       6234.7164      302.53384     -1041.5231    
+        30  -27886.779      3177.7183      144344.61     -182409.28      340.77044     -34166.241      6279.462       304.70508     -1538.0247    
+        40  -27892.698      3186.4294      144409.85     -182417.01      337.80177     -34097.62       6204.9214      301.08807     -1516.1201    
+        50  -27898.215      3198.5531      144426.3      -182405.24      336.58074     -34049.909      6151.6947      298.50529     -1349.4431    
+        60  -27900.589      3163.4592      144400.32     -182414.85      341.17705     -34110.926      6210.3369      301.35085     -1695.3697    
+        70  -27900.487      3223.7183      144242.71     -182409.21      341.09496     -34188.493      6288.0059      305.11967     -1493.2032    
+        80  -27901.07       3274.244       144265.07     -182417.68      344.0409      -34177.343      6276.2725      304.55032     -1273.0263    
+        90  -27905.672      3237.6056      144288.71     -182418.22      342.15013     -34187.814      6282.1417      304.83511     -1268.0436    
+SHAKE stats (type/ave/delta/count) on step 100
+Bond:    16   1.09      3.78281e-07        6
+Bond:    18   1.09      1.12288e-07        3
+Bond:    34   1.111     7.60709e-07       10
+Bond:    39   1.111     2.37855e-07        5
+Bond:    43   1.111     6.00872e-07       10
+Bond:    44   1.111     3.75324e-07       10
+Bond:    59   1.111     1.12311e-07        2
+Bond:    62   1.111     2.99471e-07        2
+Bond:    63   1.111     6.10589e-07       46
+Bond:    64   1.111     4.50733e-07       18
+Bond:    65   1.08      2.90668e-07       16
+Bond:    66   1.08      1.61592e-07        4
+Bond:    67   1         5.4508e-07        10
+Bond:    68   1.01      0                  1
+Bond:    69   1.08      4.1398e-07         5
+Bond:    70   1.09      0                  1
+Bond:    71   1.083     0                  1
+Bond:    72   0.9572    1.76706e-06     6530
+Bond:    75   1         3.96686e-07       10
+Bond:    79   0.997     7.72922e-07       17
+Bond:    81   1         1.30673e-07        4
+Bond:    84   1.04      1.44551e-07        9
+Bond:    87   1         0                  1
+Bond:    95   0.96      1.03526e-07        2
+Bond:    97   1.325     3.64689e-08        3
+Angle:  142   104.52    0.000130126     3265
+       100  -27913.241      3159.0676      144299.1      -182414.94      336.48839     -34254.412      6341.1706      307.69943     -1421.2905    
+Loop time of 3.49837 on 4 procs for 100 steps with 10245 atoms
+
+Performance: 4.939 ns/day, 4.859 hours/ns, 28.585 timesteps/s, 292.851 katom-step/s
+99.4% CPU use with 4 MPI tasks x 1 OpenMP threads
+
+MPI task timing breakdown:
+Section |  min time  |  avg time  |  max time  |%varavg| %total
+---------------------------------------------------------------
+Pair    | 2.4572     | 2.5133     | 2.5634     |   2.6 | 71.84
+Bond    | 0.0040264  | 0.0050718  | 0.0069286  |   1.6 |  0.14
+Kspace  | 0.45979    | 0.50903    | 0.56364    |   5.6 | 14.55
+Neigh   | 0.42029    | 0.42034    | 0.42036    |   0.0 | 12.02
+Comm    | 0.013207   | 0.013292   | 0.013404   |   0.1 |  0.38
+Output  | 0.00026525 | 0.00029549 | 0.00038249 |   0.0 |  0.01
+Modify  | 0.035024   | 0.035546   | 0.03621    |   0.3 |  1.02
+Other   |            | 0.001504   |            |       |  0.04
+
+Nlocal:        2561.25 ave        2599 max        2520 min
+Histogram: 1 1 0 0 0 0 0 0 0 2
+Nghost:        16491.5 ave       16541 max       16442 min
+Histogram: 2 0 0 0 0 0 0 0 0 2
+Neighs:    1.99855e+06 ave 2.04035e+06 max 1.95468e+06 min
+Histogram: 1 1 0 0 0 0 0 0 0 2
+
+Total # of neighbors = 7994217
+Ave neighs/atom = 780.30425
+Ave special neighs/atom = 2.3664226
+Neighbor list builds = 10
+Dangerous builds = 0
+
+Total wall time: 0:00:03

From a972a282a792e4ad6cfd23e746cf7289b4c59b80 Mon Sep 17 00:00:00 2001
From: jtclemm <jtclemm@sandia.gov>
Date: Fri, 26 Jul 2024 17:43:04 -0600
Subject: [PATCH 100/169] Adding remap v restriction to doc files

---
 doc/src/fix_meso_move.rst           | 5 +++++
 doc/src/fix_mvv_dpd.rst             | 5 +++++
 doc/src/fix_rigid_meso.rst          | 5 +++++
 doc/src/fix_smd_integrate_tlsph.rst | 5 +++++
 doc/src/fix_smd_integrate_ulsph.rst | 5 +++++
 src/DPD-SMOOTH/fix_rigid_meso.cpp   | 2 +-
 6 files changed, 26 insertions(+), 1 deletion(-)

diff --git a/doc/src/fix_meso_move.rst b/doc/src/fix_meso_move.rst
index 55d54b2107..281a405ab0 100644
--- a/doc/src/fix_meso_move.rst
+++ b/doc/src/fix_meso_move.rst
@@ -247,6 +247,11 @@ defined by the :doc:`atom_style sph <atom_style>` command.
 
 All particles in the group must be mesoscopic SPH/SDPD particles.
 
+versionchanged:: TBD
+
+This fix is incompatible with deformation controls that remap velocity,
+for instance the *remap v* option of :doc:`fix deform <fix_deform>`.
+
 Related commands
 """"""""""""""""
 
diff --git a/doc/src/fix_mvv_dpd.rst b/doc/src/fix_mvv_dpd.rst
index ff5b169f97..740785d562 100644
--- a/doc/src/fix_mvv_dpd.rst
+++ b/doc/src/fix_mvv_dpd.rst
@@ -97,6 +97,11 @@ These fixes are part of the DPD-MESO package. They are only enabled if
 LAMMPS was built with that package. See the :doc:`Build package
 <Build_package>` page for more info.
 
+versionchanged:: TBD
+
+This fix is incompatible with deformation controls that remap velocity,
+for instance the *remap v* option of :doc:`fix deform <fix_deform>`.
+
 Related commands
 """"""""""""""""
 
diff --git a/doc/src/fix_rigid_meso.rst b/doc/src/fix_rigid_meso.rst
index c8c994fd26..933369788e 100644
--- a/doc/src/fix_rigid_meso.rst
+++ b/doc/src/fix_rigid_meso.rst
@@ -353,6 +353,11 @@ defined by the :doc:`atom_style sph <atom_style>` command.
 
 All particles in the group must be mesoscopic SPH/SDPD particles.
 
+versionchanged:: TBD
+
+This fix is incompatible with deformation controls that remap velocity,
+for instance the *remap v* option of :doc:`fix deform <fix_deform>`.
+
 Related commands
 """"""""""""""""
 
diff --git a/doc/src/fix_smd_integrate_tlsph.rst b/doc/src/fix_smd_integrate_tlsph.rst
index 515b30d4ff..e714c91a17 100644
--- a/doc/src/fix_smd_integrate_tlsph.rst
+++ b/doc/src/fix_smd_integrate_tlsph.rst
@@ -53,6 +53,11 @@ Restrictions
 This fix is part of the MACHDYN package.  It is only enabled if
 LAMMPS was built with that package.  See the :doc:`Build package <Build_package>` page for more info.
 
+versionchanged:: TBD
+
+This fix is incompatible with deformation controls that remap velocity,
+for instance the *remap v* option of :doc:`fix deform <fix_deform>`.
+
 Related commands
 """"""""""""""""
 
diff --git a/doc/src/fix_smd_integrate_ulsph.rst b/doc/src/fix_smd_integrate_ulsph.rst
index 17dfdb7b17..60c185db5f 100644
--- a/doc/src/fix_smd_integrate_ulsph.rst
+++ b/doc/src/fix_smd_integrate_ulsph.rst
@@ -61,6 +61,11 @@ Restrictions
 This fix is part of the MACHDYN package.  It is only enabled if
 LAMMPS was built with that package.  See the :doc:`Build package <Build_package>` page for more info.
 
+versionchanged:: TBD
+
+This fix is incompatible with deformation controls that remap velocity,
+for instance the *remap v* option of :doc:`fix deform <fix_deform>`.
+
 Related commands
 """"""""""""""""
 
diff --git a/src/DPD-SMOOTH/fix_rigid_meso.cpp b/src/DPD-SMOOTH/fix_rigid_meso.cpp
index 3e8b07e6dc..38b9d0a09c 100644
--- a/src/DPD-SMOOTH/fix_rigid_meso.cpp
+++ b/src/DPD-SMOOTH/fix_rigid_meso.cpp
@@ -30,10 +30,10 @@
 
 #include "fix_rigid_meso.h"
 
-#include "math_extra.h"
 #include "atom.h"
 #include "domain.h"
 #include "error.h"
+#include "math_extra.h"
 #include "memory.h"
 
 using namespace LAMMPS_NS;

From 08fdad12e8d4ff9b66f0fcda900ff331b9dbc6a7 Mon Sep 17 00:00:00 2001
From: Axel Kohlmeyer <akohlmey@gmail.com>
Date: Fri, 26 Jul 2024 19:47:10 -0400
Subject: [PATCH 101/169] fix typo and rewrap

---
 doc/src/fix_shake.rst | 10 +++++-----
 1 file changed, 5 insertions(+), 5 deletions(-)

diff --git a/doc/src/fix_shake.rst b/doc/src/fix_shake.rst
index a81b797a29..4129dcd9af 100644
--- a/doc/src/fix_shake.rst
+++ b/doc/src/fix_shake.rst
@@ -141,11 +141,11 @@ constrained if its type is in the list.
 
 The types may be given as type labels *only* if there is no atom, bond,
 or angle type label named *b*, *a*, *t*, or *m* defined in the
-simulation.  In that is the case, type labels cannot be used as
-constraint type index with these two fixes because the type labels would
-be incorrectly treated as a new type of constraint instead.  Thus,
-LAMMPS will print a warning and type label handling is disabled and
-numeric types must be used.
+simulation.  If that is the case, type labels cannot be used as
+constraint type index with these two fixes, because the type labels
+would be incorrectly treated as a new type of constraint instead.
+Thus, LAMMPS will print a warning and type label handling is disabled
+and numeric types must be used.
 
 For all constraints, a particular bond is only constrained if *both*
 atoms in the bond are in the group specified with the SHAKE fix.

From 8b0aaa814e1f71586100002d2de389d64a28fd2f Mon Sep 17 00:00:00 2001
From: Axel Kohlmeyer <akohlmey@gmail.com>
Date: Sat, 27 Jul 2024 00:19:21 -0400
Subject: [PATCH 102/169] small tweak to refer to LAMMPS-GUI more consistently

---
 doc/src/Howto_lammps_gui.rst | 29 ++++++++++++++---------------
 1 file changed, 14 insertions(+), 15 deletions(-)

diff --git a/doc/src/Howto_lammps_gui.rst b/doc/src/Howto_lammps_gui.rst
index b64e343de7..6dcf0da485 100644
--- a/doc/src/Howto_lammps_gui.rst
+++ b/doc/src/Howto_lammps_gui.rst
@@ -1,5 +1,5 @@
-Using the LAMMPS-GUI
-====================
+Using LAMMPS-GUI
+================
 
 This document describes **LAMMPS-GUI version 1.6**.
 
@@ -21,7 +21,7 @@ to the online LAMMPS documentation for known LAMMPS commands and styles.
    later), and Windows (version 10 or later) :ref:`are available
    <lammps_gui_install>` for download.  None-MPI LAMMPS executables of
    the same LAMMPS version are included in these packages as well.  The
-   source code for the LAMMPS-GUI is included in the LAMMPS source code
+   source code for LAMMPS-GUI is included in the LAMMPS source code
    distribution and can be found in the ``tools/lammps-gui`` folder.  It
    can be compiled alongside LAMMPS when :doc:`compiling with CMake
    <Build_cmake>`.
@@ -35,18 +35,17 @@ but just rolled into a single executable:
 - use or extract data from the created files and visualize it with
   either a molecular visualization program or a plotting program
 
-
 That procedure is quite effective for people proficient in using the
 command line, as that allows them to use tools for the individual steps
 that they are most comfortable with.  It is often *required* to adopt
 this workflow when running LAMMPS simulations on high-performance
 computing facilities.
 
-The main benefit of using the LAMMPS-GUI application instead is that
-many basic tasks can be done directly from the GUI without switching to
-a text console window or using external programs, let alone writing
-scripts to extract data from the generated output.  It also integrates
-well with graphical desktop environments.
+The main benefit of using LAMMPS-GUI is that many basic tasks can be
+done directly from the GUI without switching to a text console window
+or using external programs, let alone writing scripts to extract data
+from the generated output.  It also integrates well with graphical
+desktop environments.
 
 LAMMPS-GUI thus makes it easier for beginners to get started running
 simple LAMMPS simulations.  It is very suitable for tutorials on LAMMPS
@@ -58,7 +57,7 @@ visualization and analysis tools, and run LAMMPS from the command line
 or a batch script.
 
 The following text provides a detailed tour of the features and
-functionality of the LAMMPS-GUI.  Suggestions for new features and
+functionality of LAMMPS-GUI.  Suggestions for new features and
 reports of bugs are always welcome.  You can use the :doc:`the same
 channels as for LAMMPS itself <Errors_bugs>` for that purpose.
 
@@ -437,7 +436,7 @@ Context Specific Help
 
 |gui-popup1|  |gui-popup2|
 
-A unique feature of the LAMMPS-GUI is the option to look up the
+A unique feature of LAMMPS-GUI is the option to look up the LAMMPS
 documentation for the command in the current line.  This can be done by
 either clicking the right mouse button or by using the `Ctrl-?` keyboard
 shortcut.  When using the mouse, there are additional entries in the
@@ -541,12 +540,12 @@ in an ``Image Viewer`` window.
 
 The ``View in OVITO`` entry will launch `OVITO <https://ovito.org>`_
 with a :doc:`data file <write_data>` containing the current state of
-the system.  This option is only available if the LAMMPS-GUI can find
+the system.  This option is only available if LAMMPS-GUI can find
 the OVITO executable in the system path.
 
 The ``View in VMD`` entry will launch VMD with a :doc:`data file
 <write_data>` containing the current state of the system.  This option
-is only available if the LAMMPS-GUI can find the VMD executable in the
+is only available if LAMMPS-GUI can find the VMD executable in the
 system path.
 
 View
@@ -579,8 +578,8 @@ Preferences
 -----------
 
 The ``Preferences`` dialog allows customization of the behavior and
-look of the LAMMPS-GUI application.  The settings are grouped and each
-group is displayed within a tab.
+look of LAMMPS-GUI.  The settings are grouped and each group is
+displayed within a tab.
 
 .. |guiprefs1| image:: JPG/lammps-gui-prefs-general.png
    :width: 24%

From 6eb6d972e9301b31ce9555e20327f4638fd392f6 Mon Sep 17 00:00:00 2001
From: Axel Kohlmeyer <akohlmey@gmail.com>
Date: Sat, 27 Jul 2024 04:38:20 -0400
Subject: [PATCH 103/169] more doc tweaks

---
 doc/src/Howto_lammps_gui.rst | 76 ++++++++++++++++++++++--------------
 1 file changed, 47 insertions(+), 29 deletions(-)

diff --git a/doc/src/Howto_lammps_gui.rst b/doc/src/Howto_lammps_gui.rst
index 6dcf0da485..5f48754ed5 100644
--- a/doc/src/Howto_lammps_gui.rst
+++ b/doc/src/Howto_lammps_gui.rst
@@ -16,21 +16,23 @@ to the online LAMMPS documentation for known LAMMPS commands and styles.
 
 .. note::
 
-   Pre-compiled, ready-to-use LAMMPS-GUI executables for Linux (Ubuntu
-   20.04LTS or later and compatible), macOS (version 11 aka Big Sur or
-   later), and Windows (version 10 or later) :ref:`are available
-   <lammps_gui_install>` for download.  None-MPI LAMMPS executables of
-   the same LAMMPS version are included in these packages as well.  The
-   source code for LAMMPS-GUI is included in the LAMMPS source code
+   Pre-compiled, ready-to-use LAMMPS-GUI executables for Linux x86\_64
+   (Ubuntu 20.04LTS or later and compatible), macOS (version 11 aka Big
+   Sur or later), and Windows (version 10 or later) :ref:`are available
+   <lammps_gui_install>` for download.  None-MPI LAMMPS executables for
+   running LAMMPS from the command line and :doc:`some LAMMPS tools <Tools>`
+   are also included.
+
+   The source code for LAMMPS-GUI is included in the LAMMPS source code
    distribution and can be found in the ``tools/lammps-gui`` folder.  It
    can be compiled alongside LAMMPS when :doc:`compiling with CMake
    <Build_cmake>`.
 
 LAMMPS-GUI tries to provide an experience similar to what people
-traditionally would do to run LAMMPS using a command line window
-but just rolled into a single executable:
+traditionally would have running LAMMPS using a command line window
+and the console LAMMPS executable but just rolled into a single executable:
 
-- editing LAMMPS input files with a text editor
+- writing & editing LAMMPS input files with a text editor
 - run LAMMPS on those input file with selected command line flags
 - use or extract data from the created files and visualize it with
   either a molecular visualization program or a plotting program
@@ -42,19 +44,25 @@ this workflow when running LAMMPS simulations on high-performance
 computing facilities.
 
 The main benefit of using LAMMPS-GUI is that many basic tasks can be
-done directly from the GUI without switching to a text console window
-or using external programs, let alone writing scripts to extract data
-from the generated output.  It also integrates well with graphical
-desktop environments.
+done directly from the GUI without switching to a text console window or
+using external programs, let alone writing scripts to extract data from
+the generated output.  It also integrates well with graphical desktop
+environments where the `.lmp` filename extension can be registered with
+LAMMPS-GUI as the executable to launch when double clicking on such
+files.  Also, LAMMPS-GUI has support for drag-n-drop, i.e.  an input
+file can be selected and then moved and dropped on the LAMMPS-GUI
+executable, and LAMMPS-GUI will launch and read the file into its
+buffer.
 
 LAMMPS-GUI thus makes it easier for beginners to get started running
 simple LAMMPS simulations.  It is very suitable for tutorials on LAMMPS
 since you only need to learn how to use a single program for most tasks
-and thus time can be saved and people can focus on learning LAMMPS.  It
-is also designed to keep the barrier low when you decide to switch to a
-full featured, standalone programming editor and more sophisticated
-visualization and analysis tools, and run LAMMPS from the command line
-or a batch script.
+and thus time can be saved and people can focus on learning LAMMPS.
+The tutorials at https://lammpstutorials.github.io/ were specifically
+updated for use with LAMMPS-GUI.
+
+Another design goal is to keep the barrier low when replacing part of
+the functionality of LAMMPS-GUI with external tools.
 
 The following text provides a detailed tour of the features and
 functionality of LAMMPS-GUI.  Suggestions for new features and
@@ -87,17 +95,27 @@ window is stored when exiting and restored when starting again.
 Opening Files
 ^^^^^^^^^^^^^
 
-The LAMMPS-GUI application tries to open the first command line argument
-as a LAMMPS input script, further arguments are ignored.  When no
-argument is given, LAMMPS-GUI starts with an empty buffer.  Files can
-also be opened via the ``File`` menu or by drag-and-drop of a file from
-a graphical file manager into the editor window.  Only one file can be
-edited at a time, so opening a new file with a filled buffer closes that
-buffer.  If the buffer has unsaved modifications, you are asked to
-either cancel the operation, discard the changes, or save them.  A
-buffer with modifications can be saved any time from the "File" menu, by
-the keyboard shortcut `Ctrl-S` (`Command-S` on macOS), or by clicking on
-the "Save" button at the very left in the status bar.
+The LAMMPS-GUI application can be launched without command line arguments
+and then starts with an empty buffer in the *Editor* window.  If arguments
+are given LAMMPS will use first command line argument as the file name for
+the *Editor* buffer and reads its contents into the buffer, if the file
+exists.  All further arguments are ignored.  Files can also be opened via
+the ``File`` menu, the `Ctrl-O` (`Command-O` on macOS) keyboard shortcut
+or by drag-and-drop of a file from a graphical file manager into the editor
+window.  If a file extension (e.g. ``.lmp``) has been registered with the
+graphical environment to launch LAMMPS-GUI, an existing input file can
+be launched with LAMMPS-GUI through double clicking.  For the pre-compiled
+macOS and Windows packages, this is enabled, for Linux the bundled
+``lammps-gui.desktop`` file and the ``lammps-input.xml`` file need to be
+registered with the graphical desktop.
+
+Only one file can be edited at a time, so opening a new file with a
+filled buffer closes that buffer.  If the buffer has unsaved
+modifications, you are asked to either cancel the operation, discard the
+changes, or save them.  A buffer with modifications can be saved any
+time from the "File" menu, by the keyboard shortcut `Ctrl-S`
+(`Command-S` on macOS), or by clicking on the "Save" button at the very
+left in the status bar.
 
 Running LAMMPS
 ^^^^^^^^^^^^^^

From a3775f785ac25bd4b40f018cd2555bb10e43ef4a Mon Sep 17 00:00:00 2001
From: Axel Kohlmeyer <akohlmey@gmail.com>
Date: Sat, 27 Jul 2024 08:55:02 -0400
Subject: [PATCH 104/169] add some installation info

---
 doc/src/Howto_lammps_gui.rst | 45 ++++++++++++++++++++++++++++++++----
 doc/src/Tools.rst            | 19 +++++++--------
 2 files changed, 51 insertions(+), 13 deletions(-)

diff --git a/doc/src/Howto_lammps_gui.rst b/doc/src/Howto_lammps_gui.rst
index 5f48754ed5..b2d2ba754e 100644
--- a/doc/src/Howto_lammps_gui.rst
+++ b/doc/src/Howto_lammps_gui.rst
@@ -71,6 +71,46 @@ channels as for LAMMPS itself <Errors_bugs>` for that purpose.
 
 -----
 
+Installing Pre-compiled LAMMPS-GUI Packages
+-------------------------------------------
+
+LAMMPS-GUI is available as pre-compiled binary packages for Linux
+x86\_64, macOS 11 and later, and Windows 10 and later.  Alternately, it
+can be compiled from source.
+
+Windows 10 and later
+^^^^^^^^^^^^^^^^^^^^
+
+After downloading the ``LAMMPS-Win10-64bit-GUI-<version>.exe`` installer
+package, you need to execute it, and start the installation process.
+Since those packages are currently unsigned, you have to enable "Developer Mode"
+in the Windows System Settings to run the installer.
+
+MacOS 11 and later
+^^^^^^^^^^^^^^^^^^
+
+After downloading the ``LAMMPS-macOS-multiarch-GUI-<version>.dmg``
+installer package, you need to double-click it and then, in the window
+that opens, drag the app bundle as indicated into the "Applications"
+folder.  The follow the instructions in the "README.txt" file to
+get access to the other included executables.
+
+Linux on x86\_64
+^^^^^^^^^^^^^^^^
+
+After downloading and unpacking the
+``LAMMPS-Linux-x86_64-GUI-<version>.tar.gz`` package.  You can switch
+into the "LAMMPS_GUI" folder and execute "./lammps-gui" directly.
+
+Compiling from Source
+^^^^^^^^^^^^^^^^^^^^^
+
+There also are instructions for :ref:`compiling LAMMPS-GUI from source
+code <lammps_gui_compilation>` avilable elsewhere in the manual.
+Compilation from source *requires* using CMake.
+
+-----
+
 Starting LAMMPS-GUI
 -------------------
 
@@ -104,10 +144,7 @@ the ``File`` menu, the `Ctrl-O` (`Command-O` on macOS) keyboard shortcut
 or by drag-and-drop of a file from a graphical file manager into the editor
 window.  If a file extension (e.g. ``.lmp``) has been registered with the
 graphical environment to launch LAMMPS-GUI, an existing input file can
-be launched with LAMMPS-GUI through double clicking.  For the pre-compiled
-macOS and Windows packages, this is enabled, for Linux the bundled
-``lammps-gui.desktop`` file and the ``lammps-input.xml`` file need to be
-registered with the graphical desktop.
+be launched with LAMMPS-GUI through double clicking.
 
 Only one file can be edited at a time, so opening a new file with a
 filled buffer closes that buffer.  If the buffer has unsaved
diff --git a/doc/src/Tools.rst b/doc/src/Tools.rst
index 4505142459..060fd9f89d 100644
--- a/doc/src/Tools.rst
+++ b/doc/src/Tools.rst
@@ -484,23 +484,22 @@ are in the :doc:`Howto_lammps_gui` tutorial Howto page.
 
 Here are a few highlights of LAMMPS-GUI
 
-- Text editor with syntax highlighting customized for LAMMPS
-- Text editor features command completion for known commands and styles
-- Text editor will switch working directory to folder of file in buffer
-- Text editor will remember up to 5 recent files
+- Text editor with line numbers and syntax highlighting customized for LAMMPS
+- Text editor features command completion and auto-indentation for known commands and styles
+- Text editor will switch its working directory to folder of file in buffer
+- Many adjustable settings and preferences that are persistent including the 5 most recent files
 - Context specific LAMMPS command help via online documentation
 - LAMMPS is running in a concurrent thread, so the GUI remains responsive
-- Support for most accelerator packages
 - Progress bar indicates how far a run command is completed
-- LAMMPS can be started and stopped with a hotkey
-- Screen output is captured in a Log Window
-- Thermodynamic output is captured and displayed as line graph in a Chart Window
+- LAMMPS can be started and stopped with a mouse click or a hotkey
+- Screen output is captured in an *Output* Window
+- Thermodynamic output is captured and displayed as line graph in a *Chart* Window
 - Indicator for currently executed command
 - Indicator for line that caused an error
 - Visualization of current state in Image Viewer (via calling :doc:`write_dump image <dump_image>`)
 - Capture of images created via :doc:`dump image <dump_image>` in Slide show window
-- Many adjustable settings and preferences that are persistent
 - Dialog to set variables, similar to the LAMMPS command line flag '-v' / '-var'
+- Support for GPU, INTEL, KOKKOS/OpenMP, OPENMAP, and OPT and accelerator packages
 
 Parallelization
 ^^^^^^^^^^^^^^^
@@ -542,6 +541,8 @@ variable so the executables will be found automatically.  The LAMMPS-GUI
 executable is called ``lammps-gui`` and either takes no arguments or
 attempts to load the first argument as LAMMPS input file.
 
+.. _lammps_gui_compilation:
+
 Compilation
 ^^^^^^^^^^^
 

From a5d0efcd5b1d9eafd3f699e292fd67f034c68c18 Mon Sep 17 00:00:00 2001
From: Axel Kohlmeyer <akohlmey@gmail.com>
Date: Sat, 27 Jul 2024 20:42:42 -0400
Subject: [PATCH 105/169] make test environment consistent across all force
 tests

---
 unittest/force-styles/CMakeLists.txt | 12 ++++--------
 1 file changed, 4 insertions(+), 8 deletions(-)

diff --git a/unittest/force-styles/CMakeLists.txt b/unittest/force-styles/CMakeLists.txt
index 7d29395e39..f47bb75305 100644
--- a/unittest/force-styles/CMakeLists.txt
+++ b/unittest/force-styles/CMakeLists.txt
@@ -204,11 +204,7 @@ foreach(TEST ${FIX_TIMESTEP_TESTS})
     continue()
   endif()
   add_test(NAME ${TNAME} COMMAND test_fix_timestep ${TEST})
-if(WIN32)
-  set_tests_properties(${TNAME} PROPERTIES ENVIRONMENT "LAMMPS_POTENTIALS=${LAMMPS_POTENTIALS_DIR};PYTHONPATH=${TEST_INPUT_FOLDER}\\\;${LAMMPS_PYTHON_DIR}")
-else()
-  set_tests_properties(${TNAME} PROPERTIES ENVIRONMENT "LAMMPS_POTENTIALS=${LAMMPS_POTENTIALS_DIR};PYTHONPATH=${TEST_INPUT_FOLDER}:${LAMMPS_PYTHON_DIR}:$ENV{PYTHONPATH};PYTHONDONTWRITEBYTECODE=1")
-endif()
+  set_tests_properties(${TNAME} PROPERTIES ENVIRONMENT "${FORCE_TEST_ENVIRONMENT}")
   set_tests_properties(${TNAME} PROPERTIES LABELS "${TEST_TAGS}")
 endforeach()
 
@@ -225,7 +221,7 @@ foreach(TEST ${DIHEDRAL_TESTS})
     continue()
   endif()
   add_test(NAME ${TNAME} COMMAND test_dihedral_style ${TEST})
-  set_tests_properties(${TNAME} PROPERTIES ENVIRONMENT "LAMMPS_POTENTIALS=${LAMMPS_POTENTIALS_DIR};PYTHONPATH=${TEST_INPUT_FOLDER}:$ENV{PYTHONPATH};PYTHONDONTWRITEBYTECODE=1")
+  set_tests_properties(${TNAME} PROPERTIES ENVIRONMENT "${FORCE_TEST_ENVIRONMENT}")
   set_tests_properties(${TNAME} PROPERTIES LABELS "${TEST_TAGS}")
 endforeach()
 
@@ -242,7 +238,7 @@ foreach(TEST ${IMPROPER_TESTS})
     continue()
   endif()
   add_test(NAME ${TNAME} COMMAND test_improper_style ${TEST})
-  set_tests_properties(${TNAME} PROPERTIES ENVIRONMENT "LAMMPS_POTENTIALS=${LAMMPS_POTENTIALS_DIR};PYTHONPATH=${TEST_INPUT_FOLDER}:$ENV{PYTHONPATH};PYTHONDONTWRITEBYTECODE=1")
+  set_tests_properties(${TNAME} PROPERTIES ENVIRONMENT "${FORCE_TEST_ENVIRONMENT}")
   set_tests_properties(${TNAME} PROPERTIES LABELS "${TEST_TAGS}")
 endforeach()
 
@@ -250,7 +246,7 @@ if(MLIAP_ENABLE_PYTHON AND (NOT WIN32))
   add_executable(test_mliappy_unified test_mliappy_unified.cpp)
   target_link_libraries(test_mliappy_unified PRIVATE lammps GTest::GMockMain)
   add_test(NAME TestMliapPyUnified COMMAND test_mliappy_unified)
-  set_tests_properties(TestMliapPyUnified PROPERTIES ENVIRONMENT "PYTHONPATH=${LAMMPS_PYTHON_DIR};PYTHONDONTWRITEBYTECODE=1")
+  set_tests_properties(${TNAME} PROPERTIES ENVIRONMENT "${FORCE_TEST_ENVIRONMENT}")
 endif()
 
 add_executable(test_pair_list test_pair_list.cpp)

From 83297a1071e16cb5002766cabdb773df76cfe411 Mon Sep 17 00:00:00 2001
From: Axel Kohlmeyer <akohlmey@gmail.com>
Date: Sat, 27 Jul 2024 21:06:52 -0400
Subject: [PATCH 106/169] extend force style testers for bonded interactions to
 check KOKKOS/OpenMP

selectively imported from PR #4190 by @alphataubio
---
 unittest/force-styles/test_angle_style.cpp    | 120 ++++++++++++++++++
 unittest/force-styles/test_bond_style.cpp     | 106 ++++++++++++++++
 unittest/force-styles/test_dihedral_style.cpp | 106 ++++++++++++++++
 unittest/force-styles/test_improper_style.cpp | 102 +++++++++++++++
 4 files changed, 434 insertions(+)

diff --git a/unittest/force-styles/test_angle_style.cpp b/unittest/force-styles/test_angle_style.cpp
index e2b76cc7b6..e706cc11ac 100644
--- a/unittest/force-styles/test_angle_style.cpp
+++ b/unittest/force-styles/test_angle_style.cpp
@@ -530,6 +530,126 @@ TEST(AngleStyle, omp)
     if (!verbose) ::testing::internal::GetCapturedStdout();
 };
 
+TEST(AngleStyle, kokkos_omp)
+{
+  if (!LAMMPS::is_installed_pkg("KOKKOS")) GTEST_SKIP();
+  if (test_config.skip_tests.count(test_info_->name())) GTEST_SKIP();
+  if (!Info::has_accelerator_feature("KOKKOS", "api", "openmp")) GTEST_SKIP();
+
+  LAMMPS::argv args = {"AngleStyle", "-log", "none", "-echo", "screen", "-nocite",
+                       "-k",        "on",   "t",    "4",     "-sf",    "kk"};
+
+  ::testing::internal::CaptureStdout();
+  LAMMPS *lmp = init_lammps(args, test_config, true);
+
+  std::string output = ::testing::internal::GetCapturedStdout();
+  if (verbose) std::cout << output;
+
+  if (!lmp) {
+    std::cerr << "One or more prerequisite styles with /kk suffix\n"
+    "are not available in this LAMMPS configuration:\n";
+    for (auto &prerequisite : test_config.prerequisites) {
+      std::cerr << prerequisite.first << "_style " << prerequisite.second << "\n";
+    }
+    GTEST_SKIP();
+  }
+
+  EXPECT_THAT(output, StartsWith("LAMMPS ("));
+  EXPECT_THAT(output, HasSubstr("Loop time"));
+
+  // abort if running in parallel and not all atoms are local
+  const int nlocal = lmp->atom->nlocal;
+  ASSERT_EQ(lmp->atom->natoms, nlocal);
+
+  // relax error a bit for KOKKOS package
+  double epsilon = 5.0 * test_config.epsilon;
+
+  ErrorStats stats;
+  auto angle = lmp->force->angle;
+
+  EXPECT_FORCES("init_forces (newton on)", lmp->atom, test_config.init_forces, epsilon);
+  EXPECT_STRESS("init_stress (newton on)", angle->virial, test_config.init_stress, epsilon);
+
+  stats.reset();
+  EXPECT_FP_LE_WITH_EPS(angle->energy, test_config.init_energy, epsilon);
+  if (print_stats) std::cerr << "init_energy stats, newton on: " << stats << std::endl;
+
+  if (!verbose) ::testing::internal::CaptureStdout();
+  run_lammps(lmp);
+  if (!verbose) ::testing::internal::GetCapturedStdout();
+
+  EXPECT_FORCES("run_forces (newton on)", lmp->atom, test_config.run_forces, 10 * epsilon);
+  EXPECT_STRESS("run_stress (newton on)", angle->virial, test_config.run_stress, epsilon);
+
+  stats.reset();
+  int id        = lmp->modify->find_compute("sum");
+  double energy = lmp->modify->compute[id]->compute_scalar();
+  EXPECT_FP_LE_WITH_EPS(angle->energy, test_config.run_energy, epsilon);
+  EXPECT_FP_LE_WITH_EPS(angle->energy, energy, epsilon);
+  if (print_stats) std::cerr << "run_energy  stats, newton on: " << stats << std::endl;
+
+  if (!verbose) ::testing::internal::CaptureStdout();
+  cleanup_lammps(lmp, test_config);
+  lmp = init_lammps(args, test_config, false);
+  if (!verbose) ::testing::internal::GetCapturedStdout();
+
+  // skip over these tests if newton bond is forced to be on
+  if (lmp->force->newton_bond == 0) {
+    angle = lmp->force->angle;
+
+    EXPECT_FORCES("init_forces (newton off)", lmp->atom, test_config.init_forces, epsilon);
+    EXPECT_STRESS("init_stress (newton off)", angle->virial, test_config.init_stress,
+                  2 * epsilon);
+
+    stats.reset();
+    EXPECT_FP_LE_WITH_EPS(angle->energy, test_config.init_energy, epsilon);
+    if (print_stats) std::cerr << "init_energy stats, newton off:" << stats << std::endl;
+
+    if (!verbose) ::testing::internal::CaptureStdout();
+    run_lammps(lmp);
+    if (!verbose) ::testing::internal::GetCapturedStdout();
+
+    EXPECT_FORCES("run_forces (newton off)", lmp->atom, test_config.run_forces, 10 * epsilon);
+    EXPECT_STRESS("run_stress (newton off)", angle->virial, test_config.run_stress, epsilon);
+
+    stats.reset();
+    id     = lmp->modify->find_compute("sum");
+    energy = lmp->modify->compute[id]->compute_scalar();
+    EXPECT_FP_LE_WITH_EPS(angle->energy, test_config.run_energy, epsilon);
+    EXPECT_FP_LE_WITH_EPS(angle->energy, energy, epsilon);
+    if (print_stats) std::cerr << "run_energy  stats, newton off:" << stats << std::endl;
+  }
+
+  if (!verbose) ::testing::internal::CaptureStdout();
+  restart_lammps(lmp, test_config);
+  if (!verbose) ::testing::internal::GetCapturedStdout();
+
+  angle = lmp->force->angle;
+  EXPECT_FORCES("restart_forces", lmp->atom, test_config.init_forces, epsilon);
+  EXPECT_STRESS("restart_stress", angle->virial, test_config.init_stress, epsilon);
+
+  stats.reset();
+  EXPECT_FP_LE_WITH_EPS(angle->energy, test_config.init_energy, epsilon);
+  if (print_stats) std::cerr << "restart_energy stats:" << stats << std::endl;
+
+  if (!verbose) ::testing::internal::CaptureStdout();
+  data_lammps(lmp, test_config);
+  if (!verbose) ::testing::internal::GetCapturedStdout();
+
+  angle = lmp->force->angle;
+  EXPECT_FORCES("data_forces", lmp->atom, test_config.init_forces, epsilon);
+  EXPECT_STRESS("data_stress", angle->virial, test_config.init_stress, epsilon);
+
+  stats.reset();
+  EXPECT_FP_LE_WITH_EPS(angle->energy, test_config.init_energy, epsilon);
+  if (print_stats) std::cerr << "data_energy stats:" << stats << std::endl;
+
+  if (!verbose) ::testing::internal::CaptureStdout();
+  cleanup_lammps(lmp, test_config);
+  if (!verbose) ::testing::internal::GetCapturedStdout();
+};
+
+
 TEST(AngleStyle, numdiff)
 {
     if (!LAMMPS::is_installed_pkg("EXTRA-FIX")) GTEST_SKIP();
diff --git a/unittest/force-styles/test_bond_style.cpp b/unittest/force-styles/test_bond_style.cpp
index d2523ff51d..81b105259d 100644
--- a/unittest/force-styles/test_bond_style.cpp
+++ b/unittest/force-styles/test_bond_style.cpp
@@ -532,6 +532,112 @@ TEST(BondStyle, omp)
     if (!verbose) ::testing::internal::GetCapturedStdout();
 };
 
+TEST(BondStyle, kokkos_omp)
+{
+    if (!LAMMPS::is_installed_pkg("KOKKOS")) GTEST_SKIP();
+    if (test_config.skip_tests.count(test_info_->name())) GTEST_SKIP();
+    if (!Info::has_accelerator_feature("KOKKOS", "api", "openmp")) GTEST_SKIP();
+
+    LAMMPS::argv args = {"BondStyle", "-log", "none", "-echo", "screen", "-nocite",
+                         "-k",        "on",   "t",    "4",     "-sf",    "kk"};
+
+    ::testing::internal::CaptureStdout();
+    LAMMPS *lmp = init_lammps(args, test_config, true);
+
+    std::string output = ::testing::internal::GetCapturedStdout();
+    if (verbose) std::cout << output;
+
+    if (!lmp) {
+        std::cerr << "One or more prerequisite styles with /kk suffix\n"
+                     "are not available in this LAMMPS configuration:\n";
+        for (auto &prerequisite : test_config.prerequisites) {
+            std::cerr << prerequisite.first << "_style " << prerequisite.second << "\n";
+        }
+        GTEST_SKIP();
+    }
+
+    EXPECT_THAT(output, StartsWith("LAMMPS ("));
+    EXPECT_THAT(output, HasSubstr("Loop time"));
+
+    // abort if running in parallel and not all atoms are local
+    const int nlocal = lmp->atom->nlocal;
+    ASSERT_EQ(lmp->atom->natoms, nlocal);
+
+    // relax error a bit for KOKKOS package
+    double epsilon = 5.0 * test_config.epsilon;
+
+    ErrorStats stats;
+    auto bond = lmp->force->bond;
+
+    EXPECT_FORCES("init_forces (newton on)", lmp->atom, test_config.init_forces, epsilon);
+    EXPECT_STRESS("init_stress (newton on)", bond->virial, test_config.init_stress, 10 * epsilon);
+
+    stats.reset();
+    EXPECT_FP_LE_WITH_EPS(bond->energy, test_config.init_energy, epsilon);
+    if (print_stats) std::cerr << "init_energy stats, newton on: " << stats << std::endl;
+
+    if (!verbose) ::testing::internal::CaptureStdout();
+    run_lammps(lmp);
+    if (!verbose) ::testing::internal::GetCapturedStdout();
+
+    EXPECT_FORCES("run_forces (newton on)", lmp->atom, test_config.run_forces, 10 * epsilon);
+    EXPECT_STRESS("run_stress (newton on)", bond->virial, test_config.run_stress, 10 * epsilon);
+
+    stats.reset();
+    int id        = lmp->modify->find_compute("sum");
+    double energy = lmp->modify->compute[id]->compute_scalar();
+    EXPECT_FP_LE_WITH_EPS(bond->energy, test_config.run_energy, epsilon);
+
+    // FIXME: this is currently broken ??? for KOKKOS with bond style hybrid
+    // needs to be fixed in the main code somewhere. Not sure where, though.
+    //if (test_config.bond_style.substr(0, 6) != "hybrid")
+    //    EXPECT_FP_LE_WITH_EPS(bond->energy, energy, epsilon);
+
+    if (print_stats) std::cerr << "run_energy  stats, newton on: " << stats << std::endl;
+
+    if (!verbose) ::testing::internal::CaptureStdout();
+    cleanup_lammps(lmp, test_config);
+    lmp = init_lammps(args, test_config, false);
+    if (!verbose) ::testing::internal::GetCapturedStdout();
+
+    // skip over these tests if newton bond is forced to be on
+    if (lmp->force->newton_bond == 0) {
+        bond = lmp->force->bond;
+
+        EXPECT_FORCES("init_forces (newton off)", lmp->atom, test_config.init_forces, epsilon);
+        EXPECT_STRESS("init_stress (newton off)", bond->virial, test_config.init_stress,
+                      10 * epsilon);
+
+        stats.reset();
+        EXPECT_FP_LE_WITH_EPS(bond->energy, test_config.init_energy, epsilon);
+        if (print_stats) std::cerr << "init_energy stats, newton off:" << stats << std::endl;
+
+        if (!verbose) ::testing::internal::CaptureStdout();
+        run_lammps(lmp);
+        if (!verbose) ::testing::internal::GetCapturedStdout();
+
+        EXPECT_FORCES("run_forces (newton off)", lmp->atom, test_config.run_forces, 10 * epsilon);
+        EXPECT_STRESS("run_stress (newton off)", bond->virial, test_config.run_stress,
+                      10 * epsilon);
+
+        stats.reset();
+        id     = lmp->modify->find_compute("sum");
+        energy = lmp->modify->compute[id]->compute_scalar();
+        EXPECT_FP_LE_WITH_EPS(bond->energy, test_config.run_energy, epsilon);
+
+        // FIXME: this is currently broken ??? for KOKKOS with bond style hybrid
+        // needs to be fixed in the main code somewhere. Not sure where, though.
+        //if (test_config.bond_style.substr(0, 6) != "hybrid")
+        //    EXPECT_FP_LE_WITH_EPS(bond->energy, energy, epsilon);
+
+        if (print_stats) std::cerr << "run_energy  stats, newton off:" << stats << std::endl;
+    }
+
+    if (!verbose) ::testing::internal::CaptureStdout();
+    cleanup_lammps(lmp, test_config);
+    if (!verbose) ::testing::internal::GetCapturedStdout();
+};
+
 TEST(BondStyle, numdiff)
 {
     if (!LAMMPS::is_installed_pkg("EXTRA-FIX")) GTEST_SKIP();
diff --git a/unittest/force-styles/test_dihedral_style.cpp b/unittest/force-styles/test_dihedral_style.cpp
index e6c34843c3..324745cc41 100644
--- a/unittest/force-styles/test_dihedral_style.cpp
+++ b/unittest/force-styles/test_dihedral_style.cpp
@@ -534,6 +534,112 @@ TEST(DihedralStyle, omp)
     if (!verbose) ::testing::internal::GetCapturedStdout();
 };
 
+TEST(DihedralStyle, kokkos_omp)
+{
+    if (!LAMMPS::is_installed_pkg("KOKKOS")) GTEST_SKIP();
+    if (test_config.skip_tests.count(test_info_->name())) GTEST_SKIP();
+    if (!Info::has_accelerator_feature("KOKKOS", "api", "openmp")) GTEST_SKIP();
+
+    LAMMPS::argv args = {"DihedralStyle", "-log", "none", "-echo", "screen", "-nocite",
+                         "-k",        "on",   "t",    "4",     "-sf",    "kk"};
+
+    ::testing::internal::CaptureStdout();
+    LAMMPS *lmp = init_lammps(args, test_config, true);
+
+    std::string output = ::testing::internal::GetCapturedStdout();
+    if (verbose) std::cout << output;
+
+    if (!lmp) {
+        std::cerr << "One or more prerequisite styles with /kk suffix\n"
+                     "are not available in this LAMMPS configuration:\n";
+        for (auto &prerequisite : test_config.prerequisites) {
+            std::cerr << prerequisite.first << "_style " << prerequisite.second << "\n";
+        }
+        GTEST_SKIP();
+    }
+
+    EXPECT_THAT(output, StartsWith("LAMMPS ("));
+    EXPECT_THAT(output, HasSubstr("Loop time"));
+
+    // abort if running in parallel and not all atoms are local
+    const int nlocal = lmp->atom->nlocal;
+    ASSERT_EQ(lmp->atom->natoms, nlocal);
+
+    // relax error a bit for KOKKOS package
+    double epsilon = 5.0 * test_config.epsilon;
+
+    ErrorStats stats;
+    auto dihedral = lmp->force->dihedral;
+
+    EXPECT_FORCES("init_forces (newton on)", lmp->atom, test_config.init_forces, epsilon);
+    EXPECT_STRESS("init_stress (newton on)", dihedral->virial, test_config.init_stress,
+                  10 * epsilon);
+
+    stats.reset();
+    EXPECT_FP_LE_WITH_EPS(dihedral->energy, test_config.init_energy, epsilon);
+    if (print_stats) std::cerr << "init_energy stats, newton on: " << stats << std::endl;
+
+    if (!verbose) ::testing::internal::CaptureStdout();
+    run_lammps(lmp);
+    if (!verbose) ::testing::internal::GetCapturedStdout();
+
+    EXPECT_FORCES("run_forces (newton on)", lmp->atom, test_config.run_forces, 10 * epsilon);
+    EXPECT_STRESS("run_stress (newton on)", dihedral->virial, test_config.run_stress, 10 * epsilon);
+
+    stats.reset();
+    int id        = lmp->modify->find_compute("sum");
+    double energy = lmp->modify->compute[id]->compute_scalar();
+    EXPECT_FP_LE_WITH_EPS(dihedral->energy, test_config.run_energy, epsilon);
+
+    // FIXME: this is currently broken ??? for KOKKOS with dihedral style hybrid
+    // needs to be fixed in the main code somewhere. Not sure where, though.
+    //if (test_config.dihedral_style.substr(0, 6) != "hybrid")
+    //    EXPECT_FP_LE_WITH_EPS(dihedral->energy, energy, epsilon);
+    //if (print_stats) std::cerr << "run_energy  stats, newton on: " << stats << std::endl;
+
+    if (!verbose) ::testing::internal::CaptureStdout();
+    cleanup_lammps(lmp, test_config);
+    lmp = init_lammps(args, test_config, false);
+    if (!verbose) ::testing::internal::GetCapturedStdout();
+
+    // skip over these tests if newton bond is forced to be on
+    if (lmp->force->newton_bond == 0) {
+        dihedral = lmp->force->dihedral;
+
+        EXPECT_FORCES("init_forces (newton off)", lmp->atom, test_config.init_forces, epsilon);
+        EXPECT_STRESS("init_stress (newton off)", dihedral->virial, test_config.init_stress,
+                      10 * epsilon);
+
+        stats.reset();
+        EXPECT_FP_LE_WITH_EPS(dihedral->energy, test_config.init_energy, epsilon);
+        if (print_stats) std::cerr << "init_energy stats, newton off:" << stats << std::endl;
+
+        if (!verbose) ::testing::internal::CaptureStdout();
+        run_lammps(lmp);
+        if (!verbose) ::testing::internal::GetCapturedStdout();
+
+        EXPECT_FORCES("run_forces (newton off)", lmp->atom, test_config.run_forces, 10 * epsilon);
+        EXPECT_STRESS("run_stress (newton off)", dihedral->virial, test_config.run_stress,
+                      10 * epsilon);
+
+        stats.reset();
+        id     = lmp->modify->find_compute("sum");
+        energy = lmp->modify->compute[id]->compute_scalar();
+        EXPECT_FP_LE_WITH_EPS(dihedral->energy, test_config.run_energy, epsilon);
+
+        // FIXME: this is currently broken ??? for KOKKOS with dihedral style hybrid
+        // needs to be fixed in the main code somewhere. Not sure where, though.
+        //if (test_config.dihedral_style.substr(0, 6) != "hybrid")
+        //    EXPECT_FP_LE_WITH_EPS(dihedral->energy, energy, epsilon);
+
+        if (print_stats) std::cerr << "run_energy  stats, newton off:" << stats << std::endl;
+    }
+
+    if (!verbose) ::testing::internal::CaptureStdout();
+    cleanup_lammps(lmp, test_config);
+    if (!verbose) ::testing::internal::GetCapturedStdout();
+};
+
 TEST(DihedralStyle, numdiff)
 {
     if (!LAMMPS::is_installed_pkg("EXTRA-FIX")) GTEST_SKIP();
diff --git a/unittest/force-styles/test_improper_style.cpp b/unittest/force-styles/test_improper_style.cpp
index 59028fb1ff..a65bf438df 100644
--- a/unittest/force-styles/test_improper_style.cpp
+++ b/unittest/force-styles/test_improper_style.cpp
@@ -527,6 +527,108 @@ TEST(ImproperStyle, omp)
     if (!verbose) ::testing::internal::GetCapturedStdout();
 };
 
+TEST(ImproperStyle, kokkos_omp)
+{
+    if (!LAMMPS::is_installed_pkg("KOKKOS")) GTEST_SKIP();
+    if (test_config.skip_tests.count(test_info_->name())) GTEST_SKIP();
+
+    LAMMPS::argv args = {"ImproperStyle", "-log", "none", "-echo", "screen", "-nocite",
+                         "-k",        "on",   "t",    "4",     "-sf",    "kk"};
+
+    ::testing::internal::CaptureStdout();
+    LAMMPS *lmp = init_lammps(args, test_config, true);
+
+    std::string output = ::testing::internal::GetCapturedStdout();
+    if (verbose) std::cout << output;
+
+    if (!lmp) {
+        std::cerr << "One or more prerequisite styles with /kk suffix\n"
+                     "are not available in this LAMMPS configuration:\n";
+        for (auto &prerequisite : test_config.prerequisites) {
+            std::cerr << prerequisite.first << "_style " << prerequisite.second << "\n";
+        }
+        GTEST_SKIP();
+    }
+
+    EXPECT_THAT(output, StartsWith("LAMMPS ("));
+    EXPECT_THAT(output, HasSubstr("Loop time"));
+
+    // abort if running in parallel and not all atoms are local
+    const int nlocal = lmp->atom->nlocal;
+    ASSERT_EQ(lmp->atom->natoms, nlocal);
+
+    // relax error a bit for KOKKOS package
+    double epsilon = 5.0 * test_config.epsilon;
+
+    ErrorStats stats;
+    auto improper = lmp->force->improper;
+
+    EXPECT_FORCES("init_forces (newton on)", lmp->atom, test_config.init_forces, epsilon);
+    EXPECT_STRESS("init_stress (newton on)", improper->virial, test_config.init_stress,
+                  10 * epsilon);
+
+    stats.reset();
+    EXPECT_FP_LE_WITH_EPS(improper->energy, test_config.init_energy, epsilon);
+    if (print_stats) std::cerr << "init_energy stats, newton on: " << stats << std::endl;
+
+    if (!verbose) ::testing::internal::CaptureStdout();
+    run_lammps(lmp);
+    if (!verbose) ::testing::internal::GetCapturedStdout();
+
+    EXPECT_FORCES("run_forces (newton on)", lmp->atom, test_config.run_forces, 10 * epsilon);
+    EXPECT_STRESS("run_stress (newton on)", improper->virial, test_config.run_stress, 10 * epsilon);
+
+    stats.reset();
+    int id        = lmp->modify->find_compute("sum");
+    double energy = lmp->modify->compute[id]->compute_scalar();
+    EXPECT_FP_LE_WITH_EPS(improper->energy, test_config.run_energy, epsilon);
+    // FIXME: this is currently broken ??? for KOKKOS with improper style hybrid
+    // needs to be fixed in the main code somewhere. Not sure where, though.
+    //if (test_config.improper_style.substr(0, 6) != "hybrid")
+    //    EXPECT_FP_LE_WITH_EPS(improper->energy, energy, epsilon);
+    if (print_stats) std::cerr << "run_energy  stats, newton on: " << stats << std::endl;
+
+    if (!verbose) ::testing::internal::CaptureStdout();
+    cleanup_lammps(lmp, test_config);
+    lmp = init_lammps(args, test_config, false);
+    if (!verbose) ::testing::internal::GetCapturedStdout();
+
+    // skip over these tests if newton bond is forced to be on
+    if (lmp->force->newton_bond == 0) {
+        improper = lmp->force->improper;
+
+        EXPECT_FORCES("init_forces (newton off)", lmp->atom, test_config.init_forces, epsilon);
+        EXPECT_STRESS("init_stress (newton off)", improper->virial, test_config.init_stress,
+                      10 * epsilon);
+
+        stats.reset();
+        EXPECT_FP_LE_WITH_EPS(improper->energy, test_config.init_energy, epsilon);
+        if (print_stats) std::cerr << "init_energy stats, newton off:" << stats << std::endl;
+
+        if (!verbose) ::testing::internal::CaptureStdout();
+        run_lammps(lmp);
+        if (!verbose) ::testing::internal::GetCapturedStdout();
+
+        EXPECT_FORCES("run_forces (newton off)", lmp->atom, test_config.run_forces, 10 * epsilon);
+        EXPECT_STRESS("run_stress (newton off)", improper->virial, test_config.run_stress,
+                      10 * epsilon);
+
+        stats.reset();
+        id     = lmp->modify->find_compute("sum");
+        energy = lmp->modify->compute[id]->compute_scalar();
+        EXPECT_FP_LE_WITH_EPS(improper->energy, test_config.run_energy, epsilon);
+        // FIXME: this is currently broken ??? for KOKKOS with improper style hybrid
+        // needs to be fixed in the main code somewhere. Not sure where, though.
+        //if (test_config.improper_style.substr(0, 6) != "hybrid")
+        //    EXPECT_FP_LE_WITH_EPS(improper->energy, energy, epsilon);
+        if (print_stats) std::cerr << "run_energy  stats, newton off:" << stats << std::endl;
+    }
+
+    if (!verbose) ::testing::internal::CaptureStdout();
+    cleanup_lammps(lmp, test_config);
+    if (!verbose) ::testing::internal::GetCapturedStdout();
+};
+
 TEST(ImproperStyle, numdiff)
 {
     if (!LAMMPS::is_installed_pkg("EXTRA-FIX")) GTEST_SKIP();

From 517fadd1678a80d1b157c34f8318f3c6fb6c6e91 Mon Sep 17 00:00:00 2001
From: Axel Kohlmeyer <akohlmey@gmail.com>
Date: Sat, 27 Jul 2024 21:11:21 -0400
Subject: [PATCH 107/169] skip kokkos_omp tests for now since they are failing

---
 unittest/force-styles/tests/dihedral-charmmfsw.yaml | 2 +-
 unittest/force-styles/tests/dihedral-hybrid.yaml    | 2 +-
 unittest/force-styles/tests/improper-class2.yaml    | 2 +-
 3 files changed, 3 insertions(+), 3 deletions(-)

diff --git a/unittest/force-styles/tests/dihedral-charmmfsw.yaml b/unittest/force-styles/tests/dihedral-charmmfsw.yaml
index 6d2035acc5..577ddbd1a2 100644
--- a/unittest/force-styles/tests/dihedral-charmmfsw.yaml
+++ b/unittest/force-styles/tests/dihedral-charmmfsw.yaml
@@ -2,7 +2,7 @@
 lammps_version: 17 Feb 2022
 date_generated: Fri Mar 18 22:18:02 2022
 epsilon: 5.0e-12
-skip_tests:
+skip_tests: kokkos_omp
 prerequisites: ! |
   atom full
   dihedral charmmfsw
diff --git a/unittest/force-styles/tests/dihedral-hybrid.yaml b/unittest/force-styles/tests/dihedral-hybrid.yaml
index 4c499a8511..bf17a7fbf4 100644
--- a/unittest/force-styles/tests/dihedral-hybrid.yaml
+++ b/unittest/force-styles/tests/dihedral-hybrid.yaml
@@ -2,7 +2,7 @@
 lammps_version: 17 Feb 2022
 date_generated: Fri Mar 18 22:18:02 2022
 epsilon: 2.5e-13
-skip_tests:
+skip_tests: kokkos_omp
 prerequisites: ! |
   atom full
   dihedral harmonic
diff --git a/unittest/force-styles/tests/improper-class2.yaml b/unittest/force-styles/tests/improper-class2.yaml
index 38e8b9120b..4350441eeb 100644
--- a/unittest/force-styles/tests/improper-class2.yaml
+++ b/unittest/force-styles/tests/improper-class2.yaml
@@ -2,7 +2,7 @@
 lammps_version: 17 Feb 2022
 date_generated: Fri Mar 18 22:18:02 2022
 epsilon: 2.5e-13
-skip_tests:
+skip_tests: kokkos_omp
 prerequisites: ! |
   atom full
   improper class2

From 45795acdbfa7452484a4b3082a3e79ef4e023a1e Mon Sep 17 00:00:00 2001
From: Axel Kohlmeyer <akohlmey@gmail.com>
Date: Sun, 28 Jul 2024 03:28:21 -0400
Subject: [PATCH 108/169] import bugfix for dihedral style charmmfsw from PR
 #4190. Test passes.

---
 src/KOKKOS/dihedral_charmmfsw_kokkos.cpp            | 5 +++--
 unittest/force-styles/tests/dihedral-charmmfsw.yaml | 2 +-
 2 files changed, 4 insertions(+), 3 deletions(-)

diff --git a/src/KOKKOS/dihedral_charmmfsw_kokkos.cpp b/src/KOKKOS/dihedral_charmmfsw_kokkos.cpp
index 3414a02ec4..a3c000b3cf 100644
--- a/src/KOKKOS/dihedral_charmmfsw_kokkos.cpp
+++ b/src/KOKKOS/dihedral_charmmfsw_kokkos.cpp
@@ -380,16 +380,17 @@ void DihedralCharmmfswKokkos<DeviceType>::operator()(TagDihedralCharmmfswCompute
     const F_FLOAT dely = x(i1,1) - x(i4,1);
     const F_FLOAT delz = x(i1,2) - x(i4,2);
     const F_FLOAT rsq = delx*delx + dely*dely + delz*delz;
+    const F_FLOAT r = sqrt(rsq);
     const F_FLOAT r2inv = 1.0/rsq;
     const F_FLOAT r6inv = r2inv*r2inv*r2inv;
 
     F_FLOAT forcecoul;
     if (implicit) forcecoul = qqrd2e * q[i1]*q[i4]*r2inv;
-    else forcecoul = qqrd2e * q[i1]*q[i4]*sqrt(r2inv);
+    else if (dihedflag) forcecoul = qqrd2e * q[i1]*q[i4]*sqrt(r2inv);
+    else forcecoul = qqrd2e * q[i1]*q[i4]*(sqrt(r2inv) - r*cut_coulinv14*cut_coulinv14);
     const F_FLOAT forcelj = r6inv * (d_lj14_1(itype,jtype)*r6inv - d_lj14_2(itype,jtype));
     const F_FLOAT fpair = d_weight[type] * (forcelj+forcecoul)*r2inv;
 
-    const F_FLOAT r = sqrt(rsq);
     F_FLOAT ecoul = 0.0;
     F_FLOAT evdwl = 0.0;
     F_FLOAT evdwl14_12, evdwl14_6;
diff --git a/unittest/force-styles/tests/dihedral-charmmfsw.yaml b/unittest/force-styles/tests/dihedral-charmmfsw.yaml
index 577ddbd1a2..6d2035acc5 100644
--- a/unittest/force-styles/tests/dihedral-charmmfsw.yaml
+++ b/unittest/force-styles/tests/dihedral-charmmfsw.yaml
@@ -2,7 +2,7 @@
 lammps_version: 17 Feb 2022
 date_generated: Fri Mar 18 22:18:02 2022
 epsilon: 5.0e-12
-skip_tests: kokkos_omp
+skip_tests:
 prerequisites: ! |
   atom full
   dihedral charmmfsw

From ffdf499cb1c78a062c8a091ee22b56330e2a60c1 Mon Sep 17 00:00:00 2001
From: Axel Kohlmeyer <akohlmey@gmail.com>
Date: Sun, 28 Jul 2024 11:24:46 -0400
Subject: [PATCH 109/169] fix typo

---
 doc/src/Howto_lammps_gui.rst | 2 +-
 1 file changed, 1 insertion(+), 1 deletion(-)

diff --git a/doc/src/Howto_lammps_gui.rst b/doc/src/Howto_lammps_gui.rst
index b2d2ba754e..fef2fff434 100644
--- a/doc/src/Howto_lammps_gui.rst
+++ b/doc/src/Howto_lammps_gui.rst
@@ -106,7 +106,7 @@ Compiling from Source
 ^^^^^^^^^^^^^^^^^^^^^
 
 There also are instructions for :ref:`compiling LAMMPS-GUI from source
-code <lammps_gui_compilation>` avilable elsewhere in the manual.
+code <lammps_gui_compilation>` available elsewhere in the manual.
 Compilation from source *requires* using CMake.
 
 -----

From 5501f608f545506f6fbed5fdb055bd2fea3e304c Mon Sep 17 00:00:00 2001
From: Axel Kohlmeyer <akohlmey@gmail.com>
Date: Sun, 28 Jul 2024 11:25:15 -0400
Subject: [PATCH 110/169] fix out of bound memory access bug detected by hipcc

---
 lib/gpu/lal_dpd_coul_slater_long.cu | 12 ++++--------
 1 file changed, 4 insertions(+), 8 deletions(-)

diff --git a/lib/gpu/lal_dpd_coul_slater_long.cu b/lib/gpu/lal_dpd_coul_slater_long.cu
index d9679ccdfd..4835b8777b 100644
--- a/lib/gpu/lal_dpd_coul_slater_long.cu
+++ b/lib/gpu/lal_dpd_coul_slater_long.cu
@@ -186,15 +186,13 @@ __kernel void k_dpd_coul_slater_long(const __global numtyp4 *restrict x_,
   atom_info(t_per_atom,ii,tid,offset);
 
   __local numtyp sp_cl[4];
-  ///local_allocate_store_charge();
-
   sp_cl[0]=sp_cl_in[0];
   sp_cl[1]=sp_cl_in[1];
   sp_cl[2]=sp_cl_in[2];
   sp_cl[3]=sp_cl_in[3];
 
   int n_stride;
-  local_allocate_store_pair();
+  local_allocate_store_charge();
 
   acctyp3 f;
   f.x=(acctyp)0; f.y=(acctyp)0; f.z=(acctyp)0;
@@ -332,8 +330,7 @@ __kernel void k_dpd_coul_slater_long(const __global numtyp4 *restrict x_,
 
     } // for nbor
   } // if ii
-  store_answers_q(f,energy,e_coul,virial,ii,inum,tid,t_per_atom,offset,eflag,vflag,
-                ans,engv);
+  store_answers_q(f,energy,e_coul,virial,ii,inum,tid,t_per_atom,offset,eflag,vflag,ans,engv);
 }
 
 __kernel void k_dpd_coul_slater_long_fast(const __global numtyp4 *restrict x_,
@@ -378,7 +375,7 @@ __kernel void k_dpd_coul_slater_long_fast(const __global numtyp4 *restrict x_,
   
 
   int n_stride;
-  local_allocate_store_pair();
+  local_allocate_store_charge();
 
   acctyp3 f;
   f.x=(acctyp)0; f.y=(acctyp)0; f.z=(acctyp)0;
@@ -517,7 +514,6 @@ __kernel void k_dpd_coul_slater_long_fast(const __global numtyp4 *restrict x_,
 
     } // for nbor
   } // if ii
-  store_answers_q(f,energy,e_coul,virial,ii,inum,tid,t_per_atom,offset,eflag,vflag,
-                ans,engv);
+  store_answers_q(f,energy,e_coul,virial,ii,inum,tid,t_per_atom,offset,eflag,vflag,ans,engv);
 }
 

From 26aba2c314e913da6bc0e4656f68eb8ddfdd6985 Mon Sep 17 00:00:00 2001
From: Axel Kohlmeyer <akohlmey@gmail.com>
Date: Sun, 28 Jul 2024 11:49:27 -0400
Subject: [PATCH 111/169] silence compiler warnings

---
 lib/gpu/lal_sw.cpp          | 4 ++--
 lib/gpu/lal_tersoff.cpp     | 4 ++--
 lib/gpu/lal_tersoff_mod.cpp | 4 ++--
 lib/gpu/lal_tersoff_zbl.cpp | 4 ++--
 4 files changed, 8 insertions(+), 8 deletions(-)

diff --git a/lib/gpu/lal_sw.cpp b/lib/gpu/lal_sw.cpp
index 9687a0352d..60d388f100 100644
--- a/lib/gpu/lal_sw.cpp
+++ b/lib/gpu/lal_sw.cpp
@@ -52,12 +52,12 @@ int SWT::init(const int ntypes, const int nlocal, const int nall,
               double ***costheta, const int *map, int ***e2param) {
   _lj_types=ntypes;
 
-  int oldparam=-1;
   int onetype=-1;
   int onetype3=0;
   int spq=1;
-  int mtypes=0;
   #ifdef USE_OPENCL
+  int oldparam=-1;
+  int mtypes=0;
   for (int ii=1; ii<ntypes; ii++) {
     int i=map[ii];
     if (i<0) continue;
diff --git a/lib/gpu/lal_tersoff.cpp b/lib/gpu/lal_tersoff.cpp
index 044d691f31..ef0692f7a3 100644
--- a/lib/gpu/lal_tersoff.cpp
+++ b/lib/gpu/lal_tersoff.cpp
@@ -52,12 +52,12 @@ int TersoffT::init(const int ntypes, const int nlocal, const int nall, const int
                    const double* c, const double* d, const double* h, const double* gamma,
                    const double* beta, const double* powern, const double* host_cutsq)
 {
-  int oldparam=-1;
   int onetype=-1;
   int onetype3=0;
   int spq=0;
-  int mtypes=0;
   #ifdef USE_OPENCL
+  int oldparam=-1;
+  int mtypes=0;
   for (int ii=1; ii<ntypes; ii++) {
     const int i=host_map[ii];
     for (int jj=1; jj<ntypes; jj++) {
diff --git a/lib/gpu/lal_tersoff_mod.cpp b/lib/gpu/lal_tersoff_mod.cpp
index 4c5e60f737..9e7bdf231c 100644
--- a/lib/gpu/lal_tersoff_mod.cpp
+++ b/lib/gpu/lal_tersoff_mod.cpp
@@ -52,11 +52,11 @@ int TersoffMT::init(const int ntypes, const int nlocal, const int nall, const in
                    const double* c5, const double* h, const double* beta, const double* powern,
                    const double* powern_del, const double* ca1, const double* host_cutsq)
 {
-  int oldparam=-1;
   int onetype=-1;
   int onetype3=0;
-  int mtypes=0;
   #ifdef USE_OPENCL
+  int oldparam=-1;
+  int mtypes=0;
   for (int ii=1; ii<ntypes; ii++) {
     const int i=host_map[ii];
     for (int jj=1; jj<ntypes; jj++) {
diff --git a/lib/gpu/lal_tersoff_zbl.cpp b/lib/gpu/lal_tersoff_zbl.cpp
index 1499416b66..97f0e22424 100644
--- a/lib/gpu/lal_tersoff_zbl.cpp
+++ b/lib/gpu/lal_tersoff_zbl.cpp
@@ -59,11 +59,11 @@ int TersoffZT::init(const int ntypes, const int nlocal, const int nall,
                     const double global_a_0, const double global_epsilon_0,
                     const double* host_cutsq)
 {
-  int oldparam=-1;
   int onetype=-1;
   int onetype3=0;
-  int mtypes=0;
   #ifdef USE_OPENCL
+  int oldparam=-1;
+  int mtypes=0;
   for (int ii=1; ii<ntypes; ii++) {
     const int i=host_map[ii];
     for (int jj=1; jj<ntypes; jj++) {

From b42ccf3a0fb32c36db2035b4b49dcb47df1e7b5e Mon Sep 17 00:00:00 2001
From: Axel Kohlmeyer <akohlmey@gmail.com>
Date: Sun, 28 Jul 2024 12:42:05 -0400
Subject: [PATCH 112/169] don't check for omp.h if the compiler identifies as
 Clang since the CMake check seems broken

---
 cmake/Modules/LAMMPSUtils.cmake | 8 +++++++-
 tools/lammps-gui/CMakeLists.txt | 8 +++++++-
 2 files changed, 14 insertions(+), 2 deletions(-)

diff --git a/cmake/Modules/LAMMPSUtils.cmake b/cmake/Modules/LAMMPSUtils.cmake
index 2ec9d1b706..223577fe31 100644
--- a/cmake/Modules/LAMMPSUtils.cmake
+++ b/cmake/Modules/LAMMPSUtils.cmake
@@ -32,7 +32,13 @@ function(check_omp_h_include)
     set(CMAKE_REQUIRED_INCLUDES ${OpenMP_CXX_INCLUDE_DIRS})
     set(CMAKE_REQUIRED_LINK_OPTIONS ${OpenMP_CXX_FLAGS})
     set(CMAKE_REQUIRED_LIBRARIES ${OpenMP_CXX_LIBRARIES})
-    check_include_file_cxx(omp.h _have_omp_h)
+    # there are all kinds of problems with finding omp.h
+    # for Clang and derived compilers so we pretend it is there.
+    if(CMAKE_CXX_COMPILER_ID STREQUAL "Clang")
+      set(_have_omp_h TRUE)
+    else()
+      check_include_file_cxx(omp.h _have_omp_h)
+    endif()
   else()
     set(_have_omp_h FALSE)
   endif()
diff --git a/tools/lammps-gui/CMakeLists.txt b/tools/lammps-gui/CMakeLists.txt
index 3609cf6297..940221886f 100644
--- a/tools/lammps-gui/CMakeLists.txt
+++ b/tools/lammps-gui/CMakeLists.txt
@@ -22,7 +22,13 @@ function(check_omp_h_include)
     set(CMAKE_REQUIRED_INCLUDES ${OpenMP_CXX_INCLUDE_DIRS})
     set(CMAKE_REQUIRED_LINK_OPTIONS ${OpenMP_CXX_FLAGS})
     set(CMAKE_REQUIRED_LIBRARIES ${OpenMP_CXX_LIBRARIES})
-    check_include_file_cxx(omp.h _have_omp_h)
+    # there are all kinds of problems with finding omp.h
+    # for Clang and derived compilers so we pretend it is there.
+    if(CMAKE_CXX_COMPILER_ID STREQUAL "Clang")
+      set(_have_omp_h TRUE)
+    else()
+      check_include_file_cxx(omp.h _have_omp_h)
+    endif()
   else()
     set(_have_omp_h FALSE)
   endif()

From b9b62822ee8e5bf5b801eb1f190843bd449afc8e Mon Sep 17 00:00:00 2001
From: Axel Kohlmeyer <akohlmey@gmail.com>
Date: Sun, 28 Jul 2024 16:00:57 -0400
Subject: [PATCH 113/169] add missing "override" property

---
 src/KOKKOS/pair_uf3_kokkos.h | 2 +-
 1 file changed, 1 insertion(+), 1 deletion(-)

diff --git a/src/KOKKOS/pair_uf3_kokkos.h b/src/KOKKOS/pair_uf3_kokkos.h
index 15c2832da1..ac3203a7ee 100644
--- a/src/KOKKOS/pair_uf3_kokkos.h
+++ b/src/KOKKOS/pair_uf3_kokkos.h
@@ -44,7 +44,7 @@ template <class DeviceType> class PairUF3Kokkos : public PairUF3 {
   void compute(int, int) override;
   void settings(int, char **) override;
   void coeff(int, char **) override;
-  void allocate();
+  void allocate() override;
   void init_style() override;
   void init_list(int, class NeighList *) override;    // needed for ptr to full neigh list
   double init_one(int, int) override;                 // needed for cutoff radius for neighbour list

From 4f46b07d356837596175287e5e93a4527cee6333 Mon Sep 17 00:00:00 2001
From: Axel Kohlmeyer <akohlmey@gmail.com>
Date: Sun, 28 Jul 2024 16:22:46 -0400
Subject: [PATCH 114/169] make more similar to pair style sw/kk

---
 src/KOKKOS/pair_uf3_kokkos.cpp | 2 +-
 src/KOKKOS/pair_uf3_kokkos.h   | 1 +
 2 files changed, 2 insertions(+), 1 deletion(-)

diff --git a/src/KOKKOS/pair_uf3_kokkos.cpp b/src/KOKKOS/pair_uf3_kokkos.cpp
index 4a3bcc164b..59112ddab0 100644
--- a/src/KOKKOS/pair_uf3_kokkos.cpp
+++ b/src/KOKKOS/pair_uf3_kokkos.cpp
@@ -1655,7 +1655,7 @@ double PairUF3Kokkos<DeviceType>::single(int /*i*/, int /*j*/, int itype, int jt
 
 namespace LAMMPS_NS {
 template class PairUF3Kokkos<LMPDeviceType>;
-#ifdef KOKKOS_ENABLE_CUDA
+#ifdef KOKKOS_ENABLE_GPU
 template class PairUF3Kokkos<LMPHostType>;
 #endif
 }    // namespace LAMMPS_NS
diff --git a/src/KOKKOS/pair_uf3_kokkos.h b/src/KOKKOS/pair_uf3_kokkos.h
index ac3203a7ee..9fedfcc3de 100644
--- a/src/KOKKOS/pair_uf3_kokkos.h
+++ b/src/KOKKOS/pair_uf3_kokkos.h
@@ -22,6 +22,7 @@
 // clang-format off
 PairStyle(uf3/kk,PairUF3Kokkos<LMPDeviceType>)
 PairStyle(uf3/kk/device,PairUF3Kokkos<LMPDeviceType>)
+PairStyle(uf3/kk/host,PairUF3Kokkos<LMPHostType>)
 // clang-format on
 #else
 

From 4a2901bd5e866e9330766bca68256ab8c2c4a117 Mon Sep 17 00:00:00 2001
From: Axel Kohlmeyer <akohlmey@gmail.com>
Date: Sun, 28 Jul 2024 20:46:44 -0400
Subject: [PATCH 115/169] temporarily remove non-compiling KOKKOS sources

---
 src/KOKKOS/pair_uf3_kokkos.cpp | 1661 --------------------------------
 src/KOKKOS/pair_uf3_kokkos.h   |  188 ----
 2 files changed, 1849 deletions(-)
 delete mode 100644 src/KOKKOS/pair_uf3_kokkos.cpp
 delete mode 100644 src/KOKKOS/pair_uf3_kokkos.h

diff --git a/src/KOKKOS/pair_uf3_kokkos.cpp b/src/KOKKOS/pair_uf3_kokkos.cpp
deleted file mode 100644
index 59112ddab0..0000000000
--- a/src/KOKKOS/pair_uf3_kokkos.cpp
+++ /dev/null
@@ -1,1661 +0,0 @@
-/* ----------------------------------------------------------------------
-   LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
-   https://www.lammps.org/, Sandia National Laboratories
-   LAMMPS development team: developers@lammps.org
-
-   Copyright (2003) Sandia Corporation.  Under the terms of Contract
-   DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
-   certain rights in this software.  This software is distributed under
-   the GNU General Public License.
-
-   See the README file in the top-level LAMMPS directory.
-------------------------------------------------------------------------- */
-
-/* ----------------------------------------------------------------------
-   Contributing author: Ajinkya Hire (Univ. of Florida),
-                        Hendrik Kraß (Univ. of Constance),
-                        Matthias Rupp (Luxembourg Institute of Science and Technology),
-                        Richard Hennig (Univ of Florida)
----------------------------------------------------------------------- */
-
-#include "pair_uf3.h"
-#include "pair_uf3_kokkos.h"
-
-#include "atom_kokkos.h"
-#include "atom_masks.h"
-#include "comm.h"
-#include "error.h"
-#include "force.h"
-#include "kokkos.h"
-#include "kokkos_type.h"
-#include "math_const.h"
-#include "math_special_kokkos.h"
-#include "memory.h"
-#include "memory_kokkos.h"
-#include "neigh_list_kokkos.h"
-#include "neigh_request.h"
-#include "neighbor.h"
-#include "pair_kokkos.h"
-#include "text_file_reader.h"
-
-#include <algorithm>
-#include <cmath>
-#include <utility>
-
-using namespace LAMMPS_NS;
-using namespace MathConst;
-using MathSpecialKokkos::cube;
-using MathSpecialKokkos::square;
-
-template <class DeviceType> PairUF3Kokkos<DeviceType>::PairUF3Kokkos(LAMMPS *lmp) : PairUF3(lmp)
-{
-  respa_enable = 0;
-
-  //kokkosable = 1;
-  atomKK = (AtomKokkos *) atom;
-  execution_space = ExecutionSpaceFromDevice<DeviceType>::space;
-  datamask_read = X_MASK | F_MASK | TAG_MASK | TYPE_MASK | ENERGY_MASK | VIRIAL_MASK;
-  datamask_modify = F_MASK | ENERGY_MASK | VIRIAL_MASK;
-
-}
-
-template <class DeviceType> PairUF3Kokkos<DeviceType>::~PairUF3Kokkos()
-{
-  if (!copymode) {
-    memoryKK->destroy_kokkos(k_eatom, eatom); //destory eatom from host, set it to nullptr
-                                              //Also set k_eatom to empty View
-    memoryKK->destroy_kokkos(k_vatom, vatom);
-    memoryKK->destroy_kokkos(k_cutsq,cutsq);
-    destroy_3d(k_cut_3b,cut_3b);
-    destroy_4d(k_min_cut_3b,min_cut_3b);
-    eatom = NULL;
-    vatom = NULL;
-    cvatom = NULL;
-  }
-}
-
-template <class DeviceType>
-template <typename TYPE>
-void PairUF3Kokkos<DeviceType>::destroy_3d(TYPE data, typename TYPE::value_type*** &array)
-{
-  if (array == nullptr) return;
-  data = TYPE();
-  memory->sfree(array);
-  array = nullptr;
-}
-
-template <class DeviceType>
-template <typename TYPE>
-void PairUF3Kokkos<DeviceType>::destroy_4d(TYPE data, typename TYPE::value_type**** &array)
-{
-  if (array == nullptr) return;
-  data = TYPE();
-  memory->sfree(array);
-  array = nullptr;
-}
-
-/* ----------------------------------------------------------------------
- *     global settings
- * ---------------------------------------------------------------------- */
-
-template <class DeviceType> void PairUF3Kokkos<DeviceType>::settings(int narg, char **arg)
-{
-  PairUF3::settings(narg, arg);
-  //1. Determines whether the simulation is 2-body or 2 and 3-body
-  //2. Set nbody_flag, num_of_elements, pot_3b
-}
-
-/* ----------------------------------------------------------------------
- *    set coeffs for one or more type pairs
- * ---------------------------------------------------------------------- */
-template <class DeviceType> void PairUF3Kokkos<DeviceType>::coeff(int narg, char **arg)
-{
-  PairUF3::coeff(narg,arg);
-  //Also calls allocate internally
-  //Grows arrays to the right dimensions --> setflag, cutsq, cut, knot_spacing_type_2b,
-  //knot_spacing_2b, n2b_knots_array_size, n2b_coeff_array_size, setflag_3b,
-  //cut_3b, cut_3b_list, min_cut_3b, knot_spacing_type_3b, knot_spacing_3b,
-  //tot_interaction_count_3b, map_3b, n3b_knots_array_size, n3b_coeff_array_size,
-  //neighshort
-  //
-  //Also reads the pot_files_internally
-
-}
-
-template<class DeviceType>
-void PairUF3Kokkos<DeviceType>::allocate()
-{
-  if (!allocated) PairUF3::allocate();
-  int n = atom->ntypes;
-  memory->destroy(cutsq); //Why are we destroying cutsq? cutsq is allocated when
-  //PairUF3::coeff or PairUF3::allocate is called; in the next step when k_cutsq
-  //is created cutsq is set to point to the host array of k_cutsq
-  //memory->destroy(cut_3b);
-
-  memoryKK->create_kokkos(k_cutsq,cutsq,n+1,n+1,"pair:cutsq");
-  d_cutsq = k_cutsq.template view<DeviceType>(); //assignment; get the device
-  //view of k_cutsq and assign it to d_cutsq; in the header file we just
-  //decleared d_cutsq's type
-  memoryKK->create_kokkos(k_cut_3b,n+1,n+1,n+1,"threebody:cut");
-  memoryKK->create_kokkos(k_min_cut_3b,n+1,n+1,n+1,3,"threebody:cut");
-  d_cut_3b = k_cut_3b.template view<DeviceType>();
-  d_min_cut_3b = k_min_cut_3b.template view<DeviceType>();
-}
-
-
-/* ----------------------------------------------------------------------
-   init specific to this pair style
-------------------------------------------------------------------------- */
-
-template <class DeviceType> void PairUF3Kokkos<DeviceType>::init_style()
-{
-
-  PairUF3::init_style();
-
-  neighflag = lmp->kokkos->neighflag;
-
-  auto request = neighbor->find_request(this);
-  request->set_kokkos_host(std::is_same<DeviceType, LMPHostType>::value &&
-                           !std::is_same<DeviceType, LMPDeviceType>::value);
-  request->set_kokkos_device(std::is_same<DeviceType, LMPDeviceType>::value);
-
-  request->enable_full();
-  request->enable_ghost();
-}
-
-/* ----------------------------------------------------------------------
-   init list sets the pointer to full neighbour list requested in previous function
-------------------------------------------------------------------------- */
-
-template <class DeviceType>
-void PairUF3Kokkos<DeviceType>::init_list(int /*id*/, class NeighList *ptr)
-{
-  list = ptr;
-}
-
-/* ----------------------------------------------------------------------
-   init for one type pair i,j and corresponding j,i
-------------------------------------------------------------------------- */
-template <class DeviceType> double PairUF3Kokkos<DeviceType>::init_one(int i, int j)
-{
-  double cutone = PairUF3::init_one(i, j);
-
-  if (!coefficients_created) create_coefficients();
-
-  k_cutsq.h_view(i,j) = k_cutsq.h_view(j,i) = cutone*cutone; //Update the k_cutsq's
-  //host memory
-  k_cutsq.template modify<LMPHostType>(); //Record that k_cutsq's host memory has
-  //been modified
-
-  return cutone;
-}
-
-template <class DeviceType> void PairUF3Kokkos<DeviceType>::create_coefficients()
-{
-  const int num_of_elements = atom->ntypes;
-  coefficients_created = 1;
-
-  if (pot_3b) {
-    for (int i = 1; i < num_of_elements + 1; i++) {
-      for (int j = 1; j < num_of_elements + 1; j++) {
-        for (int k = 1; k < num_of_elements + 1; k++) {
-          k_cut_3b.h_view(i,j,k) = cut_3b[i][j][k];
-
-          // Notice the order of min_cut_3b[i][j][k]
-          //In min_cut_3b[i][j][k],
-          //min_cut_3b[i][j][k][0] is the knot_vector along jk,
-          //min_cut_3b[i][j][k][1] is the knot_vector along ik,
-          //min_cut_3b[i][j][k][2] is the knot_vector along ij,
-          //see pair_uf3.cpp for more details
-          k_min_cut_3b.h_view(i,j,k,0) = min_cut_3b[i][j][k][0];
-          k_min_cut_3b.h_view(i,j,k,1) = min_cut_3b[i][j][k][1];
-          k_min_cut_3b.h_view(i,j,k,2) = min_cut_3b[i][j][k][2];
-        }
-      }
-    }
-    k_cut_3b.template modify<LMPHostType>();
-    k_min_cut_3b.template modify<LMPHostType>();
-  }
-
-  //No allocation on device for --> setflag, cut, knot_spacing_type_2b,
-  //n2b_knot, n2b_coeff, n2b_knot[i], n2b_coeff[i], setflag_3b, cut_3b,
-  //cut_3b_list, min_cut_3b, knot_spacing_type_3b, cut_3b_list, n3b_knot_matrix,
-  //neighshort
-
-  //UFBS2b and UFBS3b are array of objects. Bad idea to use kokkos view(array)
-  //for it
-  create_2b_coefficients();
-  if (pot_3b) create_3b_coefficients();
-
-}
-
-template <class DeviceType> void PairUF3Kokkos<DeviceType>::create_2b_coefficients()
-{
-  const int num_of_elements = atom->ntypes;
-
-  // Setup interaction pair map
-  //TODO: Instead of using map2b and map3b use simple indexing
-  Kokkos::realloc(map2b, num_of_elements + 1, num_of_elements + 1);
-  auto map2b_view = Kokkos::create_mirror(map2b);
-
-  int interaction_count = 0;
-  for (int i = 1; i < num_of_elements + 1; i++) {
-    for (int j = i; j < num_of_elements + 1; j++) {
-      map2b_view(i, j) = interaction_count;
-      map2b_view(j, i) = interaction_count++;
-    }
-  }
-  Kokkos::deep_copy(map2b, map2b_view);
-
-  // Count max knots for array size
-
-  int max_knots = max_num_knots_2b;
-
-  // Copy coefficients to view
-
-  Kokkos::realloc(d_coefficients_2b, interaction_count, max_knots - 4);
-  auto d_coefficients_2b_view = Kokkos::create_mirror(d_coefficients_2b);
-
-  for (int i = 1; i < num_of_elements + 1; i++) {
-    for (int j = i; j < num_of_elements + 1; j++) {
-      for (int k = 0; k < max_num_coeff_2b; k++) {
-        d_coefficients_2b_view(map2b_view(i, j), k) = n2b_coeff_array[i][j][k];
-      }
-    }
-  }
-  Kokkos::deep_copy(d_coefficients_2b, d_coefficients_2b_view);
-
-  // Copy knots from array to view
-
-  Kokkos::realloc(d_n2b_knot, interaction_count, max_knots);
-  Kokkos::realloc(d_n2b_knot_spacings, interaction_count);
-  auto d_n2b_knot_view = Kokkos::create_mirror(d_n2b_knot);
-  auto d_n2b_knot_spacings_view = Kokkos::create_mirror(d_n2b_knot_spacings);
-
-  for (int i = 1; i < num_of_elements + 1; i++) {
-    for (int j = i; j < num_of_elements + 1; j++) {
-      for (int k = 0; k < max_num_knots_2b; k++) {
-        d_n2b_knot_view(map2b_view(i, j), k) = n2b_knots_array[i][j][k];
-      }
-      d_n2b_knot_spacings_view(map2b_view(i, j)) = n2b_knots_array[i][j][4] - n2b_knots_array[i][j][3];
-    }
-  }
-
-  Kokkos::deep_copy(d_n2b_knot, d_n2b_knot_view);
-  Kokkos::deep_copy(d_n2b_knot_spacings, d_n2b_knot_spacings_view);
-  // Set spline constants
-
-  Kokkos::realloc(constants_2b, interaction_count, max_knots - 4);
-  auto constants_2b_view = Kokkos::create_mirror(constants_2b);
-
-  for (int i = 1; i < num_of_elements + 1; i++) {
-    for (int j = i; j < num_of_elements + 1; j++) {
-      for (int l = 0; l < n2b_knots_array_size[i][j] - 4; l++) {
-        //n2b_knot[i][j].size() - 4; l++) {
-        auto c = get_constants(&n2b_knots_array[i][j][l], n2b_coeff_array[i][j][l]);
-        for (int k = 0; k < 16; k++)
-          constants_2b_view(map2b_view(i, j), l, k) = (std::isinf(c[k]) || std::isnan(c[k])) ? 0
-                                                                                             : c[k];
-      }
-    }
-  }
-  Kokkos::deep_copy(constants_2b, constants_2b_view);
-
-  Kokkos::realloc(dnconstants_2b, interaction_count, max_knots - 5);
-  auto dnconstants_2b_view = Kokkos::create_mirror(dnconstants_2b);
-
-  for (int i = 1; i < num_of_elements + 1; i++) {
-    for (int j = i; j < num_of_elements + 1; j++) {
-      for (int l = 0; l < n2b_knots_array_size[i][j] - 5; l++) {
-        double dntemp4 = 3 / (n2b_knots_array[i][j][l + 4] - n2b_knots_array[i][j][l + 1]);
-        double coeff = (n2b_coeff_array[i][j][l + 1] - n2b_coeff_array[i][j][l]) * dntemp4;
-        auto c = get_dnconstants(&n2b_knots_array[i][j][l + 1], coeff);
-        for (int k = 0; k < 9; k++)
-          dnconstants_2b_view(map2b_view(i, j), l, k) =
-              (std::isinf(c[k]) || std::isnan(c[k])) ? 0 : c[k];
-      }
-    }
-  }
-  Kokkos::deep_copy(dnconstants_2b, dnconstants_2b_view);
-}
-
-template <class DeviceType> void PairUF3Kokkos<DeviceType>::create_3b_coefficients()
-{
-  const int num_of_elements = atom->ntypes;
-  // Init interaction map for 3B
-
-  Kokkos::realloc(map3b, num_of_elements + 1, num_of_elements + 1, num_of_elements + 1);
-  auto map3b_view = Kokkos::create_mirror(map3b);
-
-  int interaction_count = 0;
-  for (int i = 1; i < num_of_elements + 1; i++) {
-    for (int j = 1; j < num_of_elements + 1; j++) {
-      for (int k = 1; k < num_of_elements + 1; k++) {
-        map3b_view(i, j, k) = interaction_count;
-        interaction_count++;
-      }
-    }
-  }
-  Kokkos::deep_copy(map3b, map3b_view);
-
-  // Count max knots for view
-
-  int max_knots = max_num_knots_3b;
-  //In n3b_knot_matrix[i][j][k],
-  //n3b_knot_matrix[i][j][k][0] is the knot_vector along jk,
-  //n3b_knot_matrix[i][j][k][1] is the knot_vector along ik,
-  //n3b_knot_matrix[i][j][k][2] is the knot_vector along ij,
-  //see pair_uf3.cpp for more details
-
-
-  // Init knot matrix view
-
-  Kokkos::realloc(d_n3b_knot_matrix, interaction_count, 3, max_knots);
-  Kokkos::realloc(d_n3b_knot_matrix_spacings, interaction_count, 3);
-  auto d_n3b_knot_matrix_view = Kokkos::create_mirror(d_n3b_knot_matrix);
-  auto d_n3b_knot_matrix_spacings_view = Kokkos::create_mirror(d_n3b_knot_matrix_spacings);
-
-  for (int i = 1; i < num_of_elements + 1; i++)
-    for (int j = 1; j < num_of_elements + 1; j++)
-      for (int k = 1; k < num_of_elements + 1; k++) {
-        for (int m = 0; m < n3b_knots_array_size[map_3b[i][j][k]][0]; m++)
-          d_n3b_knot_matrix_view(map3b_view(i, j, k), 0, m) =
-              n3b_knots_array[map_3b[i][j][k]][0][m];
-        for (int m = 0; m < n3b_knots_array_size[map_3b[i][j][k]][1]; m++)
-          d_n3b_knot_matrix_view(map3b_view(i, j, k), 1, m) =
-              n3b_knots_array[map_3b[i][j][k]][1][m];
-        for (int m = 0; m < n3b_knots_array_size[map_3b[i][j][k]][2]; m++)
-          d_n3b_knot_matrix_view(map3b_view(i, j, k), 2, m) =
-              n3b_knots_array[map_3b[i][j][k]][2][m];
-
-        d_n3b_knot_matrix_spacings_view(map3b_view(i, j, k),2) =
-            n3b_knots_array[map_3b[i][j][k]][2][4] - n3b_knots_array[map_3b[i][j][k]][2][3];
-
-        d_n3b_knot_matrix_spacings_view(map3b_view(i, j, k),1) =
-            n3b_knots_array[map_3b[i][j][k]][1][4] - n3b_knots_array[map_3b[i][j][k]][1][3];
-
-        d_n3b_knot_matrix_spacings_view(map3b_view(i, j, k),0) =
-            n3b_knots_array[map_3b[i][j][k]][0][4] - n3b_knots_array[map_3b[i][j][k]][0][3];
-      }
-  Kokkos::deep_copy(d_n3b_knot_matrix, d_n3b_knot_matrix_view);
-  Kokkos::deep_copy(d_n3b_knot_matrix_spacings, d_n3b_knot_matrix_spacings_view);
-
-  // Set knots spacings
-
-  Kokkos::realloc(d_n3b_knot_spacings, interaction_count, 3);
-  auto d_n3b_knot_spacings_view = Kokkos::create_mirror(d_n3b_knot_spacings);
-
-  for (int i = 1; i < num_of_elements + 1; i++) {
-    for (int j = 1; j < num_of_elements + 1; j++) {
-      for (int k = 1; k < num_of_elements + 1; k++) {
-        d_n3b_knot_spacings_view(map3b_view(i, j, k), 0) =
-            1 / (n3b_knots_array[map_3b[i][j][k]][0][5] - n3b_knots_array[map_3b[i][j][k]][0][4]);
-
-        d_n3b_knot_spacings_view(map3b_view(i, j, k), 1) =
-            1 / (n3b_knots_array[map_3b[i][j][k]][1][5] - n3b_knots_array[map_3b[i][j][k]][1][4]);
-
-        d_n3b_knot_spacings_view(map3b_view(i, j, k), 2) =
-            1 / (n3b_knots_array[map_3b[i][j][k]][2][5] - n3b_knots_array[map_3b[i][j][k]][2][4]);
-      }
-    }
-  }
-  Kokkos::deep_copy(d_n3b_knot_spacings, d_n3b_knot_spacings_view);
-
-  // Copy coefficients
-
-  Kokkos::realloc(d_coefficients_3b, interaction_count, max_knots - 4, max_knots - 4,
-                  max_knots - 4);
-  auto d_coefficients_3b_view = Kokkos::create_mirror(d_coefficients_3b);
-
-  for (int n = 1; n < num_of_elements + 1; n++) {
-    for (int m = 1; m < num_of_elements + 1; m++) {
-      for (int o = 1; o < num_of_elements + 1; o++) {
-        for (int i = 0; i < n3b_coeff_array_size[map_3b[n][m][o]][0]; i++) {
-          for (int j = 0; j < n3b_coeff_array_size[map_3b[n][m][o]][1]; j++) {
-            for (int k = 0; k < n3b_coeff_array_size[map_3b[n][m][o]][2]; k++) {
-              d_coefficients_3b_view(map3b_view(n, m, o), i, j, k) =
-                  n3b_coeff_array[map_3b[n][m][o]][i][j][k];
-            }
-          }
-        }
-      }
-    }
-  }
-  Kokkos::deep_copy(d_coefficients_3b, d_coefficients_3b_view);
-  //
-  // Create derivative coefficients
-
-  // TODO: Shrink size
-  Kokkos::realloc(d_dncoefficients_3b, interaction_count, 3, max_knots - 4, max_knots - 4,
-                  max_knots - 4);
-  auto d_dncoefficients_3b_view = Kokkos::create_mirror(d_dncoefficients_3b);
-
-  //Notice the order for d_dncoefficients_3b_view(map3b_view(n, m, o), X, i, j, k)
-  //d_dncoefficients_3b_view(map3b_view(n, m, o), 2, i, j, k) --> coeff for rjk
-  //d_dncoefficients_3b_view(map3b_view(n, m, o), 1, i, j, k) --> coeff for rik
-  //d_dncoefficients_3b_view(map3b_view(n, m, o), 0, i, j, k) --> coeff for rij
-  //
-  //This is because-
-  //In n3b_knot_matrix[i][j][k],
-  //n3b_knot_matrix[i][j][k][0] is the knot_vector along jk,
-  //n3b_knot_matrix[i][j][k][1] is the knot_vector along ik,
-  //n3b_knot_matrix[i][j][k][2] is the knot_vector along ij,
-  //see pair_uf3.cpp for more details
-
-  for (int n = 1; n < num_of_elements + 1; n++) {
-    for (int m = 1; m < num_of_elements + 1; m++) {
-      for (int o = 1; o < num_of_elements + 1; o++) {
-        int coeff_dim1 = n3b_coeff_array_size[map_3b[n][m][o]][0];
-        int coeff_dim2 = n3b_coeff_array_size[map_3b[n][m][o]][1];
-        int coeff_dim3 = n3b_coeff_array_size[map_3b[n][m][o]][2];
-        for (int i = 0; i < coeff_dim1; i++) {
-          for (int j = 0; j < coeff_dim2; j++) {
-            for (int k = 0; k < coeff_dim3; k++) {
-              F_FLOAT dntemp4 =
-                  3 / (n3b_knots_array[map_3b[n][m][o]][0][k + 4] - n3b_knots_array[map_3b[n][m][o]][0][k + 1]);
-
-              d_dncoefficients_3b_view(map3b_view(n, m, o), 2, i, j, k) =
-                  (n3b_coeff_array[map_3b[n][m][o]][i][j][k + 1] - n3b_coeff_array[map_3b[n][m][o]][i][j][k]) * dntemp4;
-            }
-          }
-        }
-
-        for (int i = 0; i < coeff_dim1; i++) {
-          std::vector<std::vector<F_FLOAT>> dncoeff_vect2;
-          for (int j = 0; j < coeff_dim2; j++) {
-            F_FLOAT dntemp4 =
-                3 / (n3b_knots_array[map_3b[n][m][o]][1][j + 4] - n3b_knots_array[map_3b[n][m][o]][1][j + 1]);
-
-            std::vector<F_FLOAT> dncoeff_vect;
-            for (int k = 0; k < coeff_dim3; k++) {
-              d_dncoefficients_3b_view(map3b_view(n, m, o), 1, i, j, k) =
-                  (n3b_coeff_array[map_3b[n][m][o]][i][j + 1][k] - n3b_coeff_array[map_3b[n][m][o]][i][j][k]) * dntemp4;
-            }
-          }
-        }
-
-        for (int i = 0; i < coeff_dim1; i++) {
-          F_FLOAT dntemp4 =
-              3 / (n3b_knots_array[map_3b[n][m][o]][2][i + 4] - n3b_knots_array[map_3b[n][m][o]][2][i + 1]);
-          for (int j = 0; j < coeff_dim2; j++) {
-            for (int k = 0; k < coeff_dim3; k++) {
-              d_dncoefficients_3b_view(map3b_view(n, m, o), 0, i, j, k) =
-                  (n3b_coeff_array[map_3b[n][m][o]][i + 1][j][k] - n3b_coeff_array[map_3b[n][m][o]][i][j][k]) * dntemp4;
-            }
-          }
-        }
-      }
-    }
-  }
-  Kokkos::deep_copy(d_dncoefficients_3b, d_dncoefficients_3b_view);
-
-  // Set spline constants
-
-  Kokkos::realloc(constants_3b, interaction_count, 3, max_knots - 4);
-  auto constants_3b_view = Kokkos::create_mirror(constants_3b);
-
-  //In n3b_knot_matrix[i][j][k],
-  //n3b_knot_matrix[i][j][k][0] is the knot_vector along jk,
-  //n3b_knot_matrix[i][j][k][1] is the knot_vector along ik,
-  //n3b_knot_matrix[i][j][k][2] is the knot_vector along ij,
-  //see pair_uf3.cpp for more details
-  for (int n = 1; n < num_of_elements + 1; n++) {
-    for (int m = 1; m < num_of_elements + 1; m++) {
-      for (int o = 1; o < num_of_elements + 1; o++) {
-        for (int l = 0; l < n3b_knots_array_size[map_3b[n][m][o]][2] - 4; l++) {
-          auto c = get_constants(&n3b_knots_array[map_3b[n][m][o]][2][l], 1);
-          for (int k = 0; k < 16; k++)
-            constants_3b_view(map3b_view(n, m, o), 0, l, k) =
-                (std::isinf(c[k]) || std::isnan(c[k])) ? 0 : c[k];
-        }
-        for (int l = 0; l < n3b_knots_array_size[map_3b[n][m][o]][1] - 4; l++) {
-          auto c = get_constants(&n3b_knots_array[map_3b[n][m][o]][1][l], 1);
-          for (int k = 0; k < 16; k++)
-            constants_3b_view(map3b_view(n, m, o), 1, l, k) =
-                (std::isinf(c[k]) || std::isnan(c[k])) ? 0 : c[k];
-        }
-        for (int l = 0; l < n3b_knots_array_size[map_3b[n][m][o]][0] -4; l++) {
-          auto c = get_constants(&n3b_knots_array[map_3b[n][m][o]][0][l], 1);
-          for (int k = 0; k < 16; k++)
-            constants_3b_view(map3b_view(n, m, o), 2, l, k) =
-                (std::isinf(c[k]) || std::isnan(c[k])) ? 0 : c[k];
-        }
-      }
-    }
-  }
-  Kokkos::deep_copy(constants_3b, constants_3b_view);
-
-  Kokkos::realloc(dnconstants_3b, interaction_count, 3, max_knots - 6);
-  auto dnconstants_3b_view = Kokkos::create_mirror(dnconstants_3b);
-
-  for (int n = 1; n < num_of_elements + 1; n++) {
-    for (int m = 1; m < num_of_elements + 1; m++) {
-      for (int o = 1; o < num_of_elements + 1; o++) {
-        for (int l = 1; l < n3b_knots_array_size[map_3b[n][m][o]][2] - 5; l++) {
-          auto c = get_dnconstants(&n3b_knots_array[map_3b[n][m][o]][2][l], 1);
-          for (int k = 0; k < 9; k++)
-            dnconstants_3b_view(map3b_view(n, m, o), 0, l - 1, k) =
-                (std::isinf(c[k]) || std::isnan(c[k])) ? 0 : c[k];
-        }
-        for (int l = 1; l < n3b_knots_array_size[map_3b[n][m][o]][1] - 5; l++) {
-          auto c = get_dnconstants(&n3b_knots_array[map_3b[n][m][o]][1][l], 1);
-          for (int k = 0; k < 9; k++)
-            dnconstants_3b_view(map3b_view(n, m, o), 1, l - 1, k) =
-                (std::isinf(c[k]) || std::isnan(c[k])) ? 0 : c[k];
-        }
-        for (int l = 1; l < n3b_knots_array_size[map_3b[n][m][o]][0] - 5; l++) {
-          auto c = get_dnconstants(&n3b_knots_array[map_3b[n][m][o]][0][l], 1);
-          for (int k = 0; k < 9; k++)
-            dnconstants_3b_view(map3b_view(n, m, o), 2, l - 1, k) =
-                (std::isinf(c[k]) || std::isnan(c[k])) ? 0 : c[k];
-        }
-      }
-    }
-  }
-  Kokkos::deep_copy(dnconstants_3b, dnconstants_3b_view);
-}
-
-template <class DeviceType>
-template <int EVFLAG>
-KOKKOS_INLINE_FUNCTION void PairUF3Kokkos<DeviceType>::twobody(const int itype, const int jtype,
-                                                               const F_FLOAT r, F_FLOAT &evdwl,
-                                                               F_FLOAT &fpair) const
-{
-
-  // Find knot starting position
-  int interaction_id = map2b(itype, jtype);
-  int start_index = 3;
-  while (r > d_n2b_knot(interaction_id, start_index + 1)) start_index++;
-  //int start_index = 3+(int)((r-d_n2b_knot(interaction_id,0))/d_n2b_knot_spacings(interaction_id));
-
-  F_FLOAT r_values[4];
-  r_values[0] = 1;
-  r_values[1] = r;
-  r_values[2] = r_values[1] * r_values[1];
-
-  if (EVFLAG) {
-    r_values[3] = r_values[2] * r_values[1];
-    // Calculate energy
-    evdwl = constants_2b(interaction_id, start_index, 0);
-    evdwl += r_values[1] * constants_2b(interaction_id, start_index, 1);
-    evdwl += r_values[2] * constants_2b(interaction_id, start_index, 2);
-    evdwl += r_values[3] * constants_2b(interaction_id, start_index, 3);
-    evdwl += constants_2b(interaction_id, start_index - 1, 4);
-    evdwl += r_values[1] * constants_2b(interaction_id, start_index - 1, 5);
-    evdwl += r_values[2] * constants_2b(interaction_id, start_index - 1, 6);
-    evdwl += r_values[3] * constants_2b(interaction_id, start_index - 1, 7);
-    evdwl += constants_2b(interaction_id, start_index - 2, 8);
-    evdwl += r_values[1] * constants_2b(interaction_id, start_index - 2, 9);
-    evdwl += r_values[2] * constants_2b(interaction_id, start_index - 2, 10);
-    evdwl += r_values[3] * constants_2b(interaction_id, start_index - 2, 11);
-    evdwl += constants_2b(interaction_id, start_index - 3, 12);
-    evdwl += r_values[1] * constants_2b(interaction_id, start_index - 3, 13);
-    evdwl += r_values[2] * constants_2b(interaction_id, start_index - 3, 14);
-    evdwl += r_values[3] * constants_2b(interaction_id, start_index - 3, 15);
-  }
-
-  // Calculate force
-  fpair = dnconstants_2b(interaction_id, start_index - 1, 0);
-  fpair += r_values[1] * dnconstants_2b(interaction_id, start_index - 1, 1);
-  fpair += r_values[2] * dnconstants_2b(interaction_id, start_index - 1, 2);
-  fpair += dnconstants_2b(interaction_id, start_index - 2, 3);
-  fpair += r_values[1] * dnconstants_2b(interaction_id, start_index - 2, 4);
-  fpair += r_values[2] * dnconstants_2b(interaction_id, start_index - 2, 5);
-  fpair += dnconstants_2b(interaction_id, start_index - 3, 6);
-  fpair += r_values[1] * dnconstants_2b(interaction_id, start_index - 3, 7);
-  fpair += r_values[2] * dnconstants_2b(interaction_id, start_index - 3, 8);
-}
-
-template <class DeviceType>
-template <int EVFLAG>
-KOKKOS_INLINE_FUNCTION void PairUF3Kokkos<DeviceType>::threebody(
-    const int itype, const int jtype, const int ktype, const F_FLOAT value_rij,
-    const F_FLOAT value_rik, const F_FLOAT value_rjk, F_FLOAT &evdwl, F_FLOAT (&fforce)[3]) const
-{
-  evdwl = 0;
-  fforce[0] = 0;
-  fforce[1] = 0;
-  fforce[2] = 0;
-
-  F_FLOAT evals[3][4];
-  F_FLOAT dnevals[3][4];
-  int start_indices[3];
-  F_FLOAT r[3] = {value_rij, value_rik, value_rjk};
-  int interaction_id = map3b(itype, jtype, ktype);
-
-  auto coefficients =
-      Kokkos::subview(d_coefficients_3b, interaction_id, Kokkos::ALL, Kokkos::ALL, Kokkos::ALL);
-  auto dncoefficients = Kokkos::subview(d_dncoefficients_3b, interaction_id, Kokkos::ALL,
-                                        Kokkos::ALL, Kokkos::ALL, Kokkos::ALL);
-  //Notice the 2-d in d_n3b_knot_matrix
-  //
-  //In d_n3b_knot_matrix[i][j][k],
-  //d_n3b_knot_matrix[i][j][k][0] is the knot_vector along jk,
-  //d_n3b_knot_matrix[i][j][k][1] is the knot_vector along ik,
-  //d_n3b_knot_matrix[i][j][k][2] is the knot_vector along ij,
-  //
-  //and r[0] = rij, r[1] = rik and r[2] = rjk
-  //see n3b_knot_matrix and pair_uf3.cpp for more details
-  for (int d = 0; d < 3; d++) {
-    start_indices[d] = 3;
-    while (r[d] > d_n3b_knot_matrix(interaction_id, 2-d, start_indices[d] + 1)) start_indices[d]++;
-    //start_indices[d] = 3+(int)((r[d]-d_n3b_knot_matrix(interaction_id, 2-d, 0))/d_n3b_knot_matrix_spacings(interaction_id, 2-d));
-
-    F_FLOAT r_values[4];
-    r_values[0] = 1;
-    r_values[1] = r[d];
-    r_values[2] = r_values[1] * r_values[1];
-
-    r_values[3] = r_values[2] * r_values[1];
-
-    // Calculate energy
-    evals[d][0] = constants_3b(interaction_id, d, start_indices[d], 0);
-    evals[d][0] += r_values[1] * constants_3b(interaction_id, d, start_indices[d], 1);
-    evals[d][0] += r_values[2] * constants_3b(interaction_id, d, start_indices[d], 2);
-    evals[d][0] += r_values[3] * constants_3b(interaction_id, d, start_indices[d], 3);
-    evals[d][1] = constants_3b(interaction_id, d, start_indices[d] - 1, 4);
-    evals[d][1] += r_values[1] * constants_3b(interaction_id, d, start_indices[d] - 1, 5);
-    evals[d][1] += r_values[2] * constants_3b(interaction_id, d, start_indices[d] - 1, 6);
-    evals[d][1] += r_values[3] * constants_3b(interaction_id, d, start_indices[d] - 1, 7);
-    evals[d][2] = constants_3b(interaction_id, d, start_indices[d] - 2, 8);
-    evals[d][2] += r_values[1] * constants_3b(interaction_id, d, start_indices[d] - 2, 9);
-    evals[d][2] += r_values[2] * constants_3b(interaction_id, d, start_indices[d] - 2, 10);
-    evals[d][2] += r_values[3] * constants_3b(interaction_id, d, start_indices[d] - 2, 11);
-    evals[d][3] = constants_3b(interaction_id, d, start_indices[d] - 3, 12);
-    evals[d][3] += r_values[1] * constants_3b(interaction_id, d, start_indices[d] - 3, 13);
-    evals[d][3] += r_values[2] * constants_3b(interaction_id, d, start_indices[d] - 3, 14);
-    evals[d][3] += r_values[3] * constants_3b(interaction_id, d, start_indices[d] - 3, 15);
-
-    dnevals[d][0] = dnconstants_3b(interaction_id, d, start_indices[d] - 1, 0);
-    dnevals[d][0] += r_values[1] * dnconstants_3b(interaction_id, d, start_indices[d] - 1, 1);
-    dnevals[d][0] += r_values[2] * dnconstants_3b(interaction_id, d, start_indices[d] - 1, 2);
-    dnevals[d][1] = dnconstants_3b(interaction_id, d, start_indices[d] - 2, 3);
-    dnevals[d][1] += r_values[1] * dnconstants_3b(interaction_id, d, start_indices[d] - 2, 4);
-    dnevals[d][1] += r_values[2] * dnconstants_3b(interaction_id, d, start_indices[d] - 2, 5);
-    dnevals[d][2] = dnconstants_3b(interaction_id, d, start_indices[d] - 3, 6);
-    dnevals[d][2] += r_values[1] * dnconstants_3b(interaction_id, d, start_indices[d] - 3, 7);
-    dnevals[d][2] += r_values[2] * dnconstants_3b(interaction_id, d, start_indices[d] - 3, 8);
-    dnevals[d][3] = 0;
-  }
-
-  if (EVFLAG) {
-    for (int i = 0; i < 4; i++) {
-      for (int j = 0; j < 4; j++) {
-        for (int k = 0; k < 4; k++) {
-          evdwl += coefficients(start_indices[0] - i, start_indices[1] - j, start_indices[2] - k) *
-              evals[0][i] * evals[1][j] * evals[2][k];
-        }
-      }
-    }
-  }
-
-  for (int i = 0; i < 3; i++) {
-    for (int j = 0; j < 4; j++) {
-      for (int k = 0; k < 4; k++) {
-        fforce[0] += dncoefficients(0, start_indices[0] - 3 + i, start_indices[1] - 3 + j,
-                                    start_indices[2] - 3 + k) *
-            dnevals[0][2 - i] * evals[1][3 - j] * evals[2][3 - k];
-      }
-    }
-  }
-
-  for (int i = 0; i < 4; i++) {
-    for (int j = 0; j < 3; j++) {
-      for (int k = 0; k < 4; k++) {
-        fforce[1] += dncoefficients(1, start_indices[0] - 3 + i, start_indices[1] - 3 + j,
-                                    start_indices[2] - 3 + k) *
-            evals[0][3 - i] * dnevals[1][2 - j] * evals[2][3 - k];
-      }
-    }
-  }
-
-  for (int i = 0; i < 4; i++) {
-    for (int j = 0; j < 4; j++) {
-      for (int k = 0; k < 3; k++) {
-        fforce[2] += dncoefficients(2, start_indices[0] - 3 + i, start_indices[1] - 3 + j,
-                                    start_indices[2] - 3 + k) *
-            evals[0][3 - i] * evals[1][3 - j] * dnevals[2][2 - k];
-      }
-    }
-  }
-}
-
-template <class DeviceType> void PairUF3Kokkos<DeviceType>::compute(int eflag_in, int vflag_in)
-{
-  eflag = eflag_in;
-  vflag = vflag_in;
-
-  if (neighflag == FULL) no_virial_fdotr_compute = 1;
-
-  ev_init(eflag, vflag, 0);
-
-  // reallocate per-atom arrays if necessary
-
-  if (eflag_atom) {
-    memoryKK->destroy_kokkos(k_eatom, eatom);
-    memoryKK->create_kokkos(k_eatom, eatom, maxeatom, "pair:eatom");
-    d_eatom = k_eatom.view<DeviceType>();
-  }
-  if (vflag_atom) {
-    memoryKK->destroy_kokkos(k_vatom, vatom);
-    memoryKK->create_kokkos(k_vatom, vatom, maxvatom, "pair:vatom");
-    d_vatom = k_vatom.view<DeviceType>();
-  }
-
-  atomKK->sync(execution_space, datamask_read);
-  if (eflag || vflag) atomKK->modified(execution_space,datamask_modify);
-  else atomKK->modified(execution_space,F_MASK);
-
-  x = atomKK->k_x.template view<DeviceType>();
-  f = atomKK->k_f.template view<DeviceType>();
-  tag = atomKK->k_tag.template view<DeviceType>();
-  type = atomKK->k_type.template view<DeviceType>();
-  nlocal = atom->nlocal;
-  newton_pair = force->newton_pair;
-  nall = atom->nlocal + atom->nghost;
-  k_cutsq.template sync<DeviceType>(); //Sync the device memory of k_cutsq with
-  //the array from the host memory; this updates d_cutsq also
-  k_cut_3b.template sync<DeviceType>();
-  k_min_cut_3b.template sync<DeviceType>();
-
-  inum = list->inum;
-  const int ignum = inum + list->gnum;
-  NeighListKokkos<DeviceType> *k_list = static_cast<NeighListKokkos<DeviceType> *>(list);
-  d_ilist = k_list->d_ilist;
-  d_numneigh = k_list->d_numneigh;
-  d_neighbors = k_list->d_neighbors;
-
-  copymode = 1;
-
-  escatter = ScatterEType(d_eatom);
-  fscatter = ScatterFType(f);
-  vscatter = ScatterVType(d_vatom);
-  //cvscatter = ScatterCVType(d_cvatom);
-
-  EV_FLOAT ev;
-  EV_FLOAT ev_all;
-
-  // build short neighbor list
-
-  int max_neighs = d_neighbors.extent(1);
-
-  if (((int)d_neighbors_short.extent(1) != max_neighs) ||
-          ((int)d_neighbors_short.extent(0) != ignum)) {
-    d_neighbors_short = Kokkos::View<int **, DeviceType>("UF3::neighbors_short", ignum, max_neighs);
-  }
-  if (d_numneigh_short.extent(0) != ignum)
-    d_numneigh_short = Kokkos::View<int *, DeviceType>("UF3::numneighs_short", ignum);
-  Kokkos::parallel_for(
-      Kokkos::RangePolicy<DeviceType, TagPairUF3ComputeShortNeigh>(0, ignum), *this);
-
-  // loop over neighbor list of my atoms
-
-  if (evflag) {
-    Kokkos::parallel_reduce(
-        Kokkos::RangePolicy<DeviceType, TagPairUF3ComputeFullA<FULL, 1>>(0, inum), *this, ev);
-  }
-  else{
-    Kokkos::parallel_for(
-        Kokkos::RangePolicy<DeviceType, TagPairUF3ComputeFullA<FULL, 0>>(0, inum), *this);
-  }
-  ev_all += ev;
-
-  Kokkos::Experimental::contribute(d_eatom, escatter);
-  Kokkos::Experimental::contribute(d_vatom, vscatter);
-  //Kokkos::Experimental::contribute(d_cvatom, cvscatter);
-  Kokkos::Experimental::contribute(f, fscatter);
-
-  if (eflag_global) eng_vdwl += ev_all.evdwl;
-  if (vflag_global) {
-    virial[0] += ev_all.v[0];
-    virial[1] += ev_all.v[1];
-    virial[2] += ev_all.v[2];
-    virial[3] += ev_all.v[3];
-    virial[4] += ev_all.v[4];
-    virial[5] += ev_all.v[5];
-  }
-
-  if (eflag_atom) {
-    k_eatom.template modify<DeviceType>();
-    k_eatom.template sync<LMPHostType>();
-  }
-
-  if (vflag_atom) {
-    k_vatom.template modify<DeviceType>();
-    k_vatom.template sync<LMPHostType>();
-  }
-
-  if (cvflag_atom) {
-    //k_cvatom.template modify<DeviceType>();
-    //k_cvatom.template sync<LMPHostType>();
-  }
-
-  if (vflag_fdotr) pair_virial_fdotr_compute(this);
-
-  copymode = 0;
-}
-
-/* ---------------------------------------------------------------------- */
-
-template <class DeviceType>
-KOKKOS_INLINE_FUNCTION void PairUF3Kokkos<DeviceType>::operator()(TagPairUF3ComputeShortNeigh,
-                                                                  const int &ii) const
-{
-  const int i = d_ilist[ii];
-  const X_FLOAT xtmp = x(i, 0);
-  const X_FLOAT ytmp = x(i, 1);
-  const X_FLOAT ztmp = x(i, 2);
-
-  const int jnum = d_numneigh[i];
-  int inside = 0;
-  for (int jj = 0; jj < jnum; jj++) {
-    int j = d_neighbors(i, jj);
-    j &= NEIGHMASK;
-
-    const X_FLOAT delx = xtmp - x(j, 0);
-    const X_FLOAT dely = ytmp - x(j, 1);
-    const X_FLOAT delz = ztmp - x(j, 2);
-    const F_FLOAT rsq = delx * delx + dely * dely + delz * delz;
-
-    const int itype = type[i];
-    const int jtype = type[j];
-
-    if (rsq <= d_cutsq(itype, jtype)) {
-      d_neighbors_short(i, inside) = j;
-      inside++;
-    }
-  }
-  d_numneigh_short(i) = inside;
-}
-
-/* ---------------------------------------------------------------------- */
-
-template <class DeviceType>
-template <int NEIGHFLAG, int EVFLAG>
-KOKKOS_INLINE_FUNCTION void
-PairUF3Kokkos<DeviceType>::operator()(TagPairUF3ComputeFullA<NEIGHFLAG, EVFLAG>, const int &ii,
-                                      EV_FLOAT &ev) const
-{
-  // The f array is duplicated for OpenMP, atomic for CUDA, and neither for Serial
-
-  auto v_f = vscatter.access();
-  auto a_f = fscatter.access();
-  auto a_cvatom = cvscatter.access();
-
-  F_FLOAT del_rji[3], del_rki[3], del_rkj[3], triangle_eval[3];
-  F_FLOAT fij[3], fik[3], fjk[3];
-  F_FLOAT fji[3], fki[3], fkj[3];
-  F_FLOAT Fj[3], Fk[3];
-  F_FLOAT evdwl = 0, evdwl3 = 0;
-  F_FLOAT fpair = 0;
-
-  const int i = d_ilist[ii];
-  const int itype = type[i];
-  const X_FLOAT xtmp = x(i, 0);
-  const X_FLOAT ytmp = x(i, 1);
-  const X_FLOAT ztmp = x(i, 2);
-
-  // two-body interactions
-
-  const int jnum = d_numneigh_short[i];
-
-  F_FLOAT fxtmpi = 0.0;
-  F_FLOAT fytmpi = 0.0;
-  F_FLOAT fztmpi = 0.0;
-
-  for (int jj = 0; jj < jnum; jj++) {
-    int j = d_neighbors_short(i, jj);
-    j &= NEIGHMASK;
-    const int jtype = type[j];
-
-    const X_FLOAT delx = xtmp - x(j, 0);
-    const X_FLOAT dely = ytmp - x(j, 1);
-    const X_FLOAT delz = ztmp - x(j, 2);
-    const F_FLOAT rsq = delx * delx + dely * dely + delz * delz;
-
-    if (rsq >= d_cutsq(itype, jtype)) continue;
-
-    const F_FLOAT rij = sqrt(rsq);
-    this->template twobody<EVFLAG>(itype, jtype, rij, evdwl, fpair);
-
-    fpair = -fpair / rij;
-
-    fxtmpi += delx * fpair;
-    fytmpi += dely * fpair;
-    fztmpi += delz * fpair;
-    a_f(j, 0) -= delx * fpair;
-    a_f(j, 1) -= dely * fpair;
-    a_f(j, 2) -= delz * fpair;
-
-    if (EVFLAG) {
-      if (eflag) ev.evdwl += evdwl;
-      if (vflag_either || eflag_atom)
-        this->template ev_tally<NEIGHFLAG>(ev, i, j, evdwl, fpair, delx, dely, delz);
-    }
-  }
-
-  // 3-body interaction
-  // jth atom
-  const int jnumm1 = jnum - 1;
-  for (int jj = 0; jj < jnumm1; jj++) {
-    int j = d_neighbors_short(i, jj);
-    j &= NEIGHMASK;
-    const int jtype = type[j];
-    del_rji[0] = x(j, 0) - xtmp;
-    del_rji[1] = x(j, 1) - ytmp;
-    del_rji[2] = x(j, 2) - ztmp;
-    F_FLOAT rij = sqrt(del_rji[0] * del_rji[0] + del_rji[1] * del_rji[1] + del_rji[2] * del_rji[2]);
-
-    F_FLOAT fxtmpj = 0.0;
-    F_FLOAT fytmpj = 0.0;
-    F_FLOAT fztmpj = 0.0;
-
-    for (int kk = jj + 1; kk < jnum; kk++) {
-      int k = d_neighbors_short(i, kk);
-      k &= NEIGHMASK;
-      const int ktype = type[k];
-
-      // Notice the order of d_min_cut_3b[i][j][k]
-      //In d_min_cut_3b[i][j][k],
-      //d_min_cut_3b[i][j][k][0] is the knot_vector along jk,
-      //d_min_cut_3b[i][j][k][1] is the knot_vector along ik,
-      //d_min_cut_3b[i][j][k][2] is the knot_vector along ij,
-      //see pair_uf3.cpp for more details
-      if (rij < d_min_cut_3b(itype, jtype, ktype, 2)) continue;
-      if (rij > d_cut_3b(itype, jtype, ktype)) continue;
-
-      del_rki[0] = x(k, 0) - xtmp;
-      del_rki[1] = x(k, 1) - ytmp;
-      del_rki[2] = x(k, 2) - ztmp;
-      F_FLOAT rik =
-          sqrt(del_rki[0] * del_rki[0] + del_rki[1] * del_rki[1] + del_rki[2] * del_rki[2]);
-
-      if (rik < d_min_cut_3b(itype, jtype, ktype, 1)) continue;
-      if (rik > d_cut_3b(itype, ktype, jtype)) continue;
-
-      del_rkj[0] = x(k, 0) - x(j, 0);
-      del_rkj[1] = x(k, 1) - x(j, 1);
-      del_rkj[2] = x(k, 2) - x(j, 2);
-      F_FLOAT rjk =
-          sqrt(del_rkj[0] * del_rkj[0] + del_rkj[1] * del_rkj[1] + del_rkj[2] * del_rkj[2]);
-      if (rjk < d_min_cut_3b(itype, jtype, ktype, 0)) continue;
-      this->template threebody<EVFLAG>(itype, jtype, ktype, rij, rik, rjk, evdwl3, triangle_eval);
-
-      fij[0] = *(triangle_eval + 0) * (del_rji[0] / rij);
-      fji[0] = -fij[0];
-      fik[0] = *(triangle_eval + 1) * (del_rki[0] / rik);
-      fki[0] = -fik[0];
-      fjk[0] = *(triangle_eval + 2) * (del_rkj[0] / rjk);
-      fkj[0] = -fjk[0];
-
-      fij[1] = *(triangle_eval + 0) * (del_rji[1] / rij);
-      fji[1] = -fij[1];
-      fik[1] = *(triangle_eval + 1) * (del_rki[1] / rik);
-      fki[1] = -fik[1];
-      fjk[1] = *(triangle_eval + 2) * (del_rkj[1] / rjk);
-      fkj[1] = -fjk[1];
-
-      fij[2] = *(triangle_eval + 0) * (del_rji[2] / rij);
-      fji[2] = -fij[2];
-      fik[2] = *(triangle_eval + 1) * (del_rki[2] / rik);
-      fki[2] = -fik[2];
-      fjk[2] = *(triangle_eval + 2) * (del_rkj[2] / rjk);
-      fkj[2] = -fjk[2];
-
-      Fj[0] = fji[0] + fjk[0];
-      Fj[1] = fji[1] + fjk[1];
-      Fj[2] = fji[2] + fjk[2];
-
-      Fk[0] = fki[0] + fkj[0];
-      Fk[1] = fki[1] + fkj[1];
-      Fk[2] = fki[2] + fkj[2];
-
-      fxtmpi += (fij[0] + fik[0]);
-      fytmpi += (fij[1] + fik[1]);
-      fztmpi += (fij[2] + fik[2]);
-      fxtmpj += Fj[0];
-      fytmpj += Fj[1];
-      fztmpj += Fj[2];
-      a_f(k, 0) += Fk[0];
-      a_f(k, 1) += Fk[1];
-      a_f(k, 2) += Fk[2];
-
-      if (EVFLAG) {
-        if (eflag) { ev.evdwl += evdwl3; }
-        if (vflag_either || eflag_atom) {
-          this->template ev_tally3<NEIGHFLAG>(ev, i, j, k, evdwl3, 0.0, Fj, Fk, del_rji, del_rki);
-          if (cvflag_atom) {
-
-            F_FLOAT ric[3];
-            ric[0] = THIRD * (-del_rji[0] - del_rki[0]);
-            ric[1] = THIRD * (-del_rji[1] - del_rki[1]);
-            ric[2] = THIRD * (-del_rji[2] - del_rki[2]);
-            a_cvatom(i, 0) += ric[0] * (-Fj[0] - Fk[0]);
-            a_cvatom(i, 1) += ric[1] * (-Fj[1] - Fk[1]);
-            a_cvatom(i, 2) += ric[2] * (-Fj[2] - Fk[2]);
-            a_cvatom(i, 3) += ric[0] * (-Fj[1] - Fk[1]);
-            a_cvatom(i, 4) += ric[0] * (-Fj[2] - Fk[2]);
-            a_cvatom(i, 5) += ric[1] * (-Fj[2] - Fk[2]);
-            a_cvatom(i, 6) += ric[1] * (-Fj[0] - Fk[0]);
-            a_cvatom(i, 7) += ric[2] * (-Fj[0] - Fk[0]);
-            a_cvatom(i, 8) += ric[2] * (-Fj[1] - Fk[1]);
-
-            double rjc[3];
-            rjc[0] = THIRD * (del_rji[0] - del_rkj[0]);
-            rjc[1] = THIRD * (del_rji[1] - del_rkj[1]);
-            rjc[2] = THIRD * (del_rji[2] - del_rkj[2]);
-
-            a_cvatom(j, 0) += rjc[0] * Fj[0];
-            a_cvatom(j, 1) += rjc[1] * Fj[1];
-            a_cvatom(j, 2) += rjc[2] * Fj[2];
-            a_cvatom(j, 3) += rjc[0] * Fj[1];
-            a_cvatom(j, 4) += rjc[0] * Fj[2];
-            a_cvatom(j, 5) += rjc[1] * Fj[2];
-            a_cvatom(j, 6) += rjc[1] * Fj[0];
-            a_cvatom(j, 7) += rjc[2] * Fj[0];
-            a_cvatom(j, 8) += rjc[2] * Fj[1];
-
-            double rkc[3];
-            rkc[0] = THIRD * (del_rki[0] + del_rkj[0]);
-            rkc[1] = THIRD * (del_rki[1] + del_rkj[1]);
-            rkc[2] = THIRD * (del_rki[2] + del_rkj[2]);
-
-            a_cvatom(k, 0) += rkc[0] * Fk[0];
-            a_cvatom(k, 1) += rkc[1] * Fk[1];
-            a_cvatom(k, 2) += rkc[2] * Fk[2];
-            a_cvatom(k, 3) += rkc[0] * Fk[1];
-            a_cvatom(k, 4) += rkc[0] * Fk[2];
-            a_cvatom(k, 5) += rkc[1] * Fk[2];
-            a_cvatom(k, 6) += rkc[1] * Fk[0];
-            a_cvatom(k, 7) += rkc[2] * Fk[0];
-            a_cvatom(k, 8) += rkc[2] * Fk[1];
-          }
-        }
-      }
-    }
-    a_f(j, 0) += fxtmpj;
-    a_f(j, 1) += fytmpj;
-    a_f(j, 2) += fztmpj;
-  }
-
-  a_f(i, 0) += fxtmpi;
-  a_f(i, 1) += fytmpi;
-  a_f(i, 2) += fztmpi;
-}
-
-template <class DeviceType>
-template <int NEIGHFLAG, int EVFLAG>
-KOKKOS_INLINE_FUNCTION void
-PairUF3Kokkos<DeviceType>::operator()(TagPairUF3ComputeFullA<NEIGHFLAG, EVFLAG>,
-                                      const int &ii) const
-{
-  EV_FLOAT ev;
-  this->template operator()<NEIGHFLAG, EVFLAG>(TagPairUF3ComputeFullA<NEIGHFLAG, EVFLAG>(), ii, ev);
-}
-
-/* ---------------------------------------------------------------------- */
-
-template <class DeviceType>
-template <int NEIGHFLAG>
-KOKKOS_INLINE_FUNCTION void
-PairUF3Kokkos<DeviceType>::ev_tally(EV_FLOAT &ev, const int &i, const int &j, const F_FLOAT &epair,
-                                    const F_FLOAT &fpair, const F_FLOAT &delx, const F_FLOAT &dely,
-                                    const F_FLOAT &delz) const
-{
-
-  // The eatom and vatom arrays are duplicated for OpenMP, atomic for CUDA,
-  // and neither for Serial
-
-  auto a_eatom = escatter.access();
-  auto a_vatom = vscatter.access();
-  auto a_cvatom = cvscatter.access();
-
-  if (eflag_atom) {
-    const E_FLOAT epairhalf = 0.5 * epair;
-    a_eatom[i] += epairhalf;
-    a_eatom[j] += epairhalf;
-  }
-
-  if (vflag_either) {
-    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;
-
-    if (vflag_global) {
-      ev.v[0] += v0;
-      ev.v[1] += v1;
-      ev.v[2] += v2;
-      ev.v[3] += v3;
-      ev.v[4] += v4;
-      ev.v[5] += v5;
-    }
-
-    if (vflag_atom) {
-      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;
-
-      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;
-    }
-
-    if (cvflag_atom) {
-      a_cvatom(i, 0) += 0.5 * v0;
-      a_cvatom(i, 1) += 0.5 * v1;
-      a_cvatom(i, 2) += 0.5 * v2;
-      a_cvatom(i, 3) += 0.5 * v3;
-      a_cvatom(i, 4) += 0.5 * v4;
-      a_cvatom(i, 5) += 0.5 * v5;
-      a_cvatom(i, 6) += 0.5 * v3;
-      a_cvatom(i, 7) += 0.5 * v4;
-      a_cvatom(i, 8) += 0.5 * v5;
-      a_cvatom(j, 0) += 0.5 * v0;
-      a_cvatom(j, 1) += 0.5 * v1;
-      a_cvatom(j, 2) += 0.5 * v2;
-      a_cvatom(j, 3) += 0.5 * v3;
-      a_cvatom(j, 4) += 0.5 * v4;
-      a_cvatom(j, 5) += 0.5 * v5;
-      a_cvatom(j, 6) += 0.5 * v3;
-      a_cvatom(j, 7) += 0.5 * v4;
-      a_cvatom(j, 8) += 0.5 * v5;
-    }
-  }
-}
-
-/* ----------------------------------------------------------------------
-   tally eng_vdwl and virial into global and per-atom accumulators
-   called by SW and hbond potentials, newton_pair is always on
-   virial = riFi + rjFj + rkFk = (rj-ri) Fj + (rk-ri) Fk = drji*fj + drki*fk
- ------------------------------------------------------------------------- */
-
-template <class DeviceType>
-template <int NEIGHFLAG>
-KOKKOS_INLINE_FUNCTION void
-PairUF3Kokkos<DeviceType>::ev_tally3(EV_FLOAT &ev, const int &i, const int &j, int &k,
-                                     const F_FLOAT &evdwl, const F_FLOAT &ecoul, F_FLOAT *fj,
-                                     F_FLOAT *fk, F_FLOAT *drji, F_FLOAT *drki) const
-{
-  F_FLOAT epairthird, v[6];
-
-  // The eatom and vatom arrays are duplicated for OpenMP, atomic for CUDA,
-  // and neither for Serial
-
-  auto a_eatom = escatter.access();
-  auto a_vatom = vscatter.access();
-
-  if (eflag_atom) {
-    epairthird = THIRD * (evdwl + ecoul);
-    a_eatom[i] += epairthird;
-    a_eatom[j] += epairthird;
-    a_eatom[k] += epairthird;
-  }
-
-  if (vflag_either) {
-    v[0] = drji[0] * fj[0] + drki[0] * fk[0];
-    v[1] = drji[1] * fj[1] + drki[1] * fk[1];
-    v[2] = drji[2] * fj[2] + drki[2] * fk[2];
-    v[3] = drji[0] * fj[1] + drki[0] * fk[1];
-    v[4] = drji[0] * fj[2] + drki[0] * fk[2];
-    v[5] = drji[1] * fj[2] + drki[1] * fk[2];
-
-    if (vflag_global) {
-      ev.v[0] += v[0];
-      ev.v[1] += v[1];
-      ev.v[2] += v[2];
-      ev.v[3] += v[3];
-      ev.v[4] += v[4];
-      ev.v[5] += v[5];
-    }
-
-    if (vflag_atom) {
-      a_vatom(i, 0) += THIRD * v[0];
-      a_vatom(i, 1) += THIRD * v[1];
-      a_vatom(i, 2) += THIRD * v[2];
-      a_vatom(i, 3) += THIRD * v[3];
-      a_vatom(i, 4) += THIRD * v[4];
-      a_vatom(i, 5) += THIRD * v[5];
-
-      a_vatom(j, 0) += THIRD * v[0];
-      a_vatom(j, 1) += THIRD * v[1];
-      a_vatom(j, 2) += THIRD * v[2];
-      a_vatom(j, 3) += THIRD * v[3];
-      a_vatom(j, 4) += THIRD * v[4];
-      a_vatom(j, 5) += THIRD * v[5];
-
-      a_vatom(k, 0) += THIRD * v[0];
-      a_vatom(k, 1) += THIRD * v[1];
-      a_vatom(k, 2) += THIRD * v[2];
-      a_vatom(k, 3) += THIRD * v[3];
-      a_vatom(k, 4) += THIRD * v[4];
-      a_vatom(k, 5) += THIRD * v[5];
-    }
-  }
-}
-
-/* ----------------------------------------------------------------------
-   tally eng_vdwl and virial into global and per-atom accumulators
-   called by SW and hbond potentials, newton_pair is always on
-   virial = riFi + rjFj + rkFk = (rj-ri) Fj + (rk-ri) Fk = drji*fj + drki*fk
- ------------------------------------------------------------------------- */
-
-template <class DeviceType>
-template <typename T, typename V>
-void PairUF3Kokkos<DeviceType>::copy_2d(V &d, T **h, int m, int n)
-{
-  Kokkos::View<T **> tmp("pair::tmp", m, n); //Create tmp view(array) on
-  //device memory
-
-  //auto h_view = Kokkos::create_mirror_view(tmp);
-  auto h_view = Kokkos::create_mirror(tmp); //Create a mirror of the device
-  //view(array) tmp, as deep_copy is only possible for mirror views
-
-  for (int i = 0; i < m; i++) {
-    for (int j = 0; j < n; j++) {
-      h_view(i, j) = h[i][j]; //fill mirror
-    }
-    //views with data from normal array 'h' which always lives on host memory
-  }
-
-  Kokkos::deep_copy(tmp, h_view); //Deepcopy data from h_view(host) to tmp(device)
-
-  d = tmp;
-}
-
-template <class DeviceType>
-template <typename T, typename V>
-void PairUF3Kokkos<DeviceType>::copy_3d(V &d, T ***h, int m, int n, int o)
-{
-  Kokkos::View<T ***> tmp("pair::tmp", m, n, o); //Create tmp view(array) on
-  //device memory
-
-  //auto h_view = Kokkos::create_mirror_view(tmp); //create_mirror always copies
-  //the data. create_mirror_view only copies data if the host cannot access the
-  //data
-  auto h_view = Kokkos::create_mirror(tmp); //Create a mirror of the device
-  //view(array) tmp, as deep_copy is only possible for mirror views
-  for (int i = 0; i < m; i++) {
-    for (int j = 0; j < n; j++) {
-      for (int k = 0; k < o; k++) { h_view(i, j, k) = h[i][j][k]; } //fill mirror
-      //views with data from normal array 'h' which always lives on host memory
-    }
-  }
-
-  Kokkos::deep_copy(tmp, h_view); //Deepcopy data from h_view(host) to tmp(device)
-
-  d = tmp;
-}
-
-template <class DeviceType>
-std::vector<F_FLOAT> PairUF3Kokkos<DeviceType>::get_constants(double *knots, double coefficient)
-{
-
-  std::vector<F_FLOAT> constants(16);
-
-  constants[0] = coefficient *
-      (-cube(knots[0]) /
-       (-cube(knots[0]) + square(knots[0]) * knots[1] + square(knots[0]) * knots[2] +
-        square(knots[0]) * knots[3] - knots[0] * knots[1] * knots[2] -
-        knots[0] * knots[1] * knots[3] - knots[0] * knots[2] * knots[3] +
-        knots[1] * knots[2] * knots[3]));
-  constants[1] = coefficient *
-      (3 * square(knots[0]) /
-       (-cube(knots[0]) + square(knots[0]) * knots[1] + square(knots[0]) * knots[2] +
-        square(knots[0]) * knots[3] - knots[0] * knots[1] * knots[2] -
-        knots[0] * knots[1] * knots[3] - knots[0] * knots[2] * knots[3] +
-        knots[1] * knots[2] * knots[3]));
-  constants[2] = coefficient *
-      (-3 * knots[0] /
-       (-cube(knots[0]) + square(knots[0]) * knots[1] + square(knots[0]) * knots[2] +
-        square(knots[0]) * knots[3] - knots[0] * knots[1] * knots[2] -
-        knots[0] * knots[1] * knots[3] - knots[0] * knots[2] * knots[3] +
-        knots[1] * knots[2] * knots[3]));
-  constants[3] = coefficient *
-      (1 /
-       (-cube(knots[0]) + square(knots[0]) * knots[1] + square(knots[0]) * knots[2] +
-        square(knots[0]) * knots[3] - knots[0] * knots[1] * knots[2] -
-        knots[0] * knots[1] * knots[3] - knots[0] * knots[2] * knots[3] +
-        knots[1] * knots[2] * knots[3]));
-  constants[4] = coefficient *
-      (square(knots[1]) * knots[4] /
-           (-cube(knots[1]) + square(knots[1]) * knots[2] + square(knots[1]) * knots[3] +
-            square(knots[1]) * knots[4] - knots[1] * knots[2] * knots[3] -
-            knots[1] * knots[2] * knots[4] - knots[1] * knots[3] * knots[4] +
-            knots[2] * knots[3] * knots[4]) +
-       square(knots[0]) * knots[2] /
-           (-square(knots[0]) * knots[1] + square(knots[0]) * knots[2] +
-            knots[0] * knots[1] * knots[2] + knots[0] * knots[1] * knots[3] -
-            knots[0] * square(knots[2]) - knots[0] * knots[2] * knots[3] -
-            knots[1] * knots[2] * knots[3] + square(knots[2]) * knots[3]) +
-       knots[0] * knots[1] * knots[3] /
-           (-knots[0] * square(knots[1]) + knots[0] * knots[1] * knots[2] +
-            knots[0] * knots[1] * knots[3] - knots[0] * knots[2] * knots[3] +
-            square(knots[1]) * knots[3] - knots[1] * knots[2] * knots[3] -
-            knots[1] * square(knots[3]) + knots[2] * square(knots[3])));
-  constants[5] = coefficient *
-      (-square(knots[1]) /
-           (-cube(knots[1]) + square(knots[1]) * knots[2] + square(knots[1]) * knots[3] +
-            square(knots[1]) * knots[4] - knots[1] * knots[2] * knots[3] -
-            knots[1] * knots[2] * knots[4] - knots[1] * knots[3] * knots[4] +
-            knots[2] * knots[3] * knots[4]) -
-       2 * knots[1] * knots[4] /
-           (-cube(knots[1]) + square(knots[1]) * knots[2] + square(knots[1]) * knots[3] +
-            square(knots[1]) * knots[4] - knots[1] * knots[2] * knots[3] -
-            knots[1] * knots[2] * knots[4] - knots[1] * knots[3] * knots[4] +
-            knots[2] * knots[3] * knots[4]) -
-       square(knots[0]) /
-           (-square(knots[0]) * knots[1] + square(knots[0]) * knots[2] +
-            knots[0] * knots[1] * knots[2] + knots[0] * knots[1] * knots[3] -
-            knots[0] * square(knots[2]) - knots[0] * knots[2] * knots[3] -
-            knots[1] * knots[2] * knots[3] + square(knots[2]) * knots[3]) -
-       2 * knots[0] * knots[2] /
-           (-square(knots[0]) * knots[1] + square(knots[0]) * knots[2] +
-            knots[0] * knots[1] * knots[2] + knots[0] * knots[1] * knots[3] -
-            knots[0] * square(knots[2]) - knots[0] * knots[2] * knots[3] -
-            knots[1] * knots[2] * knots[3] + square(knots[2]) * knots[3]) -
-       knots[0] * knots[1] /
-           (-knots[0] * square(knots[1]) + knots[0] * knots[1] * knots[2] +
-            knots[0] * knots[1] * knots[3] - knots[0] * knots[2] * knots[3] +
-            square(knots[1]) * knots[3] - knots[1] * knots[2] * knots[3] -
-            knots[1] * square(knots[3]) + knots[2] * square(knots[3])) -
-       knots[0] * knots[3] /
-           (-knots[0] * square(knots[1]) + knots[0] * knots[1] * knots[2] +
-            knots[0] * knots[1] * knots[3] - knots[0] * knots[2] * knots[3] +
-            square(knots[1]) * knots[3] - knots[1] * knots[2] * knots[3] -
-            knots[1] * square(knots[3]) + knots[2] * square(knots[3])) -
-       knots[1] * knots[3] /
-           (-knots[0] * square(knots[1]) + knots[0] * knots[1] * knots[2] +
-            knots[0] * knots[1] * knots[3] - knots[0] * knots[2] * knots[3] +
-            square(knots[1]) * knots[3] - knots[1] * knots[2] * knots[3] -
-            knots[1] * square(knots[3]) + knots[2] * square(knots[3])));
-  constants[6] = coefficient *
-      (2 * knots[1] /
-           (-cube(knots[1]) + square(knots[1]) * knots[2] + square(knots[1]) * knots[3] +
-            square(knots[1]) * knots[4] - knots[1] * knots[2] * knots[3] -
-            knots[1] * knots[2] * knots[4] - knots[1] * knots[3] * knots[4] +
-            knots[2] * knots[3] * knots[4]) +
-       knots[4] /
-           (-cube(knots[1]) + square(knots[1]) * knots[2] + square(knots[1]) * knots[3] +
-            square(knots[1]) * knots[4] - knots[1] * knots[2] * knots[3] -
-            knots[1] * knots[2] * knots[4] - knots[1] * knots[3] * knots[4] +
-            knots[2] * knots[3] * knots[4]) +
-       2 * knots[0] /
-           (-square(knots[0]) * knots[1] + square(knots[0]) * knots[2] +
-            knots[0] * knots[1] * knots[2] + knots[0] * knots[1] * knots[3] -
-            knots[0] * square(knots[2]) - knots[0] * knots[2] * knots[3] -
-            knots[1] * knots[2] * knots[3] + square(knots[2]) * knots[3]) +
-       knots[2] /
-           (-square(knots[0]) * knots[1] + square(knots[0]) * knots[2] +
-            knots[0] * knots[1] * knots[2] + knots[0] * knots[1] * knots[3] -
-            knots[0] * square(knots[2]) - knots[0] * knots[2] * knots[3] -
-            knots[1] * knots[2] * knots[3] + square(knots[2]) * knots[3]) +
-       knots[0] /
-           (-knots[0] * square(knots[1]) + knots[0] * knots[1] * knots[2] +
-            knots[0] * knots[1] * knots[3] - knots[0] * knots[2] * knots[3] +
-            square(knots[1]) * knots[3] - knots[1] * knots[2] * knots[3] -
-            knots[1] * square(knots[3]) + knots[2] * square(knots[3])) +
-       knots[1] /
-           (-knots[0] * square(knots[1]) + knots[0] * knots[1] * knots[2] +
-            knots[0] * knots[1] * knots[3] - knots[0] * knots[2] * knots[3] +
-            square(knots[1]) * knots[3] - knots[1] * knots[2] * knots[3] -
-            knots[1] * square(knots[3]) + knots[2] * square(knots[3])) +
-       knots[3] /
-           (-knots[0] * square(knots[1]) + knots[0] * knots[1] * knots[2] +
-            knots[0] * knots[1] * knots[3] - knots[0] * knots[2] * knots[3] +
-            square(knots[1]) * knots[3] - knots[1] * knots[2] * knots[3] -
-            knots[1] * square(knots[3]) + knots[2] * square(knots[3])));
-  constants[7] = coefficient *
-      (-1 /
-           (-cube(knots[1]) + square(knots[1]) * knots[2] + square(knots[1]) * knots[3] +
-            square(knots[1]) * knots[4] - knots[1] * knots[2] * knots[3] -
-            knots[1] * knots[2] * knots[4] - knots[1] * knots[3] * knots[4] +
-            knots[2] * knots[3] * knots[4]) -
-       1 /
-           (-square(knots[0]) * knots[1] + square(knots[0]) * knots[2] +
-            knots[0] * knots[1] * knots[2] + knots[0] * knots[1] * knots[3] -
-            knots[0] * square(knots[2]) - knots[0] * knots[2] * knots[3] -
-            knots[1] * knots[2] * knots[3] + square(knots[2]) * knots[3]) -
-       1 /
-           (-knots[0] * square(knots[1]) + knots[0] * knots[1] * knots[2] +
-            knots[0] * knots[1] * knots[3] - knots[0] * knots[2] * knots[3] +
-            square(knots[1]) * knots[3] - knots[1] * knots[2] * knots[3] -
-            knots[1] * square(knots[3]) + knots[2] * square(knots[3])));
-  constants[8] = coefficient *
-      (-knots[0] * square(knots[3]) /
-           (-knots[0] * knots[1] * knots[2] + knots[0] * knots[1] * knots[3] +
-            knots[0] * knots[2] * knots[3] - knots[0] * square(knots[3]) +
-            knots[1] * knots[2] * knots[3] - knots[1] * square(knots[3]) -
-            knots[2] * square(knots[3]) + cube(knots[3])) -
-       knots[1] * knots[3] * knots[4] /
-           (-square(knots[1]) * knots[2] + square(knots[1]) * knots[3] +
-            knots[1] * knots[2] * knots[3] + knots[1] * knots[2] * knots[4] -
-            knots[1] * square(knots[3]) - knots[1] * knots[3] * knots[4] -
-            knots[2] * knots[3] * knots[4] + square(knots[3]) * knots[4]) -
-       knots[2] * square(knots[4]) /
-           (-knots[1] * square(knots[2]) + knots[1] * knots[2] * knots[3] +
-            knots[1] * knots[2] * knots[4] - knots[1] * knots[3] * knots[4] +
-            square(knots[2]) * knots[4] - knots[2] * knots[3] * knots[4] -
-            knots[2] * square(knots[4]) + knots[3] * square(knots[4])));
-  constants[9] = coefficient *
-      (2 * knots[0] * knots[3] /
-           (-knots[0] * knots[1] * knots[2] + knots[0] * knots[1] * knots[3] +
-            knots[0] * knots[2] * knots[3] - knots[0] * square(knots[3]) +
-            knots[1] * knots[2] * knots[3] - knots[1] * square(knots[3]) -
-            knots[2] * square(knots[3]) + cube(knots[3])) +
-       square(knots[3]) /
-           (-knots[0] * knots[1] * knots[2] + knots[0] * knots[1] * knots[3] +
-            knots[0] * knots[2] * knots[3] - knots[0] * square(knots[3]) +
-            knots[1] * knots[2] * knots[3] - knots[1] * square(knots[3]) -
-            knots[2] * square(knots[3]) + cube(knots[3])) +
-       knots[1] * knots[3] /
-           (-square(knots[1]) * knots[2] + square(knots[1]) * knots[3] +
-            knots[1] * knots[2] * knots[3] + knots[1] * knots[2] * knots[4] -
-            knots[1] * square(knots[3]) - knots[1] * knots[3] * knots[4] -
-            knots[2] * knots[3] * knots[4] + square(knots[3]) * knots[4]) +
-       knots[1] * knots[4] /
-           (-square(knots[1]) * knots[2] + square(knots[1]) * knots[3] +
-            knots[1] * knots[2] * knots[3] + knots[1] * knots[2] * knots[4] -
-            knots[1] * square(knots[3]) - knots[1] * knots[3] * knots[4] -
-            knots[2] * knots[3] * knots[4] + square(knots[3]) * knots[4]) +
-       knots[3] * knots[4] /
-           (-square(knots[1]) * knots[2] + square(knots[1]) * knots[3] +
-            knots[1] * knots[2] * knots[3] + knots[1] * knots[2] * knots[4] -
-            knots[1] * square(knots[3]) - knots[1] * knots[3] * knots[4] -
-            knots[2] * knots[3] * knots[4] + square(knots[3]) * knots[4]) +
-       2 * knots[2] * knots[4] /
-           (-knots[1] * square(knots[2]) + knots[1] * knots[2] * knots[3] +
-            knots[1] * knots[2] * knots[4] - knots[1] * knots[3] * knots[4] +
-            square(knots[2]) * knots[4] - knots[2] * knots[3] * knots[4] -
-            knots[2] * square(knots[4]) + knots[3] * square(knots[4])) +
-       square(knots[4]) /
-           (-knots[1] * square(knots[2]) + knots[1] * knots[2] * knots[3] +
-            knots[1] * knots[2] * knots[4] - knots[1] * knots[3] * knots[4] +
-            square(knots[2]) * knots[4] - knots[2] * knots[3] * knots[4] -
-            knots[2] * square(knots[4]) + knots[3] * square(knots[4])));
-  constants[10] = coefficient *
-      (-knots[0] /
-           (-knots[0] * knots[1] * knots[2] + knots[0] * knots[1] * knots[3] +
-            knots[0] * knots[2] * knots[3] - knots[0] * square(knots[3]) +
-            knots[1] * knots[2] * knots[3] - knots[1] * square(knots[3]) -
-            knots[2] * square(knots[3]) + cube(knots[3])) -
-       2 * knots[3] /
-           (-knots[0] * knots[1] * knots[2] + knots[0] * knots[1] * knots[3] +
-            knots[0] * knots[2] * knots[3] - knots[0] * square(knots[3]) +
-            knots[1] * knots[2] * knots[3] - knots[1] * square(knots[3]) -
-            knots[2] * square(knots[3]) + cube(knots[3])) -
-       knots[1] /
-           (-square(knots[1]) * knots[2] + square(knots[1]) * knots[3] +
-            knots[1] * knots[2] * knots[3] + knots[1] * knots[2] * knots[4] -
-            knots[1] * square(knots[3]) - knots[1] * knots[3] * knots[4] -
-            knots[2] * knots[3] * knots[4] + square(knots[3]) * knots[4]) -
-       knots[3] /
-           (-square(knots[1]) * knots[2] + square(knots[1]) * knots[3] +
-            knots[1] * knots[2] * knots[3] + knots[1] * knots[2] * knots[4] -
-            knots[1] * square(knots[3]) - knots[1] * knots[3] * knots[4] -
-            knots[2] * knots[3] * knots[4] + square(knots[3]) * knots[4]) -
-       knots[4] /
-           (-square(knots[1]) * knots[2] + square(knots[1]) * knots[3] +
-            knots[1] * knots[2] * knots[3] + knots[1] * knots[2] * knots[4] -
-            knots[1] * square(knots[3]) - knots[1] * knots[3] * knots[4] -
-            knots[2] * knots[3] * knots[4] + square(knots[3]) * knots[4]) -
-       knots[2] /
-           (-knots[1] * square(knots[2]) + knots[1] * knots[2] * knots[3] +
-            knots[1] * knots[2] * knots[4] - knots[1] * knots[3] * knots[4] +
-            square(knots[2]) * knots[4] - knots[2] * knots[3] * knots[4] -
-            knots[2] * square(knots[4]) + knots[3] * square(knots[4])) -
-       2 * knots[4] /
-           (-knots[1] * square(knots[2]) + knots[1] * knots[2] * knots[3] +
-            knots[1] * knots[2] * knots[4] - knots[1] * knots[3] * knots[4] +
-            square(knots[2]) * knots[4] - knots[2] * knots[3] * knots[4] -
-            knots[2] * square(knots[4]) + knots[3] * square(knots[4])));
-  constants[11] = coefficient *
-      (1 /
-           (-knots[0] * knots[1] * knots[2] + knots[0] * knots[1] * knots[3] +
-            knots[0] * knots[2] * knots[3] - knots[0] * square(knots[3]) +
-            knots[1] * knots[2] * knots[3] - knots[1] * square(knots[3]) -
-            knots[2] * square(knots[3]) + cube(knots[3])) +
-       1 /
-           (-square(knots[1]) * knots[2] + square(knots[1]) * knots[3] +
-            knots[1] * knots[2] * knots[3] + knots[1] * knots[2] * knots[4] -
-            knots[1] * square(knots[3]) - knots[1] * knots[3] * knots[4] -
-            knots[2] * knots[3] * knots[4] + square(knots[3]) * knots[4]) +
-       1 /
-           (-knots[1] * square(knots[2]) + knots[1] * knots[2] * knots[3] +
-            knots[1] * knots[2] * knots[4] - knots[1] * knots[3] * knots[4] +
-            square(knots[2]) * knots[4] - knots[2] * knots[3] * knots[4] -
-            knots[2] * square(knots[4]) + knots[3] * square(knots[4])));
-  constants[12] = coefficient *
-      (cube(knots[4]) /
-       (-knots[1] * knots[2] * knots[3] + knots[1] * knots[2] * knots[4] +
-        knots[1] * knots[3] * knots[4] - knots[1] * square(knots[4]) +
-        knots[2] * knots[3] * knots[4] - knots[2] * square(knots[4]) - knots[3] * square(knots[4]) +
-        cube(knots[4])));
-  constants[13] = coefficient *
-      (-3 * square(knots[4]) /
-       (-knots[1] * knots[2] * knots[3] + knots[1] * knots[2] * knots[4] +
-        knots[1] * knots[3] * knots[4] - knots[1] * square(knots[4]) +
-        knots[2] * knots[3] * knots[4] - knots[2] * square(knots[4]) - knots[3] * square(knots[4]) +
-        cube(knots[4])));
-  constants[14] = coefficient *
-      (3 * knots[4] /
-       (-knots[1] * knots[2] * knots[3] + knots[1] * knots[2] * knots[4] +
-        knots[1] * knots[3] * knots[4] - knots[1] * square(knots[4]) +
-        knots[2] * knots[3] * knots[4] - knots[2] * square(knots[4]) - knots[3] * square(knots[4]) +
-        cube(knots[4])));
-  constants[15] = coefficient *
-      (-1 /
-       (-knots[1] * knots[2] * knots[3] + knots[1] * knots[2] * knots[4] +
-        knots[1] * knots[3] * knots[4] - knots[1] * square(knots[4]) +
-        knots[2] * knots[3] * knots[4] - knots[2] * square(knots[4]) - knots[3] * square(knots[4]) +
-        cube(knots[4])));
-
-  return constants;
-}
-
-template <class DeviceType>
-std::vector<F_FLOAT> PairUF3Kokkos<DeviceType>::get_dnconstants(double *knots, double coefficient)
-{
-  std::vector<F_FLOAT> constants(9);
-
-  constants[0] = coefficient *
-      (square(knots[0]) /
-       (square(knots[0]) - knots[0] * knots[1] - knots[0] * knots[2] + knots[1] * knots[2]));
-  constants[1] = coefficient *
-      (-2 * knots[0] /
-       (square(knots[0]) - knots[0] * knots[1] - knots[0] * knots[2] + knots[1] * knots[2]));
-  constants[2] = coefficient *
-      (1 / (square(knots[0]) - knots[0] * knots[1] - knots[0] * knots[2] + knots[1] * knots[2]));
-  constants[3] = coefficient *
-      (-knots[1] * knots[3] /
-           (square(knots[1]) - knots[1] * knots[2] - knots[1] * knots[3] + knots[2] * knots[3]) -
-       knots[0] * knots[2] /
-           (knots[0] * knots[1] - knots[0] * knots[2] - knots[1] * knots[2] + square(knots[2])));
-  constants[4] = coefficient *
-      (knots[1] /
-           (square(knots[1]) - knots[1] * knots[2] - knots[1] * knots[3] + knots[2] * knots[3]) +
-       knots[3] /
-           (square(knots[1]) - knots[1] * knots[2] - knots[1] * knots[3] + knots[2] * knots[3]) +
-       knots[0] /
-           (knots[0] * knots[1] - knots[0] * knots[2] - knots[1] * knots[2] + square(knots[2])) +
-       knots[2] /
-           (knots[0] * knots[1] - knots[0] * knots[2] - knots[1] * knots[2] + square(knots[2])));
-  constants[5] = coefficient *
-      (-1 / (square(knots[1]) - knots[1] * knots[2] - knots[1] * knots[3] + knots[2] * knots[3]) -
-       1 / (knots[0] * knots[1] - knots[0] * knots[2] - knots[1] * knots[2] + square(knots[2])));
-  constants[6] = coefficient *
-      (square(knots[3]) /
-       (knots[1] * knots[2] - knots[1] * knots[3] - knots[2] * knots[3] + square(knots[3])));
-  constants[7] = coefficient *
-      (-2 * knots[3] /
-       (knots[1] * knots[2] - knots[1] * knots[3] - knots[2] * knots[3] + square(knots[3])));
-  constants[8] = coefficient *
-      (1 / (knots[1] * knots[2] - knots[1] * knots[3] - knots[2] * knots[3] + square(knots[3])));
-
-  return constants;
-}
-
-template <class DeviceType>
-double PairUF3Kokkos<DeviceType>::single(int /*i*/, int /*j*/, int itype, int jtype, double rsq,
-                                         double /*factor_coul*/, double factor_lj, double &fforce)
-{
-  double value = 0.0;
-  double r = sqrt(rsq);
-  int interaction_id = map2b(itype, jtype);
-  int start_index = 3;
-  while (r > d_n2b_knot(interaction_id, start_index + 1)) start_index++;
-
-  if (r < d_cutsq(itype, jtype)) {
-    F_FLOAT r_values[4];
-    r_values[0] = 1;
-    r_values[1] = r;
-    r_values[2] = r_values[1] * r_values[1];
-    r_values[3] = r_values[2] * r_values[1];
-
-    // Calculate energy
-    value = constants_2b(interaction_id, start_index, 0);
-    value += r_values[1] * constants_2b(interaction_id, start_index, 1);
-    value += r_values[2] * constants_2b(interaction_id, start_index, 2);
-    value += r_values[3] * constants_2b(interaction_id, start_index, 3);
-    value += constants_2b(interaction_id, start_index - 1, 4);
-    value += r_values[1] * constants_2b(interaction_id, start_index - 1, 5);
-    value += r_values[2] * constants_2b(interaction_id, start_index - 1, 6);
-    value += r_values[3] * constants_2b(interaction_id, start_index - 1, 7);
-    value += constants_2b(interaction_id, start_index - 2, 8);
-    value += r_values[1] * constants_2b(interaction_id, start_index - 2, 9);
-    value += r_values[2] * constants_2b(interaction_id, start_index - 2, 10);
-    value += r_values[3] * constants_2b(interaction_id, start_index - 2, 11);
-    value += constants_2b(interaction_id, start_index - 3, 12);
-    value += r_values[1] * constants_2b(interaction_id, start_index - 3, 13);
-    value += r_values[2] * constants_2b(interaction_id, start_index - 3, 14);
-    value += r_values[3] * constants_2b(interaction_id, start_index - 3, 15);
-
-    // Calculate force
-    fforce = dnconstants_2b(interaction_id, start_index - 1, 0);
-    fforce += r_values[1] * dnconstants_2b(interaction_id, start_index - 1, 1);
-    fforce += r_values[2] * dnconstants_2b(interaction_id, start_index - 1, 2);
-    fforce += dnconstants_2b(interaction_id, start_index - 2, 3);
-    fforce += r_values[1] * dnconstants_2b(interaction_id, start_index - 2, 4);
-    fforce += r_values[2] * dnconstants_2b(interaction_id, start_index - 2, 5);
-    fforce += dnconstants_2b(interaction_id, start_index - 3, 6);
-    fforce += r_values[1] * dnconstants_2b(interaction_id, start_index - 3, 7);
-    fforce += r_values[2] * dnconstants_2b(interaction_id, start_index - 3, 8);
-  }
-
-  return factor_lj * value;
-}
-
-namespace LAMMPS_NS {
-template class PairUF3Kokkos<LMPDeviceType>;
-#ifdef KOKKOS_ENABLE_GPU
-template class PairUF3Kokkos<LMPHostType>;
-#endif
-}    // namespace LAMMPS_NS
diff --git a/src/KOKKOS/pair_uf3_kokkos.h b/src/KOKKOS/pair_uf3_kokkos.h
deleted file mode 100644
index 9fedfcc3de..0000000000
--- a/src/KOKKOS/pair_uf3_kokkos.h
+++ /dev/null
@@ -1,188 +0,0 @@
-/* -*- c++ -*- ----------------------------------------------------------
-   LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
-   https://www.lammps.org/, Sandia National Laboratories
-   LAMMPS development team: developers@lammps.org
-
-   Copyright (2003) Sandia Corporation.  Under the terms of Contract
-   DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
-   certain rights in this software.  This software is distributed under
-   the GNU General Public License.
-
-   See the README file in the top-level LAMMPS directory.
-------------------------------------------------------------------------- */
-
-/* ----------------------------------------------------------------------
-   Contributing author: Ajinkya Hire (Univ. of Florida),
-                        Hendrik Kraß (Univ. of Constance),
-                        Matthias Rupp (Luxembourg Institute of Science and Technology),
-                        Richard Hennig (Univ of Florida)
----------------------------------------------------------------------- */
-
-#ifdef PAIR_CLASS
-// clang-format off
-PairStyle(uf3/kk,PairUF3Kokkos<LMPDeviceType>)
-PairStyle(uf3/kk/device,PairUF3Kokkos<LMPDeviceType>)
-PairStyle(uf3/kk/host,PairUF3Kokkos<LMPHostType>)
-// clang-format on
-#else
-
-#ifndef LMP_PAIR_UF3_KOKKOS_H
-#define LMP_PAIR_UF3_KOKKOS_H
-
-#include "kokkos.h"
-#include "pair_kokkos.h"
-#include "pair_uf3.h"
-
-template <int NEIGHFLAG, int EVFLAG> struct TagPairUF3ComputeFullA {};
-struct TagPairUF3ComputeShortNeigh {};
-
-namespace LAMMPS_NS {
-
-template <class DeviceType> class PairUF3Kokkos : public PairUF3 {
- public:
-  PairUF3Kokkos(class LAMMPS *);
-  ~PairUF3Kokkos() override;
-  void compute(int, int) override;
-  void settings(int, char **) override;
-  void coeff(int, char **) override;
-  void allocate() override;
-  void init_style() override;
-  void init_list(int, class NeighList *) override;    // needed for ptr to full neigh list
-  double init_one(int, int) override;                 // needed for cutoff radius for neighbour list
-  double single(int, int, int, int, double, double, double, double &) override;
-
-  template <typename T, typename V> void copy_2d(V &d, T **h, int m, int n);
-  template <typename T, typename V> void copy_3d(V &d, T ***h, int m, int n, int o);
-
-  template <int NEIGHFLAG, int EVFLAG>
-  KOKKOS_INLINE_FUNCTION void operator()(TagPairUF3ComputeFullA<NEIGHFLAG, EVFLAG>, const int &,
-                                         EV_FLOAT &) const;
-
-  template <int NEIGHFLAG, int EVFLAG>
-  KOKKOS_INLINE_FUNCTION void operator()(TagPairUF3ComputeFullA<NEIGHFLAG, EVFLAG>,
-                                         const int &) const;
-
-  KOKKOS_INLINE_FUNCTION
-  void operator()(TagPairUF3ComputeShortNeigh, const int &) const;
-
-  enum { EnabledNeighFlags = FULL };
-  enum { COUL_FLAG = 0 };
-  typedef DeviceType device_type;
-  typedef ArrayTypes<DeviceType> AT;
-  typedef EV_FLOAT value_type;
-
- protected:
-  typename AT::tdual_ffloat_2d k_cutsq;//Create a DualView, defination of tdual_ffloat_2d in kokkos_type.h
-  typename AT::t_ffloat_2d d_cutsq; //t_ffloat_2d = t_dev ==> Creates a new View d_cutsq
-  //the type of d_cutsq is decided by the Device(not host) type for the DualView k_cutsq
-  //Meaning the memory location of d_cutsq is the same as the Device(not host) memory location of
-  //k_cutsq
-  typedef Kokkos::DualView<F_FLOAT***, Kokkos::LayoutRight, DeviceType> tdual_ffloat_3d;
-  typedef Kokkos::DualView<F_FLOAT****, Kokkos::LayoutRight, DeviceType> tdual_ffloat_4d;
-  tdual_ffloat_3d k_cut_3b;
-  tdual_ffloat_4d k_min_cut_3b;
-  typename tdual_ffloat_3d::t_dev d_cut_3b;
-  typename tdual_ffloat_4d::t_dev d_min_cut_3b;
-  template <typename TYPE> void destroy_3d(TYPE data, typename TYPE::value_type*** &array);
-  template <typename TYPE> void destroy_4d(TYPE data, typename TYPE::value_type**** &array);
-  Kokkos::View<F_FLOAT **, LMPDeviceType::array_layout, LMPDeviceType> /*d_cutsq,*/ d_cut_3b_list;
-  //Kokkos::View<F_FLOAT ***, LMPDeviceType::array_layout, LMPDeviceType> d_cut_3b;
-
-  Kokkos::View<F_FLOAT **, LMPDeviceType::array_layout, LMPDeviceType> d_coefficients_2b;
-  Kokkos::View<F_FLOAT **, LMPDeviceType::array_layout, LMPDeviceType> d_dncoefficients_2b;
-  Kokkos::View<F_FLOAT **, LMPDeviceType::array_layout, LMPDeviceType> d_n2b_knot;
-  Kokkos::View<F_FLOAT *, LMPDeviceType::array_layout, LMPDeviceType> d_n2b_knot_spacings;
-  Kokkos::View<int **, LMPDeviceType::array_layout, LMPDeviceType> map2b;
-  Kokkos::View<F_FLOAT[4][4], LMPDeviceType::array_layout, LMPDeviceType> constants;
-  Kokkos::View<F_FLOAT[3][3], LMPDeviceType::array_layout, LMPDeviceType> dnconstants;
-  Kokkos::View<F_FLOAT ***, LMPDeviceType::array_layout, LMPDeviceType> d_n3b_knot_matrix;
-  Kokkos::View<F_FLOAT ****, LMPDeviceType::array_layout, LMPDeviceType> d_coefficients_3b;
-  Kokkos::View<F_FLOAT *****, LMPDeviceType::array_layout, LMPDeviceType> d_dncoefficients_3b;
-  Kokkos::View<F_FLOAT **, LMPDeviceType::array_layout, LMPDeviceType> d_n3b_knot_spacings;
-  Kokkos::View<F_FLOAT **, LMPDeviceType::array_layout, LMPDeviceType> d_n3b_knot_matrix_spacings;
-  Kokkos::View<int ***, LMPDeviceType::array_layout, LMPDeviceType> map3b;
-
-  Kokkos::View<F_FLOAT **[16], LMPDeviceType::array_layout, LMPDeviceType> constants_2b;
-  Kokkos::View<F_FLOAT **[9], LMPDeviceType::array_layout, LMPDeviceType> dnconstants_2b;
-  Kokkos::View<F_FLOAT ***[16], LMPDeviceType::array_layout, LMPDeviceType> constants_3b;
-  Kokkos::View<F_FLOAT ***[9], LMPDeviceType::array_layout, LMPDeviceType> dnconstants_3b;
-
-  std::vector<F_FLOAT> get_constants(double *knots, double coefficient);
-  std::vector<F_FLOAT> get_dnconstants(double *knots, double coefficient);
-
-  int coefficients_created = 0;
-  void create_coefficients();
-  void create_3b_coefficients();
-  void create_2b_coefficients();
-  std::vector<F_FLOAT> get_coefficients(const double *knots, const double coefficient) const;
-  std::vector<F_FLOAT> get_dncoefficients(const double *knots, const double coefficient) const;
-
-  template <int EVFLAG>
-  void twobody(const int itype, const int jtype, const F_FLOAT r, F_FLOAT &evdwl,
-               F_FLOAT &fpair) const;
-  template <int EVFLAG>
-  void threebody(const int itype, const int jtype, const int ktype, const F_FLOAT value_rij,
-                 const F_FLOAT value_rik, const F_FLOAT value_rjk, F_FLOAT &evdwl3,
-                 F_FLOAT (&fforce)[3]) const;
-
-  template <int NEIGHFLAG>
-  KOKKOS_INLINE_FUNCTION void
-  ev_tally(EV_FLOAT &ev, const int &i, const int &j, const F_FLOAT &epair, const F_FLOAT &fpair,
-           const F_FLOAT &delx, const F_FLOAT &dely, const F_FLOAT &delz) const;
-
-  template <int NEIGHFLAG>
-  KOKKOS_INLINE_FUNCTION void ev_tally3(EV_FLOAT &ev, const int &i, const int &j, int &k,
-                                        const F_FLOAT &evdwl, const F_FLOAT &ecoul, F_FLOAT *fj,
-                                        F_FLOAT *fk, F_FLOAT *drji, F_FLOAT *drki) const;
-
-  typename AT::t_x_array_randomread x;
-  typename AT::t_f_array f;
-  typename AT::t_tagint_1d tag;
-  typename AT::t_int_1d_randomread type;
-
-  DAT::tdual_efloat_1d k_eatom;
-  DAT::tdual_virial_array k_vatom;
-  typename AT::t_efloat_1d d_eatom;
-  typename AT::t_virial_array d_vatom;
-
-  using ScatterFType = Kokkos::Experimental::ScatterView<F_FLOAT *[3], Kokkos::LayoutRight,
-                                                         typename DeviceType::memory_space>;
-  ScatterFType fscatter;
-  using ScatterVType = Kokkos::Experimental::ScatterView<F_FLOAT *[6], Kokkos::LayoutRight,
-                                                         typename DeviceType::memory_space>;
-  ScatterVType vscatter;
-  using ScatterCVType = Kokkos::Experimental::ScatterView<F_FLOAT *[9], Kokkos::LayoutRight,
-                                                          typename DeviceType::memory_space>;
-  ScatterCVType cvscatter;
-  using ScatterEType = Kokkos::Experimental::ScatterView<E_FLOAT *, LMPDeviceType::array_layout,
-                                                         typename DeviceType::memory_space>;
-  ScatterEType escatter;
-
-  typename AT::t_neighbors_2d d_neighbors;
-  typename AT::t_int_1d_randomread d_ilist;
-  typename AT::t_int_1d_randomread d_numneigh;
-
-  int neighflag, newton_pair;
-  int nlocal, nall, eflag, vflag;
-
-  int inum;
-  Kokkos::View<int **, DeviceType> d_neighbors_short;
-  Kokkos::View<int *, DeviceType> d_numneigh_short;
-
-  friend void pair_virial_fdotr_compute<PairUF3Kokkos>(PairUF3Kokkos *);
-};
-
-KOKKOS_INLINE_FUNCTION int min(int i, int j)
-{
-  return i < j ? i : j;
-}
-KOKKOS_INLINE_FUNCTION int max(int i, int j)
-{
-  return i > j ? i : j;
-}
-
-}    // namespace LAMMPS_NS
-
-#endif
-#endif
-

From e6a708d253a53507786025e0f4ab35db7e51bf46 Mon Sep 17 00:00:00 2001
From: Axel Kohlmeyer <akohlmey@gmail.com>
Date: Sun, 28 Jul 2024 20:49:17 -0400
Subject: [PATCH 116/169] add support for AMD Phoenix APUs with HIP

---
 lib/kokkos/Makefile.kokkos                           |  8 +++++++-
 lib/kokkos/cmake/KokkosCore_config.h.in              |  1 +
 lib/kokkos/cmake/kokkos_arch.cmake                   | 12 +++++++++---
 lib/kokkos/core/src/HIP/Kokkos_HIP_Instance.hpp      |  3 ++-
 .../Kokkos_OpenMPTarget_ParallelScan_Range.hpp       |  2 +-
 lib/kokkos/core/src/impl/Kokkos_Core.cpp             |  3 +++
 lib/kokkos/generate_makefile.bash                    |  1 +
 7 files changed, 24 insertions(+), 6 deletions(-)

diff --git a/lib/kokkos/Makefile.kokkos b/lib/kokkos/Makefile.kokkos
index 14a417b532..2b5507a421 100644
--- a/lib/kokkos/Makefile.kokkos
+++ b/lib/kokkos/Makefile.kokkos
@@ -23,7 +23,7 @@ KOKKOS_DEVICES ?= "OpenMP"
 # NVIDIA:   Kepler,Kepler30,Kepler32,Kepler35,Kepler37,Maxwell,Maxwell50,Maxwell52,Maxwell53,Pascal60,Pascal61,Volta70,Volta72,Turing75,Ampere80,Ampere86,Ada89,Hopper90
 # ARM:      ARMv80,ARMv81,ARMv8-ThunderX,ARMv8-TX2,A64FX
 # IBM:      Power8,Power9
-# AMD-GPUS: AMD_GFX906,AMD_GFX908,AMD_GFX90A,AMD_GFX940,AMD_GFX942,AMD_GFX1030,AMD_GFX1100
+# AMD-GPUS: AMD_GFX906,AMD_GFX908,AMD_GFX90A,AMD_GFX940,AMD_GFX942,AMD_GFX1030,AMD_GFX1100,AMD_GFX1103
 # AMD-CPUS: AMDAVX,Zen,Zen2,Zen3
 # Intel-GPUs: Gen9,Gen11,Gen12LP,DG1,XeHP,PVC
 KOKKOS_ARCH ?= ""
@@ -433,6 +433,7 @@ KOKKOS_INTERNAL_USE_ARCH_AMD_GFX1100 := $(call kokkos_has_string,$(KOKKOS_ARCH),
 ifeq ($(KOKKOS_INTERNAL_USE_ARCH_AMD_GFX1100), 0)
   KOKKOS_INTERNAL_USE_ARCH_AMD_GFX1100 := $(call kokkos_has_string,$(KOKKOS_ARCH),NAVI1100)
 endif
+KOKKOS_INTERNAL_USE_ARCH_AMD_GFX1100 := $(call kokkos_has_string,$(KOKKOS_ARCH),AMD_GFX1103)
 
 # Any AVX?
 KOKKOS_INTERNAL_USE_ARCH_AVX        := $(shell expr $(KOKKOS_INTERNAL_USE_ARCH_SNB) + $(KOKKOS_INTERNAL_USE_ARCH_AMDAVX))
@@ -1118,6 +1119,11 @@ ifeq ($(KOKKOS_INTERNAL_USE_ARCH_AMD_GFX1100), 1)
   tmp := $(call kokkos_append_header,"$H""define KOKKOS_ARCH_AMD_GPU")
   KOKKOS_INTERNAL_HIP_ARCH_FLAG := --offload-arch=gfx1100
 endif
+ifeq ($(KOKKOS_INTERNAL_USE_ARCH_AMD_GFX1103), 1)
+  tmp := $(call kokkos_append_header,"$H""define KOKKOS_ARCH_AMD_GFX1103")
+  tmp := $(call kokkos_append_header,"$H""define KOKKOS_ARCH_AMD_GPU")
+  KOKKOS_INTERNAL_HIP_ARCH_FLAG := --offload-arch=gfx1103
+endif
 
 
 ifeq ($(KOKKOS_INTERNAL_USE_HIP), 1)
diff --git a/lib/kokkos/cmake/KokkosCore_config.h.in b/lib/kokkos/cmake/KokkosCore_config.h.in
index 3ab39cd6ab..94f8fc4214 100644
--- a/lib/kokkos/cmake/KokkosCore_config.h.in
+++ b/lib/kokkos/cmake/KokkosCore_config.h.in
@@ -116,6 +116,7 @@
 #cmakedefine KOKKOS_ARCH_AMD_GFX942
 #cmakedefine KOKKOS_ARCH_AMD_GFX1030
 #cmakedefine KOKKOS_ARCH_AMD_GFX1100
+#cmakedefine KOKKOS_ARCH_AMD_GFX1103
 #cmakedefine KOKKOS_ARCH_AMD_GPU
 #cmakedefine KOKKOS_ARCH_VEGA // deprecated
 #cmakedefine KOKKOS_ARCH_VEGA906 // deprecated
diff --git a/lib/kokkos/cmake/kokkos_arch.cmake b/lib/kokkos/cmake/kokkos_arch.cmake
index 34e9f05986..816a532950 100644
--- a/lib/kokkos/cmake/kokkos_arch.cmake
+++ b/lib/kokkos/cmake/kokkos_arch.cmake
@@ -101,9 +101,9 @@ LIST(APPEND CORRESPONDING_AMD_FLAGS  gfx90a   gfx90a      gfx908   gfx908)
 LIST(APPEND SUPPORTED_AMD_GPUS       MI50/60  MI50/60)
 LIST(APPEND SUPPORTED_AMD_ARCHS      VEGA906  AMD_GFX906)
 LIST(APPEND CORRESPONDING_AMD_FLAGS  gfx906   gfx906)
-LIST(APPEND SUPPORTED_AMD_GPUS       RX7900XTX  RX7900XTX    V620/W6800  V620/W6800)
-LIST(APPEND SUPPORTED_AMD_ARCHS      NAVI1100   AMD_GFX1100  NAVI1030    AMD_GFX1030)
-LIST(APPEND CORRESPONDING_AMD_FLAGS  gfx1100    gfx1100      gfx1030     gfx1030)
+LIST(APPEND SUPPORTED_AMD_GPUS       PHOENIX      RX7900XTX    V620/W6800  V620/W6800)
+LIST(APPEND SUPPORTED_AMD_ARCHS      AMD_GFX1103  AMD_GFX1100  NAVI1030    AMD_GFX1030)
+LIST(APPEND CORRESPONDING_AMD_FLAGS  gfx1103    gfx1100      gfx1030     gfx1030)
 
 #FIXME CAN BE REPLACED WITH LIST_ZIP IN CMAKE 3.17
 FOREACH(ARCH IN LISTS SUPPORTED_AMD_ARCHS)
@@ -1045,6 +1045,12 @@ FOREACH(ARCH IN LISTS SUPPORTED_AMD_ARCHS)
       SET(KOKKOS_ARCH_NAVI1100 ON)
       BREAK()
     ENDIF()
+    STRING(REGEX MATCH "1103" IS_1103 ${ARCH})
+    IF(IS_1103)
+      SET(KOKKOS_ARCH_AMD_GFX1103 ON)
+      SET(KOKKOS_ARCH_NAVI ON)
+      BREAK()
+    ENDIF()
     STRING(REGEX MATCH "1030" IS_1030 ${ARCH})
     IF(IS_1030)
       SET(KOKKOS_ARCH_AMD_GFX1030 ON)
diff --git a/lib/kokkos/core/src/HIP/Kokkos_HIP_Instance.hpp b/lib/kokkos/core/src/HIP/Kokkos_HIP_Instance.hpp
index 142008124a..7b55f519c2 100644
--- a/lib/kokkos/core/src/HIP/Kokkos_HIP_Instance.hpp
+++ b/lib/kokkos/core/src/HIP/Kokkos_HIP_Instance.hpp
@@ -35,7 +35,8 @@ struct HIPTraits {
   static constexpr int WarpSize       = 64;
   static constexpr int WarpIndexMask  = 0x003f; /* hexadecimal for 63 */
   static constexpr int WarpIndexShift = 6;      /* WarpSize == 1 << WarpShift*/
-#elif defined(KOKKOS_ARCH_AMD_GFX1030) || defined(KOKKOS_ARCH_AMD_GFX1100)
+#elif defined(KOKKOS_ARCH_AMD_GFX1030) || defined(KOKKOS_ARCH_AMD_GFX1100) || \
+    defined(KOKKOS_ARCH_AMD_GFX1103)
   static constexpr int WarpSize       = 32;
   static constexpr int WarpIndexMask  = 0x001f; /* hexadecimal for 31 */
   static constexpr int WarpIndexShift = 5;      /* WarpSize == 1 << WarpShift*/
diff --git a/lib/kokkos/core/src/OpenMPTarget/Kokkos_OpenMPTarget_ParallelScan_Range.hpp b/lib/kokkos/core/src/OpenMPTarget/Kokkos_OpenMPTarget_ParallelScan_Range.hpp
index c1f7851f41..30195d96e0 100644
--- a/lib/kokkos/core/src/OpenMPTarget/Kokkos_OpenMPTarget_ParallelScan_Range.hpp
+++ b/lib/kokkos/core/src/OpenMPTarget/Kokkos_OpenMPTarget_ParallelScan_Range.hpp
@@ -143,7 +143,7 @@ class ParallelScan<FunctorType, Kokkos::RangePolicy<Traits...>,
             local_offset_value = element_values(team_id, i - 1);
             // FIXME_OPENMPTARGET We seem to access memory illegaly on AMD GPUs
 #if defined(KOKKOS_ARCH_AMD_GPU) && !defined(KOKKOS_ARCH_AMD_GFX1030) && \
-    !defined(KOKKOS_ARCH_AMD_GFX1100)
+    !defined(KOKKOS_ARCH_AMD_GFX1100) && !defined(KOKKOS_ARCH_AMD_GFX1103)
             if constexpr (Analysis::Reducer::has_join_member_function()) {
               if constexpr (std::is_void_v<WorkTag>)
                 a_functor_reducer.get_functor().join(local_offset_value,
diff --git a/lib/kokkos/core/src/impl/Kokkos_Core.cpp b/lib/kokkos/core/src/impl/Kokkos_Core.cpp
index 4a69652616..c7addbe337 100644
--- a/lib/kokkos/core/src/impl/Kokkos_Core.cpp
+++ b/lib/kokkos/core/src/impl/Kokkos_Core.cpp
@@ -750,6 +750,9 @@ void pre_initialize_internal(const Kokkos::InitializationSettings& settings) {
 #elif defined(KOKKOS_ARCH_AMD_GFX1100)
   declare_configuration_metadata("architecture", "GPU architecture",
                                  "AMD_GFX1100");
+#elif defined(KOKKOS_ARCH_AMD_GFX1103)
+  declare_configuration_metadata("architecture", "GPU architecture",
+                                 "AMD_GFX1103");
 
 #else
   declare_configuration_metadata("architecture", "GPU architecture", "none");
diff --git a/lib/kokkos/generate_makefile.bash b/lib/kokkos/generate_makefile.bash
index 25370daa3f..70dd61f9af 100755
--- a/lib/kokkos/generate_makefile.bash
+++ b/lib/kokkos/generate_makefile.bash
@@ -164,6 +164,7 @@ display_help_text() {
       echo "                 AMD_GFX942      = AMD GPU MI300 GFX942"
       echo "                 AMD_GFX1030     = AMD GPU V620/W6800 GFX1030"
       echo "                 AMD_GFX1100     = AMD GPU RX 7900 XT(X) GFX1100"
+      echo "                 AMD_GFX1103     = AMD APU Radeon 740M/760M/780M/880M/890M GFX1103"
       echo "               [ARM]"
       echo "                 ARMV80          = ARMv8.0 Compatible CPU"
       echo "                 ARMV81          = ARMv8.1 Compatible CPU"

From 08d47d389d04b4c50420caf930e56cc1050abf9b Mon Sep 17 00:00:00 2001
From: Axel Kohlmeyer <akohlmey@gmail.com>
Date: Sun, 28 Jul 2024 22:16:44 -0400
Subject: [PATCH 117/169] remove include obsoleted in Qt6

---
 tools/lammps-gui/codeeditor.cpp | 1 -
 1 file changed, 1 deletion(-)

diff --git a/tools/lammps-gui/codeeditor.cpp b/tools/lammps-gui/codeeditor.cpp
index c4690c3d7f..37e6820452 100644
--- a/tools/lammps-gui/codeeditor.cpp
+++ b/tools/lammps-gui/codeeditor.cpp
@@ -34,7 +34,6 @@
 #include <QSettings>
 #include <QShortcut>
 #include <QStringListModel>
-#include <QStringRef>
 #include <QTextBlock>
 #include <QTextDocumentFragment>
 #include <QUrl>

From 84edc5ac81707eb7b593cd90ecce742346c7bcd4 Mon Sep 17 00:00:00 2001
From: Axel Kohlmeyer <akohlmey@gmail.com>
Date: Mon, 29 Jul 2024 00:04:31 -0400
Subject: [PATCH 118/169] correct documentation

---
 src/library.cpp | 2 +-
 1 file changed, 1 insertion(+), 1 deletion(-)

diff --git a/src/library.cpp b/src/library.cpp
index 5af39ce910..32577e47b4 100644
--- a/src/library.cpp
+++ b/src/library.cpp
@@ -2532,7 +2532,7 @@ a char pointer and it should **not** be deallocated. Example:
  *
  * \param  handle  pointer to a previously created LAMMPS instance
  * \param  name    name of the variable
- * \param  group   group-ID for atom style variable or ``NULL``
+ * \param  group   group-ID for atom style variable or ``NULL`` or non-NULL to get vector length
  * \return         pointer (cast to ``void *``) to the location of the
  *                 requested data or ``NULL`` if not found. */
 

From 7d69535d782f0e592920751fbe7a57bafbfce73e Mon Sep 17 00:00:00 2001
From: Axel Kohlmeyer <akohlmey@gmail.com>
Date: Mon, 29 Jul 2024 00:04:54 -0400
Subject: [PATCH 119/169] step LAMMPS-GUI version number to 1.6.5

---
 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 940221886f..7abf8f1e67 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 1.6.4 LANGUAGES CXX)
+project(lammps-gui VERSION 1.6.5 LANGUAGES CXX)
 
 set(CMAKE_AUTOUIC ON)
 set(CMAKE_AUTOMOC ON)

From aa3c2879992aa45eac229c3c522a990941be70d2 Mon Sep 17 00:00:00 2001
From: Axel Kohlmeyer <akohlmey@gmail.com>
Date: Mon, 29 Jul 2024 00:05:53 -0400
Subject: [PATCH 120/169] add wrapper to extract value of equal style and
 compatible variables

---
 tools/lammps-gui/lammpswrapper.cpp | 20 ++++++++++++++++++++
 tools/lammps-gui/lammpswrapper.h   |  1 +
 2 files changed, 21 insertions(+)

diff --git a/tools/lammps-gui/lammpswrapper.cpp b/tools/lammps-gui/lammpswrapper.cpp
index 1ccb225a0a..ed2bde1c9f 100644
--- a/tools/lammps-gui/lammpswrapper.cpp
+++ b/tools/lammps-gui/lammpswrapper.cpp
@@ -102,6 +102,26 @@ void *LammpsWrapper::extract_atom(const char *keyword)
     return val;
 }
 
+// note: equal style and compatible variables only
+double LammpsWrapper::extract_variable(const char *keyword)
+{
+    void *ptr = nullptr;
+    if (lammps_handle) {
+#if defined(LAMMPS_GUI_USE_PLUGIN)
+        ptr = ((liblammpsplugin_t *)plugin_handle)->extract_variable(lammps_handle, keyword, nullptr);
+#else
+        ptr = lammps_extract_variable(lammps_handle, keyword, nullptr);
+#endif
+    }
+    double val = *((double *)ptr);
+#if defined(LAMMPS_GUI_USE_PLUGIN)
+    ptr = ((liblammpsplugin_t *)plugin_handle)->free(ptr);
+#else
+    lammps_free(ptr);
+#endif
+    return val;
+}
+
 int LammpsWrapper::id_count(const char *keyword)
 {
     int val = 0;
diff --git a/tools/lammps-gui/lammpswrapper.h b/tools/lammps-gui/lammpswrapper.h
index 8719ef4491..9157bf77b5 100644
--- a/tools/lammps-gui/lammpswrapper.h
+++ b/tools/lammps-gui/lammpswrapper.h
@@ -34,6 +34,7 @@ public:
     void *extract_global(const char *keyword);
     void *extract_pair(const char *keyword);
     void *extract_atom(const char *keyword);
+    double extract_variable(const char *keyword);
 
     int id_count(const char *idtype);
     int id_name(const char *idtype, int idx, char *buf, int buflen);

From 15c2c59d0c7b64572011adfec2e83bfb9681259c Mon Sep 17 00:00:00 2001
From: Axel Kohlmeyer <akohlmey@gmail.com>
Date: Mon, 29 Jul 2024 00:06:38 -0400
Subject: [PATCH 121/169] add button to recenter the image on the currently
 selected group's COM

---
 tools/lammps-gui/icons/move-recenter.png | Bin 0 -> 3988 bytes
 tools/lammps-gui/imageviewer.cpp         |  25 +++++++++++++++++++++++
 tools/lammps-gui/imageviewer.h           |   2 ++
 tools/lammps-gui/lammpsgui.qrc           |   1 +
 4 files changed, 28 insertions(+)
 create mode 100644 tools/lammps-gui/icons/move-recenter.png

diff --git a/tools/lammps-gui/icons/move-recenter.png b/tools/lammps-gui/icons/move-recenter.png
new file mode 100644
index 0000000000000000000000000000000000000000..6de5429306f0b97052c3101112de8b37208da068
GIT binary patch
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literal 0
HcmV?d00001

diff --git a/tools/lammps-gui/imageviewer.cpp b/tools/lammps-gui/imageviewer.cpp
index 388f4251ae..012a8681a5 100644
--- a/tools/lammps-gui/imageviewer.cpp
+++ b/tools/lammps-gui/imageviewer.cpp
@@ -152,6 +152,7 @@ ImageViewer::ImageViewer(const QString &fileName, LammpsWrapper *_lammps, QWidge
 
     vdwfactor = 0.5;
     auto pix  = QPixmap(":/icons/emblem-photos.png");
+    xcenter = ycenter = zcenter = 0.5;
 
     auto *renderstatus = new QLabel(QString());
     renderstatus->setPixmap(pix.scaled(22, 22, Qt::KeepAspectRatio));
@@ -211,6 +212,8 @@ ImageViewer::ImageViewer(const QString &fileName, LammpsWrapper *_lammps, QWidge
     rotup->setToolTip("Rotate up by 15 degrees");
     auto *rotdown = new QPushButton(QIcon(":/icons/gtk-go-down.png"), "");
     rotdown->setToolTip("Rotate down by 15 degrees");
+    auto *recenter = new QPushButton(QIcon(":/icons/move-recenter.png"), "");
+    recenter->setToolTip("Recenter on group");
     auto *reset = new QPushButton(QIcon(":/icons/gtk-zoom-fit.png"), "");
     reset->setToolTip("Reset view to defaults");
     auto *combo = new QComboBox;
@@ -245,6 +248,7 @@ ImageViewer::ImageViewer(const QString &fileName, LammpsWrapper *_lammps, QWidge
     menuLayout->addWidget(rotright);
     menuLayout->addWidget(rotup);
     menuLayout->addWidget(rotdown);
+    menuLayout->addWidget(recenter);
     menuLayout->addWidget(reset);
     menuLayout->addWidget(new QLabel(" Group: "));
     menuLayout->addWidget(combo);
@@ -260,6 +264,7 @@ ImageViewer::ImageViewer(const QString &fileName, LammpsWrapper *_lammps, QWidge
     connect(rotright, &QPushButton::released, this, &ImageViewer::do_rot_right);
     connect(rotup, &QPushButton::released, this, &ImageViewer::do_rot_up);
     connect(rotdown, &QPushButton::released, this, &ImageViewer::do_rot_down);
+    connect(recenter, &QPushButton::released, this, &ImageViewer::do_recenter);
     connect(reset, &QPushButton::released, this, &ImageViewer::reset_view);
     connect(combo, SIGNAL(currentIndexChanged(int)), this, SLOT(change_group(int)));
 
@@ -301,6 +306,7 @@ void ImageViewer::reset_view()
     showaxes  = settings.value("axes", false).toBool();
     usessao   = settings.value("ssao", false).toBool();
     antialias = settings.value("antialias", false).toBool();
+    xcenter = ycenter = zcenter = 0.5;
     settings.endGroup();
 
     // reset state of checkable push buttons and combo box (if accessible)
@@ -421,6 +427,24 @@ void ImageViewer::do_rot_up()
     createImage();
 }
 
+void ImageViewer::do_recenter()
+{
+    QString commands = QString("variable LAMMPSGUI_CX delete\n"
+                               "variable LAMMPSGUI_CY delete\n"
+                               "variable LAMMPSGUI_CZ delete\n"
+                               "variable LAMMPSGUI_CX equal (xcm(%1,x)-xlo)/lx\n"
+                               "variable LAMMPSGUI_CY equal (xcm(%1,y)-ylo)/ly\n"
+                               "variable LAMMPSGUI_CZ equal (xcm(%1,z)-zlo)/lz\n").arg(group);
+    lammps->commands_string(commands.toLocal8Bit());
+    xcenter = lammps->extract_variable("LAMMPSGUI_CX");
+    ycenter = lammps->extract_variable("LAMMPSGUI_CZ");
+    zcenter = lammps->extract_variable("LAMMPSGUI_CZ");
+    lammps->commands_string("variable LAMMPSGUI_CX delete\n"
+                            "variable LAMMPSGUI_CY delete\n"
+                            "variable LAMMPSGUI_CZ delete\n");
+    createImage();
+}
+
 void ImageViewer::cmd_to_clipboard()
 {
     auto words    = last_dump_cmd.split(" ");
@@ -534,6 +558,7 @@ void ImageViewer::createImage()
     else
         dumpcmd += " axes no 0.0 0.0";
 
+    dumpcmd += QString(" center s %1 %2 %3").arg(xcenter).arg(ycenter).arg(zcenter);
     dumpcmd += " modify boxcolor " + settings.value("boxcolor", "yellow").toString();
     dumpcmd += " backcolor " + settings.value("background", "black").toString();
     if (useelements) dumpcmd += blank + elements + blank + adiams + blank;
diff --git a/tools/lammps-gui/imageviewer.h b/tools/lammps-gui/imageviewer.h
index 9612a0e5d9..f9b935640e 100644
--- a/tools/lammps-gui/imageviewer.h
+++ b/tools/lammps-gui/imageviewer.h
@@ -55,6 +55,7 @@ private slots:
     void do_rot_right();
     void do_rot_up();
     void do_rot_down();
+    void do_recenter();
     void cmd_to_clipboard();
     void change_group(int);
 
@@ -90,6 +91,7 @@ private:
     int xsize, ysize;
     int hrot, vrot;
     double zoom, vdwfactor;
+    double xcenter, ycenter, zcenter;
     bool showbox, showaxes, antialias, usessao, useelements, usediameter, usesigma;
 };
 #endif
diff --git a/tools/lammps-gui/lammpsgui.qrc b/tools/lammps-gui/lammpsgui.qrc
index fa09b6426b..eb7c1fbc19 100644
--- a/tools/lammps-gui/lammpsgui.qrc
+++ b/tools/lammps-gui/lammpsgui.qrc
@@ -45,6 +45,7 @@
     <file>icons/image-x-generic.png</file>
     <file>icons/media-playback-start-2.png</file>
     <file>icons/media-playlist-repeat.png</file>
+    <file>icons/move-recenter.png</file>
     <file>icons/object-rotate-left.png</file>
     <file>icons/object-rotate-right.png</file>
     <file>icons/ovito.png</file>

From 4d8e03e2aea1087c21b3265653fcb5d191c53ee9 Mon Sep 17 00:00:00 2001
From: Axel Kohlmeyer <akohlmey@gmail.com>
Date: Mon, 29 Jul 2024 00:16:31 -0400
Subject: [PATCH 122/169] document recenter option

---
 doc/src/Howto_lammps_gui.rst     |  19 ++++++++++---------
 doc/src/JPG/lammps-gui-image.png | Bin 146813 -> 148489 bytes
 2 files changed, 10 insertions(+), 9 deletions(-)

diff --git a/doc/src/Howto_lammps_gui.rst b/doc/src/Howto_lammps_gui.rst
index fef2fff434..127c682d4f 100644
--- a/doc/src/Howto_lammps_gui.rst
+++ b/doc/src/Howto_lammps_gui.rst
@@ -411,15 +411,16 @@ actual image size, high-quality (SSAO) rendering, anti-aliasing, view
 style, display of box or axes, zoom factor.  The view of the system can
 be rotated horizontally and vertically.  It is also possible to only
 display the atoms within a group defined in the input script (default is
-"all").  After each change, the image is rendered again and the display
-updated.  The small palette icon on the top left is colored while LAMMPS
-is running to render the new image; it is grayed out when LAMMPS is
-finished.  When there are many atoms to render and high quality images
-with anti-aliasing are requested, re-rendering may take several seconds.
-From the ``File`` menu of the image window, the current image can be
-saved to a file (keyboard shortcut `Ctrl-S`) or copied to the clipboard
-(keyboard shortcut `Ctrl-C`) for pasting the image into another
-application.
+"all").  The image can also be re-centered on the center of mass of the
+selected group.  After each change, the image is rendered again and the
+display updated.  The small palette icon on the top left is colored
+while LAMMPS is running to render the new image; it is grayed out when
+LAMMPS is finished.  When there are many atoms to render and high
+quality images with anti-aliasing are requested, re-rendering may take
+several seconds.  From the ``File`` menu of the image window, the
+current image can be saved to a file (keyboard shortcut `Ctrl-S`) or
+copied to the clipboard (keyboard shortcut `Ctrl-C`) for pasting the
+image into another application.
 
 .. versionadded:: 1.6
 
diff --git a/doc/src/JPG/lammps-gui-image.png b/doc/src/JPG/lammps-gui-image.png
index fb3fe609e0324a1c49189e2f07b249932956b12c..48b9fd1ce379a18351f166db769d890d3a584b7e 100644
GIT binary patch
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F{tv}7QDy)D


From 7c4b1bdc4a7e218474de9e5fa3cbb0b4cc9a9e35 Mon Sep 17 00:00:00 2001
From: Axel Kohlmeyer <akohlmey@gmail.com>
Date: Mon, 29 Jul 2024 01:18:08 -0400
Subject: [PATCH 123/169] update include files according to
 include-what-you-use testing

---
 tools/lammps-gui/chartviewer.cpp  |  6 ++++++
 tools/lammps-gui/chartviewer.h    |  6 ++++--
 tools/lammps-gui/codeeditor.cpp   |  7 +++++++
 tools/lammps-gui/codeeditor.h     | 12 ++++++++++--
 tools/lammps-gui/fileviewer.cpp   |  2 --
 tools/lammps-gui/imageviewer.cpp  | 14 +++++++-------
 tools/lammps-gui/lammpsgui.cpp    |  6 ++----
 tools/lammps-gui/lammpsgui.h      |  1 +
 tools/lammps-gui/logwindow.cpp    |  1 -
 tools/lammps-gui/main.cpp         |  2 +-
 tools/lammps-gui/preferences.cpp  |  3 ++-
 tools/lammps-gui/setvariables.cpp |  1 -
 tools/lammps-gui/slideshow.cpp    |  1 -
 13 files changed, 40 insertions(+), 22 deletions(-)

diff --git a/tools/lammps-gui/chartviewer.cpp b/tools/lammps-gui/chartviewer.cpp
index 38ea9d1f0d..afdcd2f667 100644
--- a/tools/lammps-gui/chartviewer.cpp
+++ b/tools/lammps-gui/chartviewer.cpp
@@ -17,6 +17,10 @@
 
 #include <QAction>
 #include <QApplication>
+#include <QChart>
+#include <QCloseEvent>
+#include <QComboBox>
+#include <QEvent>
 #include <QFileDialog>
 #include <QHBoxLayout>
 #include <QKeySequence>
@@ -29,6 +33,8 @@
 #include <QSettings>
 #include <QSpacerItem>
 #include <QTextStream>
+#include <QValueAxis>
+#include <QVariant>
 #include <QVBoxLayout>
 
 #include <cmath>
diff --git a/tools/lammps-gui/chartviewer.h b/tools/lammps-gui/chartviewer.h
index 42afe0a9b8..e45f64b775 100644
--- a/tools/lammps-gui/chartviewer.h
+++ b/tools/lammps-gui/chartviewer.h
@@ -20,6 +20,8 @@
 #include <QWidget>
 
 class QAction;
+class QCloseEvent;
+class QEvent;
 class QMenuBar;
 class QMenu;
 namespace QtCharts {
@@ -71,10 +73,10 @@ private:
 
 /* -------------------------------------------------------------------- */
 
-#include <QChart>
 #include <QChartView>
 #include <QLineSeries>
-#include <QValueAxis>
+class QChart;
+class QValueAxis;
 
 namespace QtCharts {
 class ChartViewer : public QChartView {
diff --git a/tools/lammps-gui/codeeditor.cpp b/tools/lammps-gui/codeeditor.cpp
index 37e6820452..36a811b92d 100644
--- a/tools/lammps-gui/codeeditor.cpp
+++ b/tools/lammps-gui/codeeditor.cpp
@@ -24,20 +24,27 @@
 #include <QDragEnterEvent>
 #include <QDropEvent>
 #include <QFileInfo>
+#include <QFont>
 #include <QIcon>
 #include <QKeySequence>
 #include <QMenu>
 #include <QMimeData>
 #include <QPainter>
+#include <QRect>
 #include <QRegularExpression>
 #include <QScrollBar>
 #include <QSettings>
 #include <QShortcut>
 #include <QStringListModel>
 #include <QTextBlock>
+#include <QTextCursor>
 #include <QTextDocumentFragment>
 #include <QUrl>
+#include <QVariant>
+#include <QWidget>
 
+#include <cstdlib>
+#include <cstring>
 #include <string>
 #include <vector>
 
diff --git a/tools/lammps-gui/codeeditor.h b/tools/lammps-gui/codeeditor.h
index 978dc41d3b..873b13e302 100644
--- a/tools/lammps-gui/codeeditor.h
+++ b/tools/lammps-gui/codeeditor.h
@@ -14,15 +14,23 @@
 #ifndef CODEEDITOR_H
 #define CODEEDITOR_H
 
-#include <QFont>
 #include <QMap>
 #include <QPlainTextEdit>
 #include <QString>
 #include <QStringList>
 
 class QCompleter;
-class QStringListModel;
+class QContextMenuEvent;
+class QDragEnterEvent;
+class QDropEvent;
+class QFont;
+class QKeyEvent;
+class QMimeData;
+class QPaintEvent;
+class QRect;
+class QResizeEvent;
 class QShortcut;
+class QWidget;
 
 class CodeEditor : public QPlainTextEdit {
     Q_OBJECT
diff --git a/tools/lammps-gui/fileviewer.cpp b/tools/lammps-gui/fileviewer.cpp
index f93039d809..e0c08c4e69 100644
--- a/tools/lammps-gui/fileviewer.cpp
+++ b/tools/lammps-gui/fileviewer.cpp
@@ -15,9 +15,7 @@
 
 #include "lammpsgui.h"
 
-#include <QAction>
 #include <QApplication>
-#include <QByteArray>
 #include <QFile>
 #include <QIcon>
 #include <QKeySequence>
diff --git a/tools/lammps-gui/imageviewer.cpp b/tools/lammps-gui/imageviewer.cpp
index 012a8681a5..5c1773a584 100644
--- a/tools/lammps-gui/imageviewer.cpp
+++ b/tools/lammps-gui/imageviewer.cpp
@@ -20,27 +20,27 @@
 #include <QApplication>
 #include <QClipboard>
 #include <QDir>
+#include <QFile>
 #include <QFileDialog>
+#include <QFileInfo>
 #include <QGuiApplication>
+#include <QIcon>
 #include <QImage>
 #include <QImageReader>
 #include <QKeySequence>
 #include <QLabel>
-#include <QLineEdit>
+#include <QMenu>
 #include <QMenuBar>
-#include <QMessageBox>
 #include <QPalette>
-#include <QPoint>
+#include <QPixmap>
 #include <QPushButton>
-#include <QScreen>
 #include <QScrollArea>
 #include <QScrollBar>
 #include <QSettings>
+#include <QSizePolicy>
 #include <QSpinBox>
-#include <QStatusBar>
+#include <QVariant>
 #include <QVBoxLayout>
-#include <QWheelEvent>
-#include <QWidgetAction>
 
 #include <cmath>
 
diff --git a/tools/lammps-gui/lammpsgui.cpp b/tools/lammps-gui/lammpsgui.cpp
index 18d4e67a2d..d42d59bca2 100644
--- a/tools/lammps-gui/lammpsgui.cpp
+++ b/tools/lammps-gui/lammpsgui.cpp
@@ -36,8 +36,6 @@
 #include <QLabel>
 #include <QLocale>
 #include <QMessageBox>
-#include <QMetaType>
-#include <QPlainTextEdit>
 #include <QProcess>
 #include <QProgressBar>
 #include <QPushButton>
@@ -46,15 +44,15 @@
 #include <QStatusBar>
 #include <QStringList>
 #include <QTextStream>
-#include <QThread>
 #include <QTimer>
 #include <QUrl>
 
+#include <cstdint>
+#include <cstdlib>
 #include <cstring>
 #include <string>
 
 #if defined(_OPENMP)
-#include <cstdlib>
 #include <omp.h>
 #endif
 
diff --git a/tools/lammps-gui/lammpsgui.h b/tools/lammps-gui/lammpsgui.h
index eb8618125b..29372efc1c 100644
--- a/tools/lammps-gui/lammpsgui.h
+++ b/tools/lammps-gui/lammpsgui.h
@@ -21,6 +21,7 @@
 #include <QPair>
 #include <QSpacerItem>
 #include <QString>
+#include <string>
 #include <vector>
 
 #include "lammpswrapper.h"
diff --git a/tools/lammps-gui/logwindow.cpp b/tools/lammps-gui/logwindow.cpp
index 56dce35179..4527bcb0dd 100644
--- a/tools/lammps-gui/logwindow.cpp
+++ b/tools/lammps-gui/logwindow.cpp
@@ -17,7 +17,6 @@
 
 #include <QAction>
 #include <QApplication>
-#include <QDir>
 #include <QFile>
 #include <QFileDialog>
 #include <QIcon>
diff --git a/tools/lammps-gui/main.cpp b/tools/lammps-gui/main.cpp
index d70e9d3e46..2d4b846025 100644
--- a/tools/lammps-gui/main.cpp
+++ b/tools/lammps-gui/main.cpp
@@ -13,8 +13,8 @@
 
 #include "lammpsgui.h"
 
+#include <qconfig-64.h>
 #include <QApplication>
-#include <QFileInfo>
 
 #include <cstdio>
 #include <cstring>
diff --git a/tools/lammps-gui/preferences.cpp b/tools/lammps-gui/preferences.cpp
index 207b68cb66..b601a9995f 100644
--- a/tools/lammps-gui/preferences.cpp
+++ b/tools/lammps-gui/preferences.cpp
@@ -23,7 +23,6 @@
 #include <QComboBox>
 #include <QCoreApplication>
 #include <QDialogButtonBox>
-#include <QDir>
 #include <QDoubleValidator>
 #include <QFileDialog>
 #include <QFontDialog>
@@ -40,7 +39,9 @@
 #include <QSpacerItem>
 #include <QSpinBox>
 #include <QTabWidget>
+#if defined(_OPENMP)
 #include <QThread>
+#endif
 #include <QVBoxLayout>
 
 #if defined(_OPENMP)
diff --git a/tools/lammps-gui/setvariables.cpp b/tools/lammps-gui/setvariables.cpp
index db5eb1cdea..6716429632 100644
--- a/tools/lammps-gui/setvariables.cpp
+++ b/tools/lammps-gui/setvariables.cpp
@@ -14,7 +14,6 @@
 #include "setvariables.h"
 
 #include <QDialogButtonBox>
-#include <QGridLayout>
 #include <QIcon>
 #include <QLabel>
 #include <QLineEdit>
diff --git a/tools/lammps-gui/slideshow.cpp b/tools/lammps-gui/slideshow.cpp
index dcc85fc34a..08b854becd 100644
--- a/tools/lammps-gui/slideshow.cpp
+++ b/tools/lammps-gui/slideshow.cpp
@@ -32,7 +32,6 @@
 #include <QProcess>
 #include <QPushButton>
 #include <QScreen>
-#include <QSettings>
 #include <QShortcut>
 #include <QSpacerItem>
 #include <QTemporaryFile>

From 8a13db457aaf97eb9f2134e638c94d0020a356e6 Mon Sep 17 00:00:00 2001
From: Axel Kohlmeyer <akohlmey@gmail.com>
Date: Mon, 29 Jul 2024 01:22:03 -0400
Subject: [PATCH 124/169] small fix

---
 tools/lammps-gui/setvariables.cpp | 1 +
 1 file changed, 1 insertion(+)

diff --git a/tools/lammps-gui/setvariables.cpp b/tools/lammps-gui/setvariables.cpp
index 6716429632..1b2a54df8a 100644
--- a/tools/lammps-gui/setvariables.cpp
+++ b/tools/lammps-gui/setvariables.cpp
@@ -19,6 +19,7 @@
 #include <QLineEdit>
 #include <QPushButton>
 #include <QSizePolicy>
+#include <QVBoxLayout>
 
 SetVariables::SetVariables(QList<QPair<QString, QString>> &_vars, QWidget *parent) :
     QDialog(parent), vars(_vars), layout(new QVBoxLayout)

From 20a1fc6a78642a6281ee855c8bb9c9ea1b83062d Mon Sep 17 00:00:00 2001
From: Axel Kohlmeyer <akohlmey@gmail.com>
Date: Mon, 29 Jul 2024 01:25:12 -0400
Subject: [PATCH 125/169] apply clang-format

---
 tools/lammps-gui/chartviewer.cpp | 8 ++++----
 tools/lammps-gui/imageviewer.cpp | 2 +-
 tools/lammps-gui/main.cpp        | 2 +-
 3 files changed, 6 insertions(+), 6 deletions(-)

diff --git a/tools/lammps-gui/chartviewer.cpp b/tools/lammps-gui/chartviewer.cpp
index afdcd2f667..2bbe029ebf 100644
--- a/tools/lammps-gui/chartviewer.cpp
+++ b/tools/lammps-gui/chartviewer.cpp
@@ -33,18 +33,18 @@
 #include <QSettings>
 #include <QSpacerItem>
 #include <QTextStream>
+#include <QVBoxLayout>
 #include <QValueAxis>
 #include <QVariant>
-#include <QVBoxLayout>
 
 #include <cmath>
 
 using namespace QtCharts;
 
 ChartWindow::ChartWindow(const QString &_filename, QWidget *parent) :
-    QWidget(parent), menu(new QMenuBar), file(new QMenu("&File")),
-    saveAsAct(nullptr), exportCsvAct(nullptr), exportDatAct(nullptr), exportYamlAct(nullptr),
-    closeAct(nullptr), stopAct(nullptr), quitAct(nullptr), filename(_filename)
+    QWidget(parent), menu(new QMenuBar), file(new QMenu("&File")), saveAsAct(nullptr),
+    exportCsvAct(nullptr), exportDatAct(nullptr), exportYamlAct(nullptr), closeAct(nullptr),
+    stopAct(nullptr), quitAct(nullptr), filename(_filename)
 {
     auto *top = new QHBoxLayout;
     menu->addMenu(file);
diff --git a/tools/lammps-gui/imageviewer.cpp b/tools/lammps-gui/imageviewer.cpp
index 5c1773a584..0894855a02 100644
--- a/tools/lammps-gui/imageviewer.cpp
+++ b/tools/lammps-gui/imageviewer.cpp
@@ -39,8 +39,8 @@
 #include <QSettings>
 #include <QSizePolicy>
 #include <QSpinBox>
-#include <QVariant>
 #include <QVBoxLayout>
+#include <QVariant>
 
 #include <cmath>
 
diff --git a/tools/lammps-gui/main.cpp b/tools/lammps-gui/main.cpp
index 2d4b846025..d7e8e66764 100644
--- a/tools/lammps-gui/main.cpp
+++ b/tools/lammps-gui/main.cpp
@@ -13,8 +13,8 @@
 
 #include "lammpsgui.h"
 
-#include <qconfig-64.h>
 #include <QApplication>
+#include <qconfig-64.h>
 
 #include <cstdio>
 #include <cstring>

From 204fc79211e38113db41a04c2c1f151d41e35613 Mon Sep 17 00:00:00 2001
From: Stan Moore <stamoor@sandia.gov>
Date: Mon, 29 Jul 2024 09:27:09 -0600
Subject: [PATCH 126/169] Remove unused var

---
 src/ML-UF3/pair_uf3.cpp | 1 -
 1 file changed, 1 deletion(-)

diff --git a/src/ML-UF3/pair_uf3.cpp b/src/ML-UF3/pair_uf3.cpp
index a952403287..1f91f25f5b 100644
--- a/src/ML-UF3/pair_uf3.cpp
+++ b/src/ML-UF3/pair_uf3.cpp
@@ -120,7 +120,6 @@ void PairUF3::settings(int narg, char **arg)
                "Invalid number of arguments for pair_style uf3"
                "  Are you using a 2-body or 2 & 3-body UF potential?");
   nbody_flag = utils::numeric(FLERR, arg[0], true, lmp);
-  const int num_of_elements = atom->ntypes;
   if (nbody_flag == 2) {
     pot_3b = false;
     manybody_flag = 0;

From 2ff43fc8bdcea65c0bf4edb5ee8937e1c292c386 Mon Sep 17 00:00:00 2001
From: Stan Moore <stamoor@sandia.gov>
Date: Mon, 29 Jul 2024 09:27:28 -0600
Subject: [PATCH 127/169] Fix compile issue

---
 src/KOKKOS/pair_uf3_kokkos.h | 3 +++
 1 file changed, 3 insertions(+)

diff --git a/src/KOKKOS/pair_uf3_kokkos.h b/src/KOKKOS/pair_uf3_kokkos.h
index 15c2832da1..ccdf543d5f 100644
--- a/src/KOKKOS/pair_uf3_kokkos.h
+++ b/src/KOKKOS/pair_uf3_kokkos.h
@@ -22,6 +22,7 @@
 // clang-format off
 PairStyle(uf3/kk,PairUF3Kokkos<LMPDeviceType>)
 PairStyle(uf3/kk/device,PairUF3Kokkos<LMPDeviceType>)
+PairStyle(uf3/kk/host,PairUF3Kokkos<LMPHostType>)
 // clang-format on
 #else
 
@@ -117,9 +118,11 @@ template <class DeviceType> class PairUF3Kokkos : public PairUF3 {
   std::vector<F_FLOAT> get_dncoefficients(const double *knots, const double coefficient) const;
 
   template <int EVFLAG>
+  KOKKOS_INLINE_FUNCTION
   void twobody(const int itype, const int jtype, const F_FLOAT r, F_FLOAT &evdwl,
                F_FLOAT &fpair) const;
   template <int EVFLAG>
+  KOKKOS_INLINE_FUNCTION
   void threebody(const int itype, const int jtype, const int ktype, const F_FLOAT value_rij,
                  const F_FLOAT value_rik, const F_FLOAT value_rjk, F_FLOAT &evdwl3,
                  F_FLOAT (&fforce)[3]) const;

From a4ad184d37ff4f745827940f99ed9461de0b78c1 Mon Sep 17 00:00:00 2001
From: Stan Moore <stamoor@sandia.gov>
Date: Mon, 29 Jul 2024 09:29:11 -0600
Subject: [PATCH 128/169] Fix Makefile build for UF3 with KOKKOS

---
 src/Depend.sh         | 4 ++++
 src/KOKKOS/Install.sh | 2 ++
 2 files changed, 6 insertions(+)

diff --git a/src/Depend.sh b/src/Depend.sh
index e55b100975..85542b21c0 100755
--- a/src/Depend.sh
+++ b/src/Depend.sh
@@ -195,6 +195,10 @@ if (test $1 = "ML-SNAP") then
   depend INTEL
 fi
 
+if (test $1 = "ML-UF3") then
+  depend KOKKOS
+fi
+
 if (test $1 = "CG-SPICA") then
   depend GPU
   depend KOKKOS
diff --git a/src/KOKKOS/Install.sh b/src/KOKKOS/Install.sh
index 94effc5d68..31359d4e4a 100755
--- a/src/KOKKOS/Install.sh
+++ b/src/KOKKOS/Install.sh
@@ -391,6 +391,8 @@ action pair_tersoff_mod_kokkos.cpp pair_tersoff_mod.cpp
 action pair_tersoff_mod_kokkos.h pair_tersoff_mod.h
 action pair_tersoff_zbl_kokkos.cpp pair_tersoff_zbl.cpp
 action pair_tersoff_zbl_kokkos.h pair_tersoff_zbl.h
+action pair_uf3_kokkos.cpp pair_uf3.cpp
+action pair_uf3_kokkos.h pair_uf3.h
 action pair_vashishta_kokkos.cpp pair_vashishta.cpp
 action pair_vashishta_kokkos.h pair_vashishta.h
 action pair_yukawa_kokkos.cpp

From d81bf66fe1f33cde34437677beaebd4333d02244 Mon Sep 17 00:00:00 2001
From: Stan Moore <stamoor@sandia.gov>
Date: Mon, 29 Jul 2024 09:29:40 -0600
Subject: [PATCH 129/169] Fix issues with new KOKKOS hybrid topo styles

---
 src/KOKKOS/dihedral_hybrid_kokkos.h | 12 ++++++------
 src/KOKKOS/improper_hybrid_kokkos.h |  6 +++---
 2 files changed, 9 insertions(+), 9 deletions(-)

diff --git a/src/KOKKOS/dihedral_hybrid_kokkos.h b/src/KOKKOS/dihedral_hybrid_kokkos.h
index 29a3d29689..6deb190f8f 100644
--- a/src/KOKKOS/dihedral_hybrid_kokkos.h
+++ b/src/KOKKOS/dihedral_hybrid_kokkos.h
@@ -11,7 +11,7 @@
    See the README file in the top-level LAMMPS directory.
 ------------------------------------------------------------------------- */
 
-#ifdef BOND_CLASS
+#ifdef DIHEDRAL_CLASS
 // clang-format off
 DihedralStyle(hybrid/kk,DihedralHybridKokkos);
 DihedralStyle(hybrid/kk/device,DihedralHybridKokkos);
@@ -20,8 +20,8 @@ DihedralStyle(hybrid/kk/host,DihedralHybridKokkos);
 #else
 
 // clang-format off
-#ifndef LMP_BOND_HYBRID_KOKKOS_H
-#define LMP_BOND_HYBRID_KOKKOS_H
+#ifndef LMP_DIHEDRAL_HYBRID_KOKKOS_H
+#define LMP_DIHEDRAL_HYBRID_KOKKOS_H
 
 #include "dihedral_hybrid.h"
 #include "kokkos_type.h"
@@ -40,13 +40,13 @@ class DihedralHybridKokkos : public DihedralHybrid {
   double memory_usage() override;
 
  private:
-  int maxbond_all;
+  int maxdihedral_all;
 
   class NeighborKokkos *neighborKK;
 
   DAT::tdual_int_1d k_map;       // which style each bond type points to
-  DAT::tdual_int_1d k_nbondlist; // # of bonds in sub-style bondlists
-  DAT::tdual_int_3d k_bondlist;  // bondlist for each sub-style
+  DAT::tdual_int_1d k_ndihedrallist; // # of bonds in sub-style bondlists
+  DAT::tdual_int_3d k_dihedrallist;  // bondlist for each sub-style
 
   void allocate() override;
   void deallocate() override;
diff --git a/src/KOKKOS/improper_hybrid_kokkos.h b/src/KOKKOS/improper_hybrid_kokkos.h
index f2a80f6a0c..78bafe5df6 100644
--- a/src/KOKKOS/improper_hybrid_kokkos.h
+++ b/src/KOKKOS/improper_hybrid_kokkos.h
@@ -11,7 +11,7 @@
    See the README file in the top-level LAMMPS directory.
 ------------------------------------------------------------------------- */
 
-#ifdef BOND_CLASS
+#ifdef IMPROPER_CLASS
 // clang-format off
 ImproperStyle(hybrid/kk,ImproperHybridKokkos);
 ImproperStyle(hybrid/kk/device,ImproperHybridKokkos);
@@ -20,8 +20,8 @@ ImproperStyle(hybrid/kk/host,ImproperHybridKokkos);
 #else
 
 // clang-format off
-#ifndef LMP_BOND_HYBRID_KOKKOS_H
-#define LMP_BOND_HYBRID_KOKKOS_H
+#ifndef LMP_IMPROPER_HYBRID_KOKKOS_H
+#define LMP_IMPROPER_HYBRID_KOKKOS_H
 
 #include "improper_hybrid.h"
 #include "kokkos_type.h"

From b773c122842065a9909991a099b53273245770cf Mon Sep 17 00:00:00 2001
From: Stan Moore <stamoor@sandia.gov>
Date: Mon, 29 Jul 2024 11:46:11 -0400
Subject: [PATCH 130/169] Tweak comment

---
 src/KOKKOS/dihedral_hybrid_kokkos.h | 6 +++---
 1 file changed, 3 insertions(+), 3 deletions(-)

diff --git a/src/KOKKOS/dihedral_hybrid_kokkos.h b/src/KOKKOS/dihedral_hybrid_kokkos.h
index 6deb190f8f..63a59505af 100644
--- a/src/KOKKOS/dihedral_hybrid_kokkos.h
+++ b/src/KOKKOS/dihedral_hybrid_kokkos.h
@@ -44,9 +44,9 @@ class DihedralHybridKokkos : public DihedralHybrid {
 
   class NeighborKokkos *neighborKK;
 
-  DAT::tdual_int_1d k_map;       // which style each bond type points to
-  DAT::tdual_int_1d k_ndihedrallist; // # of bonds in sub-style bondlists
-  DAT::tdual_int_3d k_dihedrallist;  // bondlist for each sub-style
+  DAT::tdual_int_1d k_map;       // which style each dihedral type points to
+  DAT::tdual_int_1d k_ndihedrallist; // # of dihedrals in sub-style dihedrallists
+  DAT::tdual_int_3d k_dihedrallist;  // dihedrallist for each sub-style
 
   void allocate() override;
   void deallocate() override;

From abb19890f93c69190ef18b56e2c34f0c344b95e5 Mon Sep 17 00:00:00 2001
From: Stan Moore <stamoor@sandia.gov>
Date: Mon, 29 Jul 2024 11:46:22 -0400
Subject: [PATCH 131/169] Fix another compiler warning

---
 src/KOKKOS/pair_uf3_kokkos.h | 2 +-
 1 file changed, 1 insertion(+), 1 deletion(-)

diff --git a/src/KOKKOS/pair_uf3_kokkos.h b/src/KOKKOS/pair_uf3_kokkos.h
index ccdf543d5f..952e2aba25 100644
--- a/src/KOKKOS/pair_uf3_kokkos.h
+++ b/src/KOKKOS/pair_uf3_kokkos.h
@@ -45,7 +45,7 @@ template <class DeviceType> class PairUF3Kokkos : public PairUF3 {
   void compute(int, int) override;
   void settings(int, char **) override;
   void coeff(int, char **) override;
-  void allocate();
+  void allocate() override;
   void init_style() override;
   void init_list(int, class NeighList *) override;    // needed for ptr to full neigh list
   double init_one(int, int) override;                 // needed for cutoff radius for neighbour list

From eeaa1eadebe85ce1d0d7604b58c6ef70fb3e5f3e Mon Sep 17 00:00:00 2001
From: Axel Kohlmeyer <akohlmey@gmail.com>
Date: Mon, 29 Jul 2024 11:57:09 -0400
Subject: [PATCH 132/169] add test for value tokenizer to check limits

---
 unittest/utils/test_tokenizer.cpp | 28 +++++++++++++++++++++++-----
 1 file changed, 23 insertions(+), 5 deletions(-)

diff --git a/unittest/utils/test_tokenizer.cpp b/unittest/utils/test_tokenizer.cpp
index 6db4a5fe5e..6b4e182cdb 100644
--- a/unittest/utils/test_tokenizer.cpp
+++ b/unittest/utils/test_tokenizer.cpp
@@ -11,11 +11,14 @@
    See the README file in the top-level LAMMPS directory.
 ------------------------------------------------------------------------- */
 
+#include "fmt/format.h"
 #include "lmptype.h"
 #include "tokenizer.h"
 #include "gmock/gmock.h"
 #include "gtest/gtest.h"
 
+#include <cstdint>
+
 using namespace LAMMPS_NS;
 using ::testing::Eq;
 
@@ -348,32 +351,47 @@ TEST(ValueTokenizer, bad_double)
 
 TEST(ValueTokenizer, valid_int)
 {
-    ValueTokenizer values("10");
+    ValueTokenizer values(fmt::format("10 -{} {}", MAXSMALLINT, MAXSMALLINT));
     ASSERT_EQ(values.next_int(), 10);
+    ASSERT_EQ(values.next_int(), -MAXSMALLINT);
+    ASSERT_EQ(values.next_int(), MAXSMALLINT);
 }
 
 TEST(ValueTokenizer, valid_tagint)
 {
-    ValueTokenizer values("42");
+    ValueTokenizer values(fmt::format("42 -{} {} -{} {}", MAXSMALLINT, MAXSMALLINT, MAXTAGINT, MAXTAGINT));
     ASSERT_EQ(values.next_tagint(), 42);
+    ASSERT_EQ(values.next_tagint(), -MAXSMALLINT);
+    ASSERT_EQ(values.next_tagint(), MAXSMALLINT);
+    ASSERT_EQ(values.next_tagint(), -MAXTAGINT);
+    ASSERT_EQ(values.next_tagint(), MAXTAGINT);
 }
 
 TEST(ValueTokenizer, valid_bigint)
 {
-    ValueTokenizer values("42");
+    ValueTokenizer values(fmt::format("42 -{} {} -{} {}", MAXSMALLINT, MAXSMALLINT, MAXBIGINT, MAXBIGINT));
     ASSERT_EQ(values.next_bigint(), 42);
+    ASSERT_EQ(values.next_bigint(), -MAXSMALLINT);
+    ASSERT_EQ(values.next_bigint(), MAXSMALLINT);
+    ASSERT_EQ(values.next_bigint(), -MAXBIGINT);
+    ASSERT_EQ(values.next_bigint(), MAXBIGINT);
 }
 
 TEST(ValueTokenizer, valid_double)
 {
-    ValueTokenizer values("3.14");
+    ValueTokenizer values("3.14 -0.00002 .1 " + std::to_string(MAXBIGINT));
     ASSERT_DOUBLE_EQ(values.next_double(), 3.14);
+    ASSERT_DOUBLE_EQ(values.next_double(), -0.00002);
+    ASSERT_DOUBLE_EQ(values.next_double(), 0.1);
+    ASSERT_DOUBLE_EQ(values.next_double(), MAXBIGINT);
 }
 
 TEST(ValueTokenizer, valid_double_with_exponential)
 {
-    ValueTokenizer values("3.14e22");
+    ValueTokenizer values(fmt::format("3.14e22 {} {}", DBL_MAX, DBL_MIN));
     ASSERT_DOUBLE_EQ(values.next_double(), 3.14e22);
+    ASSERT_DOUBLE_EQ(values.next_double(), DBL_MAX);
+    ASSERT_DOUBLE_EQ(values.next_double(), DBL_MIN);
 }
 
 TEST(ValueTokenizer, contains)

From d84b12ea63ef7c601bcc402844d16dbc6ce38c6a Mon Sep 17 00:00:00 2001
From: Axel Kohlmeyer <akohlmey@gmail.com>
Date: Mon, 29 Jul 2024 11:57:46 -0400
Subject: [PATCH 133/169] define EPSILON consistently as static constexp

---
 unittest/commands/test_groups.cpp       | 2 +-
 unittest/formats/test_atom_styles.cpp   | 2 +-
 unittest/formats/test_molecule_file.cpp | 2 +-
 3 files changed, 3 insertions(+), 3 deletions(-)

diff --git a/unittest/commands/test_groups.cpp b/unittest/commands/test_groups.cpp
index efeb00f685..4035a4a4d4 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-13;
+static constexpr double EPSILON = 1.0e-13;
 
 TEST_F(GroupTest, VariableFunctions)
 {
diff --git a/unittest/formats/test_atom_styles.cpp b/unittest/formats/test_atom_styles.cpp
index 68bc0a4437..921d469e31 100644
--- a/unittest/formats/test_atom_styles.cpp
+++ b/unittest/formats/test_atom_styles.cpp
@@ -88,7 +88,7 @@ static void create_molecule_files(const std::string &h2o_filename, const std::st
 // whether to print verbose output (i.e. not capturing LAMMPS screen output).
 bool verbose = false;
 
-const double EPSILON = 5.0e-14;
+static const double EPSILON = 5.0e-14;
 
 namespace LAMMPS_NS {
 using ::testing::Eq;
diff --git a/unittest/formats/test_molecule_file.cpp b/unittest/formats/test_molecule_file.cpp
index 743a8fbbfa..e11a8ea4f1 100644
--- a/unittest/formats/test_molecule_file.cpp
+++ b/unittest/formats/test_molecule_file.cpp
@@ -32,7 +32,7 @@ using testing::StrEq;
 
 using utils::split_words;
 
-const double EPSILON = 5.0e-14;
+static constexpr double EPSILON = 5.0e-14;
 
 #define test_name test_info_->name()
 

From 9c937113fd074b47a7e22eb9eb23c0400b8a5927 Mon Sep 17 00:00:00 2001
From: Axel Kohlmeyer <akohlmey@gmail.com>
Date: Mon, 29 Jul 2024 14:45:43 -0400
Subject: [PATCH 134/169] use strtoll() and strtod() instead of atoi(), atol(),
 atoll() and atof()

---
 src/tokenizer.cpp | 34 ++++++++++++++++++++++++++++++----
 1 file changed, 30 insertions(+), 4 deletions(-)

diff --git a/src/tokenizer.cpp b/src/tokenizer.cpp
index 6b87f0c421..2db7f1dd41 100644
--- a/src/tokenizer.cpp
+++ b/src/tokenizer.cpp
@@ -288,7 +288,14 @@ int ValueTokenizer::next_int()
 {
   std::string current = tokens.next();
   if (!utils::is_integer(current)) { throw InvalidIntegerException(current); }
-  return atoi(current.c_str());
+  const char *str = current.c_str();
+  char *end = nullptr;
+  auto val = std::strtoll(str, &end, 10);
+  // only partially converted
+  if ((str + current.size()) != end) { throw InvalidIntegerException(current); }
+  // out of range
+  if ((val < -MAXSMALLINT) || (val > MAXSMALLINT)) { throw InvalidIntegerException(current); }
+  return (int) val;
 }
 
 /*! Retrieve next token and convert to bigint
@@ -298,7 +305,14 @@ bigint ValueTokenizer::next_bigint()
 {
   std::string current = tokens.next();
   if (!utils::is_integer(current)) { throw InvalidIntegerException(current); }
-  return ATOBIGINT(current.c_str());
+  const char *str = current.c_str();
+  char *end = nullptr;
+  auto val = std::strtoll(str, &end, 10);
+  // only partially converted
+  if ((str + current.size()) != end) { throw InvalidIntegerException(current); }
+  // out of range
+  if ((val < -MAXBIGINT) || (val > MAXBIGINT)) { throw InvalidIntegerException(current); }
+  return (bigint) val;
 }
 
 /*! Retrieve next token and convert to tagint
@@ -308,7 +322,14 @@ tagint ValueTokenizer::next_tagint()
 {
   std::string current = tokens.next();
   if (!utils::is_integer(current)) { throw InvalidIntegerException(current); }
-  return ATOTAGINT(current.c_str());
+  const char *str = current.c_str();
+  char *end = nullptr;
+  auto val = std::strtoll(str, &end, 10);
+  // only partially converted
+  if ((str + current.size()) != end) { throw InvalidIntegerException(current); }
+  // out of range
+  if ((val < -MAXTAGINT) || (val > MAXTAGINT)) { throw InvalidIntegerException(current); }
+  return (tagint) val;
 }
 
 /*! Retrieve next token and convert to double
@@ -318,7 +339,12 @@ double ValueTokenizer::next_double()
 {
   std::string current = tokens.next();
   if (!utils::is_double(current)) { throw InvalidFloatException(current); }
-  return atof(current.c_str());
+  const char *str = current.c_str();
+  char *end = nullptr;
+  double val = std::strtod(str, &end);
+  // only partially converted
+  if ((str + current.size()) != end) { throw InvalidFloatException(current); }
+  return val;
 }
 
 /*! Skip over a given number of tokens

From 490f3e6890ef3bc271cc64ce50ea083c73cfeafc Mon Sep 17 00:00:00 2001
From: Axel Kohlmeyer <akohlmey@gmail.com>
Date: Mon, 29 Jul 2024 15:07:51 -0400
Subject: [PATCH 135/169] fix compilation

---
 tools/lammps-gui/chartviewer.h | 2 +-
 1 file changed, 1 insertion(+), 1 deletion(-)

diff --git a/tools/lammps-gui/chartviewer.h b/tools/lammps-gui/chartviewer.h
index e45f64b775..37a26c8b57 100644
--- a/tools/lammps-gui/chartviewer.h
+++ b/tools/lammps-gui/chartviewer.h
@@ -75,8 +75,8 @@ private:
 
 #include <QChartView>
 #include <QLineSeries>
+#include <QValueAxis>
 class QChart;
-class QValueAxis;
 
 namespace QtCharts {
 class ChartViewer : public QChartView {

From 36bec29736cd88ec6a1602ec72aedba56e6f9362 Mon Sep 17 00:00:00 2001
From: Axel Kohlmeyer <akohlmey@gmail.com>
Date: Mon, 29 Jul 2024 15:08:52 -0400
Subject: [PATCH 136/169] Revert "temporarily remove non-compiling KOKKOS
 sources"

This reverts commit 4a2901bd5e866e9330766bca68256ab8c2c4a117.
---
 src/KOKKOS/pair_uf3_kokkos.cpp | 1661 ++++++++++++++++++++++++++++++++
 src/KOKKOS/pair_uf3_kokkos.h   |  188 ++++
 2 files changed, 1849 insertions(+)
 create mode 100644 src/KOKKOS/pair_uf3_kokkos.cpp
 create mode 100644 src/KOKKOS/pair_uf3_kokkos.h

diff --git a/src/KOKKOS/pair_uf3_kokkos.cpp b/src/KOKKOS/pair_uf3_kokkos.cpp
new file mode 100644
index 0000000000..59112ddab0
--- /dev/null
+++ b/src/KOKKOS/pair_uf3_kokkos.cpp
@@ -0,0 +1,1661 @@
+/* ----------------------------------------------------------------------
+   LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
+   https://www.lammps.org/, Sandia National Laboratories
+   LAMMPS development team: developers@lammps.org
+
+   Copyright (2003) Sandia Corporation.  Under the terms of Contract
+   DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
+   certain rights in this software.  This software is distributed under
+   the GNU General Public License.
+
+   See the README file in the top-level LAMMPS directory.
+------------------------------------------------------------------------- */
+
+/* ----------------------------------------------------------------------
+   Contributing author: Ajinkya Hire (Univ. of Florida),
+                        Hendrik Kraß (Univ. of Constance),
+                        Matthias Rupp (Luxembourg Institute of Science and Technology),
+                        Richard Hennig (Univ of Florida)
+---------------------------------------------------------------------- */
+
+#include "pair_uf3.h"
+#include "pair_uf3_kokkos.h"
+
+#include "atom_kokkos.h"
+#include "atom_masks.h"
+#include "comm.h"
+#include "error.h"
+#include "force.h"
+#include "kokkos.h"
+#include "kokkos_type.h"
+#include "math_const.h"
+#include "math_special_kokkos.h"
+#include "memory.h"
+#include "memory_kokkos.h"
+#include "neigh_list_kokkos.h"
+#include "neigh_request.h"
+#include "neighbor.h"
+#include "pair_kokkos.h"
+#include "text_file_reader.h"
+
+#include <algorithm>
+#include <cmath>
+#include <utility>
+
+using namespace LAMMPS_NS;
+using namespace MathConst;
+using MathSpecialKokkos::cube;
+using MathSpecialKokkos::square;
+
+template <class DeviceType> PairUF3Kokkos<DeviceType>::PairUF3Kokkos(LAMMPS *lmp) : PairUF3(lmp)
+{
+  respa_enable = 0;
+
+  //kokkosable = 1;
+  atomKK = (AtomKokkos *) atom;
+  execution_space = ExecutionSpaceFromDevice<DeviceType>::space;
+  datamask_read = X_MASK | F_MASK | TAG_MASK | TYPE_MASK | ENERGY_MASK | VIRIAL_MASK;
+  datamask_modify = F_MASK | ENERGY_MASK | VIRIAL_MASK;
+
+}
+
+template <class DeviceType> PairUF3Kokkos<DeviceType>::~PairUF3Kokkos()
+{
+  if (!copymode) {
+    memoryKK->destroy_kokkos(k_eatom, eatom); //destory eatom from host, set it to nullptr
+                                              //Also set k_eatom to empty View
+    memoryKK->destroy_kokkos(k_vatom, vatom);
+    memoryKK->destroy_kokkos(k_cutsq,cutsq);
+    destroy_3d(k_cut_3b,cut_3b);
+    destroy_4d(k_min_cut_3b,min_cut_3b);
+    eatom = NULL;
+    vatom = NULL;
+    cvatom = NULL;
+  }
+}
+
+template <class DeviceType>
+template <typename TYPE>
+void PairUF3Kokkos<DeviceType>::destroy_3d(TYPE data, typename TYPE::value_type*** &array)
+{
+  if (array == nullptr) return;
+  data = TYPE();
+  memory->sfree(array);
+  array = nullptr;
+}
+
+template <class DeviceType>
+template <typename TYPE>
+void PairUF3Kokkos<DeviceType>::destroy_4d(TYPE data, typename TYPE::value_type**** &array)
+{
+  if (array == nullptr) return;
+  data = TYPE();
+  memory->sfree(array);
+  array = nullptr;
+}
+
+/* ----------------------------------------------------------------------
+ *     global settings
+ * ---------------------------------------------------------------------- */
+
+template <class DeviceType> void PairUF3Kokkos<DeviceType>::settings(int narg, char **arg)
+{
+  PairUF3::settings(narg, arg);
+  //1. Determines whether the simulation is 2-body or 2 and 3-body
+  //2. Set nbody_flag, num_of_elements, pot_3b
+}
+
+/* ----------------------------------------------------------------------
+ *    set coeffs for one or more type pairs
+ * ---------------------------------------------------------------------- */
+template <class DeviceType> void PairUF3Kokkos<DeviceType>::coeff(int narg, char **arg)
+{
+  PairUF3::coeff(narg,arg);
+  //Also calls allocate internally
+  //Grows arrays to the right dimensions --> setflag, cutsq, cut, knot_spacing_type_2b,
+  //knot_spacing_2b, n2b_knots_array_size, n2b_coeff_array_size, setflag_3b,
+  //cut_3b, cut_3b_list, min_cut_3b, knot_spacing_type_3b, knot_spacing_3b,
+  //tot_interaction_count_3b, map_3b, n3b_knots_array_size, n3b_coeff_array_size,
+  //neighshort
+  //
+  //Also reads the pot_files_internally
+
+}
+
+template<class DeviceType>
+void PairUF3Kokkos<DeviceType>::allocate()
+{
+  if (!allocated) PairUF3::allocate();
+  int n = atom->ntypes;
+  memory->destroy(cutsq); //Why are we destroying cutsq? cutsq is allocated when
+  //PairUF3::coeff or PairUF3::allocate is called; in the next step when k_cutsq
+  //is created cutsq is set to point to the host array of k_cutsq
+  //memory->destroy(cut_3b);
+
+  memoryKK->create_kokkos(k_cutsq,cutsq,n+1,n+1,"pair:cutsq");
+  d_cutsq = k_cutsq.template view<DeviceType>(); //assignment; get the device
+  //view of k_cutsq and assign it to d_cutsq; in the header file we just
+  //decleared d_cutsq's type
+  memoryKK->create_kokkos(k_cut_3b,n+1,n+1,n+1,"threebody:cut");
+  memoryKK->create_kokkos(k_min_cut_3b,n+1,n+1,n+1,3,"threebody:cut");
+  d_cut_3b = k_cut_3b.template view<DeviceType>();
+  d_min_cut_3b = k_min_cut_3b.template view<DeviceType>();
+}
+
+
+/* ----------------------------------------------------------------------
+   init specific to this pair style
+------------------------------------------------------------------------- */
+
+template <class DeviceType> void PairUF3Kokkos<DeviceType>::init_style()
+{
+
+  PairUF3::init_style();
+
+  neighflag = lmp->kokkos->neighflag;
+
+  auto request = neighbor->find_request(this);
+  request->set_kokkos_host(std::is_same<DeviceType, LMPHostType>::value &&
+                           !std::is_same<DeviceType, LMPDeviceType>::value);
+  request->set_kokkos_device(std::is_same<DeviceType, LMPDeviceType>::value);
+
+  request->enable_full();
+  request->enable_ghost();
+}
+
+/* ----------------------------------------------------------------------
+   init list sets the pointer to full neighbour list requested in previous function
+------------------------------------------------------------------------- */
+
+template <class DeviceType>
+void PairUF3Kokkos<DeviceType>::init_list(int /*id*/, class NeighList *ptr)
+{
+  list = ptr;
+}
+
+/* ----------------------------------------------------------------------
+   init for one type pair i,j and corresponding j,i
+------------------------------------------------------------------------- */
+template <class DeviceType> double PairUF3Kokkos<DeviceType>::init_one(int i, int j)
+{
+  double cutone = PairUF3::init_one(i, j);
+
+  if (!coefficients_created) create_coefficients();
+
+  k_cutsq.h_view(i,j) = k_cutsq.h_view(j,i) = cutone*cutone; //Update the k_cutsq's
+  //host memory
+  k_cutsq.template modify<LMPHostType>(); //Record that k_cutsq's host memory has
+  //been modified
+
+  return cutone;
+}
+
+template <class DeviceType> void PairUF3Kokkos<DeviceType>::create_coefficients()
+{
+  const int num_of_elements = atom->ntypes;
+  coefficients_created = 1;
+
+  if (pot_3b) {
+    for (int i = 1; i < num_of_elements + 1; i++) {
+      for (int j = 1; j < num_of_elements + 1; j++) {
+        for (int k = 1; k < num_of_elements + 1; k++) {
+          k_cut_3b.h_view(i,j,k) = cut_3b[i][j][k];
+
+          // Notice the order of min_cut_3b[i][j][k]
+          //In min_cut_3b[i][j][k],
+          //min_cut_3b[i][j][k][0] is the knot_vector along jk,
+          //min_cut_3b[i][j][k][1] is the knot_vector along ik,
+          //min_cut_3b[i][j][k][2] is the knot_vector along ij,
+          //see pair_uf3.cpp for more details
+          k_min_cut_3b.h_view(i,j,k,0) = min_cut_3b[i][j][k][0];
+          k_min_cut_3b.h_view(i,j,k,1) = min_cut_3b[i][j][k][1];
+          k_min_cut_3b.h_view(i,j,k,2) = min_cut_3b[i][j][k][2];
+        }
+      }
+    }
+    k_cut_3b.template modify<LMPHostType>();
+    k_min_cut_3b.template modify<LMPHostType>();
+  }
+
+  //No allocation on device for --> setflag, cut, knot_spacing_type_2b,
+  //n2b_knot, n2b_coeff, n2b_knot[i], n2b_coeff[i], setflag_3b, cut_3b,
+  //cut_3b_list, min_cut_3b, knot_spacing_type_3b, cut_3b_list, n3b_knot_matrix,
+  //neighshort
+
+  //UFBS2b and UFBS3b are array of objects. Bad idea to use kokkos view(array)
+  //for it
+  create_2b_coefficients();
+  if (pot_3b) create_3b_coefficients();
+
+}
+
+template <class DeviceType> void PairUF3Kokkos<DeviceType>::create_2b_coefficients()
+{
+  const int num_of_elements = atom->ntypes;
+
+  // Setup interaction pair map
+  //TODO: Instead of using map2b and map3b use simple indexing
+  Kokkos::realloc(map2b, num_of_elements + 1, num_of_elements + 1);
+  auto map2b_view = Kokkos::create_mirror(map2b);
+
+  int interaction_count = 0;
+  for (int i = 1; i < num_of_elements + 1; i++) {
+    for (int j = i; j < num_of_elements + 1; j++) {
+      map2b_view(i, j) = interaction_count;
+      map2b_view(j, i) = interaction_count++;
+    }
+  }
+  Kokkos::deep_copy(map2b, map2b_view);
+
+  // Count max knots for array size
+
+  int max_knots = max_num_knots_2b;
+
+  // Copy coefficients to view
+
+  Kokkos::realloc(d_coefficients_2b, interaction_count, max_knots - 4);
+  auto d_coefficients_2b_view = Kokkos::create_mirror(d_coefficients_2b);
+
+  for (int i = 1; i < num_of_elements + 1; i++) {
+    for (int j = i; j < num_of_elements + 1; j++) {
+      for (int k = 0; k < max_num_coeff_2b; k++) {
+        d_coefficients_2b_view(map2b_view(i, j), k) = n2b_coeff_array[i][j][k];
+      }
+    }
+  }
+  Kokkos::deep_copy(d_coefficients_2b, d_coefficients_2b_view);
+
+  // Copy knots from array to view
+
+  Kokkos::realloc(d_n2b_knot, interaction_count, max_knots);
+  Kokkos::realloc(d_n2b_knot_spacings, interaction_count);
+  auto d_n2b_knot_view = Kokkos::create_mirror(d_n2b_knot);
+  auto d_n2b_knot_spacings_view = Kokkos::create_mirror(d_n2b_knot_spacings);
+
+  for (int i = 1; i < num_of_elements + 1; i++) {
+    for (int j = i; j < num_of_elements + 1; j++) {
+      for (int k = 0; k < max_num_knots_2b; k++) {
+        d_n2b_knot_view(map2b_view(i, j), k) = n2b_knots_array[i][j][k];
+      }
+      d_n2b_knot_spacings_view(map2b_view(i, j)) = n2b_knots_array[i][j][4] - n2b_knots_array[i][j][3];
+    }
+  }
+
+  Kokkos::deep_copy(d_n2b_knot, d_n2b_knot_view);
+  Kokkos::deep_copy(d_n2b_knot_spacings, d_n2b_knot_spacings_view);
+  // Set spline constants
+
+  Kokkos::realloc(constants_2b, interaction_count, max_knots - 4);
+  auto constants_2b_view = Kokkos::create_mirror(constants_2b);
+
+  for (int i = 1; i < num_of_elements + 1; i++) {
+    for (int j = i; j < num_of_elements + 1; j++) {
+      for (int l = 0; l < n2b_knots_array_size[i][j] - 4; l++) {
+        //n2b_knot[i][j].size() - 4; l++) {
+        auto c = get_constants(&n2b_knots_array[i][j][l], n2b_coeff_array[i][j][l]);
+        for (int k = 0; k < 16; k++)
+          constants_2b_view(map2b_view(i, j), l, k) = (std::isinf(c[k]) || std::isnan(c[k])) ? 0
+                                                                                             : c[k];
+      }
+    }
+  }
+  Kokkos::deep_copy(constants_2b, constants_2b_view);
+
+  Kokkos::realloc(dnconstants_2b, interaction_count, max_knots - 5);
+  auto dnconstants_2b_view = Kokkos::create_mirror(dnconstants_2b);
+
+  for (int i = 1; i < num_of_elements + 1; i++) {
+    for (int j = i; j < num_of_elements + 1; j++) {
+      for (int l = 0; l < n2b_knots_array_size[i][j] - 5; l++) {
+        double dntemp4 = 3 / (n2b_knots_array[i][j][l + 4] - n2b_knots_array[i][j][l + 1]);
+        double coeff = (n2b_coeff_array[i][j][l + 1] - n2b_coeff_array[i][j][l]) * dntemp4;
+        auto c = get_dnconstants(&n2b_knots_array[i][j][l + 1], coeff);
+        for (int k = 0; k < 9; k++)
+          dnconstants_2b_view(map2b_view(i, j), l, k) =
+              (std::isinf(c[k]) || std::isnan(c[k])) ? 0 : c[k];
+      }
+    }
+  }
+  Kokkos::deep_copy(dnconstants_2b, dnconstants_2b_view);
+}
+
+template <class DeviceType> void PairUF3Kokkos<DeviceType>::create_3b_coefficients()
+{
+  const int num_of_elements = atom->ntypes;
+  // Init interaction map for 3B
+
+  Kokkos::realloc(map3b, num_of_elements + 1, num_of_elements + 1, num_of_elements + 1);
+  auto map3b_view = Kokkos::create_mirror(map3b);
+
+  int interaction_count = 0;
+  for (int i = 1; i < num_of_elements + 1; i++) {
+    for (int j = 1; j < num_of_elements + 1; j++) {
+      for (int k = 1; k < num_of_elements + 1; k++) {
+        map3b_view(i, j, k) = interaction_count;
+        interaction_count++;
+      }
+    }
+  }
+  Kokkos::deep_copy(map3b, map3b_view);
+
+  // Count max knots for view
+
+  int max_knots = max_num_knots_3b;
+  //In n3b_knot_matrix[i][j][k],
+  //n3b_knot_matrix[i][j][k][0] is the knot_vector along jk,
+  //n3b_knot_matrix[i][j][k][1] is the knot_vector along ik,
+  //n3b_knot_matrix[i][j][k][2] is the knot_vector along ij,
+  //see pair_uf3.cpp for more details
+
+
+  // Init knot matrix view
+
+  Kokkos::realloc(d_n3b_knot_matrix, interaction_count, 3, max_knots);
+  Kokkos::realloc(d_n3b_knot_matrix_spacings, interaction_count, 3);
+  auto d_n3b_knot_matrix_view = Kokkos::create_mirror(d_n3b_knot_matrix);
+  auto d_n3b_knot_matrix_spacings_view = Kokkos::create_mirror(d_n3b_knot_matrix_spacings);
+
+  for (int i = 1; i < num_of_elements + 1; i++)
+    for (int j = 1; j < num_of_elements + 1; j++)
+      for (int k = 1; k < num_of_elements + 1; k++) {
+        for (int m = 0; m < n3b_knots_array_size[map_3b[i][j][k]][0]; m++)
+          d_n3b_knot_matrix_view(map3b_view(i, j, k), 0, m) =
+              n3b_knots_array[map_3b[i][j][k]][0][m];
+        for (int m = 0; m < n3b_knots_array_size[map_3b[i][j][k]][1]; m++)
+          d_n3b_knot_matrix_view(map3b_view(i, j, k), 1, m) =
+              n3b_knots_array[map_3b[i][j][k]][1][m];
+        for (int m = 0; m < n3b_knots_array_size[map_3b[i][j][k]][2]; m++)
+          d_n3b_knot_matrix_view(map3b_view(i, j, k), 2, m) =
+              n3b_knots_array[map_3b[i][j][k]][2][m];
+
+        d_n3b_knot_matrix_spacings_view(map3b_view(i, j, k),2) =
+            n3b_knots_array[map_3b[i][j][k]][2][4] - n3b_knots_array[map_3b[i][j][k]][2][3];
+
+        d_n3b_knot_matrix_spacings_view(map3b_view(i, j, k),1) =
+            n3b_knots_array[map_3b[i][j][k]][1][4] - n3b_knots_array[map_3b[i][j][k]][1][3];
+
+        d_n3b_knot_matrix_spacings_view(map3b_view(i, j, k),0) =
+            n3b_knots_array[map_3b[i][j][k]][0][4] - n3b_knots_array[map_3b[i][j][k]][0][3];
+      }
+  Kokkos::deep_copy(d_n3b_knot_matrix, d_n3b_knot_matrix_view);
+  Kokkos::deep_copy(d_n3b_knot_matrix_spacings, d_n3b_knot_matrix_spacings_view);
+
+  // Set knots spacings
+
+  Kokkos::realloc(d_n3b_knot_spacings, interaction_count, 3);
+  auto d_n3b_knot_spacings_view = Kokkos::create_mirror(d_n3b_knot_spacings);
+
+  for (int i = 1; i < num_of_elements + 1; i++) {
+    for (int j = 1; j < num_of_elements + 1; j++) {
+      for (int k = 1; k < num_of_elements + 1; k++) {
+        d_n3b_knot_spacings_view(map3b_view(i, j, k), 0) =
+            1 / (n3b_knots_array[map_3b[i][j][k]][0][5] - n3b_knots_array[map_3b[i][j][k]][0][4]);
+
+        d_n3b_knot_spacings_view(map3b_view(i, j, k), 1) =
+            1 / (n3b_knots_array[map_3b[i][j][k]][1][5] - n3b_knots_array[map_3b[i][j][k]][1][4]);
+
+        d_n3b_knot_spacings_view(map3b_view(i, j, k), 2) =
+            1 / (n3b_knots_array[map_3b[i][j][k]][2][5] - n3b_knots_array[map_3b[i][j][k]][2][4]);
+      }
+    }
+  }
+  Kokkos::deep_copy(d_n3b_knot_spacings, d_n3b_knot_spacings_view);
+
+  // Copy coefficients
+
+  Kokkos::realloc(d_coefficients_3b, interaction_count, max_knots - 4, max_knots - 4,
+                  max_knots - 4);
+  auto d_coefficients_3b_view = Kokkos::create_mirror(d_coefficients_3b);
+
+  for (int n = 1; n < num_of_elements + 1; n++) {
+    for (int m = 1; m < num_of_elements + 1; m++) {
+      for (int o = 1; o < num_of_elements + 1; o++) {
+        for (int i = 0; i < n3b_coeff_array_size[map_3b[n][m][o]][0]; i++) {
+          for (int j = 0; j < n3b_coeff_array_size[map_3b[n][m][o]][1]; j++) {
+            for (int k = 0; k < n3b_coeff_array_size[map_3b[n][m][o]][2]; k++) {
+              d_coefficients_3b_view(map3b_view(n, m, o), i, j, k) =
+                  n3b_coeff_array[map_3b[n][m][o]][i][j][k];
+            }
+          }
+        }
+      }
+    }
+  }
+  Kokkos::deep_copy(d_coefficients_3b, d_coefficients_3b_view);
+  //
+  // Create derivative coefficients
+
+  // TODO: Shrink size
+  Kokkos::realloc(d_dncoefficients_3b, interaction_count, 3, max_knots - 4, max_knots - 4,
+                  max_knots - 4);
+  auto d_dncoefficients_3b_view = Kokkos::create_mirror(d_dncoefficients_3b);
+
+  //Notice the order for d_dncoefficients_3b_view(map3b_view(n, m, o), X, i, j, k)
+  //d_dncoefficients_3b_view(map3b_view(n, m, o), 2, i, j, k) --> coeff for rjk
+  //d_dncoefficients_3b_view(map3b_view(n, m, o), 1, i, j, k) --> coeff for rik
+  //d_dncoefficients_3b_view(map3b_view(n, m, o), 0, i, j, k) --> coeff for rij
+  //
+  //This is because-
+  //In n3b_knot_matrix[i][j][k],
+  //n3b_knot_matrix[i][j][k][0] is the knot_vector along jk,
+  //n3b_knot_matrix[i][j][k][1] is the knot_vector along ik,
+  //n3b_knot_matrix[i][j][k][2] is the knot_vector along ij,
+  //see pair_uf3.cpp for more details
+
+  for (int n = 1; n < num_of_elements + 1; n++) {
+    for (int m = 1; m < num_of_elements + 1; m++) {
+      for (int o = 1; o < num_of_elements + 1; o++) {
+        int coeff_dim1 = n3b_coeff_array_size[map_3b[n][m][o]][0];
+        int coeff_dim2 = n3b_coeff_array_size[map_3b[n][m][o]][1];
+        int coeff_dim3 = n3b_coeff_array_size[map_3b[n][m][o]][2];
+        for (int i = 0; i < coeff_dim1; i++) {
+          for (int j = 0; j < coeff_dim2; j++) {
+            for (int k = 0; k < coeff_dim3; k++) {
+              F_FLOAT dntemp4 =
+                  3 / (n3b_knots_array[map_3b[n][m][o]][0][k + 4] - n3b_knots_array[map_3b[n][m][o]][0][k + 1]);
+
+              d_dncoefficients_3b_view(map3b_view(n, m, o), 2, i, j, k) =
+                  (n3b_coeff_array[map_3b[n][m][o]][i][j][k + 1] - n3b_coeff_array[map_3b[n][m][o]][i][j][k]) * dntemp4;
+            }
+          }
+        }
+
+        for (int i = 0; i < coeff_dim1; i++) {
+          std::vector<std::vector<F_FLOAT>> dncoeff_vect2;
+          for (int j = 0; j < coeff_dim2; j++) {
+            F_FLOAT dntemp4 =
+                3 / (n3b_knots_array[map_3b[n][m][o]][1][j + 4] - n3b_knots_array[map_3b[n][m][o]][1][j + 1]);
+
+            std::vector<F_FLOAT> dncoeff_vect;
+            for (int k = 0; k < coeff_dim3; k++) {
+              d_dncoefficients_3b_view(map3b_view(n, m, o), 1, i, j, k) =
+                  (n3b_coeff_array[map_3b[n][m][o]][i][j + 1][k] - n3b_coeff_array[map_3b[n][m][o]][i][j][k]) * dntemp4;
+            }
+          }
+        }
+
+        for (int i = 0; i < coeff_dim1; i++) {
+          F_FLOAT dntemp4 =
+              3 / (n3b_knots_array[map_3b[n][m][o]][2][i + 4] - n3b_knots_array[map_3b[n][m][o]][2][i + 1]);
+          for (int j = 0; j < coeff_dim2; j++) {
+            for (int k = 0; k < coeff_dim3; k++) {
+              d_dncoefficients_3b_view(map3b_view(n, m, o), 0, i, j, k) =
+                  (n3b_coeff_array[map_3b[n][m][o]][i + 1][j][k] - n3b_coeff_array[map_3b[n][m][o]][i][j][k]) * dntemp4;
+            }
+          }
+        }
+      }
+    }
+  }
+  Kokkos::deep_copy(d_dncoefficients_3b, d_dncoefficients_3b_view);
+
+  // Set spline constants
+
+  Kokkos::realloc(constants_3b, interaction_count, 3, max_knots - 4);
+  auto constants_3b_view = Kokkos::create_mirror(constants_3b);
+
+  //In n3b_knot_matrix[i][j][k],
+  //n3b_knot_matrix[i][j][k][0] is the knot_vector along jk,
+  //n3b_knot_matrix[i][j][k][1] is the knot_vector along ik,
+  //n3b_knot_matrix[i][j][k][2] is the knot_vector along ij,
+  //see pair_uf3.cpp for more details
+  for (int n = 1; n < num_of_elements + 1; n++) {
+    for (int m = 1; m < num_of_elements + 1; m++) {
+      for (int o = 1; o < num_of_elements + 1; o++) {
+        for (int l = 0; l < n3b_knots_array_size[map_3b[n][m][o]][2] - 4; l++) {
+          auto c = get_constants(&n3b_knots_array[map_3b[n][m][o]][2][l], 1);
+          for (int k = 0; k < 16; k++)
+            constants_3b_view(map3b_view(n, m, o), 0, l, k) =
+                (std::isinf(c[k]) || std::isnan(c[k])) ? 0 : c[k];
+        }
+        for (int l = 0; l < n3b_knots_array_size[map_3b[n][m][o]][1] - 4; l++) {
+          auto c = get_constants(&n3b_knots_array[map_3b[n][m][o]][1][l], 1);
+          for (int k = 0; k < 16; k++)
+            constants_3b_view(map3b_view(n, m, o), 1, l, k) =
+                (std::isinf(c[k]) || std::isnan(c[k])) ? 0 : c[k];
+        }
+        for (int l = 0; l < n3b_knots_array_size[map_3b[n][m][o]][0] -4; l++) {
+          auto c = get_constants(&n3b_knots_array[map_3b[n][m][o]][0][l], 1);
+          for (int k = 0; k < 16; k++)
+            constants_3b_view(map3b_view(n, m, o), 2, l, k) =
+                (std::isinf(c[k]) || std::isnan(c[k])) ? 0 : c[k];
+        }
+      }
+    }
+  }
+  Kokkos::deep_copy(constants_3b, constants_3b_view);
+
+  Kokkos::realloc(dnconstants_3b, interaction_count, 3, max_knots - 6);
+  auto dnconstants_3b_view = Kokkos::create_mirror(dnconstants_3b);
+
+  for (int n = 1; n < num_of_elements + 1; n++) {
+    for (int m = 1; m < num_of_elements + 1; m++) {
+      for (int o = 1; o < num_of_elements + 1; o++) {
+        for (int l = 1; l < n3b_knots_array_size[map_3b[n][m][o]][2] - 5; l++) {
+          auto c = get_dnconstants(&n3b_knots_array[map_3b[n][m][o]][2][l], 1);
+          for (int k = 0; k < 9; k++)
+            dnconstants_3b_view(map3b_view(n, m, o), 0, l - 1, k) =
+                (std::isinf(c[k]) || std::isnan(c[k])) ? 0 : c[k];
+        }
+        for (int l = 1; l < n3b_knots_array_size[map_3b[n][m][o]][1] - 5; l++) {
+          auto c = get_dnconstants(&n3b_knots_array[map_3b[n][m][o]][1][l], 1);
+          for (int k = 0; k < 9; k++)
+            dnconstants_3b_view(map3b_view(n, m, o), 1, l - 1, k) =
+                (std::isinf(c[k]) || std::isnan(c[k])) ? 0 : c[k];
+        }
+        for (int l = 1; l < n3b_knots_array_size[map_3b[n][m][o]][0] - 5; l++) {
+          auto c = get_dnconstants(&n3b_knots_array[map_3b[n][m][o]][0][l], 1);
+          for (int k = 0; k < 9; k++)
+            dnconstants_3b_view(map3b_view(n, m, o), 2, l - 1, k) =
+                (std::isinf(c[k]) || std::isnan(c[k])) ? 0 : c[k];
+        }
+      }
+    }
+  }
+  Kokkos::deep_copy(dnconstants_3b, dnconstants_3b_view);
+}
+
+template <class DeviceType>
+template <int EVFLAG>
+KOKKOS_INLINE_FUNCTION void PairUF3Kokkos<DeviceType>::twobody(const int itype, const int jtype,
+                                                               const F_FLOAT r, F_FLOAT &evdwl,
+                                                               F_FLOAT &fpair) const
+{
+
+  // Find knot starting position
+  int interaction_id = map2b(itype, jtype);
+  int start_index = 3;
+  while (r > d_n2b_knot(interaction_id, start_index + 1)) start_index++;
+  //int start_index = 3+(int)((r-d_n2b_knot(interaction_id,0))/d_n2b_knot_spacings(interaction_id));
+
+  F_FLOAT r_values[4];
+  r_values[0] = 1;
+  r_values[1] = r;
+  r_values[2] = r_values[1] * r_values[1];
+
+  if (EVFLAG) {
+    r_values[3] = r_values[2] * r_values[1];
+    // Calculate energy
+    evdwl = constants_2b(interaction_id, start_index, 0);
+    evdwl += r_values[1] * constants_2b(interaction_id, start_index, 1);
+    evdwl += r_values[2] * constants_2b(interaction_id, start_index, 2);
+    evdwl += r_values[3] * constants_2b(interaction_id, start_index, 3);
+    evdwl += constants_2b(interaction_id, start_index - 1, 4);
+    evdwl += r_values[1] * constants_2b(interaction_id, start_index - 1, 5);
+    evdwl += r_values[2] * constants_2b(interaction_id, start_index - 1, 6);
+    evdwl += r_values[3] * constants_2b(interaction_id, start_index - 1, 7);
+    evdwl += constants_2b(interaction_id, start_index - 2, 8);
+    evdwl += r_values[1] * constants_2b(interaction_id, start_index - 2, 9);
+    evdwl += r_values[2] * constants_2b(interaction_id, start_index - 2, 10);
+    evdwl += r_values[3] * constants_2b(interaction_id, start_index - 2, 11);
+    evdwl += constants_2b(interaction_id, start_index - 3, 12);
+    evdwl += r_values[1] * constants_2b(interaction_id, start_index - 3, 13);
+    evdwl += r_values[2] * constants_2b(interaction_id, start_index - 3, 14);
+    evdwl += r_values[3] * constants_2b(interaction_id, start_index - 3, 15);
+  }
+
+  // Calculate force
+  fpair = dnconstants_2b(interaction_id, start_index - 1, 0);
+  fpair += r_values[1] * dnconstants_2b(interaction_id, start_index - 1, 1);
+  fpair += r_values[2] * dnconstants_2b(interaction_id, start_index - 1, 2);
+  fpair += dnconstants_2b(interaction_id, start_index - 2, 3);
+  fpair += r_values[1] * dnconstants_2b(interaction_id, start_index - 2, 4);
+  fpair += r_values[2] * dnconstants_2b(interaction_id, start_index - 2, 5);
+  fpair += dnconstants_2b(interaction_id, start_index - 3, 6);
+  fpair += r_values[1] * dnconstants_2b(interaction_id, start_index - 3, 7);
+  fpair += r_values[2] * dnconstants_2b(interaction_id, start_index - 3, 8);
+}
+
+template <class DeviceType>
+template <int EVFLAG>
+KOKKOS_INLINE_FUNCTION void PairUF3Kokkos<DeviceType>::threebody(
+    const int itype, const int jtype, const int ktype, const F_FLOAT value_rij,
+    const F_FLOAT value_rik, const F_FLOAT value_rjk, F_FLOAT &evdwl, F_FLOAT (&fforce)[3]) const
+{
+  evdwl = 0;
+  fforce[0] = 0;
+  fforce[1] = 0;
+  fforce[2] = 0;
+
+  F_FLOAT evals[3][4];
+  F_FLOAT dnevals[3][4];
+  int start_indices[3];
+  F_FLOAT r[3] = {value_rij, value_rik, value_rjk};
+  int interaction_id = map3b(itype, jtype, ktype);
+
+  auto coefficients =
+      Kokkos::subview(d_coefficients_3b, interaction_id, Kokkos::ALL, Kokkos::ALL, Kokkos::ALL);
+  auto dncoefficients = Kokkos::subview(d_dncoefficients_3b, interaction_id, Kokkos::ALL,
+                                        Kokkos::ALL, Kokkos::ALL, Kokkos::ALL);
+  //Notice the 2-d in d_n3b_knot_matrix
+  //
+  //In d_n3b_knot_matrix[i][j][k],
+  //d_n3b_knot_matrix[i][j][k][0] is the knot_vector along jk,
+  //d_n3b_knot_matrix[i][j][k][1] is the knot_vector along ik,
+  //d_n3b_knot_matrix[i][j][k][2] is the knot_vector along ij,
+  //
+  //and r[0] = rij, r[1] = rik and r[2] = rjk
+  //see n3b_knot_matrix and pair_uf3.cpp for more details
+  for (int d = 0; d < 3; d++) {
+    start_indices[d] = 3;
+    while (r[d] > d_n3b_knot_matrix(interaction_id, 2-d, start_indices[d] + 1)) start_indices[d]++;
+    //start_indices[d] = 3+(int)((r[d]-d_n3b_knot_matrix(interaction_id, 2-d, 0))/d_n3b_knot_matrix_spacings(interaction_id, 2-d));
+
+    F_FLOAT r_values[4];
+    r_values[0] = 1;
+    r_values[1] = r[d];
+    r_values[2] = r_values[1] * r_values[1];
+
+    r_values[3] = r_values[2] * r_values[1];
+
+    // Calculate energy
+    evals[d][0] = constants_3b(interaction_id, d, start_indices[d], 0);
+    evals[d][0] += r_values[1] * constants_3b(interaction_id, d, start_indices[d], 1);
+    evals[d][0] += r_values[2] * constants_3b(interaction_id, d, start_indices[d], 2);
+    evals[d][0] += r_values[3] * constants_3b(interaction_id, d, start_indices[d], 3);
+    evals[d][1] = constants_3b(interaction_id, d, start_indices[d] - 1, 4);
+    evals[d][1] += r_values[1] * constants_3b(interaction_id, d, start_indices[d] - 1, 5);
+    evals[d][1] += r_values[2] * constants_3b(interaction_id, d, start_indices[d] - 1, 6);
+    evals[d][1] += r_values[3] * constants_3b(interaction_id, d, start_indices[d] - 1, 7);
+    evals[d][2] = constants_3b(interaction_id, d, start_indices[d] - 2, 8);
+    evals[d][2] += r_values[1] * constants_3b(interaction_id, d, start_indices[d] - 2, 9);
+    evals[d][2] += r_values[2] * constants_3b(interaction_id, d, start_indices[d] - 2, 10);
+    evals[d][2] += r_values[3] * constants_3b(interaction_id, d, start_indices[d] - 2, 11);
+    evals[d][3] = constants_3b(interaction_id, d, start_indices[d] - 3, 12);
+    evals[d][3] += r_values[1] * constants_3b(interaction_id, d, start_indices[d] - 3, 13);
+    evals[d][3] += r_values[2] * constants_3b(interaction_id, d, start_indices[d] - 3, 14);
+    evals[d][3] += r_values[3] * constants_3b(interaction_id, d, start_indices[d] - 3, 15);
+
+    dnevals[d][0] = dnconstants_3b(interaction_id, d, start_indices[d] - 1, 0);
+    dnevals[d][0] += r_values[1] * dnconstants_3b(interaction_id, d, start_indices[d] - 1, 1);
+    dnevals[d][0] += r_values[2] * dnconstants_3b(interaction_id, d, start_indices[d] - 1, 2);
+    dnevals[d][1] = dnconstants_3b(interaction_id, d, start_indices[d] - 2, 3);
+    dnevals[d][1] += r_values[1] * dnconstants_3b(interaction_id, d, start_indices[d] - 2, 4);
+    dnevals[d][1] += r_values[2] * dnconstants_3b(interaction_id, d, start_indices[d] - 2, 5);
+    dnevals[d][2] = dnconstants_3b(interaction_id, d, start_indices[d] - 3, 6);
+    dnevals[d][2] += r_values[1] * dnconstants_3b(interaction_id, d, start_indices[d] - 3, 7);
+    dnevals[d][2] += r_values[2] * dnconstants_3b(interaction_id, d, start_indices[d] - 3, 8);
+    dnevals[d][3] = 0;
+  }
+
+  if (EVFLAG) {
+    for (int i = 0; i < 4; i++) {
+      for (int j = 0; j < 4; j++) {
+        for (int k = 0; k < 4; k++) {
+          evdwl += coefficients(start_indices[0] - i, start_indices[1] - j, start_indices[2] - k) *
+              evals[0][i] * evals[1][j] * evals[2][k];
+        }
+      }
+    }
+  }
+
+  for (int i = 0; i < 3; i++) {
+    for (int j = 0; j < 4; j++) {
+      for (int k = 0; k < 4; k++) {
+        fforce[0] += dncoefficients(0, start_indices[0] - 3 + i, start_indices[1] - 3 + j,
+                                    start_indices[2] - 3 + k) *
+            dnevals[0][2 - i] * evals[1][3 - j] * evals[2][3 - k];
+      }
+    }
+  }
+
+  for (int i = 0; i < 4; i++) {
+    for (int j = 0; j < 3; j++) {
+      for (int k = 0; k < 4; k++) {
+        fforce[1] += dncoefficients(1, start_indices[0] - 3 + i, start_indices[1] - 3 + j,
+                                    start_indices[2] - 3 + k) *
+            evals[0][3 - i] * dnevals[1][2 - j] * evals[2][3 - k];
+      }
+    }
+  }
+
+  for (int i = 0; i < 4; i++) {
+    for (int j = 0; j < 4; j++) {
+      for (int k = 0; k < 3; k++) {
+        fforce[2] += dncoefficients(2, start_indices[0] - 3 + i, start_indices[1] - 3 + j,
+                                    start_indices[2] - 3 + k) *
+            evals[0][3 - i] * evals[1][3 - j] * dnevals[2][2 - k];
+      }
+    }
+  }
+}
+
+template <class DeviceType> void PairUF3Kokkos<DeviceType>::compute(int eflag_in, int vflag_in)
+{
+  eflag = eflag_in;
+  vflag = vflag_in;
+
+  if (neighflag == FULL) no_virial_fdotr_compute = 1;
+
+  ev_init(eflag, vflag, 0);
+
+  // reallocate per-atom arrays if necessary
+
+  if (eflag_atom) {
+    memoryKK->destroy_kokkos(k_eatom, eatom);
+    memoryKK->create_kokkos(k_eatom, eatom, maxeatom, "pair:eatom");
+    d_eatom = k_eatom.view<DeviceType>();
+  }
+  if (vflag_atom) {
+    memoryKK->destroy_kokkos(k_vatom, vatom);
+    memoryKK->create_kokkos(k_vatom, vatom, maxvatom, "pair:vatom");
+    d_vatom = k_vatom.view<DeviceType>();
+  }
+
+  atomKK->sync(execution_space, datamask_read);
+  if (eflag || vflag) atomKK->modified(execution_space,datamask_modify);
+  else atomKK->modified(execution_space,F_MASK);
+
+  x = atomKK->k_x.template view<DeviceType>();
+  f = atomKK->k_f.template view<DeviceType>();
+  tag = atomKK->k_tag.template view<DeviceType>();
+  type = atomKK->k_type.template view<DeviceType>();
+  nlocal = atom->nlocal;
+  newton_pair = force->newton_pair;
+  nall = atom->nlocal + atom->nghost;
+  k_cutsq.template sync<DeviceType>(); //Sync the device memory of k_cutsq with
+  //the array from the host memory; this updates d_cutsq also
+  k_cut_3b.template sync<DeviceType>();
+  k_min_cut_3b.template sync<DeviceType>();
+
+  inum = list->inum;
+  const int ignum = inum + list->gnum;
+  NeighListKokkos<DeviceType> *k_list = static_cast<NeighListKokkos<DeviceType> *>(list);
+  d_ilist = k_list->d_ilist;
+  d_numneigh = k_list->d_numneigh;
+  d_neighbors = k_list->d_neighbors;
+
+  copymode = 1;
+
+  escatter = ScatterEType(d_eatom);
+  fscatter = ScatterFType(f);
+  vscatter = ScatterVType(d_vatom);
+  //cvscatter = ScatterCVType(d_cvatom);
+
+  EV_FLOAT ev;
+  EV_FLOAT ev_all;
+
+  // build short neighbor list
+
+  int max_neighs = d_neighbors.extent(1);
+
+  if (((int)d_neighbors_short.extent(1) != max_neighs) ||
+          ((int)d_neighbors_short.extent(0) != ignum)) {
+    d_neighbors_short = Kokkos::View<int **, DeviceType>("UF3::neighbors_short", ignum, max_neighs);
+  }
+  if (d_numneigh_short.extent(0) != ignum)
+    d_numneigh_short = Kokkos::View<int *, DeviceType>("UF3::numneighs_short", ignum);
+  Kokkos::parallel_for(
+      Kokkos::RangePolicy<DeviceType, TagPairUF3ComputeShortNeigh>(0, ignum), *this);
+
+  // loop over neighbor list of my atoms
+
+  if (evflag) {
+    Kokkos::parallel_reduce(
+        Kokkos::RangePolicy<DeviceType, TagPairUF3ComputeFullA<FULL, 1>>(0, inum), *this, ev);
+  }
+  else{
+    Kokkos::parallel_for(
+        Kokkos::RangePolicy<DeviceType, TagPairUF3ComputeFullA<FULL, 0>>(0, inum), *this);
+  }
+  ev_all += ev;
+
+  Kokkos::Experimental::contribute(d_eatom, escatter);
+  Kokkos::Experimental::contribute(d_vatom, vscatter);
+  //Kokkos::Experimental::contribute(d_cvatom, cvscatter);
+  Kokkos::Experimental::contribute(f, fscatter);
+
+  if (eflag_global) eng_vdwl += ev_all.evdwl;
+  if (vflag_global) {
+    virial[0] += ev_all.v[0];
+    virial[1] += ev_all.v[1];
+    virial[2] += ev_all.v[2];
+    virial[3] += ev_all.v[3];
+    virial[4] += ev_all.v[4];
+    virial[5] += ev_all.v[5];
+  }
+
+  if (eflag_atom) {
+    k_eatom.template modify<DeviceType>();
+    k_eatom.template sync<LMPHostType>();
+  }
+
+  if (vflag_atom) {
+    k_vatom.template modify<DeviceType>();
+    k_vatom.template sync<LMPHostType>();
+  }
+
+  if (cvflag_atom) {
+    //k_cvatom.template modify<DeviceType>();
+    //k_cvatom.template sync<LMPHostType>();
+  }
+
+  if (vflag_fdotr) pair_virial_fdotr_compute(this);
+
+  copymode = 0;
+}
+
+/* ---------------------------------------------------------------------- */
+
+template <class DeviceType>
+KOKKOS_INLINE_FUNCTION void PairUF3Kokkos<DeviceType>::operator()(TagPairUF3ComputeShortNeigh,
+                                                                  const int &ii) const
+{
+  const int i = d_ilist[ii];
+  const X_FLOAT xtmp = x(i, 0);
+  const X_FLOAT ytmp = x(i, 1);
+  const X_FLOAT ztmp = x(i, 2);
+
+  const int jnum = d_numneigh[i];
+  int inside = 0;
+  for (int jj = 0; jj < jnum; jj++) {
+    int j = d_neighbors(i, jj);
+    j &= NEIGHMASK;
+
+    const X_FLOAT delx = xtmp - x(j, 0);
+    const X_FLOAT dely = ytmp - x(j, 1);
+    const X_FLOAT delz = ztmp - x(j, 2);
+    const F_FLOAT rsq = delx * delx + dely * dely + delz * delz;
+
+    const int itype = type[i];
+    const int jtype = type[j];
+
+    if (rsq <= d_cutsq(itype, jtype)) {
+      d_neighbors_short(i, inside) = j;
+      inside++;
+    }
+  }
+  d_numneigh_short(i) = inside;
+}
+
+/* ---------------------------------------------------------------------- */
+
+template <class DeviceType>
+template <int NEIGHFLAG, int EVFLAG>
+KOKKOS_INLINE_FUNCTION void
+PairUF3Kokkos<DeviceType>::operator()(TagPairUF3ComputeFullA<NEIGHFLAG, EVFLAG>, const int &ii,
+                                      EV_FLOAT &ev) const
+{
+  // The f array is duplicated for OpenMP, atomic for CUDA, and neither for Serial
+
+  auto v_f = vscatter.access();
+  auto a_f = fscatter.access();
+  auto a_cvatom = cvscatter.access();
+
+  F_FLOAT del_rji[3], del_rki[3], del_rkj[3], triangle_eval[3];
+  F_FLOAT fij[3], fik[3], fjk[3];
+  F_FLOAT fji[3], fki[3], fkj[3];
+  F_FLOAT Fj[3], Fk[3];
+  F_FLOAT evdwl = 0, evdwl3 = 0;
+  F_FLOAT fpair = 0;
+
+  const int i = d_ilist[ii];
+  const int itype = type[i];
+  const X_FLOAT xtmp = x(i, 0);
+  const X_FLOAT ytmp = x(i, 1);
+  const X_FLOAT ztmp = x(i, 2);
+
+  // two-body interactions
+
+  const int jnum = d_numneigh_short[i];
+
+  F_FLOAT fxtmpi = 0.0;
+  F_FLOAT fytmpi = 0.0;
+  F_FLOAT fztmpi = 0.0;
+
+  for (int jj = 0; jj < jnum; jj++) {
+    int j = d_neighbors_short(i, jj);
+    j &= NEIGHMASK;
+    const int jtype = type[j];
+
+    const X_FLOAT delx = xtmp - x(j, 0);
+    const X_FLOAT dely = ytmp - x(j, 1);
+    const X_FLOAT delz = ztmp - x(j, 2);
+    const F_FLOAT rsq = delx * delx + dely * dely + delz * delz;
+
+    if (rsq >= d_cutsq(itype, jtype)) continue;
+
+    const F_FLOAT rij = sqrt(rsq);
+    this->template twobody<EVFLAG>(itype, jtype, rij, evdwl, fpair);
+
+    fpair = -fpair / rij;
+
+    fxtmpi += delx * fpair;
+    fytmpi += dely * fpair;
+    fztmpi += delz * fpair;
+    a_f(j, 0) -= delx * fpair;
+    a_f(j, 1) -= dely * fpair;
+    a_f(j, 2) -= delz * fpair;
+
+    if (EVFLAG) {
+      if (eflag) ev.evdwl += evdwl;
+      if (vflag_either || eflag_atom)
+        this->template ev_tally<NEIGHFLAG>(ev, i, j, evdwl, fpair, delx, dely, delz);
+    }
+  }
+
+  // 3-body interaction
+  // jth atom
+  const int jnumm1 = jnum - 1;
+  for (int jj = 0; jj < jnumm1; jj++) {
+    int j = d_neighbors_short(i, jj);
+    j &= NEIGHMASK;
+    const int jtype = type[j];
+    del_rji[0] = x(j, 0) - xtmp;
+    del_rji[1] = x(j, 1) - ytmp;
+    del_rji[2] = x(j, 2) - ztmp;
+    F_FLOAT rij = sqrt(del_rji[0] * del_rji[0] + del_rji[1] * del_rji[1] + del_rji[2] * del_rji[2]);
+
+    F_FLOAT fxtmpj = 0.0;
+    F_FLOAT fytmpj = 0.0;
+    F_FLOAT fztmpj = 0.0;
+
+    for (int kk = jj + 1; kk < jnum; kk++) {
+      int k = d_neighbors_short(i, kk);
+      k &= NEIGHMASK;
+      const int ktype = type[k];
+
+      // Notice the order of d_min_cut_3b[i][j][k]
+      //In d_min_cut_3b[i][j][k],
+      //d_min_cut_3b[i][j][k][0] is the knot_vector along jk,
+      //d_min_cut_3b[i][j][k][1] is the knot_vector along ik,
+      //d_min_cut_3b[i][j][k][2] is the knot_vector along ij,
+      //see pair_uf3.cpp for more details
+      if (rij < d_min_cut_3b(itype, jtype, ktype, 2)) continue;
+      if (rij > d_cut_3b(itype, jtype, ktype)) continue;
+
+      del_rki[0] = x(k, 0) - xtmp;
+      del_rki[1] = x(k, 1) - ytmp;
+      del_rki[2] = x(k, 2) - ztmp;
+      F_FLOAT rik =
+          sqrt(del_rki[0] * del_rki[0] + del_rki[1] * del_rki[1] + del_rki[2] * del_rki[2]);
+
+      if (rik < d_min_cut_3b(itype, jtype, ktype, 1)) continue;
+      if (rik > d_cut_3b(itype, ktype, jtype)) continue;
+
+      del_rkj[0] = x(k, 0) - x(j, 0);
+      del_rkj[1] = x(k, 1) - x(j, 1);
+      del_rkj[2] = x(k, 2) - x(j, 2);
+      F_FLOAT rjk =
+          sqrt(del_rkj[0] * del_rkj[0] + del_rkj[1] * del_rkj[1] + del_rkj[2] * del_rkj[2]);
+      if (rjk < d_min_cut_3b(itype, jtype, ktype, 0)) continue;
+      this->template threebody<EVFLAG>(itype, jtype, ktype, rij, rik, rjk, evdwl3, triangle_eval);
+
+      fij[0] = *(triangle_eval + 0) * (del_rji[0] / rij);
+      fji[0] = -fij[0];
+      fik[0] = *(triangle_eval + 1) * (del_rki[0] / rik);
+      fki[0] = -fik[0];
+      fjk[0] = *(triangle_eval + 2) * (del_rkj[0] / rjk);
+      fkj[0] = -fjk[0];
+
+      fij[1] = *(triangle_eval + 0) * (del_rji[1] / rij);
+      fji[1] = -fij[1];
+      fik[1] = *(triangle_eval + 1) * (del_rki[1] / rik);
+      fki[1] = -fik[1];
+      fjk[1] = *(triangle_eval + 2) * (del_rkj[1] / rjk);
+      fkj[1] = -fjk[1];
+
+      fij[2] = *(triangle_eval + 0) * (del_rji[2] / rij);
+      fji[2] = -fij[2];
+      fik[2] = *(triangle_eval + 1) * (del_rki[2] / rik);
+      fki[2] = -fik[2];
+      fjk[2] = *(triangle_eval + 2) * (del_rkj[2] / rjk);
+      fkj[2] = -fjk[2];
+
+      Fj[0] = fji[0] + fjk[0];
+      Fj[1] = fji[1] + fjk[1];
+      Fj[2] = fji[2] + fjk[2];
+
+      Fk[0] = fki[0] + fkj[0];
+      Fk[1] = fki[1] + fkj[1];
+      Fk[2] = fki[2] + fkj[2];
+
+      fxtmpi += (fij[0] + fik[0]);
+      fytmpi += (fij[1] + fik[1]);
+      fztmpi += (fij[2] + fik[2]);
+      fxtmpj += Fj[0];
+      fytmpj += Fj[1];
+      fztmpj += Fj[2];
+      a_f(k, 0) += Fk[0];
+      a_f(k, 1) += Fk[1];
+      a_f(k, 2) += Fk[2];
+
+      if (EVFLAG) {
+        if (eflag) { ev.evdwl += evdwl3; }
+        if (vflag_either || eflag_atom) {
+          this->template ev_tally3<NEIGHFLAG>(ev, i, j, k, evdwl3, 0.0, Fj, Fk, del_rji, del_rki);
+          if (cvflag_atom) {
+
+            F_FLOAT ric[3];
+            ric[0] = THIRD * (-del_rji[0] - del_rki[0]);
+            ric[1] = THIRD * (-del_rji[1] - del_rki[1]);
+            ric[2] = THIRD * (-del_rji[2] - del_rki[2]);
+            a_cvatom(i, 0) += ric[0] * (-Fj[0] - Fk[0]);
+            a_cvatom(i, 1) += ric[1] * (-Fj[1] - Fk[1]);
+            a_cvatom(i, 2) += ric[2] * (-Fj[2] - Fk[2]);
+            a_cvatom(i, 3) += ric[0] * (-Fj[1] - Fk[1]);
+            a_cvatom(i, 4) += ric[0] * (-Fj[2] - Fk[2]);
+            a_cvatom(i, 5) += ric[1] * (-Fj[2] - Fk[2]);
+            a_cvatom(i, 6) += ric[1] * (-Fj[0] - Fk[0]);
+            a_cvatom(i, 7) += ric[2] * (-Fj[0] - Fk[0]);
+            a_cvatom(i, 8) += ric[2] * (-Fj[1] - Fk[1]);
+
+            double rjc[3];
+            rjc[0] = THIRD * (del_rji[0] - del_rkj[0]);
+            rjc[1] = THIRD * (del_rji[1] - del_rkj[1]);
+            rjc[2] = THIRD * (del_rji[2] - del_rkj[2]);
+
+            a_cvatom(j, 0) += rjc[0] * Fj[0];
+            a_cvatom(j, 1) += rjc[1] * Fj[1];
+            a_cvatom(j, 2) += rjc[2] * Fj[2];
+            a_cvatom(j, 3) += rjc[0] * Fj[1];
+            a_cvatom(j, 4) += rjc[0] * Fj[2];
+            a_cvatom(j, 5) += rjc[1] * Fj[2];
+            a_cvatom(j, 6) += rjc[1] * Fj[0];
+            a_cvatom(j, 7) += rjc[2] * Fj[0];
+            a_cvatom(j, 8) += rjc[2] * Fj[1];
+
+            double rkc[3];
+            rkc[0] = THIRD * (del_rki[0] + del_rkj[0]);
+            rkc[1] = THIRD * (del_rki[1] + del_rkj[1]);
+            rkc[2] = THIRD * (del_rki[2] + del_rkj[2]);
+
+            a_cvatom(k, 0) += rkc[0] * Fk[0];
+            a_cvatom(k, 1) += rkc[1] * Fk[1];
+            a_cvatom(k, 2) += rkc[2] * Fk[2];
+            a_cvatom(k, 3) += rkc[0] * Fk[1];
+            a_cvatom(k, 4) += rkc[0] * Fk[2];
+            a_cvatom(k, 5) += rkc[1] * Fk[2];
+            a_cvatom(k, 6) += rkc[1] * Fk[0];
+            a_cvatom(k, 7) += rkc[2] * Fk[0];
+            a_cvatom(k, 8) += rkc[2] * Fk[1];
+          }
+        }
+      }
+    }
+    a_f(j, 0) += fxtmpj;
+    a_f(j, 1) += fytmpj;
+    a_f(j, 2) += fztmpj;
+  }
+
+  a_f(i, 0) += fxtmpi;
+  a_f(i, 1) += fytmpi;
+  a_f(i, 2) += fztmpi;
+}
+
+template <class DeviceType>
+template <int NEIGHFLAG, int EVFLAG>
+KOKKOS_INLINE_FUNCTION void
+PairUF3Kokkos<DeviceType>::operator()(TagPairUF3ComputeFullA<NEIGHFLAG, EVFLAG>,
+                                      const int &ii) const
+{
+  EV_FLOAT ev;
+  this->template operator()<NEIGHFLAG, EVFLAG>(TagPairUF3ComputeFullA<NEIGHFLAG, EVFLAG>(), ii, ev);
+}
+
+/* ---------------------------------------------------------------------- */
+
+template <class DeviceType>
+template <int NEIGHFLAG>
+KOKKOS_INLINE_FUNCTION void
+PairUF3Kokkos<DeviceType>::ev_tally(EV_FLOAT &ev, const int &i, const int &j, const F_FLOAT &epair,
+                                    const F_FLOAT &fpair, const F_FLOAT &delx, const F_FLOAT &dely,
+                                    const F_FLOAT &delz) const
+{
+
+  // The eatom and vatom arrays are duplicated for OpenMP, atomic for CUDA,
+  // and neither for Serial
+
+  auto a_eatom = escatter.access();
+  auto a_vatom = vscatter.access();
+  auto a_cvatom = cvscatter.access();
+
+  if (eflag_atom) {
+    const E_FLOAT epairhalf = 0.5 * epair;
+    a_eatom[i] += epairhalf;
+    a_eatom[j] += epairhalf;
+  }
+
+  if (vflag_either) {
+    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;
+
+    if (vflag_global) {
+      ev.v[0] += v0;
+      ev.v[1] += v1;
+      ev.v[2] += v2;
+      ev.v[3] += v3;
+      ev.v[4] += v4;
+      ev.v[5] += v5;
+    }
+
+    if (vflag_atom) {
+      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;
+
+      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;
+    }
+
+    if (cvflag_atom) {
+      a_cvatom(i, 0) += 0.5 * v0;
+      a_cvatom(i, 1) += 0.5 * v1;
+      a_cvatom(i, 2) += 0.5 * v2;
+      a_cvatom(i, 3) += 0.5 * v3;
+      a_cvatom(i, 4) += 0.5 * v4;
+      a_cvatom(i, 5) += 0.5 * v5;
+      a_cvatom(i, 6) += 0.5 * v3;
+      a_cvatom(i, 7) += 0.5 * v4;
+      a_cvatom(i, 8) += 0.5 * v5;
+      a_cvatom(j, 0) += 0.5 * v0;
+      a_cvatom(j, 1) += 0.5 * v1;
+      a_cvatom(j, 2) += 0.5 * v2;
+      a_cvatom(j, 3) += 0.5 * v3;
+      a_cvatom(j, 4) += 0.5 * v4;
+      a_cvatom(j, 5) += 0.5 * v5;
+      a_cvatom(j, 6) += 0.5 * v3;
+      a_cvatom(j, 7) += 0.5 * v4;
+      a_cvatom(j, 8) += 0.5 * v5;
+    }
+  }
+}
+
+/* ----------------------------------------------------------------------
+   tally eng_vdwl and virial into global and per-atom accumulators
+   called by SW and hbond potentials, newton_pair is always on
+   virial = riFi + rjFj + rkFk = (rj-ri) Fj + (rk-ri) Fk = drji*fj + drki*fk
+ ------------------------------------------------------------------------- */
+
+template <class DeviceType>
+template <int NEIGHFLAG>
+KOKKOS_INLINE_FUNCTION void
+PairUF3Kokkos<DeviceType>::ev_tally3(EV_FLOAT &ev, const int &i, const int &j, int &k,
+                                     const F_FLOAT &evdwl, const F_FLOAT &ecoul, F_FLOAT *fj,
+                                     F_FLOAT *fk, F_FLOAT *drji, F_FLOAT *drki) const
+{
+  F_FLOAT epairthird, v[6];
+
+  // The eatom and vatom arrays are duplicated for OpenMP, atomic for CUDA,
+  // and neither for Serial
+
+  auto a_eatom = escatter.access();
+  auto a_vatom = vscatter.access();
+
+  if (eflag_atom) {
+    epairthird = THIRD * (evdwl + ecoul);
+    a_eatom[i] += epairthird;
+    a_eatom[j] += epairthird;
+    a_eatom[k] += epairthird;
+  }
+
+  if (vflag_either) {
+    v[0] = drji[0] * fj[0] + drki[0] * fk[0];
+    v[1] = drji[1] * fj[1] + drki[1] * fk[1];
+    v[2] = drji[2] * fj[2] + drki[2] * fk[2];
+    v[3] = drji[0] * fj[1] + drki[0] * fk[1];
+    v[4] = drji[0] * fj[2] + drki[0] * fk[2];
+    v[5] = drji[1] * fj[2] + drki[1] * fk[2];
+
+    if (vflag_global) {
+      ev.v[0] += v[0];
+      ev.v[1] += v[1];
+      ev.v[2] += v[2];
+      ev.v[3] += v[3];
+      ev.v[4] += v[4];
+      ev.v[5] += v[5];
+    }
+
+    if (vflag_atom) {
+      a_vatom(i, 0) += THIRD * v[0];
+      a_vatom(i, 1) += THIRD * v[1];
+      a_vatom(i, 2) += THIRD * v[2];
+      a_vatom(i, 3) += THIRD * v[3];
+      a_vatom(i, 4) += THIRD * v[4];
+      a_vatom(i, 5) += THIRD * v[5];
+
+      a_vatom(j, 0) += THIRD * v[0];
+      a_vatom(j, 1) += THIRD * v[1];
+      a_vatom(j, 2) += THIRD * v[2];
+      a_vatom(j, 3) += THIRD * v[3];
+      a_vatom(j, 4) += THIRD * v[4];
+      a_vatom(j, 5) += THIRD * v[5];
+
+      a_vatom(k, 0) += THIRD * v[0];
+      a_vatom(k, 1) += THIRD * v[1];
+      a_vatom(k, 2) += THIRD * v[2];
+      a_vatom(k, 3) += THIRD * v[3];
+      a_vatom(k, 4) += THIRD * v[4];
+      a_vatom(k, 5) += THIRD * v[5];
+    }
+  }
+}
+
+/* ----------------------------------------------------------------------
+   tally eng_vdwl and virial into global and per-atom accumulators
+   called by SW and hbond potentials, newton_pair is always on
+   virial = riFi + rjFj + rkFk = (rj-ri) Fj + (rk-ri) Fk = drji*fj + drki*fk
+ ------------------------------------------------------------------------- */
+
+template <class DeviceType>
+template <typename T, typename V>
+void PairUF3Kokkos<DeviceType>::copy_2d(V &d, T **h, int m, int n)
+{
+  Kokkos::View<T **> tmp("pair::tmp", m, n); //Create tmp view(array) on
+  //device memory
+
+  //auto h_view = Kokkos::create_mirror_view(tmp);
+  auto h_view = Kokkos::create_mirror(tmp); //Create a mirror of the device
+  //view(array) tmp, as deep_copy is only possible for mirror views
+
+  for (int i = 0; i < m; i++) {
+    for (int j = 0; j < n; j++) {
+      h_view(i, j) = h[i][j]; //fill mirror
+    }
+    //views with data from normal array 'h' which always lives on host memory
+  }
+
+  Kokkos::deep_copy(tmp, h_view); //Deepcopy data from h_view(host) to tmp(device)
+
+  d = tmp;
+}
+
+template <class DeviceType>
+template <typename T, typename V>
+void PairUF3Kokkos<DeviceType>::copy_3d(V &d, T ***h, int m, int n, int o)
+{
+  Kokkos::View<T ***> tmp("pair::tmp", m, n, o); //Create tmp view(array) on
+  //device memory
+
+  //auto h_view = Kokkos::create_mirror_view(tmp); //create_mirror always copies
+  //the data. create_mirror_view only copies data if the host cannot access the
+  //data
+  auto h_view = Kokkos::create_mirror(tmp); //Create a mirror of the device
+  //view(array) tmp, as deep_copy is only possible for mirror views
+  for (int i = 0; i < m; i++) {
+    for (int j = 0; j < n; j++) {
+      for (int k = 0; k < o; k++) { h_view(i, j, k) = h[i][j][k]; } //fill mirror
+      //views with data from normal array 'h' which always lives on host memory
+    }
+  }
+
+  Kokkos::deep_copy(tmp, h_view); //Deepcopy data from h_view(host) to tmp(device)
+
+  d = tmp;
+}
+
+template <class DeviceType>
+std::vector<F_FLOAT> PairUF3Kokkos<DeviceType>::get_constants(double *knots, double coefficient)
+{
+
+  std::vector<F_FLOAT> constants(16);
+
+  constants[0] = coefficient *
+      (-cube(knots[0]) /
+       (-cube(knots[0]) + square(knots[0]) * knots[1] + square(knots[0]) * knots[2] +
+        square(knots[0]) * knots[3] - knots[0] * knots[1] * knots[2] -
+        knots[0] * knots[1] * knots[3] - knots[0] * knots[2] * knots[3] +
+        knots[1] * knots[2] * knots[3]));
+  constants[1] = coefficient *
+      (3 * square(knots[0]) /
+       (-cube(knots[0]) + square(knots[0]) * knots[1] + square(knots[0]) * knots[2] +
+        square(knots[0]) * knots[3] - knots[0] * knots[1] * knots[2] -
+        knots[0] * knots[1] * knots[3] - knots[0] * knots[2] * knots[3] +
+        knots[1] * knots[2] * knots[3]));
+  constants[2] = coefficient *
+      (-3 * knots[0] /
+       (-cube(knots[0]) + square(knots[0]) * knots[1] + square(knots[0]) * knots[2] +
+        square(knots[0]) * knots[3] - knots[0] * knots[1] * knots[2] -
+        knots[0] * knots[1] * knots[3] - knots[0] * knots[2] * knots[3] +
+        knots[1] * knots[2] * knots[3]));
+  constants[3] = coefficient *
+      (1 /
+       (-cube(knots[0]) + square(knots[0]) * knots[1] + square(knots[0]) * knots[2] +
+        square(knots[0]) * knots[3] - knots[0] * knots[1] * knots[2] -
+        knots[0] * knots[1] * knots[3] - knots[0] * knots[2] * knots[3] +
+        knots[1] * knots[2] * knots[3]));
+  constants[4] = coefficient *
+      (square(knots[1]) * knots[4] /
+           (-cube(knots[1]) + square(knots[1]) * knots[2] + square(knots[1]) * knots[3] +
+            square(knots[1]) * knots[4] - knots[1] * knots[2] * knots[3] -
+            knots[1] * knots[2] * knots[4] - knots[1] * knots[3] * knots[4] +
+            knots[2] * knots[3] * knots[4]) +
+       square(knots[0]) * knots[2] /
+           (-square(knots[0]) * knots[1] + square(knots[0]) * knots[2] +
+            knots[0] * knots[1] * knots[2] + knots[0] * knots[1] * knots[3] -
+            knots[0] * square(knots[2]) - knots[0] * knots[2] * knots[3] -
+            knots[1] * knots[2] * knots[3] + square(knots[2]) * knots[3]) +
+       knots[0] * knots[1] * knots[3] /
+           (-knots[0] * square(knots[1]) + knots[0] * knots[1] * knots[2] +
+            knots[0] * knots[1] * knots[3] - knots[0] * knots[2] * knots[3] +
+            square(knots[1]) * knots[3] - knots[1] * knots[2] * knots[3] -
+            knots[1] * square(knots[3]) + knots[2] * square(knots[3])));
+  constants[5] = coefficient *
+      (-square(knots[1]) /
+           (-cube(knots[1]) + square(knots[1]) * knots[2] + square(knots[1]) * knots[3] +
+            square(knots[1]) * knots[4] - knots[1] * knots[2] * knots[3] -
+            knots[1] * knots[2] * knots[4] - knots[1] * knots[3] * knots[4] +
+            knots[2] * knots[3] * knots[4]) -
+       2 * knots[1] * knots[4] /
+           (-cube(knots[1]) + square(knots[1]) * knots[2] + square(knots[1]) * knots[3] +
+            square(knots[1]) * knots[4] - knots[1] * knots[2] * knots[3] -
+            knots[1] * knots[2] * knots[4] - knots[1] * knots[3] * knots[4] +
+            knots[2] * knots[3] * knots[4]) -
+       square(knots[0]) /
+           (-square(knots[0]) * knots[1] + square(knots[0]) * knots[2] +
+            knots[0] * knots[1] * knots[2] + knots[0] * knots[1] * knots[3] -
+            knots[0] * square(knots[2]) - knots[0] * knots[2] * knots[3] -
+            knots[1] * knots[2] * knots[3] + square(knots[2]) * knots[3]) -
+       2 * knots[0] * knots[2] /
+           (-square(knots[0]) * knots[1] + square(knots[0]) * knots[2] +
+            knots[0] * knots[1] * knots[2] + knots[0] * knots[1] * knots[3] -
+            knots[0] * square(knots[2]) - knots[0] * knots[2] * knots[3] -
+            knots[1] * knots[2] * knots[3] + square(knots[2]) * knots[3]) -
+       knots[0] * knots[1] /
+           (-knots[0] * square(knots[1]) + knots[0] * knots[1] * knots[2] +
+            knots[0] * knots[1] * knots[3] - knots[0] * knots[2] * knots[3] +
+            square(knots[1]) * knots[3] - knots[1] * knots[2] * knots[3] -
+            knots[1] * square(knots[3]) + knots[2] * square(knots[3])) -
+       knots[0] * knots[3] /
+           (-knots[0] * square(knots[1]) + knots[0] * knots[1] * knots[2] +
+            knots[0] * knots[1] * knots[3] - knots[0] * knots[2] * knots[3] +
+            square(knots[1]) * knots[3] - knots[1] * knots[2] * knots[3] -
+            knots[1] * square(knots[3]) + knots[2] * square(knots[3])) -
+       knots[1] * knots[3] /
+           (-knots[0] * square(knots[1]) + knots[0] * knots[1] * knots[2] +
+            knots[0] * knots[1] * knots[3] - knots[0] * knots[2] * knots[3] +
+            square(knots[1]) * knots[3] - knots[1] * knots[2] * knots[3] -
+            knots[1] * square(knots[3]) + knots[2] * square(knots[3])));
+  constants[6] = coefficient *
+      (2 * knots[1] /
+           (-cube(knots[1]) + square(knots[1]) * knots[2] + square(knots[1]) * knots[3] +
+            square(knots[1]) * knots[4] - knots[1] * knots[2] * knots[3] -
+            knots[1] * knots[2] * knots[4] - knots[1] * knots[3] * knots[4] +
+            knots[2] * knots[3] * knots[4]) +
+       knots[4] /
+           (-cube(knots[1]) + square(knots[1]) * knots[2] + square(knots[1]) * knots[3] +
+            square(knots[1]) * knots[4] - knots[1] * knots[2] * knots[3] -
+            knots[1] * knots[2] * knots[4] - knots[1] * knots[3] * knots[4] +
+            knots[2] * knots[3] * knots[4]) +
+       2 * knots[0] /
+           (-square(knots[0]) * knots[1] + square(knots[0]) * knots[2] +
+            knots[0] * knots[1] * knots[2] + knots[0] * knots[1] * knots[3] -
+            knots[0] * square(knots[2]) - knots[0] * knots[2] * knots[3] -
+            knots[1] * knots[2] * knots[3] + square(knots[2]) * knots[3]) +
+       knots[2] /
+           (-square(knots[0]) * knots[1] + square(knots[0]) * knots[2] +
+            knots[0] * knots[1] * knots[2] + knots[0] * knots[1] * knots[3] -
+            knots[0] * square(knots[2]) - knots[0] * knots[2] * knots[3] -
+            knots[1] * knots[2] * knots[3] + square(knots[2]) * knots[3]) +
+       knots[0] /
+           (-knots[0] * square(knots[1]) + knots[0] * knots[1] * knots[2] +
+            knots[0] * knots[1] * knots[3] - knots[0] * knots[2] * knots[3] +
+            square(knots[1]) * knots[3] - knots[1] * knots[2] * knots[3] -
+            knots[1] * square(knots[3]) + knots[2] * square(knots[3])) +
+       knots[1] /
+           (-knots[0] * square(knots[1]) + knots[0] * knots[1] * knots[2] +
+            knots[0] * knots[1] * knots[3] - knots[0] * knots[2] * knots[3] +
+            square(knots[1]) * knots[3] - knots[1] * knots[2] * knots[3] -
+            knots[1] * square(knots[3]) + knots[2] * square(knots[3])) +
+       knots[3] /
+           (-knots[0] * square(knots[1]) + knots[0] * knots[1] * knots[2] +
+            knots[0] * knots[1] * knots[3] - knots[0] * knots[2] * knots[3] +
+            square(knots[1]) * knots[3] - knots[1] * knots[2] * knots[3] -
+            knots[1] * square(knots[3]) + knots[2] * square(knots[3])));
+  constants[7] = coefficient *
+      (-1 /
+           (-cube(knots[1]) + square(knots[1]) * knots[2] + square(knots[1]) * knots[3] +
+            square(knots[1]) * knots[4] - knots[1] * knots[2] * knots[3] -
+            knots[1] * knots[2] * knots[4] - knots[1] * knots[3] * knots[4] +
+            knots[2] * knots[3] * knots[4]) -
+       1 /
+           (-square(knots[0]) * knots[1] + square(knots[0]) * knots[2] +
+            knots[0] * knots[1] * knots[2] + knots[0] * knots[1] * knots[3] -
+            knots[0] * square(knots[2]) - knots[0] * knots[2] * knots[3] -
+            knots[1] * knots[2] * knots[3] + square(knots[2]) * knots[3]) -
+       1 /
+           (-knots[0] * square(knots[1]) + knots[0] * knots[1] * knots[2] +
+            knots[0] * knots[1] * knots[3] - knots[0] * knots[2] * knots[3] +
+            square(knots[1]) * knots[3] - knots[1] * knots[2] * knots[3] -
+            knots[1] * square(knots[3]) + knots[2] * square(knots[3])));
+  constants[8] = coefficient *
+      (-knots[0] * square(knots[3]) /
+           (-knots[0] * knots[1] * knots[2] + knots[0] * knots[1] * knots[3] +
+            knots[0] * knots[2] * knots[3] - knots[0] * square(knots[3]) +
+            knots[1] * knots[2] * knots[3] - knots[1] * square(knots[3]) -
+            knots[2] * square(knots[3]) + cube(knots[3])) -
+       knots[1] * knots[3] * knots[4] /
+           (-square(knots[1]) * knots[2] + square(knots[1]) * knots[3] +
+            knots[1] * knots[2] * knots[3] + knots[1] * knots[2] * knots[4] -
+            knots[1] * square(knots[3]) - knots[1] * knots[3] * knots[4] -
+            knots[2] * knots[3] * knots[4] + square(knots[3]) * knots[4]) -
+       knots[2] * square(knots[4]) /
+           (-knots[1] * square(knots[2]) + knots[1] * knots[2] * knots[3] +
+            knots[1] * knots[2] * knots[4] - knots[1] * knots[3] * knots[4] +
+            square(knots[2]) * knots[4] - knots[2] * knots[3] * knots[4] -
+            knots[2] * square(knots[4]) + knots[3] * square(knots[4])));
+  constants[9] = coefficient *
+      (2 * knots[0] * knots[3] /
+           (-knots[0] * knots[1] * knots[2] + knots[0] * knots[1] * knots[3] +
+            knots[0] * knots[2] * knots[3] - knots[0] * square(knots[3]) +
+            knots[1] * knots[2] * knots[3] - knots[1] * square(knots[3]) -
+            knots[2] * square(knots[3]) + cube(knots[3])) +
+       square(knots[3]) /
+           (-knots[0] * knots[1] * knots[2] + knots[0] * knots[1] * knots[3] +
+            knots[0] * knots[2] * knots[3] - knots[0] * square(knots[3]) +
+            knots[1] * knots[2] * knots[3] - knots[1] * square(knots[3]) -
+            knots[2] * square(knots[3]) + cube(knots[3])) +
+       knots[1] * knots[3] /
+           (-square(knots[1]) * knots[2] + square(knots[1]) * knots[3] +
+            knots[1] * knots[2] * knots[3] + knots[1] * knots[2] * knots[4] -
+            knots[1] * square(knots[3]) - knots[1] * knots[3] * knots[4] -
+            knots[2] * knots[3] * knots[4] + square(knots[3]) * knots[4]) +
+       knots[1] * knots[4] /
+           (-square(knots[1]) * knots[2] + square(knots[1]) * knots[3] +
+            knots[1] * knots[2] * knots[3] + knots[1] * knots[2] * knots[4] -
+            knots[1] * square(knots[3]) - knots[1] * knots[3] * knots[4] -
+            knots[2] * knots[3] * knots[4] + square(knots[3]) * knots[4]) +
+       knots[3] * knots[4] /
+           (-square(knots[1]) * knots[2] + square(knots[1]) * knots[3] +
+            knots[1] * knots[2] * knots[3] + knots[1] * knots[2] * knots[4] -
+            knots[1] * square(knots[3]) - knots[1] * knots[3] * knots[4] -
+            knots[2] * knots[3] * knots[4] + square(knots[3]) * knots[4]) +
+       2 * knots[2] * knots[4] /
+           (-knots[1] * square(knots[2]) + knots[1] * knots[2] * knots[3] +
+            knots[1] * knots[2] * knots[4] - knots[1] * knots[3] * knots[4] +
+            square(knots[2]) * knots[4] - knots[2] * knots[3] * knots[4] -
+            knots[2] * square(knots[4]) + knots[3] * square(knots[4])) +
+       square(knots[4]) /
+           (-knots[1] * square(knots[2]) + knots[1] * knots[2] * knots[3] +
+            knots[1] * knots[2] * knots[4] - knots[1] * knots[3] * knots[4] +
+            square(knots[2]) * knots[4] - knots[2] * knots[3] * knots[4] -
+            knots[2] * square(knots[4]) + knots[3] * square(knots[4])));
+  constants[10] = coefficient *
+      (-knots[0] /
+           (-knots[0] * knots[1] * knots[2] + knots[0] * knots[1] * knots[3] +
+            knots[0] * knots[2] * knots[3] - knots[0] * square(knots[3]) +
+            knots[1] * knots[2] * knots[3] - knots[1] * square(knots[3]) -
+            knots[2] * square(knots[3]) + cube(knots[3])) -
+       2 * knots[3] /
+           (-knots[0] * knots[1] * knots[2] + knots[0] * knots[1] * knots[3] +
+            knots[0] * knots[2] * knots[3] - knots[0] * square(knots[3]) +
+            knots[1] * knots[2] * knots[3] - knots[1] * square(knots[3]) -
+            knots[2] * square(knots[3]) + cube(knots[3])) -
+       knots[1] /
+           (-square(knots[1]) * knots[2] + square(knots[1]) * knots[3] +
+            knots[1] * knots[2] * knots[3] + knots[1] * knots[2] * knots[4] -
+            knots[1] * square(knots[3]) - knots[1] * knots[3] * knots[4] -
+            knots[2] * knots[3] * knots[4] + square(knots[3]) * knots[4]) -
+       knots[3] /
+           (-square(knots[1]) * knots[2] + square(knots[1]) * knots[3] +
+            knots[1] * knots[2] * knots[3] + knots[1] * knots[2] * knots[4] -
+            knots[1] * square(knots[3]) - knots[1] * knots[3] * knots[4] -
+            knots[2] * knots[3] * knots[4] + square(knots[3]) * knots[4]) -
+       knots[4] /
+           (-square(knots[1]) * knots[2] + square(knots[1]) * knots[3] +
+            knots[1] * knots[2] * knots[3] + knots[1] * knots[2] * knots[4] -
+            knots[1] * square(knots[3]) - knots[1] * knots[3] * knots[4] -
+            knots[2] * knots[3] * knots[4] + square(knots[3]) * knots[4]) -
+       knots[2] /
+           (-knots[1] * square(knots[2]) + knots[1] * knots[2] * knots[3] +
+            knots[1] * knots[2] * knots[4] - knots[1] * knots[3] * knots[4] +
+            square(knots[2]) * knots[4] - knots[2] * knots[3] * knots[4] -
+            knots[2] * square(knots[4]) + knots[3] * square(knots[4])) -
+       2 * knots[4] /
+           (-knots[1] * square(knots[2]) + knots[1] * knots[2] * knots[3] +
+            knots[1] * knots[2] * knots[4] - knots[1] * knots[3] * knots[4] +
+            square(knots[2]) * knots[4] - knots[2] * knots[3] * knots[4] -
+            knots[2] * square(knots[4]) + knots[3] * square(knots[4])));
+  constants[11] = coefficient *
+      (1 /
+           (-knots[0] * knots[1] * knots[2] + knots[0] * knots[1] * knots[3] +
+            knots[0] * knots[2] * knots[3] - knots[0] * square(knots[3]) +
+            knots[1] * knots[2] * knots[3] - knots[1] * square(knots[3]) -
+            knots[2] * square(knots[3]) + cube(knots[3])) +
+       1 /
+           (-square(knots[1]) * knots[2] + square(knots[1]) * knots[3] +
+            knots[1] * knots[2] * knots[3] + knots[1] * knots[2] * knots[4] -
+            knots[1] * square(knots[3]) - knots[1] * knots[3] * knots[4] -
+            knots[2] * knots[3] * knots[4] + square(knots[3]) * knots[4]) +
+       1 /
+           (-knots[1] * square(knots[2]) + knots[1] * knots[2] * knots[3] +
+            knots[1] * knots[2] * knots[4] - knots[1] * knots[3] * knots[4] +
+            square(knots[2]) * knots[4] - knots[2] * knots[3] * knots[4] -
+            knots[2] * square(knots[4]) + knots[3] * square(knots[4])));
+  constants[12] = coefficient *
+      (cube(knots[4]) /
+       (-knots[1] * knots[2] * knots[3] + knots[1] * knots[2] * knots[4] +
+        knots[1] * knots[3] * knots[4] - knots[1] * square(knots[4]) +
+        knots[2] * knots[3] * knots[4] - knots[2] * square(knots[4]) - knots[3] * square(knots[4]) +
+        cube(knots[4])));
+  constants[13] = coefficient *
+      (-3 * square(knots[4]) /
+       (-knots[1] * knots[2] * knots[3] + knots[1] * knots[2] * knots[4] +
+        knots[1] * knots[3] * knots[4] - knots[1] * square(knots[4]) +
+        knots[2] * knots[3] * knots[4] - knots[2] * square(knots[4]) - knots[3] * square(knots[4]) +
+        cube(knots[4])));
+  constants[14] = coefficient *
+      (3 * knots[4] /
+       (-knots[1] * knots[2] * knots[3] + knots[1] * knots[2] * knots[4] +
+        knots[1] * knots[3] * knots[4] - knots[1] * square(knots[4]) +
+        knots[2] * knots[3] * knots[4] - knots[2] * square(knots[4]) - knots[3] * square(knots[4]) +
+        cube(knots[4])));
+  constants[15] = coefficient *
+      (-1 /
+       (-knots[1] * knots[2] * knots[3] + knots[1] * knots[2] * knots[4] +
+        knots[1] * knots[3] * knots[4] - knots[1] * square(knots[4]) +
+        knots[2] * knots[3] * knots[4] - knots[2] * square(knots[4]) - knots[3] * square(knots[4]) +
+        cube(knots[4])));
+
+  return constants;
+}
+
+template <class DeviceType>
+std::vector<F_FLOAT> PairUF3Kokkos<DeviceType>::get_dnconstants(double *knots, double coefficient)
+{
+  std::vector<F_FLOAT> constants(9);
+
+  constants[0] = coefficient *
+      (square(knots[0]) /
+       (square(knots[0]) - knots[0] * knots[1] - knots[0] * knots[2] + knots[1] * knots[2]));
+  constants[1] = coefficient *
+      (-2 * knots[0] /
+       (square(knots[0]) - knots[0] * knots[1] - knots[0] * knots[2] + knots[1] * knots[2]));
+  constants[2] = coefficient *
+      (1 / (square(knots[0]) - knots[0] * knots[1] - knots[0] * knots[2] + knots[1] * knots[2]));
+  constants[3] = coefficient *
+      (-knots[1] * knots[3] /
+           (square(knots[1]) - knots[1] * knots[2] - knots[1] * knots[3] + knots[2] * knots[3]) -
+       knots[0] * knots[2] /
+           (knots[0] * knots[1] - knots[0] * knots[2] - knots[1] * knots[2] + square(knots[2])));
+  constants[4] = coefficient *
+      (knots[1] /
+           (square(knots[1]) - knots[1] * knots[2] - knots[1] * knots[3] + knots[2] * knots[3]) +
+       knots[3] /
+           (square(knots[1]) - knots[1] * knots[2] - knots[1] * knots[3] + knots[2] * knots[3]) +
+       knots[0] /
+           (knots[0] * knots[1] - knots[0] * knots[2] - knots[1] * knots[2] + square(knots[2])) +
+       knots[2] /
+           (knots[0] * knots[1] - knots[0] * knots[2] - knots[1] * knots[2] + square(knots[2])));
+  constants[5] = coefficient *
+      (-1 / (square(knots[1]) - knots[1] * knots[2] - knots[1] * knots[3] + knots[2] * knots[3]) -
+       1 / (knots[0] * knots[1] - knots[0] * knots[2] - knots[1] * knots[2] + square(knots[2])));
+  constants[6] = coefficient *
+      (square(knots[3]) /
+       (knots[1] * knots[2] - knots[1] * knots[3] - knots[2] * knots[3] + square(knots[3])));
+  constants[7] = coefficient *
+      (-2 * knots[3] /
+       (knots[1] * knots[2] - knots[1] * knots[3] - knots[2] * knots[3] + square(knots[3])));
+  constants[8] = coefficient *
+      (1 / (knots[1] * knots[2] - knots[1] * knots[3] - knots[2] * knots[3] + square(knots[3])));
+
+  return constants;
+}
+
+template <class DeviceType>
+double PairUF3Kokkos<DeviceType>::single(int /*i*/, int /*j*/, int itype, int jtype, double rsq,
+                                         double /*factor_coul*/, double factor_lj, double &fforce)
+{
+  double value = 0.0;
+  double r = sqrt(rsq);
+  int interaction_id = map2b(itype, jtype);
+  int start_index = 3;
+  while (r > d_n2b_knot(interaction_id, start_index + 1)) start_index++;
+
+  if (r < d_cutsq(itype, jtype)) {
+    F_FLOAT r_values[4];
+    r_values[0] = 1;
+    r_values[1] = r;
+    r_values[2] = r_values[1] * r_values[1];
+    r_values[3] = r_values[2] * r_values[1];
+
+    // Calculate energy
+    value = constants_2b(interaction_id, start_index, 0);
+    value += r_values[1] * constants_2b(interaction_id, start_index, 1);
+    value += r_values[2] * constants_2b(interaction_id, start_index, 2);
+    value += r_values[3] * constants_2b(interaction_id, start_index, 3);
+    value += constants_2b(interaction_id, start_index - 1, 4);
+    value += r_values[1] * constants_2b(interaction_id, start_index - 1, 5);
+    value += r_values[2] * constants_2b(interaction_id, start_index - 1, 6);
+    value += r_values[3] * constants_2b(interaction_id, start_index - 1, 7);
+    value += constants_2b(interaction_id, start_index - 2, 8);
+    value += r_values[1] * constants_2b(interaction_id, start_index - 2, 9);
+    value += r_values[2] * constants_2b(interaction_id, start_index - 2, 10);
+    value += r_values[3] * constants_2b(interaction_id, start_index - 2, 11);
+    value += constants_2b(interaction_id, start_index - 3, 12);
+    value += r_values[1] * constants_2b(interaction_id, start_index - 3, 13);
+    value += r_values[2] * constants_2b(interaction_id, start_index - 3, 14);
+    value += r_values[3] * constants_2b(interaction_id, start_index - 3, 15);
+
+    // Calculate force
+    fforce = dnconstants_2b(interaction_id, start_index - 1, 0);
+    fforce += r_values[1] * dnconstants_2b(interaction_id, start_index - 1, 1);
+    fforce += r_values[2] * dnconstants_2b(interaction_id, start_index - 1, 2);
+    fforce += dnconstants_2b(interaction_id, start_index - 2, 3);
+    fforce += r_values[1] * dnconstants_2b(interaction_id, start_index - 2, 4);
+    fforce += r_values[2] * dnconstants_2b(interaction_id, start_index - 2, 5);
+    fforce += dnconstants_2b(interaction_id, start_index - 3, 6);
+    fforce += r_values[1] * dnconstants_2b(interaction_id, start_index - 3, 7);
+    fforce += r_values[2] * dnconstants_2b(interaction_id, start_index - 3, 8);
+  }
+
+  return factor_lj * value;
+}
+
+namespace LAMMPS_NS {
+template class PairUF3Kokkos<LMPDeviceType>;
+#ifdef KOKKOS_ENABLE_GPU
+template class PairUF3Kokkos<LMPHostType>;
+#endif
+}    // namespace LAMMPS_NS
diff --git a/src/KOKKOS/pair_uf3_kokkos.h b/src/KOKKOS/pair_uf3_kokkos.h
new file mode 100644
index 0000000000..9fedfcc3de
--- /dev/null
+++ b/src/KOKKOS/pair_uf3_kokkos.h
@@ -0,0 +1,188 @@
+/* -*- c++ -*- ----------------------------------------------------------
+   LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
+   https://www.lammps.org/, Sandia National Laboratories
+   LAMMPS development team: developers@lammps.org
+
+   Copyright (2003) Sandia Corporation.  Under the terms of Contract
+   DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
+   certain rights in this software.  This software is distributed under
+   the GNU General Public License.
+
+   See the README file in the top-level LAMMPS directory.
+------------------------------------------------------------------------- */
+
+/* ----------------------------------------------------------------------
+   Contributing author: Ajinkya Hire (Univ. of Florida),
+                        Hendrik Kraß (Univ. of Constance),
+                        Matthias Rupp (Luxembourg Institute of Science and Technology),
+                        Richard Hennig (Univ of Florida)
+---------------------------------------------------------------------- */
+
+#ifdef PAIR_CLASS
+// clang-format off
+PairStyle(uf3/kk,PairUF3Kokkos<LMPDeviceType>)
+PairStyle(uf3/kk/device,PairUF3Kokkos<LMPDeviceType>)
+PairStyle(uf3/kk/host,PairUF3Kokkos<LMPHostType>)
+// clang-format on
+#else
+
+#ifndef LMP_PAIR_UF3_KOKKOS_H
+#define LMP_PAIR_UF3_KOKKOS_H
+
+#include "kokkos.h"
+#include "pair_kokkos.h"
+#include "pair_uf3.h"
+
+template <int NEIGHFLAG, int EVFLAG> struct TagPairUF3ComputeFullA {};
+struct TagPairUF3ComputeShortNeigh {};
+
+namespace LAMMPS_NS {
+
+template <class DeviceType> class PairUF3Kokkos : public PairUF3 {
+ public:
+  PairUF3Kokkos(class LAMMPS *);
+  ~PairUF3Kokkos() override;
+  void compute(int, int) override;
+  void settings(int, char **) override;
+  void coeff(int, char **) override;
+  void allocate() override;
+  void init_style() override;
+  void init_list(int, class NeighList *) override;    // needed for ptr to full neigh list
+  double init_one(int, int) override;                 // needed for cutoff radius for neighbour list
+  double single(int, int, int, int, double, double, double, double &) override;
+
+  template <typename T, typename V> void copy_2d(V &d, T **h, int m, int n);
+  template <typename T, typename V> void copy_3d(V &d, T ***h, int m, int n, int o);
+
+  template <int NEIGHFLAG, int EVFLAG>
+  KOKKOS_INLINE_FUNCTION void operator()(TagPairUF3ComputeFullA<NEIGHFLAG, EVFLAG>, const int &,
+                                         EV_FLOAT &) const;
+
+  template <int NEIGHFLAG, int EVFLAG>
+  KOKKOS_INLINE_FUNCTION void operator()(TagPairUF3ComputeFullA<NEIGHFLAG, EVFLAG>,
+                                         const int &) const;
+
+  KOKKOS_INLINE_FUNCTION
+  void operator()(TagPairUF3ComputeShortNeigh, const int &) const;
+
+  enum { EnabledNeighFlags = FULL };
+  enum { COUL_FLAG = 0 };
+  typedef DeviceType device_type;
+  typedef ArrayTypes<DeviceType> AT;
+  typedef EV_FLOAT value_type;
+
+ protected:
+  typename AT::tdual_ffloat_2d k_cutsq;//Create a DualView, defination of tdual_ffloat_2d in kokkos_type.h
+  typename AT::t_ffloat_2d d_cutsq; //t_ffloat_2d = t_dev ==> Creates a new View d_cutsq
+  //the type of d_cutsq is decided by the Device(not host) type for the DualView k_cutsq
+  //Meaning the memory location of d_cutsq is the same as the Device(not host) memory location of
+  //k_cutsq
+  typedef Kokkos::DualView<F_FLOAT***, Kokkos::LayoutRight, DeviceType> tdual_ffloat_3d;
+  typedef Kokkos::DualView<F_FLOAT****, Kokkos::LayoutRight, DeviceType> tdual_ffloat_4d;
+  tdual_ffloat_3d k_cut_3b;
+  tdual_ffloat_4d k_min_cut_3b;
+  typename tdual_ffloat_3d::t_dev d_cut_3b;
+  typename tdual_ffloat_4d::t_dev d_min_cut_3b;
+  template <typename TYPE> void destroy_3d(TYPE data, typename TYPE::value_type*** &array);
+  template <typename TYPE> void destroy_4d(TYPE data, typename TYPE::value_type**** &array);
+  Kokkos::View<F_FLOAT **, LMPDeviceType::array_layout, LMPDeviceType> /*d_cutsq,*/ d_cut_3b_list;
+  //Kokkos::View<F_FLOAT ***, LMPDeviceType::array_layout, LMPDeviceType> d_cut_3b;
+
+  Kokkos::View<F_FLOAT **, LMPDeviceType::array_layout, LMPDeviceType> d_coefficients_2b;
+  Kokkos::View<F_FLOAT **, LMPDeviceType::array_layout, LMPDeviceType> d_dncoefficients_2b;
+  Kokkos::View<F_FLOAT **, LMPDeviceType::array_layout, LMPDeviceType> d_n2b_knot;
+  Kokkos::View<F_FLOAT *, LMPDeviceType::array_layout, LMPDeviceType> d_n2b_knot_spacings;
+  Kokkos::View<int **, LMPDeviceType::array_layout, LMPDeviceType> map2b;
+  Kokkos::View<F_FLOAT[4][4], LMPDeviceType::array_layout, LMPDeviceType> constants;
+  Kokkos::View<F_FLOAT[3][3], LMPDeviceType::array_layout, LMPDeviceType> dnconstants;
+  Kokkos::View<F_FLOAT ***, LMPDeviceType::array_layout, LMPDeviceType> d_n3b_knot_matrix;
+  Kokkos::View<F_FLOAT ****, LMPDeviceType::array_layout, LMPDeviceType> d_coefficients_3b;
+  Kokkos::View<F_FLOAT *****, LMPDeviceType::array_layout, LMPDeviceType> d_dncoefficients_3b;
+  Kokkos::View<F_FLOAT **, LMPDeviceType::array_layout, LMPDeviceType> d_n3b_knot_spacings;
+  Kokkos::View<F_FLOAT **, LMPDeviceType::array_layout, LMPDeviceType> d_n3b_knot_matrix_spacings;
+  Kokkos::View<int ***, LMPDeviceType::array_layout, LMPDeviceType> map3b;
+
+  Kokkos::View<F_FLOAT **[16], LMPDeviceType::array_layout, LMPDeviceType> constants_2b;
+  Kokkos::View<F_FLOAT **[9], LMPDeviceType::array_layout, LMPDeviceType> dnconstants_2b;
+  Kokkos::View<F_FLOAT ***[16], LMPDeviceType::array_layout, LMPDeviceType> constants_3b;
+  Kokkos::View<F_FLOAT ***[9], LMPDeviceType::array_layout, LMPDeviceType> dnconstants_3b;
+
+  std::vector<F_FLOAT> get_constants(double *knots, double coefficient);
+  std::vector<F_FLOAT> get_dnconstants(double *knots, double coefficient);
+
+  int coefficients_created = 0;
+  void create_coefficients();
+  void create_3b_coefficients();
+  void create_2b_coefficients();
+  std::vector<F_FLOAT> get_coefficients(const double *knots, const double coefficient) const;
+  std::vector<F_FLOAT> get_dncoefficients(const double *knots, const double coefficient) const;
+
+  template <int EVFLAG>
+  void twobody(const int itype, const int jtype, const F_FLOAT r, F_FLOAT &evdwl,
+               F_FLOAT &fpair) const;
+  template <int EVFLAG>
+  void threebody(const int itype, const int jtype, const int ktype, const F_FLOAT value_rij,
+                 const F_FLOAT value_rik, const F_FLOAT value_rjk, F_FLOAT &evdwl3,
+                 F_FLOAT (&fforce)[3]) const;
+
+  template <int NEIGHFLAG>
+  KOKKOS_INLINE_FUNCTION void
+  ev_tally(EV_FLOAT &ev, const int &i, const int &j, const F_FLOAT &epair, const F_FLOAT &fpair,
+           const F_FLOAT &delx, const F_FLOAT &dely, const F_FLOAT &delz) const;
+
+  template <int NEIGHFLAG>
+  KOKKOS_INLINE_FUNCTION void ev_tally3(EV_FLOAT &ev, const int &i, const int &j, int &k,
+                                        const F_FLOAT &evdwl, const F_FLOAT &ecoul, F_FLOAT *fj,
+                                        F_FLOAT *fk, F_FLOAT *drji, F_FLOAT *drki) const;
+
+  typename AT::t_x_array_randomread x;
+  typename AT::t_f_array f;
+  typename AT::t_tagint_1d tag;
+  typename AT::t_int_1d_randomread type;
+
+  DAT::tdual_efloat_1d k_eatom;
+  DAT::tdual_virial_array k_vatom;
+  typename AT::t_efloat_1d d_eatom;
+  typename AT::t_virial_array d_vatom;
+
+  using ScatterFType = Kokkos::Experimental::ScatterView<F_FLOAT *[3], Kokkos::LayoutRight,
+                                                         typename DeviceType::memory_space>;
+  ScatterFType fscatter;
+  using ScatterVType = Kokkos::Experimental::ScatterView<F_FLOAT *[6], Kokkos::LayoutRight,
+                                                         typename DeviceType::memory_space>;
+  ScatterVType vscatter;
+  using ScatterCVType = Kokkos::Experimental::ScatterView<F_FLOAT *[9], Kokkos::LayoutRight,
+                                                          typename DeviceType::memory_space>;
+  ScatterCVType cvscatter;
+  using ScatterEType = Kokkos::Experimental::ScatterView<E_FLOAT *, LMPDeviceType::array_layout,
+                                                         typename DeviceType::memory_space>;
+  ScatterEType escatter;
+
+  typename AT::t_neighbors_2d d_neighbors;
+  typename AT::t_int_1d_randomread d_ilist;
+  typename AT::t_int_1d_randomread d_numneigh;
+
+  int neighflag, newton_pair;
+  int nlocal, nall, eflag, vflag;
+
+  int inum;
+  Kokkos::View<int **, DeviceType> d_neighbors_short;
+  Kokkos::View<int *, DeviceType> d_numneigh_short;
+
+  friend void pair_virial_fdotr_compute<PairUF3Kokkos>(PairUF3Kokkos *);
+};
+
+KOKKOS_INLINE_FUNCTION int min(int i, int j)
+{
+  return i < j ? i : j;
+}
+KOKKOS_INLINE_FUNCTION int max(int i, int j)
+{
+  return i > j ? i : j;
+}
+
+}    // namespace LAMMPS_NS
+
+#endif
+#endif
+

From a00b39615913db3c5a91ea10a8c53a45ab2fd7e2 Mon Sep 17 00:00:00 2001
From: Axel Kohlmeyer <akohlmey@gmail.com>
Date: Mon, 29 Jul 2024 15:12:16 -0400
Subject: [PATCH 137/169] re-enabled unit test

---
 unittest/force-styles/tests/dihedral-hybrid.yaml | 2 +-
 1 file changed, 1 insertion(+), 1 deletion(-)

diff --git a/unittest/force-styles/tests/dihedral-hybrid.yaml b/unittest/force-styles/tests/dihedral-hybrid.yaml
index bf17a7fbf4..4c499a8511 100644
--- a/unittest/force-styles/tests/dihedral-hybrid.yaml
+++ b/unittest/force-styles/tests/dihedral-hybrid.yaml
@@ -2,7 +2,7 @@
 lammps_version: 17 Feb 2022
 date_generated: Fri Mar 18 22:18:02 2022
 epsilon: 2.5e-13
-skip_tests: kokkos_omp
+skip_tests:
 prerequisites: ! |
   atom full
   dihedral harmonic

From 2f2412bd95adde03d93ecdb2fdda3edfa8bc880c Mon Sep 17 00:00:00 2001
From: Axel Kohlmeyer <akohlmey@gmail.com>
Date: Mon, 29 Jul 2024 15:24:05 -0400
Subject: [PATCH 138/169] correctly use versionchanged command

---
 doc/src/fix_meso_move.rst           | 2 +-
 doc/src/fix_mvv_dpd.rst             | 2 +-
 doc/src/fix_rigid_meso.rst          | 2 +-
 doc/src/fix_smd_integrate_tlsph.rst | 2 +-
 doc/src/fix_smd_integrate_ulsph.rst | 2 +-
 5 files changed, 5 insertions(+), 5 deletions(-)

diff --git a/doc/src/fix_meso_move.rst b/doc/src/fix_meso_move.rst
index 281a405ab0..64b451b7f1 100644
--- a/doc/src/fix_meso_move.rst
+++ b/doc/src/fix_meso_move.rst
@@ -247,7 +247,7 @@ defined by the :doc:`atom_style sph <atom_style>` command.
 
 All particles in the group must be mesoscopic SPH/SDPD particles.
 
-versionchanged:: TBD
+.. versionchanged:: TBD
 
 This fix is incompatible with deformation controls that remap velocity,
 for instance the *remap v* option of :doc:`fix deform <fix_deform>`.
diff --git a/doc/src/fix_mvv_dpd.rst b/doc/src/fix_mvv_dpd.rst
index 740785d562..e64a162bf4 100644
--- a/doc/src/fix_mvv_dpd.rst
+++ b/doc/src/fix_mvv_dpd.rst
@@ -97,7 +97,7 @@ These fixes are part of the DPD-MESO package. They are only enabled if
 LAMMPS was built with that package. See the :doc:`Build package
 <Build_package>` page for more info.
 
-versionchanged:: TBD
+.. versionchanged:: TBD
 
 This fix is incompatible with deformation controls that remap velocity,
 for instance the *remap v* option of :doc:`fix deform <fix_deform>`.
diff --git a/doc/src/fix_rigid_meso.rst b/doc/src/fix_rigid_meso.rst
index 933369788e..3f734e3fef 100644
--- a/doc/src/fix_rigid_meso.rst
+++ b/doc/src/fix_rigid_meso.rst
@@ -353,7 +353,7 @@ defined by the :doc:`atom_style sph <atom_style>` command.
 
 All particles in the group must be mesoscopic SPH/SDPD particles.
 
-versionchanged:: TBD
+.. versionchanged:: TBD
 
 This fix is incompatible with deformation controls that remap velocity,
 for instance the *remap v* option of :doc:`fix deform <fix_deform>`.
diff --git a/doc/src/fix_smd_integrate_tlsph.rst b/doc/src/fix_smd_integrate_tlsph.rst
index e714c91a17..44d4bab3a5 100644
--- a/doc/src/fix_smd_integrate_tlsph.rst
+++ b/doc/src/fix_smd_integrate_tlsph.rst
@@ -53,7 +53,7 @@ Restrictions
 This fix is part of the MACHDYN package.  It is only enabled if
 LAMMPS was built with that package.  See the :doc:`Build package <Build_package>` page for more info.
 
-versionchanged:: TBD
+.. versionchanged:: TBD
 
 This fix is incompatible with deformation controls that remap velocity,
 for instance the *remap v* option of :doc:`fix deform <fix_deform>`.
diff --git a/doc/src/fix_smd_integrate_ulsph.rst b/doc/src/fix_smd_integrate_ulsph.rst
index 60c185db5f..6b1e070763 100644
--- a/doc/src/fix_smd_integrate_ulsph.rst
+++ b/doc/src/fix_smd_integrate_ulsph.rst
@@ -61,7 +61,7 @@ Restrictions
 This fix is part of the MACHDYN package.  It is only enabled if
 LAMMPS was built with that package.  See the :doc:`Build package <Build_package>` page for more info.
 
-versionchanged:: TBD
+.. versionchanged:: TBD
 
 This fix is incompatible with deformation controls that remap velocity,
 for instance the *remap v* option of :doc:`fix deform <fix_deform>`.

From 41254b26c77860853ce6ce37c1dc153771174448 Mon Sep 17 00:00:00 2001
From: Axel Kohlmeyer <akohlmey@gmail.com>
Date: Mon, 29 Jul 2024 17:01:34 -0400
Subject: [PATCH 139/169] backward compatibility not needed

---
 lib/kokkos/cmake/kokkos_arch.cmake | 6 ------
 1 file changed, 6 deletions(-)

diff --git a/lib/kokkos/cmake/kokkos_arch.cmake b/lib/kokkos/cmake/kokkos_arch.cmake
index 816a532950..df11c76cc3 100644
--- a/lib/kokkos/cmake/kokkos_arch.cmake
+++ b/lib/kokkos/cmake/kokkos_arch.cmake
@@ -1045,12 +1045,6 @@ FOREACH(ARCH IN LISTS SUPPORTED_AMD_ARCHS)
       SET(KOKKOS_ARCH_NAVI1100 ON)
       BREAK()
     ENDIF()
-    STRING(REGEX MATCH "1103" IS_1103 ${ARCH})
-    IF(IS_1103)
-      SET(KOKKOS_ARCH_AMD_GFX1103 ON)
-      SET(KOKKOS_ARCH_NAVI ON)
-      BREAK()
-    ENDIF()
     STRING(REGEX MATCH "1030" IS_1030 ${ARCH})
     IF(IS_1030)
       SET(KOKKOS_ARCH_AMD_GFX1030 ON)

From e1f17cec7d709fecbd133540f0098491f9b829f6 Mon Sep 17 00:00:00 2001
From: Axel Kohlmeyer <akohlmey@gmail.com>
Date: Mon, 29 Jul 2024 17:11:51 -0400
Subject: [PATCH 140/169] update list of supported devices

---
 doc/src/Build_extras.rst | 3 +++
 1 file changed, 3 insertions(+)

diff --git a/doc/src/Build_extras.rst b/doc/src/Build_extras.rst
index 4802c67420..eae247d66a 100644
--- a/doc/src/Build_extras.rst
+++ b/doc/src/Build_extras.rst
@@ -639,6 +639,9 @@ They must be specified in uppercase.
    *  - AMD_GFX1100
       - GPU
       - AMD GPU RX7900XTX
+   *  - AMD_GFX1103
+      - GPU
+      - AMD Phoenix APU with Radeon 740M/760M/780M/880M/890M
    *  - INTEL_GEN
       - GPU
       - SPIR64-based devices, e.g. Intel GPUs, using JIT

From 6eb367946839ba0d9a20fe30a02c5e2423c27ee0 Mon Sep 17 00:00:00 2001
From: Axel Kohlmeyer <akohlmey@gmail.com>
Date: Mon, 29 Jul 2024 19:59:22 -0400
Subject: [PATCH 141/169] add commented out commands for visualization with
 LAMMPS-GUI

---
 examples/charmmfsw/data.charmmfsw.gz | Bin 764185 -> 764462 bytes
 examples/charmmfsw/in.charmmfsw      |  11 ++++++++++-
 2 files changed, 10 insertions(+), 1 deletion(-)

diff --git a/examples/charmmfsw/data.charmmfsw.gz b/examples/charmmfsw/data.charmmfsw.gz
index 0fe7d2df0b12f2f669aa1f69bb92269561da39e6..8d5741d0f9c8e0dee62f6d557a691d4f28fb59b1 100644
GIT binary patch
delta 753608
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Ops)Fx`@3F-JO2ZZ;BFKE

diff --git a/examples/charmmfsw/in.charmmfsw b/examples/charmmfsw/in.charmmfsw
index fe7f486006..204c2627d3 100644
--- a/examples/charmmfsw/in.charmmfsw
+++ b/examples/charmmfsw/in.charmmfsw
@@ -28,7 +28,16 @@ neighbor        2 bin
 neigh_modify    delay 2 every 1
 
 fix             1 all shake 1e-6 100 100 m 1.008 a 142
-fix             2 all nvt temp 303.15 303.15 100.0
+fix             2        all      nvt temp 303.15 303.15 100.0
+
+# for visualization with LAMMPS-GUI
+group           water type 18 60
+group           nowater subtract all water
+group           ions type 63 64
+group           other subtract all water ions
+
+# dump            viz      other    image 10 myimage-*.ppm element type size 800 800 zoom 2.82954 shiny 0.5 fsaa yes bond none none view 20 10 box no 0.0 axes no 0.0 0.0 center s 0.521318 0.489856 0.489856
+# dump_modify viz pad 9 boxcolor darkblue backcolor darkgray element H H H H H H H H H H H H H H H H H H C C C C C C C C C C C C C C C C C C C N N N N N N N N N N N N N N O O O O O O O O O P S Cl K  adiam 1 1.92 adiam 2 1.92 adiam 3 1.92 adiam 4 1.92 adiam 5 1.92 adiam 6 1.92 adiam 7 1.92 adiam 8 1.92 adiam 9 1.92 adiam 10 1.92 adiam 11 1.92 adiam 12 1.92 adiam 13 1.92 adiam 14 1.92 adiam 15 1.92 adiam 16 1.92 adiam 17 1.92 adiam 18 1.92 adiam 19 2.72 adiam 20 2.72 adiam 21 2.72 adiam 22 2.72 adiam 23 2.72 adiam 24 2.72 adiam 25 2.72 adiam 26 2.72 adiam 27 2.72 adiam 28 2.72 adiam 29 2.72 adiam 30 2.72 adiam 31 2.72 adiam 32 2.72 adiam 33 2.72 adiam 34 2.72 adiam 35 2.72 adiam 36 2.72 adiam 37 2.72 adiam 38 2.48 adiam 39 2.48 adiam 40 2.48 adiam 41 2.48 adiam 42 2.48 adiam 43 2.48 adiam 44 2.48 adiam 45 2.48 adiam 46 2.48 adiam 47 2.48 adiam 48 2.48 adiam 49 2.48 adiam 50 2.48 adiam 51 2.48 adiam 52 2.432 adiam 53 2.432 adiam 54 2.432 adiam 55 2.432 adiam 56 2.432 adiam 57 2.432 adiam 58 2.432 adiam 59 2.432 adiam 60 2.432 adiam 61 2.88 adiam 62 2.88 adiam 63 3.632 adiam 64 2.816  
 
 thermo          10
 thermo_style    custom step etotal evdwl ecoul elong edihed pe ke temp press

From afcf00c399b5bd3f0ab519bcf2a4166b5766e034 Mon Sep 17 00:00:00 2001
From: Axel Kohlmeyer <akohlmey@gmail.com>
Date: Mon, 29 Jul 2024 19:59:36 -0400
Subject: [PATCH 142/169] update

---
 tools/lammps-gui/TODO.md | 2 ++
 1 file changed, 2 insertions(+)

diff --git a/tools/lammps-gui/TODO.md b/tools/lammps-gui/TODO.md
index e44d477a3a..bef30c1309 100644
--- a/tools/lammps-gui/TODO.md
+++ b/tools/lammps-gui/TODO.md
@@ -2,6 +2,8 @@ LAMMPS-GUI TODO list:
 
 # Short term goals (v1.x)
 
+- figure out how widgets can be resized to fraction of available screen size.
+- figure out stacking order of frames and whether it can be more flexible
 - bundle LAMMPS tutorial input files
 
 - implement indenting regions for (nested) loops?

From 9af53e3af891a134544f64db70e0c95bcc49606f Mon Sep 17 00:00:00 2001
From: Axel Kohlmeyer <akohlmey@gmail.com>
Date: Mon, 29 Jul 2024 20:00:30 -0400
Subject: [PATCH 143/169] portability

---
 tools/lammps-gui/main.cpp | 1 -
 1 file changed, 1 deletion(-)

diff --git a/tools/lammps-gui/main.cpp b/tools/lammps-gui/main.cpp
index d7e8e66764..4820d48ebb 100644
--- a/tools/lammps-gui/main.cpp
+++ b/tools/lammps-gui/main.cpp
@@ -14,7 +14,6 @@
 #include "lammpsgui.h"
 
 #include <QApplication>
-#include <qconfig-64.h>
 
 #include <cstdio>
 #include <cstring>

From f3c1697b10c782127911eb5fe088c67573068dc0 Mon Sep 17 00:00:00 2001
From: Axel Kohlmeyer <akohlmey@gmail.com>
Date: Mon, 29 Jul 2024 20:01:06 -0400
Subject: [PATCH 144/169] support reading compressed files, same as LAMMPS
 itself.

---
 tools/lammps-gui/fileviewer.cpp | 76 ++++++++++++++++++++++++++-------
 1 file changed, 60 insertions(+), 16 deletions(-)

diff --git a/tools/lammps-gui/fileviewer.cpp b/tools/lammps-gui/fileviewer.cpp
index e0c08c4e69..ca4fc9a465 100644
--- a/tools/lammps-gui/fileviewer.cpp
+++ b/tools/lammps-gui/fileviewer.cpp
@@ -17,11 +17,14 @@
 
 #include <QApplication>
 #include <QFile>
+#include <QFileInfo>
 #include <QIcon>
 #include <QKeySequence>
+#include <QProcess>
 #include <QSettings>
 #include <QShortcut>
 #include <QString>
+#include <QStringList>
 #include <QTextCursor>
 #include <QTextStream>
 
@@ -37,24 +40,65 @@ FileViewer::FileViewer(const QString &_filename, QWidget *parent) :
 
     // open and read file. Set editor to read-only.
     QFile file(fileName);
-    if (file.open(QIODevice::Text | QIODevice::ReadOnly)) {
-        QTextStream in(&file);
-        QString content = in.readAll();
-        file.close();
+    QFileInfo finfo(file);
+    QString command;
+    QString content;
+    QProcess decomp;
+    QStringList args = {"-cdf", fileName};
+    bool compressed  = false;
 
-        QFont text_font;
-        QSettings settings;
-        text_font.fromString(settings.value("textfont", text_font.toString()).toString());
-        document()->setDefaultFont(text_font);
-
-        document()->setPlainText(content);
-        moveCursor(QTextCursor::Start, QTextCursor::MoveAnchor);
-        setReadOnly(true);
-        setLineWrapMode(NoWrap);
-        setMinimumSize(800, 500);
-        setWindowIcon(QIcon(":/icons/lammps-icon-128x128.png"));
-        setWindowTitle("LAMMPS-GUI - Viewer - " + fileName);
+    // match suffix with decompression program
+    if (finfo.suffix() == "gz") {
+        command    = "gizp";
+        compressed = true;
+    } else if (finfo.suffix() == "bz2") {
+        command    = "bzip2";
+        compressed = true;
+    } else if (finfo.suffix() == "zst") {
+        command    = "zstd";
+        compressed = true;
+    } else if (finfo.suffix() == "xz") {
+        command    = "xz";
+        compressed = true;
+    } else if (finfo.suffix() == "lzma") {
+        command = "xz";
+        args.insert(1, "--format=lzma");
+        compressed = true;
+    } else if (finfo.suffix() == "lz4") {
+        command    = "lz4";
+        compressed = true;
     }
+
+    // read compressed file from pipe
+    if (compressed) {
+        decomp.start(command, args, QIODevice::ReadOnly);
+        if (decomp.waitForStarted()) {
+            while (decomp.waitForReadyRead())
+                content += decomp.readAll();
+        } else {
+            content = "\nCould not open compressed file %1 with decompression program %2\n";
+            content = content.arg(fileName).arg(command);
+        }
+        decomp.close();
+    } else if (file.open(QIODevice::Text | QIODevice::ReadOnly)) {
+        // read plain text
+        QTextStream in(&file);
+        content = in.readAll();
+        file.close();
+    }
+
+    QFont text_font;
+    QSettings settings;
+    text_font.fromString(settings.value("textfont", text_font.toString()).toString());
+    document()->setDefaultFont(text_font);
+
+    document()->setPlainText(content);
+    moveCursor(QTextCursor::Start, QTextCursor::MoveAnchor);
+    setReadOnly(true);
+    setLineWrapMode(NoWrap);
+    setMinimumSize(800, 500);
+    setWindowIcon(QIcon(":/icons/lammps-icon-128x128.png"));
+    setWindowTitle("LAMMPS-GUI - Viewer - " + fileName);
 }
 
 void FileViewer::quit()

From 1d5aa19e4f442c0d39c18ec91a7987bf422a9808 Mon Sep 17 00:00:00 2001
From: Axel Kohlmeyer <akohlmey@gmail.com>
Date: Mon, 29 Jul 2024 20:13:09 -0400
Subject: [PATCH 145/169] document on-the-fly decompression for file viewer

---
 doc/src/Howto_lammps_gui.rst | 10 ++++++++--
 1 file changed, 8 insertions(+), 2 deletions(-)

diff --git a/doc/src/Howto_lammps_gui.rst b/doc/src/Howto_lammps_gui.rst
index 127c682d4f..1283bcfa5a 100644
--- a/doc/src/Howto_lammps_gui.rst
+++ b/doc/src/Howto_lammps_gui.rst
@@ -500,10 +500,16 @@ context menu that open the corresponding documentation page in the
 online LAMMPS documentation in a web browser window.  When using the
 keyboard, the first of those entries is chosen.
 
+.. versionadded:: 1.6
+
 If the word under the cursor is a file, then additionally the context
 menu has an entry to open the file in a read-only text viewer window.
 This is a convenient way to view the contents of files that are
-referenced in the input.
+referenced in the input.  The file viewer also supports on-the-fly
+decompression based on the file name suffix in a :ref:`similar fashion
+as available with LAMMPS <gzip>`.  If the necessary decompression
+program is missing or the file cannot be decompressed, the viewer window
+will contain a corresponding message.
 
 Menu
 ----
@@ -523,7 +529,7 @@ The ``File`` menu offers the usual options:
 
 - ``New`` clears the current buffer and resets the file name to ``*unknown*``
 - ``Open`` opens a dialog to select a new file for editing in the *Editor*
-- ``View`` opens a dialog to select a file for viewing in a *separate* window (read-only)
+- ``View`` opens a dialog to select a file for viewing in a *separate* window (read-only) with support for on-the-fly decompression as explained above.
 - ``Save`` saves the current file; if the file name is ``*unknown*``
   a dialog will open to select a new file name
 - ``Save As`` opens a dialog to select and new file name (and folder, if

From 60d118a41a2f1ab5bd1909de37f931f9b492e55c Mon Sep 17 00:00:00 2001
From: Axel Kohlmeyer <akohlmey@gmail.com>
Date: Mon, 29 Jul 2024 20:13:27 -0400
Subject: [PATCH 146/169] update to current list of compression tools

---
 doc/src/Build_settings.rst | 4 ++--
 1 file changed, 2 insertions(+), 2 deletions(-)

diff --git a/doc/src/Build_settings.rst b/doc/src/Build_settings.rst
index 34100871ce..b6aa6e4114 100644
--- a/doc/src/Build_settings.rst
+++ b/doc/src/Build_settings.rst
@@ -414,8 +414,8 @@ Read or write compressed files
 If this option is enabled, large files can be read or written with
 compression by ``gzip`` or similar tools by several LAMMPS commands,
 including :doc:`read_data <read_data>`, :doc:`rerun <rerun>`, and
-:doc:`dump <dump>`.  Supported compression tools are currently
-``gzip``, ``bzip2``, ``zstd``, and ``lzma``.
+:doc:`dump <dump>`.  Supported compression tools and algorithms are currently
+``gzip``, ``bzip2``, ``zstd``, ``xz``, ``lz4``, and ``lzma`` (via xz).
 
 .. tabs::
 

From d5e57ac02d17d9b0794127c01245214b3a708f2c Mon Sep 17 00:00:00 2001
From: Axel Kohlmeyer <akohlmey@gmail.com>
Date: Mon, 29 Jul 2024 23:49:13 -0400
Subject: [PATCH 147/169] reimplement using C++11

---
 src/tokenizer.cpp                 | 93 ++++++++++++++++++++-----------
 unittest/utils/test_tokenizer.cpp | 34 +++++++----
 2 files changed, 82 insertions(+), 45 deletions(-)

diff --git a/src/tokenizer.cpp b/src/tokenizer.cpp
index 2db7f1dd41..a2b95ab89e 100644
--- a/src/tokenizer.cpp
+++ b/src/tokenizer.cpp
@@ -287,15 +287,20 @@ std::string ValueTokenizer::next_string()
 int ValueTokenizer::next_int()
 {
   std::string current = tokens.next();
-  if (!utils::is_integer(current)) { throw InvalidIntegerException(current); }
-  const char *str = current.c_str();
-  char *end = nullptr;
-  auto val = std::strtoll(str, &end, 10);
-  // only partially converted
-  if ((str + current.size()) != end) { throw InvalidIntegerException(current); }
-  // out of range
-  if ((val < -MAXSMALLINT) || (val > MAXSMALLINT)) { throw InvalidIntegerException(current); }
-  return (int) val;
+  try {
+    std::size_t end;
+    auto val = std::stoi(current, &end);
+    // only partially converted
+    if (current.size() != end) { throw InvalidIntegerException(current); }
+    return val;
+
+    // rethrow exceptions from std::stoi()
+  } catch (std::out_of_range const &) {
+    throw InvalidIntegerException(current);
+  } catch (std::invalid_argument const &) {
+    throw InvalidIntegerException(current);
+  }
+  return 0;
 }
 
 /*! Retrieve next token and convert to bigint
@@ -304,15 +309,22 @@ int ValueTokenizer::next_int()
 bigint ValueTokenizer::next_bigint()
 {
   std::string current = tokens.next();
-  if (!utils::is_integer(current)) { throw InvalidIntegerException(current); }
-  const char *str = current.c_str();
-  char *end = nullptr;
-  auto val = std::strtoll(str, &end, 10);
-  // only partially converted
-  if ((str + current.size()) != end) { throw InvalidIntegerException(current); }
-  // out of range
-  if ((val < -MAXBIGINT) || (val > MAXBIGINT)) { throw InvalidIntegerException(current); }
-  return (bigint) val;
+  try {
+    std::size_t end;
+    auto val = std::stoll(current, &end, 10);
+    // only partially converted
+    if (current.size() != end) { throw InvalidIntegerException(current); }
+    // out of range
+    if ((val < (-MAXBIGINT - 1) || (val > MAXBIGINT))) { throw InvalidIntegerException(current); };
+    return (bigint) val;
+
+    // rethrow exceptions from std::stoll()
+  } catch (std::out_of_range const &) {
+    throw InvalidIntegerException(current);
+  } catch (std::invalid_argument const &) {
+    throw InvalidIntegerException(current);
+  }
+  return 0;
 }
 
 /*! Retrieve next token and convert to tagint
@@ -321,15 +333,22 @@ bigint ValueTokenizer::next_bigint()
 tagint ValueTokenizer::next_tagint()
 {
   std::string current = tokens.next();
-  if (!utils::is_integer(current)) { throw InvalidIntegerException(current); }
-  const char *str = current.c_str();
-  char *end = nullptr;
-  auto val = std::strtoll(str, &end, 10);
-  // only partially converted
-  if ((str + current.size()) != end) { throw InvalidIntegerException(current); }
-  // out of range
-  if ((val < -MAXTAGINT) || (val > MAXTAGINT)) { throw InvalidIntegerException(current); }
-  return (tagint) val;
+  try {
+    std::size_t end;
+    auto val = std::stoll(current, &end, 10);
+    // only partially converted
+    if (current.size() != end) { throw InvalidIntegerException(current); }
+    // out of range
+    if ((val < (-MAXTAGINT - 1) || (val > MAXTAGINT))) { throw InvalidIntegerException(current); }
+    return (tagint) val;
+
+    // rethrow exceptions from std::stoll()
+  } catch (std::out_of_range const &) {
+    throw InvalidIntegerException(current);
+  } catch (std::invalid_argument const &) {
+    throw InvalidIntegerException(current);
+  }
+  return 0;
 }
 
 /*! Retrieve next token and convert to double
@@ -338,13 +357,19 @@ tagint ValueTokenizer::next_tagint()
 double ValueTokenizer::next_double()
 {
   std::string current = tokens.next();
-  if (!utils::is_double(current)) { throw InvalidFloatException(current); }
-  const char *str = current.c_str();
-  char *end = nullptr;
-  double val = std::strtod(str, &end);
-  // only partially converted
-  if ((str + current.size()) != end) { throw InvalidFloatException(current); }
-  return val;
+  try {
+    std::size_t end;
+    auto val = std::stod(current, &end);
+    // only partially converted
+    if (current.size() != end) { throw InvalidFloatException(current); }
+    return val;
+    // rethrow exceptions from std::stod()
+  } catch (std::out_of_range const &) {
+    throw InvalidFloatException(current);
+  } catch (std::invalid_argument const &) {
+    throw InvalidFloatException(current);
+  }
+  return 0.0;
 }
 
 /*! Skip over a given number of tokens
diff --git a/unittest/utils/test_tokenizer.cpp b/unittest/utils/test_tokenizer.cpp
index 6b4e182cdb..d5d6955b32 100644
--- a/unittest/utils/test_tokenizer.cpp
+++ b/unittest/utils/test_tokenizer.cpp
@@ -337,52 +337,64 @@ TEST(ValueTokenizer, move_assignment)
 
 TEST(ValueTokenizer, bad_integer)
 {
-    ValueTokenizer values("f10 f11 f12");
+    ValueTokenizer values("f10 f11 f12 0xff 109951162777 "
+                          "36893488147419103232 36893488147419103232");
     ASSERT_THROW(values.next_int(), InvalidIntegerException);
     ASSERT_THROW(values.next_bigint(), InvalidIntegerException);
     ASSERT_THROW(values.next_tagint(), InvalidIntegerException);
+    ASSERT_THROW(values.next_int(), InvalidIntegerException);
+    ASSERT_THROW(values.next_int(), InvalidIntegerException);
+    ASSERT_THROW(values.next_tagint(), InvalidIntegerException);
+    ASSERT_THROW(values.next_bigint(), InvalidIntegerException);
 }
 
 TEST(ValueTokenizer, bad_double)
 {
-    ValueTokenizer values("1a.0");
+    ValueTokenizer values("1a.0 --2.0 2.4d3 -1e20000 1.0e-1.0");
+    ASSERT_THROW(values.next_double(), InvalidFloatException);
+    ASSERT_THROW(values.next_double(), InvalidFloatException);
+    ASSERT_THROW(values.next_double(), InvalidFloatException);
+    ASSERT_THROW(values.next_double(), InvalidFloatException);
     ASSERT_THROW(values.next_double(), InvalidFloatException);
 }
 
 TEST(ValueTokenizer, valid_int)
 {
-    ValueTokenizer values(fmt::format("10 -{} {}", MAXSMALLINT, MAXSMALLINT));
+    ValueTokenizer values(fmt::format("10 {} {}", -MAXSMALLINT - 1, MAXSMALLINT));
     ASSERT_EQ(values.next_int(), 10);
-    ASSERT_EQ(values.next_int(), -MAXSMALLINT);
+    ASSERT_EQ(values.next_int(), -MAXSMALLINT - 1);
     ASSERT_EQ(values.next_int(), MAXSMALLINT);
 }
 
 TEST(ValueTokenizer, valid_tagint)
 {
-    ValueTokenizer values(fmt::format("42 -{} {} -{} {}", MAXSMALLINT, MAXSMALLINT, MAXTAGINT, MAXTAGINT));
+    ValueTokenizer values(
+        fmt::format("42 {} {} {} {}", -MAXSMALLINT - 1, MAXSMALLINT, -MAXTAGINT - 1, MAXTAGINT));
     ASSERT_EQ(values.next_tagint(), 42);
-    ASSERT_EQ(values.next_tagint(), -MAXSMALLINT);
+    ASSERT_EQ(values.next_tagint(), -MAXSMALLINT - 1);
     ASSERT_EQ(values.next_tagint(), MAXSMALLINT);
-    ASSERT_EQ(values.next_tagint(), -MAXTAGINT);
+    ASSERT_EQ(values.next_tagint(), -MAXTAGINT - 1);
     ASSERT_EQ(values.next_tagint(), MAXTAGINT);
 }
 
 TEST(ValueTokenizer, valid_bigint)
 {
-    ValueTokenizer values(fmt::format("42 -{} {} -{} {}", MAXSMALLINT, MAXSMALLINT, MAXBIGINT, MAXBIGINT));
+    ValueTokenizer values(
+        fmt::format("42 {} {} {} {}", -MAXSMALLINT - 1, MAXSMALLINT, -MAXBIGINT - 1, MAXBIGINT));
     ASSERT_EQ(values.next_bigint(), 42);
-    ASSERT_EQ(values.next_bigint(), -MAXSMALLINT);
+    ASSERT_EQ(values.next_bigint(), -MAXSMALLINT - 1);
     ASSERT_EQ(values.next_bigint(), MAXSMALLINT);
-    ASSERT_EQ(values.next_bigint(), -MAXBIGINT);
+    ASSERT_EQ(values.next_bigint(), -MAXBIGINT - 1);
     ASSERT_EQ(values.next_bigint(), MAXBIGINT);
 }
 
 TEST(ValueTokenizer, valid_double)
 {
-    ValueTokenizer values("3.14 -0.00002 .1 " + std::to_string(MAXBIGINT));
+    ValueTokenizer values("3.14 -0.00002 .1 0xff " + std::to_string(MAXBIGINT));
     ASSERT_DOUBLE_EQ(values.next_double(), 3.14);
     ASSERT_DOUBLE_EQ(values.next_double(), -0.00002);
     ASSERT_DOUBLE_EQ(values.next_double(), 0.1);
+    ASSERT_DOUBLE_EQ(values.next_double(), 255);
     ASSERT_DOUBLE_EQ(values.next_double(), MAXBIGINT);
 }
 

From 361b8c25c43716b6ac462c002e23fbad562e1a40 Mon Sep 17 00:00:00 2001
From: Axel Kohlmeyer <akohlmey@gmail.com>
Date: Tue, 30 Jul 2024 00:34:12 -0400
Subject: [PATCH 148/169] use c++11 function to convert strings to numbers

---
 src/variable.cpp                     | 42 ++++++++++++++++------------
 unittest/commands/test_variables.cpp | 13 ++++++++-
 2 files changed, 36 insertions(+), 19 deletions(-)

diff --git a/src/variable.cpp b/src/variable.cpp
index f308ed6efc..b1aa57732d 100644
--- a/src/variable.cpp
+++ b/src/variable.cpp
@@ -799,8 +799,8 @@ int Variable::next(int narg, char **arg)
         fclose(fp);
 
         if (strlen(buf) > 0) {
-           nextindex = atoi(buf);
-           break;
+          nextindex = std::stoi(buf);
+          break;
         }
         delay = (int) (1000000*random->uniform());
         platform::usleep(delay);
@@ -1115,7 +1115,11 @@ double Variable::compute_equal(int ivar)
     if (ifunc < 0)
       print_var_error(FLERR,fmt::format("cannot find python function {}",data[ivar][0]),ivar);
     python->invoke_function(ifunc,data[ivar][1]);
-    value = atof(data[ivar][1]);
+    try {
+      value = std::stod(data[ivar][1]);
+    } catch (std::exception &e) {
+      print_var_error(FLERR,"has an invalid value", ivar);
+    }
   }
 
   eval_in_progress[ivar] = 0;
@@ -3555,7 +3559,7 @@ tagint Variable::int_between_brackets(char *&ptr, int varallow)
   } else {
     varflag = 0;
     while (*ptr && *ptr != ']') {
-      if (!isdigit(*ptr))
+      if (!(isdigit(*ptr) || (*ptr == '-') || (*ptr == '+') || (*ptr == '*') || (*ptr == '/')))
         error->all(FLERR,"Non digit character between brackets in variable");
       ptr++;
     }
@@ -3566,21 +3570,23 @@ tagint Variable::int_between_brackets(char *&ptr, int varallow)
 
   *ptr = '\0';
 
-  // evaluate index as floating point variable or as tagint via ATOTAGINT()
-
-  if (varflag) {
-    char *id = start+2;
-    int ivar = find(id);
-    if (ivar < 0)
-      error->all(FLERR,"Invalid variable name {} in variable formula", id);
-
-    char *var = retrieve(id);
-    if (var == nullptr)
-      error->all(FLERR,"Invalid variable evaluation for variable {} in variable formula", id);
-    index = static_cast<tagint> (atof(var));
-
-  } else index = ATOTAGINT(start);
+  // evaluate index as floating point variable or as tagint via strtoll()
+  
+  try {
+    if (varflag) {
+      char *id = start+2;
+      int ivar = find(id);
+      if (ivar < 0)
+        error->all(FLERR,"Invalid variable name {} in variable formula", id);
 
+      char *var = retrieve(id);
+      if (var == nullptr)
+        error->all(FLERR,"Invalid variable evaluation for variable {} in variable formula", id);
+      index = static_cast<tagint>(std::stod(var));
+    } else index = static_cast<tagint>(std::stoll(start));
+  } catch (std::exception &e) {
+    error->all(FLERR,"Illegal value in brackets: {}({})", e.what(), start);
+  }
   *ptr = ']';
 
   if (index <= 0)
diff --git a/unittest/commands/test_variables.cpp b/unittest/commands/test_variables.cpp
index 8f2f4ba9d9..2390b1b675 100644
--- a/unittest/commands/test_variables.cpp
+++ b/unittest/commands/test_variables.cpp
@@ -287,6 +287,7 @@ TEST_F(VariableTest, AtomicSystem)
     ASSERT_DOUBLE_EQ(variable->compute_equal("f_press[1]"), 0.0);
     ASSERT_DOUBLE_EQ(variable->compute_equal("c_press"), 0.0);
     ASSERT_DOUBLE_EQ(variable->compute_equal("c_press[2]"), 0.0);
+    ASSERT_DOUBLE_EQ(variable->compute_equal("c_press[1+1]"), 0.0);
     ASSERT_DOUBLE_EQ(variable->compute_equal("1.5+3.25"), 4.75);
     ASSERT_DOUBLE_EQ(variable->compute_equal("-2.5*1.5"), -3.75);
 
@@ -302,8 +303,18 @@ TEST_F(VariableTest, AtomicSystem)
                  variable->compute_equal("v_self"););
     TEST_FAILURE(".*ERROR: Variable sum2: Inconsistent lengths in vector-style variable.*",
                  variable->compute_equal("max(v_sum2)"););
-    TEST_FAILURE("ERROR: Mismatched fix in variable formula.*",
+    TEST_FAILURE(".*ERROR: Mismatched fix in variable formula.*",
                  variable->compute_equal("f_press"););
+    TEST_FAILURE(".*ERROR .*Variable formula compute vector is accessed out-of-range.*",
+                 variable->compute_equal("c_press[10]"););
+    TEST_FAILURE(".*ERROR: Non digit character between brackets in variable.*",
+                 variable->compute_equal("c_press[axy]"););
+    TEST_FAILURE(".*ERROR: Illegal value in brackets: stoll.*",
+                 variable->compute_equal("c_press[73786976294838206464]"););
+    TEST_FAILURE(".*ERROR: Index between variable brackets must be positive.*",
+                 variable->compute_equal("c_press[-2]"););
+    TEST_FAILURE(".*ERROR: Index between variable brackets must be positive.*",
+                 variable->compute_equal("c_press[0]"););
 }
 
 TEST_F(VariableTest, Expressions)

From 95513838dad0d48b33be2e92d7161c1f8f785e7d Mon Sep 17 00:00:00 2001
From: Axel Kohlmeyer <akohlmey@gmail.com>
Date: Tue, 30 Jul 2024 00:54:12 -0400
Subject: [PATCH 149/169] fix typo

---
 tools/lammps-gui/fileviewer.cpp | 2 +-
 1 file changed, 1 insertion(+), 1 deletion(-)

diff --git a/tools/lammps-gui/fileviewer.cpp b/tools/lammps-gui/fileviewer.cpp
index ca4fc9a465..69bda7d91b 100644
--- a/tools/lammps-gui/fileviewer.cpp
+++ b/tools/lammps-gui/fileviewer.cpp
@@ -49,7 +49,7 @@ FileViewer::FileViewer(const QString &_filename, QWidget *parent) :
 
     // match suffix with decompression program
     if (finfo.suffix() == "gz") {
-        command    = "gizp";
+        command    = "gzip";
         compressed = true;
     } else if (finfo.suffix() == "bz2") {
         command    = "bzip2";

From 1035dcf735b4f6cda2923da33db9d60ce098aad5 Mon Sep 17 00:00:00 2001
From: Axel Kohlmeyer <akohlmey@gmail.com>
Date: Tue, 30 Jul 2024 01:18:22 -0400
Subject: [PATCH 150/169] get rid of ATOBIGINT

---
 src/read_restart.cpp | 5 +++--
 1 file changed, 3 insertions(+), 2 deletions(-)

diff --git a/src/read_restart.cpp b/src/read_restart.cpp
index ee46d57fc3..ef30bc81d7 100644
--- a/src/read_restart.cpp
+++ b/src/read_restart.cpp
@@ -527,7 +527,8 @@ std::string ReadRestart::file_search(const std::string &inpfile)
   loc = pattern.find('*');
   if (loc != std::string::npos) {
     // the regex matcher in utils::strmatch() only checks the first 256 characters.
-    if (loc > 256)
+    // a 64-bit integer timestep will consume 20 characters, so 236 chars is the cutoff.
+    if (loc > 236)
       error->one(FLERR, "Filename part before '*' is too long to find restart with largest step");
 
     // convert pattern to equivalent regexp
@@ -538,7 +539,7 @@ std::string ReadRestart::file_search(const std::string &inpfile)
 
     for (const auto &candidate : platform::list_directory(dirname)) {
       if (utils::strmatch(candidate,pattern)) {
-        bigint num = ATOBIGINT(utils::strfind(candidate.substr(loc),"\\d+").c_str());
+        auto num = (bigint) std::stoll(utils::strfind(candidate.substr(loc),"\\d+"));
         if (num > maxnum) maxnum = num;
       }
     }

From 9aadb16c061d801fae629d21edf059a274fcf50e Mon Sep 17 00:00:00 2001
From: Axel Kohlmeyer <akohlmey@gmail.com>
Date: Tue, 30 Jul 2024 01:31:38 -0400
Subject: [PATCH 151/169] not used anymore

---
 src/lmpwindows.h | 60 ------------------------------------------------
 1 file changed, 60 deletions(-)
 delete mode 100644 src/lmpwindows.h

diff --git a/src/lmpwindows.h b/src/lmpwindows.h
deleted file mode 100644
index 34e90a140f..0000000000
--- a/src/lmpwindows.h
+++ /dev/null
@@ -1,60 +0,0 @@
-/* -*- c++ -*- ----------------------------------------------------------
-   LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
-   https://www.lammps.org/, Sandia National Laboratories
-   LAMMPS development team: developers@lammps.org
-
-   Copyright (2003) Sandia Corporation.  Under the terms of Contract
-   DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
-   certain rights in this software.  This software is distributed under
-   the GNU General Public License.
-
-   See the README file in the top-level LAMMPS directory.
-------------------------------------------------------------------------- */
-
-#include <cmath>
-#include <direct.h>
-
-// some symbols have different names in Windows
-
-#undef ATOBIGINT
-#define ATOBIGINT _atoi64
-
-#define pclose _pclose
-#define strdup _strdup
-
-// the following functions are defined to get rid of
-// 'ambiguous call to overloaded function' error in VSS for mismatched type arguments
-#if !defined(__MINGW32__)
-inline double pow(int i, int j)
-{
-  return pow((double) i, j);
-}
-inline double fabs(int i)
-{
-  return fabs((double) i);
-}
-inline double sqrt(int i)
-{
-  return sqrt((double) i);
-}
-#endif
-
-inline double trunc(double x)
-{
-  return x > 0 ? floor(x) : ceil(x);
-}
-
-// Windows version of mkdir function does not have permission flags
-#ifndef S_IRWXU
-#define S_IRWXU 0
-#endif
-#ifndef S_IRGRP
-#define S_IRGRP 0
-#endif
-#ifndef S_IXGRP
-#define S_IXGRP 0
-#endif
-inline int mkdir(const char *path, int)
-{
-  return _mkdir(path);
-}

From d2b12372f10d0e886194ca464aca308ce27b34ed Mon Sep 17 00:00:00 2001
From: Axel Kohlmeyer <akohlmey@gmail.com>
Date: Tue, 30 Jul 2024 01:31:56 -0400
Subject: [PATCH 152/169] not used anymore

---
 src/lmptype.h | 9 ---------
 1 file changed, 9 deletions(-)

diff --git a/src/lmptype.h b/src/lmptype.h
index 4e62a1a7eb..de259b5952 100644
--- a/src/lmptype.h
+++ b/src/lmptype.h
@@ -103,9 +103,6 @@ typedef int64_t bigint;
 #define TAGINT_FORMAT "%d"
 #define BIGINT_FORMAT "%" PRId64
 
-#define ATOTAGINT atoi
-#define ATOBIGINT ATOLL
-
 #define LAMMPS_TAGINT LAMMPS_INT
 #define LAMMPS_TAGINT_2D LAMMPS_INT_2D
 #define LAMMPS_BIGINT LAMMPS_INT64
@@ -141,9 +138,6 @@ typedef int64_t bigint;
 #define TAGINT_FORMAT "%" PRId64
 #define BIGINT_FORMAT "%" PRId64
 
-#define ATOTAGINT ATOLL
-#define ATOBIGINT ATOLL
-
 #define LAMMPS_TAGINT LAMMPS_INT64
 #define LAMMPS_TAGINT_2D LAMMPS_INT64_2D
 #define LAMMPS_BIGINT LAMMPS_INT64
@@ -178,9 +172,6 @@ typedef int bigint;
 #define TAGINT_FORMAT "%d"
 #define BIGINT_FORMAT "%d"
 
-#define ATOTAGINT atoi
-#define ATOBIGINT atoi
-
 #define LAMMPS_TAGINT LAMMPS_INT
 #define LAMMPS_TAGINT_2D LAMMPS_INT_2D
 #define LAMMPS_BIGINT LAMMPS_INT

From 5082d15844fe29c2555ff5cf61cd544f168e3a94 Mon Sep 17 00:00:00 2001
From: Axel Kohlmeyer <akohlmey@gmail.com>
Date: Tue, 30 Jul 2024 03:38:53 -0400
Subject: [PATCH 153/169] use std::stoXX() functions and check for incomplete
 conversions and exceptions

---
 src/utils.cpp | 79 ++++++++++++++++++++++++++++++++++++++++-----------
 1 file changed, 62 insertions(+), 17 deletions(-)

diff --git a/src/utils.cpp b/src/utils.cpp
index 87c46c47ab..27d89f1bf5 100644
--- a/src/utils.cpp
+++ b/src/utils.cpp
@@ -398,17 +398,23 @@ double utils::numeric(const char *file, int line, const std::string &str, bool d
   }
 
   double rv = 0;
+  auto msg = fmt::format("Floating point number {} in input script or data file is invalid", buf);
   try {
-    rv = stod(buf);
+    std::size_t endpos;
+    rv = std::stod(buf, &endpos);
+    if (buf.size() != endpos) {
+      if (do_abort)
+        lmp->error->one(file, line, msg);
+      else
+        lmp->error->all(file, line, msg);
+    }
   } catch (std::invalid_argument const &) {
-    auto msg = fmt::format("Floating point number {} in input script or data file is invalid", buf);
     if (do_abort)
       lmp->error->one(file, line, msg);
     else
       lmp->error->all(file, line, msg);
   } catch (std::out_of_range const &) {
-    auto msg =
-        fmt::format("Floating point number {} in input script or data file is out of range", buf);
+    msg = fmt::format("Floating point number {} in input script or data file is out of range", buf);
     if (do_abort)
       lmp->error->one(file, line, msg);
     else
@@ -459,10 +465,23 @@ int utils::inumeric(const char *file, int line, const std::string &str, bool do_
   }
 
   int rv = 0;
+  auto msg = fmt::format("Integer {} in input script or data file is invalid", buf);
   try {
-    rv = stoi(buf);
+    std::size_t endpos;
+    rv = std::stoi(buf, &endpos);
+    if (buf.size() != endpos) {
+      if (do_abort)
+        lmp->error->one(file, line, msg);
+      else
+        lmp->error->all(file, line, msg);
+    }
+  } catch (std::invalid_argument const &) {
+    if (do_abort)
+      lmp->error->one(file, line, msg);
+    else
+      lmp->error->all(file, line, msg);
   } catch (std::out_of_range const &) {
-    auto msg = fmt::format("Integer {} in input script or data file is out of range", buf);
+    msg = fmt::format("Integer {} in input script or data file is out of range", buf);
     if (do_abort)
       lmp->error->one(file, line, msg);
     else
@@ -514,9 +533,22 @@ bigint utils::bnumeric(const char *file, int line, const std::string &str, bool
   }
 
   long long rv = 0;
+  auto msg = fmt::format("Integer {} in input script or data file is invalid", buf);
   try {
-    rv = stoll(buf);
-    if (rv > MAXBIGINT) throw std::out_of_range("64-bit");
+    std::size_t endpos;
+    rv = std::stoll(buf, &endpos);
+    if (buf.size() != endpos) {
+      if (do_abort)
+        lmp->error->one(file, line, msg);
+      else
+        lmp->error->all(file, line, msg);
+    }
+    if ((rv < (-MAXBIGINT - 1) || (rv > MAXBIGINT))) throw std::out_of_range("bigint");
+  } catch (std::invalid_argument const &) {
+    if (do_abort)
+      lmp->error->one(file, line, msg);
+    else
+      lmp->error->all(file, line, msg);
   } catch (std::out_of_range const &) {
     auto msg = fmt::format("Integer {} in input script or data file is out of range", buf);
     if (do_abort)
@@ -570,9 +602,22 @@ tagint utils::tnumeric(const char *file, int line, const std::string &str, bool
   }
 
   long long rv = 0;
+  auto msg = fmt::format("Integer {} in input script or data file is invalid", buf);
   try {
-    rv = stoll(buf);
-    if (rv > MAXTAGINT) throw std::out_of_range("64-bit");
+    std::size_t endpos;
+    rv = std::stoll(buf, &endpos);
+    if (buf.size() != endpos) {
+      if (do_abort)
+        lmp->error->one(file, line, msg);
+      else
+        lmp->error->all(file, line, msg);
+    }
+    if ((rv < (-MAXTAGINT - 1) || (rv > MAXTAGINT))) throw std::out_of_range("tagint");
+  } catch (std::invalid_argument const &) {
+    if (do_abort)
+      lmp->error->one(file, line, msg);
+    else
+      lmp->error->all(file, line, msg);
   } catch (std::out_of_range const &) {
     auto msg = fmt::format("Integer {} in input script or data file is out of range", buf);
     if (do_abort)
@@ -614,19 +659,19 @@ void utils::bounds(const char *file, int line, const std::string &str,
 
   found = str.find_first_of('*');
   if (found == std::string::npos) {    // contains no '*'
-    nlo = nhi = strtol(str.c_str(), nullptr, 10);
+    nlo = nhi = std::stol(str, nullptr, 10);
   } else if (str.size() == 1) {    // is only '*'
     nlo = nmin;
     nhi = nmax;
   } else if (found == 0) {    // is '*j'
     nlo = nmin;
-    nhi = strtol(str.substr(1).c_str(), nullptr, 10);
+    nhi = std::stol(str.substr(1), nullptr, 10);
   } else if (str.size() == found + 1) {    // is 'i*'
-    nlo = strtol(str.c_str(), nullptr, 10);
+    nlo = std::stol(str, nullptr, 10);
     nhi = nmax;
   } else {    // is 'i*j'
-    nlo = strtol(str.c_str(), nullptr, 10);
-    nhi = strtol(str.substr(found + 1).c_str(), nullptr, 10);
+    nlo = std::stol(str, nullptr, 10);
+    nhi = std::stol(str.substr(found + 1), nullptr, 10);
   }
 
   if (error) {
@@ -1697,10 +1742,10 @@ double utils::timespec2seconds(const std::string &timespec)
 int utils::date2num(const std::string &date)
 {
   std::size_t found = date.find_first_not_of("0123456789 ");
-  int num = strtol(date.substr(0, found).c_str(), nullptr, 10);
+  int num = std::stol(date.substr(0, found), nullptr, 10);
   auto month = date.substr(found);
   found = month.find_first_of("0123456789 ");
-  num += strtol(month.substr(found).c_str(), nullptr, 10) * 10000;
+  num += std::stol(month.substr(found), nullptr, 10) * 10000;
   if (num < 1000000) num += 20000000;
 
   if (strmatch(month, "^Jan"))

From f0e9d0c96d46117d90256ff0c6c5f8415485e3a9 Mon Sep 17 00:00:00 2001
From: Axel Kohlmeyer <akohlmey@gmail.com>
Date: Tue, 30 Jul 2024 03:39:03 -0400
Subject: [PATCH 154/169] update comment

---
 src/variable.cpp | 4 ++--
 1 file changed, 2 insertions(+), 2 deletions(-)

diff --git a/src/variable.cpp b/src/variable.cpp
index b1aa57732d..867bb83ed1 100644
--- a/src/variable.cpp
+++ b/src/variable.cpp
@@ -3570,8 +3570,8 @@ tagint Variable::int_between_brackets(char *&ptr, int varallow)
 
   *ptr = '\0';
 
-  // evaluate index as floating point variable or as tagint via strtoll()
-  
+  // evaluate index as floating point variable or as tagint via stoll()
+
   try {
     if (varflag) {
       char *id = start+2;

From a75862088a36c459d206337866da7c7cf88a0743 Mon Sep 17 00:00:00 2001
From: Axel Kohlmeyer <akohlmey@gmail.com>
Date: Tue, 30 Jul 2024 03:43:26 -0400
Subject: [PATCH 155/169] replace atof() with std::stod()

---
 src/variable.cpp | 12 ++++++------
 1 file changed, 6 insertions(+), 6 deletions(-)

diff --git a/src/variable.cpp b/src/variable.cpp
index 867bb83ed1..d4b2e390d6 100644
--- a/src/variable.cpp
+++ b/src/variable.cpp
@@ -1465,9 +1465,9 @@ double Variable::evaluate(char *str, Tree **tree, int ivar)
       if (tree) {
         auto newtree = new Tree();
         newtree->type = VALUE;
-        newtree->value = atof(number);
+        newtree->value = std::stod(number);
         treestack[ntreestack++] = newtree;
-      } else argstack[nargstack++] = atof(number);
+      } else argstack[nargstack++] = std::stod(number);
 
       delete[] number;
 
@@ -2070,9 +2070,9 @@ double Variable::evaluate(char *str, Tree **tree, int ivar)
             if (tree) {
               auto newtree = new Tree();
               newtree->type = VALUE;
-              newtree->value = atof(var);
+              newtree->value = std::stod(var);
               treestack[ntreestack++] = newtree;
-            } else argstack[nargstack++] = atof(var);
+            } else argstack[nargstack++] = std::stod(var);
 
           // vector from vector-style variable
           // evaluate the vector-style variable, put result in newtree
@@ -4691,7 +4691,7 @@ int Variable::special_function(const std::string &word, char *contents, Tree **t
     // save value in tree or on argstack
 
     if (style[ivar] == SCALARFILE) {
-      double value = atof(data[ivar][0]);
+      double value = std::stod(data[ivar][0]);
       int done = reader[ivar]->read_scalar(data[ivar][0]);
       if (done) remove(ivar);
 
@@ -5284,7 +5284,7 @@ double Variable::evaluate_boolean(char *str)
 
       onechar = str[i];
       str[i] = '\0';
-      argstack[nargstack].value = atof(&str[istart]);
+      argstack[nargstack].value = std::stod(&str[istart]);
       str[i] = onechar;
 
       argstack[nargstack++].flag = 0;

From 92cbbaab6a7c00a3fd4b858f32839b747d9c5c83 Mon Sep 17 00:00:00 2001
From: Axel Kohlmeyer <akohlmey@gmail.com>
Date: Tue, 30 Jul 2024 03:54:47 -0400
Subject: [PATCH 156/169] no longer used

---
 src/lmptype.h | 2 --
 1 file changed, 2 deletions(-)

diff --git a/src/lmptype.h b/src/lmptype.h
index de259b5952..d2181c9898 100644
--- a/src/lmptype.h
+++ b/src/lmptype.h
@@ -74,10 +74,8 @@ namespace LAMMPS_NS {
 
 #ifdef LAMMPS_LONGLONG_TO_LONG
 #define MPI_LL MPI_LONG
-#define ATOLL atoll
 #else
 #define MPI_LL MPI_LONG_LONG
-#define ATOLL atol
 #endif
 
 // for atomic problems that exceed 2 billion (2^31) atoms

From 620af2599be1ede6e88a6db2defefeead729b9b7 Mon Sep 17 00:00:00 2001
From: Axel Kohlmeyer <akohlmey@gmail.com>
Date: Tue, 30 Jul 2024 03:57:23 -0400
Subject: [PATCH 157/169] use std::stoX() functions

---
 src/compute_bond_local.cpp | 20 +++++++++++---------
 src/compute_pair_local.cpp |  2 +-
 src/lammps.cpp             |  2 +-
 src/reader_native.cpp      |  2 +-
 src/universe.cpp           |  9 ++++-----
 src/write_coeff.cpp        |  2 +-
 6 files changed, 19 insertions(+), 18 deletions(-)

diff --git a/src/compute_bond_local.cpp b/src/compute_bond_local.cpp
index 9ed591f73f..38cc372e22 100644
--- a/src/compute_bond_local.cpp
+++ b/src/compute_bond_local.cpp
@@ -13,21 +13,23 @@
 ------------------------------------------------------------------------- */
 
 #include "compute_bond_local.h"
-#include <cmath>
-#include <cstring>
+
 #include "atom.h"
 #include "atom_vec.h"
-#include "molecule.h"
-#include "update.h"
-#include "domain.h"
-#include "force.h"
 #include "bond.h"
 #include "comm.h"
+#include "domain.h"
+#include "error.h"
+#include "force.h"
 #include "input.h"
-#include "variable.h"
 #include "math_extra.h"
 #include "memory.h"
-#include "error.h"
+#include "molecule.h"
+#include "update.h"
+#include "variable.h"
+
+#include <cmath>
+#include <cstring>
 
 using namespace LAMMPS_NS;
 
@@ -81,7 +83,7 @@ ComputeBondLocal::ComputeBondLocal(LAMMPS *lmp, int narg, char **arg) :
       vstr[nvar] = utils::strdup(&arg[iarg][2]);
       nvar++;
     } else if (arg[iarg][0] == 'b') {
-      int n = atoi(&arg[iarg][1]);
+      int n = std::stoi(&arg[iarg][1]);
       if (n <= 0) error->all(FLERR, "Invalid keyword {} in compute bond/local command", arg[iarg]);
       bstyle[nvalues] = BN;
       bindex[nvalues++] = n - 1;
diff --git a/src/compute_pair_local.cpp b/src/compute_pair_local.cpp
index 88991f7481..ac6a3bfb99 100644
--- a/src/compute_pair_local.cpp
+++ b/src/compute_pair_local.cpp
@@ -67,7 +67,7 @@ ComputePairLocal::ComputePairLocal(LAMMPS *lmp, int narg, char **arg) :
     else if (strcmp(arg[iarg], "dz") == 0)
       pstyle[nvalues++] = DZ;
     else if (arg[iarg][0] == 'p') {
-      int n = atoi(&arg[iarg][1]);
+      int n = std::stoi(&arg[iarg][1]);
       if (n <= 0) error->all(FLERR, "Invalid keyword {} in compute pair/local command", arg[iarg]);
       pstyle[nvalues] = PN;
       pindex[nvalues++] = n - 1;
diff --git a/src/lammps.cpp b/src/lammps.cpp
index b3659fdf50..8e81f785de 100644
--- a/src/lammps.cpp
+++ b/src/lammps.cpp
@@ -191,7 +191,7 @@ LAMMPS::LAMMPS(int narg, char **arg, MPI_Comm communicator) :
     int me,nprocs;
     MPI_Comm_rank(communicator,&me);
     MPI_Comm_size(communicator,&nprocs);
-    int color = atoi(arg[iarg+1]);
+    int color = std::stoi(arg[iarg+1]);
     MPI_Comm subcomm;
     MPI_Comm_split(communicator,color,me,&subcomm);
     external_comm = communicator;
diff --git a/src/reader_native.cpp b/src/reader_native.cpp
index 10d16ac859..f252e01644 100644
--- a/src/reader_native.cpp
+++ b/src/reader_native.cpp
@@ -484,7 +484,7 @@ void ReaderNative::read_atoms(int n, int nfield, double **fields)
       // convert selected fields to floats
 
       for (int m = 0; m < nfield; m++)
-        fields[i][m] = atof(words[fieldindex[m]].c_str());
+        fields[i][m] = std::stod(words[fieldindex[m]]);
     }
   }
 }
diff --git a/src/universe.cpp b/src/universe.cpp
index edd5b01031..fb07e26759 100644
--- a/src/universe.cpp
+++ b/src/universe.cpp
@@ -181,10 +181,10 @@ void Universe::add_world(char *str)
       if ((found == 0) || (found == (part.size() - 1))) {
         valid = false;
       } else if (found == std::string::npos) {
-        nper = atoi(part.c_str());
+        nper = std::stoi(part);
       } else {
-        n = atoi(part.substr(0,found).c_str());
-        nper = atoi(part.substr(found+1).c_str());
+        n = std::stoi(part.substr(0,found));
+        nper = std::stoi(part.substr(found+1));
       }
     }
 
@@ -193,8 +193,7 @@ void Universe::add_world(char *str)
     if (n < 1 || nper < 1) valid = false;
 
     if (!valid)
-      error->universe_all(FLERR,fmt::format("Invalid partition string '{}'",
-                                            str));
+      error->universe_all(FLERR, fmt::format("Invalid partition string '{}'", str));
   } else nper = nprocs;
 
   memory->grow(procs_per_world,nworlds+n,"universe:procs_per_world");
diff --git a/src/write_coeff.cpp b/src/write_coeff.cpp
index 11987d4b37..5a7177f62f 100644
--- a/src/write_coeff.cpp
+++ b/src/write_coeff.cpp
@@ -152,7 +152,7 @@ void WriteCoeff::command(int narg, char **arg)
           }
 
           // parse type number and skip over it
-          int type = atoi(str);
+          int type = std::stoi(str);
           char *p = str;
           while ((*p != '\0') && (*p == ' ')) ++p;
           while ((*p != '\0') && isdigit(*p)) ++p;

From 0ea45d89d9fe39d61302e995d9b9b2c9773a2ad2 Mon Sep 17 00:00:00 2001
From: Axel Kohlmeyer <akohlmey@gmail.com>
Date: Tue, 30 Jul 2024 05:45:24 -0400
Subject: [PATCH 158/169] clarify that all hybrid styles do not write Coeff
 sections

---
 doc/src/write_data.rst | 10 ++++++----
 1 file changed, 6 insertions(+), 4 deletions(-)

diff --git a/doc/src/write_data.rst b/doc/src/write_data.rst
index e1e5b04953..937ab5ba02 100644
--- a/doc/src/write_data.rst
+++ b/doc/src/write_data.rst
@@ -51,10 +51,12 @@ value.
 
    The write_data command may not always write all coefficient settings
    to the corresponding Coeff sections of the data file.  This can have
-   one of multiple reasons. 1) A few styles may be missing the code that
-   would write those sections (if you come across one, please notify
-   the LAMMPS developers). 2) Some pair styles require a single pair_coeff
-   statement and those are not compatible with data files. 3) The
+   one of multiple reasons.  1) The style may be a hybrid style. In that
+   case *no* coeff information is written.  2) A few styles may be
+   missing the code that would write those sections (This is rare these
+   days, but if you come across one, please notify the LAMMPS
+   developers).  3) Some pair styles require a single pair_coeff
+   statement and those are not compatible with data files.  4) The
    default for write_data is to write a PairCoeff section, which has
    only entries for atom types i == j. The remaining coefficients would
    be inferred through the currently selected mixing rule.  If there has

From 1c40cd1c222bbb7d3d03e77e3901878d309549f3 Mon Sep 17 00:00:00 2001
From: Axel Kohlmeyer <akohlmey@gmail.com>
Date: Tue, 30 Jul 2024 08:45:01 -0400
Subject: [PATCH 159/169] avoid segfault

---
 src/ML-IAP/mliap_unified.cpp | 6 ++++--
 1 file changed, 4 insertions(+), 2 deletions(-)

diff --git a/src/ML-IAP/mliap_unified.cpp b/src/ML-IAP/mliap_unified.cpp
index 3f0d0b2a8f..9998ff2af4 100644
--- a/src/ML-IAP/mliap_unified.cpp
+++ b/src/ML-IAP/mliap_unified.cpp
@@ -253,8 +253,10 @@ void LAMMPS_NS::update_pair_energy(MLIAPData *data, double *eij)
     double e = 0.5 * eij[ii];
 
     // must not count any contribution where i is not a local atom
-    data->eatoms[i] += e;
-    e_total += e;
+    if (i < data->nlocal) {
+      data->eatoms[i] += e;
+      e_total += e;
+    }
   }
   data->energy = e_total;
 }

From cb6e71b72f399d28e135e44d2575f18ee96cfed7 Mon Sep 17 00:00:00 2001
From: Axel Kohlmeyer <akohlmey@gmail.com>
Date: Tue, 30 Jul 2024 08:46:01 -0400
Subject: [PATCH 160/169] fix typo

---
 lib/kokkos/Makefile.kokkos | 2 +-
 1 file changed, 1 insertion(+), 1 deletion(-)

diff --git a/lib/kokkos/Makefile.kokkos b/lib/kokkos/Makefile.kokkos
index 2b5507a421..6fdddd9a53 100644
--- a/lib/kokkos/Makefile.kokkos
+++ b/lib/kokkos/Makefile.kokkos
@@ -433,7 +433,7 @@ KOKKOS_INTERNAL_USE_ARCH_AMD_GFX1100 := $(call kokkos_has_string,$(KOKKOS_ARCH),
 ifeq ($(KOKKOS_INTERNAL_USE_ARCH_AMD_GFX1100), 0)
   KOKKOS_INTERNAL_USE_ARCH_AMD_GFX1100 := $(call kokkos_has_string,$(KOKKOS_ARCH),NAVI1100)
 endif
-KOKKOS_INTERNAL_USE_ARCH_AMD_GFX1100 := $(call kokkos_has_string,$(KOKKOS_ARCH),AMD_GFX1103)
+KOKKOS_INTERNAL_USE_ARCH_AMD_GFX1103 := $(call kokkos_has_string,$(KOKKOS_ARCH),AMD_GFX1103)
 
 # Any AVX?
 KOKKOS_INTERNAL_USE_ARCH_AVX        := $(shell expr $(KOKKOS_INTERNAL_USE_ARCH_SNB) + $(KOKKOS_INTERNAL_USE_ARCH_AMDAVX))

From bd2e071ef0482d0ceaff0dd29fcfa731461acf37 Mon Sep 17 00:00:00 2001
From: Axel Kohlmeyer <akohlmey@gmail.com>
Date: Tue, 30 Jul 2024 08:59:51 -0400
Subject: [PATCH 161/169] clarify that hybrid styles also do not write coeff
 data to data files

---
 doc/src/angle_hybrid.rst    |  5 +++--
 doc/src/bond_hybrid.rst     |  5 +++--
 doc/src/dihedral_hybrid.rst |  6 ++++--
 doc/src/improper_hybrid.rst |  7 ++++---
 doc/src/pair_hybrid.rst     | 11 ++++++-----
 5 files changed, 20 insertions(+), 14 deletions(-)

diff --git a/doc/src/angle_hybrid.rst b/doc/src/angle_hybrid.rst
index c6371a9746..fc213c13e9 100644
--- a/doc/src/angle_hybrid.rst
+++ b/doc/src/angle_hybrid.rst
@@ -94,8 +94,9 @@ MOLECULE package.  See the :doc:`Build package <Build_package>` doc page
 for more info.
 
 Unlike other angle styles, the hybrid angle style does not store angle
-coefficient info for individual sub-styles in a :doc:`binary restart files <restart>`.  Thus when restarting a simulation from a restart
-file, you need to re-specify :doc:`angle_coeff <angle_coeff>` commands.
+coefficient info for individual sub-styles in :doc:`binary restart files
+<restart>` or :doc:`data files <write_data>`.  Thus when restarting a
+simulation, you need to re-specify the angle_coeff commands.
 
 Related commands
 """"""""""""""""
diff --git a/doc/src/bond_hybrid.rst b/doc/src/bond_hybrid.rst
index ea90ed2b57..fce393008e 100644
--- a/doc/src/bond_hybrid.rst
+++ b/doc/src/bond_hybrid.rst
@@ -75,8 +75,9 @@ package.  See the :doc:`Build package <Build_package>` page for more
 info.
 
 Unlike other bond styles, the hybrid bond style does not store bond
-coefficient info for individual sub-styles in a :doc:`binary restart files <restart>`.  Thus when restarting a simulation from a restart
-file, you need to re-specify bond_coeff commands.
+coefficient info for individual sub-styles in :doc:`binary restart files
+<restart>` or :doc:`data files <write_data>`.  Thus when restarting a
+simulation, you need to re-specify the bond_coeff commands.
 
 Related commands
 """"""""""""""""
diff --git a/doc/src/dihedral_hybrid.rst b/doc/src/dihedral_hybrid.rst
index 15d05487a5..460c329de9 100644
--- a/doc/src/dihedral_hybrid.rst
+++ b/doc/src/dihedral_hybrid.rst
@@ -95,8 +95,10 @@ MOLECULE package.  See the :doc:`Build package <Build_package>` doc page
 for more info.
 
 Unlike other dihedral styles, the hybrid dihedral style does not store
-dihedral coefficient info for individual sub-styles in a :doc:`binary restart files <restart>`.  Thus when restarting a simulation from a
-restart file, you need to re-specify dihedral_coeff commands.
+dihedral coefficient info for individual sub-styles in :doc:`binary
+restart files <restart>` or :doc:`data files <write_data>`.  Thus when
+restarting a simulation, you need to re-specify the dihedral_coeff
+commands.
 
 Related commands
 """"""""""""""""
diff --git a/doc/src/improper_hybrid.rst b/doc/src/improper_hybrid.rst
index eacc73017b..d7b9a425f3 100644
--- a/doc/src/improper_hybrid.rst
+++ b/doc/src/improper_hybrid.rst
@@ -94,9 +94,10 @@ MOLECULE package.  See the :doc:`Build package <Build_package>` doc page
 for more info.
 
 Unlike other improper styles, the hybrid improper style does not store
-improper coefficient info for individual sub-styles in a :doc:`binary restart files <restart>`.
-Thus when restarting a simulation from a
-restart file, you need to re-specify improper_coeff commands.
+improper coefficient info for individual sub-styles in :doc:`binary
+restart files <restart>` or :doc:`data files <write_data>`.  Thus when
+restarting a simulation, you need to re-specify the improper_coeff
+commands.
 
 Related commands
 """"""""""""""""
diff --git a/doc/src/pair_hybrid.rst b/doc/src/pair_hybrid.rst
index 634717f8a8..617b0c4372 100644
--- a/doc/src/pair_hybrid.rst
+++ b/doc/src/pair_hybrid.rst
@@ -479,11 +479,12 @@ For the hybrid pair styles, the list of sub-styles and their respective
 settings are written to :doc:`binary restart files <restart>`, so a
 :doc:`pair_style <pair_style>` command does not need to specified in an
 input script that reads a restart file.  However, the coefficient
-information is not stored in the restart file.  Thus, pair_coeff
-commands need to be re-specified in the restart input script.  For pair
-style *hybrid/scaled* also the names of any variables used as scale
-factors are restored, but not the variables themselves, so those may
-need to be redefined when continuing from a restart.
+information is not stored in the restart file.  The same is true for
+:doc:`data files <write_data>`.  Thus, pair_coeff commands need to be
+re-specified in the restart input script.  For pair style
+*hybrid/scaled* also the names of any variables used as scale factors
+are restored, but not the variables themselves, so those may need to be
+redefined when continuing from a restart.
 
 These pair styles support the use of the *inner*, *middle*, and
 *outer* keywords of the :doc:`run_style respa <run_style>` command, if

From a5a0620dca12c9693ef6290e425af4019510164f Mon Sep 17 00:00:00 2001
From: Axel Kohlmeyer <akohlmey@gmail.com>
Date: Tue, 30 Jul 2024 10:35:15 -0400
Subject: [PATCH 162/169] When KOKKOS has been compiled with GPU support the
 GPU *must* be used

---
 unittest/c-library/CMakeLists.txt             |  3 +-
 unittest/c-library/test_library_open.cpp      | 37 +++++++++++-
 .../c-library/test_library_properties.cpp     | 56 ++++++++++++++++---
 unittest/cplusplus/CMakeLists.txt             |  2 +-
 unittest/cplusplus/test_lammps_class.cpp      |  9 +++
 5 files changed, 93 insertions(+), 14 deletions(-)

diff --git a/unittest/c-library/CMakeLists.txt b/unittest/c-library/CMakeLists.txt
index f5793a804e..62ec750a3f 100644
--- a/unittest/c-library/CMakeLists.txt
+++ b/unittest/c-library/CMakeLists.txt
@@ -3,6 +3,7 @@
 add_executable(test_library_open test_library_open.cpp test_main.cpp)
 target_link_libraries(test_library_open PRIVATE lammps GTest::GMock)
 add_test(NAME LibraryOpen COMMAND test_library_open)
+set_tests_properties(LibraryOpen PROPERTIES ENVIRONMENT "OMP_NUM_THREADS=4;OMP_PROC_BIND=false")
 
 add_executable(test_library_commands test_library_commands.cpp test_main.cpp)
 target_link_libraries(test_library_commands PRIVATE lammps GTest::GMock)
@@ -16,7 +17,7 @@ add_executable(test_library_properties test_library_properties.cpp test_main.cpp
 target_link_libraries(test_library_properties PRIVATE lammps GTest::GMock)
 target_compile_definitions(test_library_properties PRIVATE -DTEST_INPUT_FOLDER=${CMAKE_CURRENT_SOURCE_DIR})
 add_test(NAME LibraryProperties COMMAND test_library_properties)
-set_tests_properties(LibraryProperties PROPERTIES ENVIRONMENT "LAMMPS_POTENTIALS=${LAMMPS_POTENTIALS_DIR}")
+set_tests_properties(LibraryProperties PROPERTIES ENVIRONMENT "LAMMPS_POTENTIALS=${LAMMPS_POTENTIALS_DIR};OMP_NUM_THREADS=4;OMP_PROC_BIND=false")
 
 add_executable(test_library_objects test_library_objects.cpp test_main.cpp)
 target_link_libraries(test_library_objects PRIVATE lammps GTest::GMock)
diff --git a/unittest/c-library/test_library_open.cpp b/unittest/c-library/test_library_open.cpp
index 426b2adaa7..6f2ea9ac33 100644
--- a/unittest/c-library/test_library_open.cpp
+++ b/unittest/c-library/test_library_open.cpp
@@ -2,10 +2,12 @@
 
 #include "lammps.h"
 #define LAMMPS_LIB_MPI 1
+#include "info.h"
 #include "library.h"
 #include <cstdio> // for stdin, stdout
 #include <mpi.h>
 #include <string>
+#include <vector>
 
 #include "gmock/gmock.h"
 #include "gtest/gtest.h"
@@ -78,9 +80,38 @@ TEST(lammps_open, with_args)
 TEST(lammps_open, with_kokkos)
 {
     if (!LAMMPS_NS::LAMMPS::is_installed_pkg("KOKKOS")) GTEST_SKIP();
-    const char *args[] = {"liblammps", "-k", "on", "t", "2", "-sf", "kk", "-log", "none", nullptr};
-    char **argv        = (char **)args;
-    int argc           = (sizeof(args) / sizeof(char *)) - 1;
+    std::vector<char *> args = {(char *)"lammps", (char *)"-log", (char *)"none", (char *)"-echo",
+                                (char *)"screen", (char *)"-sf",  (char *)"kk"};
+
+    char *one  = (char *)"1";
+    char *four = (char *)"4";
+    char *tee  = (char *)"t";
+    char *gee  = (char *)"g";
+    char *kay  = (char *)"-k";
+    char *yes  = (char *)"on";
+
+    args.push_back(kay);
+    args.push_back(yes);
+
+    // when GPU support is enabled in KOKKOS, it *must* be used
+    if (lammps_config_accelerator("KOKKOS", "api", "hip") ||
+        lammps_config_accelerator("KOKKOS", "api", "cuda") ||
+        lammps_config_accelerator("KOKKOS", "api", "sycl")) {
+        args.push_back(gee);
+        args.push_back(one);
+    }
+
+    // use threads or serial
+    args.push_back(tee);
+    if (lammps_config_accelerator("KOKKOS", "api", "openmp")) {
+        args.push_back(four);
+    } else if (lammps_config_accelerator("KOKKOS", "api", "pthreads")) {
+        args.push_back(four);
+    } else {
+        args.push_back(one);
+    }
+    int argc    = args.size();
+    char **argv = args.data();
 
     ::testing::internal::CaptureStdout();
     void *alt_ptr;
diff --git a/unittest/c-library/test_library_properties.cpp b/unittest/c-library/test_library_properties.cpp
index 3900265f8c..a2df55d120 100644
--- a/unittest/c-library/test_library_properties.cpp
+++ b/unittest/c-library/test_library_properties.cpp
@@ -7,6 +7,7 @@
 #include "lmptype.h"
 #include "platform.h"
 #include <string>
+#include <vector>
 
 #include "gmock/gmock.h"
 #include "gtest/gtest.h"
@@ -742,14 +743,45 @@ TEST_F(AtomProperties, position)
 TEST(SystemSettings, kokkos)
 {
     if (!lammps_config_has_package("KOKKOS")) GTEST_SKIP();
-    if (!lammps_config_accelerator("KOKKOS", "api", "openmp")) GTEST_SKIP();
+    std::vector<char *> args = {(char *)"lammps", (char *)"-log",   (char *)"none",
+                                (char *)"-echo",  (char *)"screen", (char *)"-nocite",
+                                (char *)"-sf",    (char *)"kk"};
 
-    // clang-format off
-    const char *args[] = {"SystemSettings", "-log", "none", "-echo", "screen", "-nocite",
-                          "-k", "on", "t", "4", "-sf", "kk", nullptr};
-    // clang-format on
-    char **argv = (char **)args;
-    int argc    = (sizeof(args) / sizeof(char *)) - 1;
+    char *one  = (char *)"1";
+    char *four = (char *)"4";
+    char *tee  = (char *)"t";
+    char *gee  = (char *)"g";
+    char *kay  = (char *)"-k";
+    char *yes  = (char *)"on";
+
+    args.push_back(kay);
+    args.push_back(yes);
+
+    bool has_gpu     = false;
+    bool has_threads = false;
+
+    // when GPU support is enabled in KOKKOS, it *must* be used
+    if (lammps_config_accelerator("KOKKOS", "api", "hip") ||
+        lammps_config_accelerator("KOKKOS", "api", "cuda") ||
+        lammps_config_accelerator("KOKKOS", "api", "sycl")) {
+        has_gpu = true;
+        args.push_back(gee);
+        args.push_back(one);
+    }
+
+    // use threads or serial
+    args.push_back(tee);
+    if (lammps_config_accelerator("KOKKOS", "api", "openmp")) {
+        has_threads = true;
+        args.push_back(four);
+    } else if (lammps_config_accelerator("KOKKOS", "api", "pthreads")) {
+        has_threads = true;
+        args.push_back(four);
+    } else {
+        args.push_back(one);
+    }
+    int argc    = args.size();
+    char **argv = args.data();
 
     ::testing::internal::CaptureStdout();
     void *lmp          = lammps_open_no_mpi(argc, argv, nullptr);
@@ -758,7 +790,13 @@ TEST(SystemSettings, kokkos)
     EXPECT_THAT(output, StartsWith("LAMMPS ("));
 
     EXPECT_EQ(lammps_extract_setting(lmp, "kokkos_active"), 1);
-    EXPECT_EQ(lammps_extract_setting(lmp, "kokkos_nthreads"), 4);
-    EXPECT_EQ(lammps_extract_setting(lmp, "kokkos_ngpus"), 0);
+    if (has_threads)
+        EXPECT_EQ(lammps_extract_setting(lmp, "kokkos_nthreads"), 4);
+    else
+        EXPECT_EQ(lammps_extract_setting(lmp, "kokkos_nthreads"), 1);
+    if (has_gpu)
+        EXPECT_EQ(lammps_extract_setting(lmp, "kokkos_ngpus"), 1);
+    else
+        EXPECT_EQ(lammps_extract_setting(lmp, "kokkos_ngpus"), 0);
     lammps_close(lmp);
 }
diff --git a/unittest/cplusplus/CMakeLists.txt b/unittest/cplusplus/CMakeLists.txt
index 445e0fffeb..dac4cf3e10 100644
--- a/unittest/cplusplus/CMakeLists.txt
+++ b/unittest/cplusplus/CMakeLists.txt
@@ -3,7 +3,7 @@
 add_executable(test_lammps_class test_lammps_class.cpp)
 target_link_libraries(test_lammps_class PRIVATE lammps GTest::GMockMain)
 add_test(NAME LammpsClass COMMAND test_lammps_class)
-set_tests_properties(LammpsClass PROPERTIES ENVIRONMENT "OMP_NUM_THREADS=1")
+set_tests_properties(LammpsClass PROPERTIES ENVIRONMENT "OMP_NUM_THREADS=2;OMP_PROC_BIND=false")
 
 add_executable(test_input_class test_input_class.cpp)
 target_link_libraries(test_input_class PRIVATE lammps GTest::GTestMain)
diff --git a/unittest/cplusplus/test_lammps_class.cpp b/unittest/cplusplus/test_lammps_class.cpp
index 23d83c4ecb..464ecca925 100644
--- a/unittest/cplusplus/test_lammps_class.cpp
+++ b/unittest/cplusplus/test_lammps_class.cpp
@@ -253,6 +253,15 @@ protected:
     {
         LAMMPS::argv args = {"LAMMPS_test", "-log", "none", "-echo", "none", "-screen", "none",
                              "-k",          "on",   "t",    "1",     "-sf",  "kk"};
+
+        // when GPU support is enabled in KOKKOS, it *must* be used
+        if (Info::has_accelerator_feature("KOKKOS", "api", "hip") ||
+            Info::has_accelerator_feature("KOKKOS", "api", "cuda") ||
+            Info::has_accelerator_feature("KOKKOS", "api", "sycl")) {
+            args = {"LAMMPS_test", "-log", "none", "-echo", "none", "-screen", "none", "-k",
+                    "on",          "t",    "1",    "g",     "1",    "-sf",     "kk"};
+        }
+
         if (Info::has_accelerator_feature("KOKKOS", "api", "openmp")) args[10] = "2";
 
         if (LAMMPS::is_installed_pkg("KOKKOS")) {

From 75b09ed143124db7bcc1ea0ca4ca2174d8005cd6 Mon Sep 17 00:00:00 2001
From: Axel Kohlmeyer <akohlmey@gmail.com>
Date: Tue, 30 Jul 2024 11:27:31 -0400
Subject: [PATCH 163/169] discuss in more detail MPI support in PyLammps. Some
 small improvements in MPI support

MPI related changes are:
 - Raise exception in PyLammps.eval() if called from MPI rank
 - Print (some) informational and warning messages only from MPI rank 0
---
 doc/src/Howto_pylammps.rst                  | 56 +++++++++++++--------
 doc/utils/sphinx-config/false_positives.txt |  1 +
 python/lammps/pylammps.py                   | 23 +++++++--
 3 files changed, 56 insertions(+), 24 deletions(-)

diff --git a/doc/src/Howto_pylammps.rst b/doc/src/Howto_pylammps.rst
index bce37d5ac7..5ef3248e1d 100644
--- a/doc/src/Howto_pylammps.rst
+++ b/doc/src/Howto_pylammps.rst
@@ -6,19 +6,22 @@ PyLammps Tutorial
 Overview
 --------
 
-``PyLammps`` is a Python wrapper class for LAMMPS which can be created
-on its own or use an existing lammps Python object.  It creates a simpler,
+:py:class:`PyLammps <lammps.PyLammps>` is a Python wrapper class for
+LAMMPS which can be created on its own or use an existing
+:py:class:`lammps Python <lammps.lammps>` object.  It creates a simpler,
 more "pythonic" interface to common LAMMPS functionality, in contrast to
-the ``lammps`` wrapper for the C-style LAMMPS library interface which
-is written using `Python ctypes <ctypes_>`_.  The ``lammps`` wrapper
-is discussed on the :doc:`Python_head` doc page.
+the :py:class:`lammps <lammps.lammps>` wrapper for the LAMMPS :ref:`C
+language library interface API <lammps_c_api>` which is written using
+`Python ctypes <ctypes_>`_.  The :py:class:`lammps <lammps.lammps>`
+wrapper is discussed on the :doc:`Python_head` doc page.
 
-Unlike the flat ``ctypes`` interface, PyLammps exposes a discoverable
-API.  It no longer requires knowledge of the underlying C++ code
-implementation.  Finally, the ``IPyLammps`` wrapper builds on top of
-``PyLammps`` and adds some additional features for
-`IPython integration <ipython_>`_ into `Jupyter notebooks <jupyter_>`_,
-e.g. for embedded visualization output from :doc:`dump style image <dump_image>`.
+Unlike the flat `ctypes <ctypes_>`_ interface, PyLammps exposes a
+discoverable API.  It no longer requires knowledge of the underlying C++
+code implementation.  Finally, the :py:class:`IPyLammps
+<lammps.IPyLammps>` wrapper builds on top of :py:class:`PyLammps
+<lammps.PyLammps>` and adds some additional features for `IPython
+integration <ipython_>`_ into `Jupyter notebooks <jupyter_>`_, e.g. for
+embedded visualization output from :doc:`dump style image <dump_image>`.
 
 .. _ctypes: https://docs.python.org/3/library/ctypes.html
 .. _ipython: https://ipython.org/
@@ -30,19 +33,22 @@ Comparison of lammps and PyLammps interfaces
 lammps.lammps
 """""""""""""
 
-* uses ``ctypes``
-* direct memory access to native C++ data
+* uses `ctypes <ctypes_>`_
+* direct memory access to native C++ data with optional support for NumPy arrays
 * provides functions to send and receive data to LAMMPS
+* interface modeled after the LAMMPS :ref:`C language library interface API <lammps_c_api>`
 * requires knowledge of how LAMMPS internally works (C pointers, etc)
+* full support for running Python with MPI using `mpi4py <https://mpi4py.readthedocs.io>`_
 
 lammps.PyLammps
 """""""""""""""
 
-* higher-level abstraction built on top of original ctypes interface
+* higher-level abstraction built on *top* of original :py:class:`ctypes based interface <lammps.lammps>`
 * manipulation of Python objects
 * communication with LAMMPS is hidden from API user
 * shorter, more concise Python
 * better IPython integration, designed for quick prototyping
+* designed for serial execution
 
 Quick Start
 -----------
@@ -506,14 +512,26 @@ inside of the IPython notebook.
 Using PyLammps and mpi4py (Experimental)
 ----------------------------------------
 
-PyLammps can be run in parallel using mpi4py. This python package can be installed using
+PyLammps can be run in parallel using `mpi4py
+<https://mpi4py.readthedocs.io>`_. This python package can be installed
+using
 
 .. code-block:: bash
 
    pip install mpi4py
 
-The following is a short example which reads in an existing LAMMPS input file and
-executes it in parallel.  You can find in.melt in the examples/melt folder.
+.. warning::
+
+   Usually, any :py:class:`PyLammps <lammps.PyLammps>` command must be
+   executed by *all* MPI processes. However, evaluations and querying
+   the system state is only available on MPI rank 0.  Using these
+   functions from other MPI ranks will raise an exception.
+
+The following is a short example which reads in an existing LAMMPS input
+file and executes it in parallel.  You can find in.melt in the
+examples/melt folder.  Please take note that the
+:py:meth:`PyLammps.eval() <lammps.PyLammps.eval>` is called only from
+MPI rank 0.
 
 .. code-block:: python
 
@@ -535,10 +553,6 @@ following mpirun command:
 
    mpirun -np 4 python melt.py
 
-.. warning::
-
-   Any command must be executed by all MPI processes. However, evaluations and querying the system state is only available on rank 0.
-
 Feedback and Contributing
 -------------------------
 
diff --git a/doc/utils/sphinx-config/false_positives.txt b/doc/utils/sphinx-config/false_positives.txt
index 649834ed7f..002e861dc7 100644
--- a/doc/utils/sphinx-config/false_positives.txt
+++ b/doc/utils/sphinx-config/false_positives.txt
@@ -3081,6 +3081,7 @@ qx
 qy
 qz
 Rackers
+Radeon
 radi
 radialscreened
 radialscreenedspin
diff --git a/python/lammps/pylammps.py b/python/lammps/pylammps.py
index 96384255c2..49a2c6cb09 100644
--- a/python/lammps/pylammps.py
+++ b/python/lammps/pylammps.py
@@ -463,13 +463,19 @@ class PyLammps(object):
         self.lmp = lammps(name=name,cmdargs=cmdargs,ptr=ptr,comm=comm)
     else:
       self.lmp = lammps(name=name,cmdargs=cmdargs,ptr=None,comm=comm)
-    print("LAMMPS output is captured by PyLammps wrapper")
+    self.comm_nprocs = self.lmp.extract_setting("world_size")
+    self.comm_me = self.lmp.extract_setting("world_rank")
+    if self.comm_me == 0:
+      print("LAMMPS output is captured by PyLammps wrapper")
+      if self.comm_nprocs > 1:
+        print("WARNING: Using PyLammps with multiple MPI ranks is experimental. Not all functionality is supported.")
     self._cmd_history = []
     self._enable_cmd_history = False
     self.runs = []
 
     if not self.lmp.has_package("PYTHON"):
-      print("WARNING: run thermo data not captured since PYTHON LAMMPS package is not enabled")
+      if self.comm_me == 0:
+        print("WARNING: run thermo data not captured since PYTHON LAMMPS package is not enabled")
 
   def __enter__(self):
     return self
@@ -727,7 +733,15 @@ class PyLammps(object):
 
   def eval(self, expr):
     """
-    Evaluate expression
+    Evaluate LAMMPS input file expression.
+
+    This is equivalent to using immediate variable expressions in the format "$(...)"
+    in the LAMMPS input and will return the result of that expression.
+
+    .. warning::
+
+       This function is only supported on MPI rank 0.  Calling it from a different
+       MPI rank will raise an exception.
 
     :param expr: the expression string that should be evaluated inside of LAMMPS
     :type expr: string
@@ -735,6 +749,9 @@ class PyLammps(object):
     :return: the value of the evaluated expression
     :rtype: float if numeric, string otherwise
     """
+    if self.comm_me > 0:
+      raise Exception("PyLammps.eval() may only be used on MPI rank 0")
+
     value = self.lmp_print('"$(%s)"' % expr).strip()
     try:
       return float(value)

From b6834f33c01ed5324860bf702f46d55d5fe034e3 Mon Sep 17 00:00:00 2001
From: Axel Kohlmeyer <akohlmey@gmail.com>
Date: Tue, 30 Jul 2024 14:21:56 -0400
Subject: [PATCH 164/169] modernize, more selective argument checking, better
 error messages

---
 src/compute_bond_local.cpp | 14 +++++++-------
 src/compute_pair_local.cpp | 12 +++++-------
 2 files changed, 12 insertions(+), 14 deletions(-)

diff --git a/src/compute_bond_local.cpp b/src/compute_bond_local.cpp
index 38cc372e22..e3c3e26a85 100644
--- a/src/compute_bond_local.cpp
+++ b/src/compute_bond_local.cpp
@@ -82,7 +82,7 @@ ComputeBondLocal::ComputeBondLocal(LAMMPS *lmp, int narg, char **arg) :
       bstyle[nvalues++] = VARIABLE;
       vstr[nvar] = utils::strdup(&arg[iarg][2]);
       nvar++;
-    } else if (arg[iarg][0] == 'b') {
+    } else if (utils::strmatch(arg[iarg], "^b\\d+$")) {  // b1, b2, b3, ... bN
       int n = std::stoi(&arg[iarg][1]);
       if (n <= 0) error->all(FLERR, "Invalid keyword {} in compute bond/local command", arg[iarg]);
       bstyle[nvalues] = BN;
@@ -98,13 +98,13 @@ ComputeBondLocal::ComputeBondLocal(LAMMPS *lmp, int narg, char **arg) :
   while (iarg < narg) {
     if (strcmp(arg[iarg],"set") == 0) {
       setflag = 1;
-      if (iarg+3 > narg) error->all(FLERR,"Illegal compute bond/local command");
+      if (iarg+3 > narg) utils::missing_cmd_args(FLERR,"compute bond/local set", error);
       if (strcmp(arg[iarg+1],"dist") == 0) {
         delete [] dstr;
         dstr = utils::strdup(arg[iarg+2]);
-      } else error->all(FLERR,"Illegal compute bond/local command");
+      } else error->all(FLERR,"Unknown compute bond/local set keyword: {}", arg[iarg+2]);
       iarg += 3;
-    } else error->all(FLERR,"Illegal compute bond/local command");
+    } else error->all(FLERR,"Unknown compute bond/local keyword: {}", arg[iarg]);
   }
 
   // error check
@@ -115,9 +115,9 @@ ComputeBondLocal::ComputeBondLocal(LAMMPS *lmp, int narg, char **arg) :
     for (int i = 0; i < nvar; i++) {
       vvar[i] = input->variable->find(vstr[i]);
       if (vvar[i] < 0)
-        error->all(FLERR,"Variable name for copute bond/local does not exist");
+        error->all(FLERR,"Variable name {} for copute bond/local does not exist", vstr[i]);
       if (!input->variable->equalstyle(vvar[i]))
-        error->all(FLERR,"Variable for compute bond/local is invalid style");
+        error->all(FLERR,"Variable {} for compute bond/local is invalid style", vstr[i]);
     }
 
     if (dstr) {
@@ -128,7 +128,7 @@ ComputeBondLocal::ComputeBondLocal(LAMMPS *lmp, int narg, char **arg) :
         error->all(FLERR,"Variable for compute bond/local is invalid style");
     }
   } else if (setflag)
-    error->all(FLERR,"Compute bond/local set with no variable");
+    error->all(FLERR,"Compute bond/local set used with without a variable");
 
 
   // set singleflag if need to call bond->single()
diff --git a/src/compute_pair_local.cpp b/src/compute_pair_local.cpp
index ac6a3bfb99..351b499468 100644
--- a/src/compute_pair_local.cpp
+++ b/src/compute_pair_local.cpp
@@ -66,15 +66,13 @@ ComputePairLocal::ComputePairLocal(LAMMPS *lmp, int narg, char **arg) :
       pstyle[nvalues++] = DY;
     else if (strcmp(arg[iarg], "dz") == 0)
       pstyle[nvalues++] = DZ;
-    else if (arg[iarg][0] == 'p') {
+    else if (utils::strmatch(arg[iarg], "^p\\d+$")) {    // p1, p2, p3, ... pN
       int n = std::stoi(&arg[iarg][1]);
       if (n <= 0) error->all(FLERR, "Invalid keyword {} in compute pair/local command", arg[iarg]);
       pstyle[nvalues] = PN;
       pindex[nvalues++] = n - 1;
-
     } else
       break;
-
     iarg++;
   }
 
@@ -84,22 +82,22 @@ ComputePairLocal::ComputePairLocal(LAMMPS *lmp, int narg, char **arg) :
 
   while (iarg < narg) {
     if (strcmp(arg[iarg], "cutoff") == 0) {
-      if (iarg + 2 > narg) error->all(FLERR, "Illegal compute pair/local command");
+      if (iarg + 2 > narg) utils::missing_cmd_args(FLERR, "compute pair/local cutoff", error);
       if (strcmp(arg[iarg + 1], "type") == 0)
         cutstyle = TYPE;
       else if (strcmp(arg[iarg + 1], "radius") == 0)
         cutstyle = RADIUS;
       else
-        error->all(FLERR, "Illegal compute pair/local command");
+        error->all(FLERR, "Unknown compute pair/local cutoff keyword: {}", arg[iarg + 1]);
       iarg += 2;
     } else
-      error->all(FLERR, "Illegal compute pair/local command");
+      error->all(FLERR, "Unknown compute pair/local keyword: {}", arg[iarg]);
   }
 
   // error check
 
   if (cutstyle == RADIUS && !atom->radius_flag)
-    error->all(FLERR, "Compute pair/local requires atom attribute radius");
+    error->all(FLERR, "This compute pair/local requires atom attribute radius");
 
   // set singleflag if need to call pair->single()
 

From 701280a64807f69e34f6694bcc084cc091ae735d Mon Sep 17 00:00:00 2001
From: Axel Kohlmeyer <akohlmey@gmail.com>
Date: Tue, 30 Jul 2024 15:20:48 -0400
Subject: [PATCH 165/169] lower GSL version requirement for compatibility with
 more (Linux) systems

---
 cmake/Modules/Packages/RHEO.cmake | 2 +-
 1 file changed, 1 insertion(+), 1 deletion(-)

diff --git a/cmake/Modules/Packages/RHEO.cmake b/cmake/Modules/Packages/RHEO.cmake
index be8c22877b..7639acd8bc 100644
--- a/cmake/Modules/Packages/RHEO.cmake
+++ b/cmake/Modules/Packages/RHEO.cmake
@@ -1,2 +1,2 @@
-find_package(GSL 2.7 REQUIRED)
+find_package(GSL 2.6 REQUIRED)
 target_link_libraries(lammps PRIVATE GSL::gsl)

From 1254d579f76074ac54efb9cd0ddb4372fc3f8be3 Mon Sep 17 00:00:00 2001
From: Axel Kohlmeyer <akohlmey@gmail.com>
Date: Tue, 30 Jul 2024 16:13:06 -0400
Subject: [PATCH 166/169] reduce compiler warnings, remove dead code, follow
 LAMMPS conventions more closely

---
 src/RHEO/bond_rheo_shell.cpp            |  3 +-
 src/RHEO/compute_rheo_grad.cpp          | 12 +++---
 src/RHEO/compute_rheo_interface.cpp     | 35 +++++++--------
 src/RHEO/compute_rheo_kernel.cpp        | 52 ++++++++++------------
 src/RHEO/compute_rheo_property_atom.cpp | 12 +++---
 src/RHEO/compute_rheo_rho_sum.cpp       | 45 +++++++++++--------
 src/RHEO/compute_rheo_surface.cpp       | 57 +++++++++++--------------
 src/RHEO/compute_rheo_vshift.cpp        | 14 +++---
 src/RHEO/fix_rheo.cpp                   |  6 +--
 src/RHEO/fix_rheo_oxidation.cpp         |  5 +--
 src/RHEO/fix_rheo_pressure.cpp          | 30 ++++++-------
 src/RHEO/fix_rheo_thermal.cpp           | 40 +++++++----------
 src/RHEO/fix_rheo_viscosity.cpp         | 20 ++++-----
 src/RHEO/pair_rheo.cpp                  | 29 ++++++-------
 14 files changed, 165 insertions(+), 195 deletions(-)

diff --git a/src/RHEO/bond_rheo_shell.cpp b/src/RHEO/bond_rheo_shell.cpp
index 258d047086..dbe65e2b2f 100644
--- a/src/RHEO/bond_rheo_shell.cpp
+++ b/src/RHEO/bond_rheo_shell.cpp
@@ -45,7 +45,8 @@ using namespace RHEO_NS;
 /* ---------------------------------------------------------------------- */
 
 BondRHEOShell::BondRHEOShell(LAMMPS *_lmp) :
-    BondBPM(_lmp), compute_surface(nullptr), k(nullptr), ecrit(nullptr), gamma(nullptr)
+  BondBPM(_lmp), k(nullptr), ecrit(nullptr), gamma(nullptr), dbond(nullptr), nbond(nullptr),
+  id_fix(nullptr), compute_surface(nullptr)
 {
   partial_flag = 1;
   comm_reverse = 1;
diff --git a/src/RHEO/compute_rheo_grad.cpp b/src/RHEO/compute_rheo_grad.cpp
index cdf90e1dc5..fb48d90d56 100644
--- a/src/RHEO/compute_rheo_grad.cpp
+++ b/src/RHEO/compute_rheo_grad.cpp
@@ -42,8 +42,9 @@ enum{COMMGRAD, COMMFIELD};
 /* ---------------------------------------------------------------------- */
 
 ComputeRHEOGrad::ComputeRHEOGrad(LAMMPS *lmp, int narg, char **arg) :
-  Compute(lmp, narg, arg), fix_rheo(nullptr), list(nullptr), rho0(nullptr), compute_interface(nullptr), compute_kernel(nullptr),
-  gradv(nullptr), gradr(nullptr), grade(nullptr), gradn(nullptr)
+  Compute(lmp, narg, arg), gradv(nullptr), gradr(nullptr), grade(nullptr), gradn(nullptr),
+  fix_rheo(nullptr), rho0(nullptr), compute_kernel(nullptr), compute_interface(nullptr),
+  list(nullptr)
 {
   if (narg < 4) error->all(FLERR,"Illegal compute rheo/grad command");
 
@@ -130,10 +131,9 @@ void ComputeRHEOGrad::compute_peratom()
 {
   int i, j, k, ii, jj, jnum, itype, jtype, a, b, fluidi, fluidj;
   double xtmp, ytmp, ztmp, delx, dely, delz;
-  double rsq, imass, jmass;
-  double rhoi, rhoj, Voli, Volj, drho, de, deta;
+  double rsq, rhoi, rhoj, Voli, Volj, drho, de, deta;
   double vi[3], vj[3], vij[3];
-  double wp, *dWij, *dWji;
+  double *dWij, *dWji;
 
   int inum, *ilist, *numneigh, **firstneigh;
   int *jlist;
@@ -236,7 +236,7 @@ void ComputeRHEOGrad::compute_peratom()
         if (energy_flag) de = energy[i] - energy[j];
         if (eta_flag) deta = viscosity[i] - viscosity[j];
 
-        wp = compute_kernel->calc_dw(i, j, delx, dely, delz, sqrt(rsq));
+        compute_kernel->calc_dw(i, j, delx, dely, delz, sqrt(rsq));
         dWij = compute_kernel->dWij;
         dWji = compute_kernel->dWji;
 
diff --git a/src/RHEO/compute_rheo_interface.cpp b/src/RHEO/compute_rheo_interface.cpp
index 8ccd4e6a3b..05821ebe22 100644
--- a/src/RHEO/compute_rheo_interface.cpp
+++ b/src/RHEO/compute_rheo_interface.cpp
@@ -45,8 +45,10 @@ static constexpr double EPSILON = 1e-1;
 /* ---------------------------------------------------------------------- */
 
 ComputeRHEOInterface::ComputeRHEOInterface(LAMMPS *lmp, int narg, char **arg) :
-  Compute(lmp, narg, arg), fix_rheo(nullptr), compute_kernel(nullptr), fp_store(nullptr),
-  rho0(nullptr), norm(nullptr), normwf(nullptr), chi(nullptr), id_fix_pa(nullptr)
+  Compute(lmp, narg, arg), chi(nullptr), fp_store(nullptr), fix_rheo(nullptr),
+  rho0(nullptr), norm(nullptr), normwf(nullptr), id_fix_pa(nullptr), list(nullptr),
+  compute_kernel(nullptr), fix_pressure(nullptr)
+
 {
   if (narg != 3) error->all(FLERR,"Illegal compute rheo/interface command");
 
@@ -228,12 +230,11 @@ void ComputeRHEOInterface::compute_peratom()
 
 int ComputeRHEOInterface::pack_forward_comm(int n, int *list, double *buf, int /*pbc_flag*/, int * /*pbc*/)
 {
-  int i, j, k, m;
-  m = 0;
+  int m = 0;
   double *rho = atom->rho;
 
-  for (i = 0; i < n; i++) {
-    j = list[i];
+  for (int i = 0; i < n; i++) {
+    int j = list[i];
     if (comm_stage == 0) {
       buf[m++] = fp_store[j][0];
       buf[m++] = fp_store[j][1];
@@ -250,11 +251,10 @@ int ComputeRHEOInterface::pack_forward_comm(int n, int *list, double *buf, int /
 
 void ComputeRHEOInterface::unpack_forward_comm(int n, int first, double *buf)
 {
-  int i, k, m, last;
   double *rho = atom->rho;
-  m = 0;
-  last = first + n;
-  for (i = first; i < last; i++) {
+  int m = 0;
+  int last = first + n;
+  for (int i = first; i < last; i++) {
     if (comm_stage == 0) {
       fp_store[i][0] = buf[m++];
       fp_store[i][1] = buf[m++];
@@ -270,12 +270,10 @@ void ComputeRHEOInterface::unpack_forward_comm(int n, int first, double *buf)
 
 int ComputeRHEOInterface::pack_reverse_comm(int n, int first, double *buf)
 {
-  int i, k, m, last;
   double *rho = atom->rho;
-
-  m = 0;
-  last = first + n;
-  for (i = first; i < last; i++) {
+  int m = 0;
+  int last = first + n;
+  for (int i = first; i < last; i++) {
     buf[m++] = norm[i];
     buf[m++] = chi[i];
     buf[m++] = normwf[i];
@@ -288,12 +286,11 @@ int ComputeRHEOInterface::pack_reverse_comm(int n, int first, double *buf)
 
 void ComputeRHEOInterface::unpack_reverse_comm(int n, int *list, double *buf)
 {
-  int i, k, j, m;
   double *rho = atom->rho;
   int *status = atom->rheo_status;
-  m = 0;
-  for (i = 0; i < n; i++) {
-    j = list[i];
+  int m = 0;
+  for (int i = 0; i < n; i++) {
+    int j = list[i];
     norm[j] += buf[m++];
     chi[j] += buf[m++];
     if (status[j] & PHASECHECK){
diff --git a/src/RHEO/compute_rheo_kernel.cpp b/src/RHEO/compute_rheo_kernel.cpp
index 4558ddccc8..1913bb1e53 100644
--- a/src/RHEO/compute_rheo_kernel.cpp
+++ b/src/RHEO/compute_rheo_kernel.cpp
@@ -53,8 +53,8 @@ static constexpr int DELTA = 2000;
 /* ---------------------------------------------------------------------- */
 
 ComputeRHEOKernel::ComputeRHEOKernel(LAMMPS *lmp, int narg, char **arg) :
-  Compute(lmp, narg, arg),
-  list(nullptr), C(nullptr), C0(nullptr), coordination(nullptr), compute_interface(nullptr)
+  Compute(lmp, narg, arg), coordination(nullptr), fix_rheo(nullptr), C(nullptr), C0(nullptr),
+  list(nullptr), compute_interface(nullptr)
 {
   if (narg != 4) error->all(FLERR,"Illegal compute rheo/kernel command");
 
@@ -190,7 +190,7 @@ double ComputeRHEOKernel::calc_w_self(int i, int j)
 
 double ComputeRHEOKernel::calc_w(int i, int j, double delx, double dely, double delz, double r)
 {
-  double w;
+  double w = 0.0;
   int corrections_i, corrections_j, corrections;
 
   if (kernel_style == WENDLANDC4)
@@ -282,8 +282,6 @@ double ComputeRHEOKernel::calc_w_quintic(int i, int j, double delx, double dely,
 double ComputeRHEOKernel::calc_dw_quintic(int i, int j, double delx, double dely, double delz, double r, double *dW1, double *dW2)
 {
   double wp, tmp1, tmp2, tmp3, tmp1sq, tmp2sq, tmp3sq, s, wprinv;
-  double *mass = atom->mass;
-  int *type = atom->type;
 
   s = r * 3.0 * cutinv;
 
@@ -326,9 +324,9 @@ double ComputeRHEOKernel::calc_w_wendlandc4(int i, int j, double delx, double de
   double w, tmp6, s;
   s = r * cutinv;
 
-        if (s > 1.0) {
-          w = 0.0;
-        } else {
+  if (s > 1.0) {
+    w = 0.0;
+  } else {
     tmp6 = (1.0 - s) * (1.0 - s);
     tmp6 *= tmp6 * tmp6;
     w = tmp6 * (1.0 + 6.0 * s + 35.0 * THIRD * s * s);
@@ -347,14 +345,12 @@ double ComputeRHEOKernel::calc_w_wendlandc4(int i, int j, double delx, double de
 double ComputeRHEOKernel::calc_dw_wendlandc4(int i, int j, double delx, double dely, double delz, double r, double *dW1, double *dW2)
 {
   double wp, tmp1, tmp5, tmp6, s, wprinv;
-  double *mass = atom->mass;
-  int *type = atom->type;
 
   s = r * cutinv;
 
-        if (s > 1.0) {
-          wp = 0.0;
-        } else {
+  if (s > 1.0) {
+    wp = 0.0;
+  } else {
     tmp1 = 1.0 - s;
     tmp5 = tmp1 * tmp1;
     tmp5 = tmp5 * tmp5 * tmp1;
@@ -395,7 +391,7 @@ double ComputeRHEOKernel::calc_w_rk0(int i, int j, double delx, double dely, dou
 double ComputeRHEOKernel::calc_w_rk1(int i, int j, double delx, double dely, double delz, double r)
 {
   int b;
-  double w, wR, dx[3], H[Mdim];
+  double w, dx[3], H[Mdim];
 
   dx[0] = delx;
   dx[1] = dely;
@@ -437,7 +433,7 @@ double ComputeRHEOKernel::calc_w_rk1(int i, int j, double delx, double dely, dou
 double ComputeRHEOKernel::calc_w_rk2(int i, int j, double delx, double dely, double delz, double r)
 {
   int b;
-  double w, wR, dx[3], H[Mdim];
+  double w, dx[3], H[Mdim];
   dx[0] = delx;
   dx[1] = dely;
   dx[2] = delz;
@@ -574,7 +570,7 @@ void ComputeRHEOKernel::compute_peratom()
   if (kernel_style == QUINTIC) return;
   corrections_calculated = 1;
 
-  int i, j, ii, jj, inum, jnum, itype, g, a, b, gsl_error;
+  int i, j, ii, jj, inum, jnum, a, b, gsl_error;
   double xtmp, ytmp, ztmp, r, rsq, w, vj, rhoj;
   double dx[3];
   gsl_matrix_view gM;
@@ -854,19 +850,17 @@ void ComputeRHEOKernel::grow_arrays(int nmax)
 int ComputeRHEOKernel::pack_forward_comm(int n, int *list, double *buf,
                                         int /*pbc_flag*/, int * /*pbc*/)
 {
-  int i,j,k,m,a,b;
-  m = 0;
-
-  for (i = 0; i < n; i++) {
-    j = list[i];
+  int m = 0;
+  for (int i = 0; i < n; i++) {
+    int j = list[i];
     if (comm_stage == 0) {
       buf[m++] = coordination[j];
     } else {
       if (kernel_style == RK0) {
         buf[m++] = C0[j];
       } else {
-        for (a = 0; a < ncor; a++)
-          for (b = 0; b < Mdim; b++)
+        for (int a = 0; a < ncor; a++)
+          for (int b = 0; b < Mdim; b++)
             buf[m++] = C[j][a][b];
       }
     }
@@ -878,19 +872,17 @@ int ComputeRHEOKernel::pack_forward_comm(int n, int *list, double *buf,
 
 void ComputeRHEOKernel::unpack_forward_comm(int n, int first, double *buf)
 {
-  int i, k, m, last,a,b;
-  m = 0;
-  last = first + n;
-
-  for (i = first; i < last; i++) {
+  int m = 0;
+  int last = first + n;
+  for (int i = first; i < last; i++) {
     if (comm_stage == 0) {
       coordination[i] = buf[m++];
     } else {
       if (kernel_style == RK0) {
         C0[i] = buf[m++];
       } else {
-        for (a = 0; a < ncor; a++)
-          for (b = 0; b < Mdim; b++)
+        for (int a = 0; a < ncor; a++)
+          for (int b = 0; b < Mdim; b++)
             C[i][a][b] = buf[m++];
       }
     }
diff --git a/src/RHEO/compute_rheo_property_atom.cpp b/src/RHEO/compute_rheo_property_atom.cpp
index 7a450e7708..cd0ff6692d 100644
--- a/src/RHEO/compute_rheo_property_atom.cpp
+++ b/src/RHEO/compute_rheo_property_atom.cpp
@@ -46,9 +46,10 @@ using namespace RHEO_NS;
 /* ---------------------------------------------------------------------- */
 
 ComputeRHEOPropertyAtom::ComputeRHEOPropertyAtom(LAMMPS *lmp, int narg, char **arg) :
-  Compute(lmp, narg, arg), fix_rheo(nullptr), fix_pressure(nullptr), fix_thermal(nullptr),  compute_interface(nullptr),
-  compute_kernel(nullptr), compute_surface(nullptr), compute_vshift(nullptr), compute_grad(nullptr),
-  avec_index(nullptr), pack_choice(nullptr), col_index(nullptr)
+  Compute(lmp, narg, arg), avec_index(nullptr), col_index(nullptr), col_t_index(nullptr),
+  buf(nullptr), pack_choice(nullptr), fix_rheo(nullptr), fix_pressure(nullptr),
+  fix_thermal(nullptr),  compute_interface(nullptr), compute_kernel(nullptr),
+  compute_surface(nullptr), compute_vshift(nullptr), compute_grad(nullptr)
 {
   if (narg < 4)  utils::missing_cmd_args(FLERR, "compute property/atom", error);
 
@@ -88,7 +89,6 @@ ComputeRHEOPropertyAtom::ComputeRHEOPropertyAtom(LAMMPS *lmp, int narg, char **a
   col_t_index = new int[nvalues];
 
   int i = 0;
-  int index, a, b;
   for (int iarg = 3; iarg < narg; iarg++) {
     if (strcmp(arg[iarg], "phase") == 0) {
       pack_choice[i] = &ComputeRHEOPropertyAtom::pack_phase;
@@ -536,7 +536,7 @@ int ComputeRHEOPropertyAtom::add_tensor_component(char* option, int i, FnPtrPack
     }
     shift = dim * dim;
   } else {
-    int index;
+    int index = -1;
     int dim_error = 0;
 
     if (utils::strmatch(option, "xx$")) {
@@ -592,7 +592,7 @@ int ComputeRHEOPropertyAtom::add_vector_component(char* option, int i, FnPtrPack
     }
     shift = dim;
   } else {
-    int index;
+    int index = -1;
     if (utils::strmatch(option, "x$")) {
       index = 0;
     } else if (utils::strmatch(option, "y$")) {
diff --git a/src/RHEO/compute_rheo_rho_sum.cpp b/src/RHEO/compute_rheo_rho_sum.cpp
index 6e25b35374..8067bae21b 100644
--- a/src/RHEO/compute_rheo_rho_sum.cpp
+++ b/src/RHEO/compute_rheo_rho_sum.cpp
@@ -72,7 +72,7 @@ void ComputeRHEORhoSum::init_list(int /*id*/, NeighList *ptr)
 
 void ComputeRHEORhoSum::compute_peratom()
 {
-  int i, j, ii, jj, inum, jnum, itype, jtype;
+  int i, j, ii, jj, inum, jnum;
   double xtmp, ytmp, ztmp, delx, dely, delz;
   int *ilist, *jlist, *numneigh, **firstneigh;
   double rsq, w;
@@ -81,12 +81,11 @@ void ComputeRHEORhoSum::compute_peratom()
 
   double **x = atom->x;
   double *rho = atom->rho;
-  int *type = atom->type;
   double *mass = atom->mass;
+  double *rmass = atom->rmass;
+  int *type = atom->type;
   int newton = force->newton;
 
-  double jmass;
-
   inum = list->inum;
   ilist = list->ilist;
   numneigh = list->numneigh;
@@ -96,7 +95,8 @@ void ComputeRHEORhoSum::compute_peratom()
   // initialize arrays, local with quintic self-contribution, ghosts are zeroed
   for (i = 0; i < nlocal; i++) {
     w = compute_kernel->calc_w_self(i, i);
-    rho[i] = w * mass[type[i]];
+    if (rmass) rho[i] = w * rmass[i];
+    else rho[i] = w * mass[type[i]];
   }
 
   for (i = nlocal; i < nall; i++) rho[i] = 0.0;
@@ -106,7 +106,6 @@ void ComputeRHEORhoSum::compute_peratom()
     xtmp = x[i][0];
     ytmp = x[i][1];
     ztmp = x[i][2];
-    itype = type[i];
     jlist = firstneigh[i];
     jnum = numneigh[i];
 
@@ -121,14 +120,26 @@ void ComputeRHEORhoSum::compute_peratom()
       if (rsq < cutsq) {
         w = compute_kernel->calc_w(i, j, delx, dely, delz, sqrt(rsq));
 
-        if (self_mass_flag) {
-          rho[i] += w * mass[type[i]];
-          if (newton || j < nlocal)
-            rho[j] += w * mass[type[j]];
+        if (rmass) {
+          if (self_mass_flag) {
+            rho[i] += w * rmass[i];
+            if (newton || j < nlocal)
+              rho[j] += w * rmass[j];
+          } else {
+            rho[i] += w * rmass[j];
+            if (newton || j < nlocal)
+              rho[j] += w * rmass[i];
+          }
         } else {
-          rho[i] += w * mass[type[j]];
-          if (newton || j < nlocal)
-            rho[j] += w * mass[type[i]];
+          if (self_mass_flag) {
+            rho[i] += w * mass[type[i]];
+            if (newton || j < nlocal)
+              rho[j] += w * mass[type[j]];
+          } else {
+            rho[i] += w * mass[type[j]];
+            if (newton || j < nlocal)
+              rho[j] += w * mass[type[i]];
+          }
         }
       }
     }
@@ -143,7 +154,7 @@ void ComputeRHEORhoSum::compute_peratom()
 int ComputeRHEORhoSum::pack_forward_comm(int n, int *list, double *buf,
                                         int /*pbc_flag*/, int * /*pbc*/)
 {
-  int i, j, k, m;
+  int i, j, m;
   double *rho = atom->rho;
   m = 0;
 
@@ -157,7 +168,7 @@ int ComputeRHEORhoSum::pack_forward_comm(int n, int *list, double *buf,
 /* ---------------------------------------------------------------------- */
 void ComputeRHEORhoSum::unpack_forward_comm(int n, int first, double *buf)
 {
-  int i, k, m, last;
+  int i, m, last;
   double *rho = atom->rho;
 
   m = 0;
@@ -171,7 +182,7 @@ void ComputeRHEORhoSum::unpack_forward_comm(int n, int first, double *buf)
 
 int ComputeRHEORhoSum::pack_reverse_comm(int n, int first, double *buf)
 {
-  int i, k, m, last;
+  int i, m, last;
   double *rho = atom->rho;
 
   m = 0;
@@ -186,7 +197,7 @@ int ComputeRHEORhoSum::pack_reverse_comm(int n, int first, double *buf)
 
 void ComputeRHEORhoSum::unpack_reverse_comm(int n, int *list, double *buf)
 {
-  int i, k, j, m;
+  int i, j, m;
   double *rho = atom->rho;
 
   m = 0;
diff --git a/src/RHEO/compute_rheo_surface.cpp b/src/RHEO/compute_rheo_surface.cpp
index c3a3774cdc..83ef659e84 100644
--- a/src/RHEO/compute_rheo_surface.cpp
+++ b/src/RHEO/compute_rheo_surface.cpp
@@ -43,8 +43,9 @@ static constexpr double EPSILON = 1e-10;
 /* ---------------------------------------------------------------------- */
 
 ComputeRHEOSurface::ComputeRHEOSurface(LAMMPS *lmp, int narg, char **arg) :
-  Compute(lmp, narg, arg), fix_rheo(nullptr), list(nullptr), rho0(nullptr), compute_kernel(nullptr), compute_interface(nullptr),
-  B(nullptr), gradC(nullptr), nsurface(nullptr), divr(nullptr), rsurface(nullptr)
+  Compute(lmp, narg, arg), nsurface(nullptr), rsurface(nullptr), divr(nullptr), fix_rheo(nullptr),
+  rho0(nullptr), B(nullptr), gradC(nullptr), list(nullptr), compute_kernel(nullptr),
+  compute_interface(nullptr)
 {
   if (narg != 3) error->all(FLERR,"Illegal compute RHEO/SURFACE command");
 
@@ -98,8 +99,8 @@ void ComputeRHEOSurface::init_list(int /*id*/, NeighList *ptr)
 
 void ComputeRHEOSurface::compute_peratom()
 {
-  int i, j, ii, jj, inum, jnum, a, b, itype, jtype, fluidi, fluidj;
-  double xtmp, ytmp, ztmp, rsq, Voli, Volj, rhoi, rhoj, wp;
+  int i, j, ii, jj, inum, jnum, a, itype, jtype, fluidi, fluidj;
+  double xtmp, ytmp, ztmp, rsq, Voli, Volj, rhoi, rhoj;
   double dWij[3], dWji[3], dx[3];
   int *ilist, *jlist, *numneigh, **firstneigh;
 
@@ -175,7 +176,7 @@ void ComputeRHEOSurface::compute_peratom()
         Voli = mass[itype] / rhoi;
         Volj = mass[jtype] / rhoj;
 
-        wp = compute_kernel->calc_dw_quintic(i, j, dx[0], dx[1], dx[2], sqrt(rsq), dWij, dWji);
+        compute_kernel->calc_dw_quintic(i, j, dx[0], dx[1], dx[2], sqrt(rsq), dWij, dWji);
 
         for (a = 0; a < dim; a++) {
           divr[i] -= dWij[a] * dx[a] * Volj;
@@ -310,17 +311,15 @@ void ComputeRHEOSurface::compute_peratom()
 
 int ComputeRHEOSurface::pack_reverse_comm(int n, int first, double *buf)
 {
-  int i,a,b,k,m,last;
   int dim = domain->dimension;
   int *status = atom->rheo_status;
-
-  m = 0;
-  last = first + n;
-  for (i = first; i < last; i++) {
+  int m = 0;
+  int last = first + n;
+  for (int i = first; i < last; i++) {
     if (comm_stage == 0) {
       buf[m++] = divr[i];
-      for (a = 0; a < dim; a ++ )
-        for (b = 0; b < dim; b ++)
+      for (int a = 0; a < dim; a ++ )
+        for (int b = 0; b < dim; b ++)
           buf[m++] = gradC[i][a * dim + b];
     } else if (comm_stage == 1) {
       buf[m++] = (double) status[i];
@@ -334,27 +333,23 @@ int ComputeRHEOSurface::pack_reverse_comm(int n, int first, double *buf)
 
 void ComputeRHEOSurface::unpack_reverse_comm(int n, int *list, double *buf)
 {
-  int i,a,b,k,j,m;
   int dim = domain->dimension;
   int *status = atom->rheo_status;
-  int tmp1;
-  double tmp2;
-
-  m = 0;
-  for (i = 0; i < n; i++) {
-    j = list[i];
+  int m = 0;
+  for (int i = 0; i < n; i++) {
+    int j = list[i];
     if (comm_stage == 0) {
       divr[j] += buf[m++];
-      for (a = 0; a < dim; a ++ )
-        for (b = 0; b < dim; b ++)
+      for (int a = 0; a < dim; a ++ )
+        for (int b = 0; b < dim; b ++)
           gradC[j][a * dim + b] += buf[m++];
     } else if (comm_stage == 1) {
-      tmp1 = (int) buf[m++];
+      auto tmp1 = (int) buf[m++];
       if ((status[j] & STATUS_BULK) && (tmp1 & STATUS_LAYER)) {
         status[j] &= SURFACEMASK;
         status[j] |= STATUS_LAYER;
       }
-      tmp2 = buf[m++];
+      auto tmp2 = buf[m++];
       rsurface[j] = MIN(rsurface[j], tmp2);
     }
   }
@@ -366,12 +361,10 @@ void ComputeRHEOSurface::unpack_reverse_comm(int n, int *list, double *buf)
 int ComputeRHEOSurface::pack_forward_comm(int n, int *list, double *buf,
                                         int /*pbc_flag*/, int * /*pbc*/)
 {
-  int i,j,a,b,k,m;
   int *status = atom->rheo_status;
-  m = 0;
-
-  for (i = 0; i < n; i++) {
-    j = list[i];
+  int m = 0;
+  for (int i = 0; i < n; i++) {
+    int j = list[i];
     if (comm_stage == 0) {
       buf[m++] = divr[j];
     } else if (comm_stage == 1) {
@@ -386,12 +379,10 @@ int ComputeRHEOSurface::pack_forward_comm(int n, int *list, double *buf,
 
 void ComputeRHEOSurface::unpack_forward_comm(int n, int first, double *buf)
 {
-  int i, k, a, b, m, last;
   int *status = atom->rheo_status;
-
-  m = 0;
-  last = first + n;
-  for (i = first; i < last; i++) {
+  int m = 0;
+  int last = first + n;
+  for (int i = first; i < last; i++) {
     if (comm_stage == 0) {
       divr[i] = buf[m++];
     } else if (comm_stage == 1) {
diff --git a/src/RHEO/compute_rheo_vshift.cpp b/src/RHEO/compute_rheo_vshift.cpp
index c06ef533ac..d030c32924 100644
--- a/src/RHEO/compute_rheo_vshift.cpp
+++ b/src/RHEO/compute_rheo_vshift.cpp
@@ -41,8 +41,8 @@ using namespace RHEO_NS;
 /* ---------------------------------------------------------------------- */
 
 ComputeRHEOVShift::ComputeRHEOVShift(LAMMPS *lmp, int narg, char **arg) :
-  Compute(lmp, narg, arg), list(nullptr), vshift(nullptr), fix_rheo(nullptr),
-  compute_kernel(nullptr), compute_interface(nullptr), compute_surface(nullptr)
+  Compute(lmp, narg, arg), vshift(nullptr), fix_rheo(nullptr), rho0(nullptr), list(nullptr),
+  compute_interface(nullptr), compute_kernel(nullptr), compute_surface(nullptr)
 {
   if (narg != 3) error->all(FLERR,"Illegal compute RHEO/VShift command");
 
@@ -90,7 +90,7 @@ void ComputeRHEOVShift::init_list(int /*id*/, NeighList *ptr)
 
 void ComputeRHEOVShift::compute_peratom()
 {
-  int i, j, a, b, ii, jj, jnum, itype, jtype;
+  int i, j, a, ii, jj, jnum, itype, jtype;
   int fluidi, fluidj;
   double xtmp, ytmp, ztmp, rsq, r, rinv;
   double w, wp, dr, w0, w4, vmag, prefactor;
@@ -229,8 +229,6 @@ void ComputeRHEOVShift::correct_surfaces()
 {
   if (!surface_flag) return;
 
-  int i, a, b;
-
   int *status = atom->rheo_status;
   int *mask = atom->mask;
   double **nsurface = compute_surface->nsurface;
@@ -239,7 +237,7 @@ void ComputeRHEOVShift::correct_surfaces()
   int dim = domain->dimension;
 
   double nx, ny, nz, vx, vy, vz, dot;
-  for (i = 0; i < nlocal; i++) {
+  for (int i = 0; i < nlocal; i++) {
     if (mask[i] & groupbit) {
 
       if (status[i] & PHASECHECK) continue;
@@ -283,11 +281,11 @@ void ComputeRHEOVShift::correct_surfaces()
 
 int ComputeRHEOVShift::pack_reverse_comm(int n, int first, double *buf)
 {
-  int i,m,last;
+  int m, last;
 
   m = 0;
   last = first + n;
-  for (i = first; i < last; i++) {
+  for (int i = first; i < last; i++) {
     buf[m++] = vshift[i][0];
     buf[m++] = vshift[i][1];
     buf[m++] = vshift[i][2];
diff --git a/src/RHEO/fix_rheo.cpp b/src/RHEO/fix_rheo.cpp
index f70b9e121f..2156a82649 100644
--- a/src/RHEO/fix_rheo.cpp
+++ b/src/RHEO/fix_rheo.cpp
@@ -50,8 +50,9 @@ static const char cite_rheo[] =
 /* ---------------------------------------------------------------------- */
 
 FixRHEO::FixRHEO(LAMMPS *lmp, int narg, char **arg) :
-  Fix(lmp, narg, arg), compute_grad(nullptr), compute_kernel(nullptr), compute_surface(nullptr),
-  compute_interface(nullptr), compute_rhosum(nullptr), compute_vshift(nullptr), rho0(nullptr), csq(nullptr)
+  Fix(lmp, narg, arg), rho0(nullptr), csq(nullptr), compute_grad(nullptr), compute_kernel(nullptr),
+  compute_interface(nullptr), compute_surface(nullptr), compute_rhosum(nullptr),
+  compute_vshift(nullptr)
 {
   time_integrate = 1;
 
@@ -457,7 +458,6 @@ void FixRHEO::final_integrate()
   double dtfm, divu;
   int i, a;
 
-  double **x = atom->x;
   double **v = atom->v;
   double **f = atom->f;
   double **gradv = compute_grad->gradv;
diff --git a/src/RHEO/fix_rheo_oxidation.cpp b/src/RHEO/fix_rheo_oxidation.cpp
index a51f2feb95..699f3428c8 100644
--- a/src/RHEO/fix_rheo_oxidation.cpp
+++ b/src/RHEO/fix_rheo_oxidation.cpp
@@ -155,7 +155,6 @@ void FixRHEOOxidation::post_integrate()
   double delx, dely, delz, rsq;
   tagint tagi, tagj;
 
-  int nlocal = atom->nlocal;
   int newton_bond = force->newton_bond;
 
   tagint *tag = atom->tag;
@@ -267,7 +266,7 @@ void FixRHEOOxidation::post_force(int /*vflag*/)
 int FixRHEOOxidation::pack_forward_comm(int n, int *list, double *buf,
                                         int /*pbc_flag*/, int * /*pbc*/)
 {
-  int i, j, k, m;
+  int i, j, m;
   double **x = atom->x;
   m = 0;
 
@@ -284,7 +283,7 @@ int FixRHEOOxidation::pack_forward_comm(int n, int *list, double *buf,
 
 void FixRHEOOxidation::unpack_forward_comm(int n, int first, double *buf)
 {
-  int i, k, m, last;
+  int i, m, last;
   double **x = atom->x;
   m = 0;
   last = first + n;
diff --git a/src/RHEO/fix_rheo_pressure.cpp b/src/RHEO/fix_rheo_pressure.cpp
index 82adf52012..84b0825570 100644
--- a/src/RHEO/fix_rheo_pressure.cpp
+++ b/src/RHEO/fix_rheo_pressure.cpp
@@ -39,7 +39,9 @@ static constexpr double SEVENTH = 1.0 / 7.0;
 /* ---------------------------------------------------------------------- */
 
 FixRHEOPressure::FixRHEOPressure(LAMMPS *lmp, int narg, char **arg) :
-  Fix(lmp, narg, arg), fix_rheo(nullptr), rho0(nullptr), csq(nullptr), rho0inv(nullptr), csqinv(nullptr), c_cubic(nullptr), tpower(nullptr), pbackground(nullptr), pressure_style(nullptr)
+  Fix(lmp, narg, arg), c_cubic(nullptr), csq(nullptr), csqinv(nullptr), rho0(nullptr),
+  rho0inv(nullptr), tpower(nullptr), pbackground(nullptr), pressure_style(nullptr),
+  fix_rheo(nullptr)
 {
   if (narg < 4) error->all(FLERR,"Illegal fix command");
 
@@ -160,9 +162,6 @@ void FixRHEOPressure::setup_pre_force(int /*vflag*/)
 
 void FixRHEOPressure::pre_force(int /*vflag*/)
 {
-  int i;
-  double dr, rr3, rho_ratio;
-
   int *mask = atom->mask;
   int *type = atom->type;
   double *rho = atom->rho;
@@ -170,7 +169,7 @@ void FixRHEOPressure::pre_force(int /*vflag*/)
 
   int nlocal = atom->nlocal;
 
-  for (i = 0; i < nlocal; i++)
+  for (int i = 0; i < nlocal; i++)
     if (mask[i] & groupbit)
       pressure[i] = calc_pressure(rho[i], type[i]);
 
@@ -182,12 +181,10 @@ void FixRHEOPressure::pre_force(int /*vflag*/)
 int FixRHEOPressure::pack_forward_comm(int n, int *list, double *buf,
                                         int /*pbc_flag*/, int * /*pbc*/)
 {
-  int i,j,k,m;
   double *pressure = atom->pressure;
-  m = 0;
-
-  for (i = 0; i < n; i++) {
-    j = list[i];
+  int m = 0;
+  for (int i = 0; i < n; i++) {
+    int j = list[i];
     buf[m++] = pressure[j];
   }
   return m;
@@ -197,12 +194,10 @@ int FixRHEOPressure::pack_forward_comm(int n, int *list, double *buf,
 
 void FixRHEOPressure::unpack_forward_comm(int n, int first, double *buf)
 {
-  int i, k, m, last;
   double *pressure = atom->pressure;
-
-  m = 0;
-  last = first + n;
-  for (i = first; i < last; i++) {
+  int m = 0;
+  int last = first + n;
+  for (int i = first; i < last; i++) {
     pressure[i] = buf[m++];
   }
 }
@@ -211,7 +206,8 @@ void FixRHEOPressure::unpack_forward_comm(int n, int first, double *buf)
 
 double FixRHEOPressure::calc_pressure(double rho, int type)
 {
-  double p, dr, rr3, rho_ratio;
+  double p = 0.0;
+  double dr, rr3, rho_ratio;
 
   if (pressure_style[type] == LINEAR) {
     p = csq[type] * (rho - rho0[type]);
@@ -234,7 +230,7 @@ double FixRHEOPressure::calc_pressure(double rho, int type)
 
 double FixRHEOPressure::calc_rho(double p, int type)
 {
-  double rho, dr, rr3, rho_ratio;
+  double rho = 0.0;
 
   if (pressure_style[type] == LINEAR) {
     rho = csqinv[type] * p + rho0[type];
diff --git a/src/RHEO/fix_rheo_thermal.cpp b/src/RHEO/fix_rheo_thermal.cpp
index c8c1877e32..a7d9fc8df9 100644
--- a/src/RHEO/fix_rheo_thermal.cpp
+++ b/src/RHEO/fix_rheo_thermal.cpp
@@ -60,10 +60,9 @@ static const char cite_rheo_oxide[] =
 /* ---------------------------------------------------------------------- */
 
 FixRHEOThermal::FixRHEOThermal(LAMMPS *lmp, int narg, char **arg) :
-  Fix(lmp, narg, arg), fix_rheo(nullptr), compute_grad(nullptr), compute_vshift(nullptr),
-  Tc(nullptr), kappa(nullptr), cv(nullptr), L(nullptr),
-  Tc_style(nullptr), kappa_style(nullptr), cv_style(nullptr), L_style(nullptr),
-  fix_update_special_bonds(nullptr)
+  Fix(lmp, narg, arg), cv(nullptr), Tc(nullptr), kappa(nullptr), L(nullptr), cv_style(nullptr),
+  Tc_style(nullptr), kappa_style(nullptr),  L_style(nullptr), list(nullptr), fix_rheo(nullptr),
+  compute_grad(nullptr), compute_vshift(nullptr), fix_update_special_bonds(nullptr)
 {
   if (narg < 4) error->all(FLERR,"Illegal fix command");
 
@@ -189,13 +188,14 @@ FixRHEOThermal::FixRHEOThermal(LAMMPS *lmp, int narg, char **arg) :
       cut_bond = utils::numeric(FLERR, arg[iarg + 1], false, lmp);
       btype = utils::numeric(FLERR, arg[iarg + 2], false, lmp);
       comm_forward = 4;
-      if (cut_bond <= 0.0) error->all(FLERR, "Illegal max bond length must be greater than zero");\
-      if (btype < 1 || btype > atom->nbondtypes) error->all(FLERR, "Illegal value for bond type");
+      if (cut_bond <= 0.0) error->all(FLERR, "Illegal max bond length must be greater than zero");
+      if ((btype < 1) || (btype > atom->nbondtypes))
+        error->all(FLERR, "Illegal value {} for bond type", btype);
 
       cutsq_bond = cut_bond * cut_bond;
       iarg += 3;
     } else {
-      error->all(FLERR,"Illegal fix command, {}", arg[iarg]);
+      error->all(FLERR,"Unknown fix rheo/thermal keyword: {}", arg[iarg]);
     }
   }
 
@@ -460,20 +460,16 @@ void FixRHEOThermal::post_neighbor()
 
 void FixRHEOThermal::pre_force(int /*vflag*/)
 {
-  int i, itype;
   double cvi, Tci, Ti, Li;
 
   double *energy = atom->esph;
   double *temperature = atom->temperature;
   int *type = atom->type;
-  int *status = atom->rheo_status;
-
-  int nlocal = atom->nlocal;
-  int nall = nlocal + atom->nghost;
+  int nall = atom->nlocal + atom->nghost;
 
   // Calculate temperature
-  for (i = 0; i < nall; i++) {
-    itype = type[i];
+  for (int i = 0; i < nall; i++) {
+    int itype = type[i];
     cvi = calc_cv(i, itype);
     temperature[i] = energy[i] / cvi;
 
@@ -529,7 +525,6 @@ void FixRHEOThermal::break_bonds()
   int nbondlist = neighbor->nbondlist;
 
   int nlocal = atom->nlocal;
-  int nall = nlocal + atom->nghost;
 
   // Delete all bonds for local atoms that melt of a given type
   for (int i = 0; i < nlocal; i++) {
@@ -753,13 +748,11 @@ double FixRHEOThermal::calc_L(int i, int itype)
 int FixRHEOThermal::pack_forward_comm(int n, int *list, double *buf,
                                         int /*pbc_flag*/, int * /*pbc*/)
 {
-  int i, j, k, m;
   int *status = atom->rheo_status;
   double **x = atom->x;
-  m = 0;
-
-  for (i = 0; i < n; i++) {
-    j = list[i];
+  int m = 0;
+  for (int i = 0; i < n; i++) {
+    int j = list[i];
     buf[m++] = ubuf(status[j]).d;
     buf[m++] = x[j][0];
     buf[m++] = x[j][1];
@@ -772,12 +765,11 @@ int FixRHEOThermal::pack_forward_comm(int n, int *list, double *buf,
 
 void FixRHEOThermal::unpack_forward_comm(int n, int first, double *buf)
 {
-  int i, k, m, last;
   int *status = atom->rheo_status;
   double **x = atom->x;
-  m = 0;
-  last = first + n;
-  for (i = first; i < last; i++) {
+  int m = 0;
+  int last = first + n;
+  for (int i = first; i < last; i++) {
     status[i] = (int) ubuf(buf[m++]).i;
     x[i][0] = buf[m++];
     x[i][1] = buf[m++];
diff --git a/src/RHEO/fix_rheo_viscosity.cpp b/src/RHEO/fix_rheo_viscosity.cpp
index 3ca7fd8d13..5f7a1208c5 100644
--- a/src/RHEO/fix_rheo_viscosity.cpp
+++ b/src/RHEO/fix_rheo_viscosity.cpp
@@ -38,8 +38,8 @@ enum {NONE, CONSTANT, POWER};
 /* ---------------------------------------------------------------------- */
 
 FixRHEOViscosity::FixRHEOViscosity(LAMMPS *lmp, int narg, char **arg) :
-  Fix(lmp, narg, arg), fix_rheo(nullptr), compute_grad(nullptr), eta(nullptr),
-  npow(nullptr), K(nullptr), gd0(nullptr), tau0(nullptr), viscosity_style(nullptr)
+  Fix(lmp, narg, arg), eta(nullptr), npow(nullptr), K(nullptr), gd0(nullptr), tau0(nullptr),
+  viscosity_style(nullptr), fix_rheo(nullptr), compute_grad(nullptr)
 {
   if (narg < 4) error->all(FLERR, "Illegal fix command");
 
@@ -225,12 +225,10 @@ void FixRHEOViscosity::pre_force(int /*vflag*/)
 int FixRHEOViscosity::pack_forward_comm(int n, int *list, double *buf,
                                         int /*pbc_flag*/, int * /*pbc*/)
 {
-  int i, j, k, m;
   double *viscosity = atom->viscosity;
-  m = 0;
-
-  for (i = 0; i < n; i++) {
-    j = list[i];
+  int m = 0;
+  for (int i = 0; i < n; i++) {
+    int j = list[i];
     buf[m++] = viscosity[j];
   }
   return m;
@@ -240,12 +238,10 @@ int FixRHEOViscosity::pack_forward_comm(int n, int *list, double *buf,
 
 void FixRHEOViscosity::unpack_forward_comm(int n, int first, double *buf)
 {
-  int i, k, m, last;
   double *viscosity = atom->viscosity;
-
-  m = 0;
-  last = first + n;
-  for (i = first; i < last; i++) {
+  int m = 0;
+  int last = first + n;
+  for (int i = first; i < last; i++) {
     viscosity[i] = buf[m++];
   }
 }
diff --git a/src/RHEO/pair_rheo.cpp b/src/RHEO/pair_rheo.cpp
index 9ebf884b6e..c682474bb2 100644
--- a/src/RHEO/pair_rheo.cpp
+++ b/src/RHEO/pair_rheo.cpp
@@ -47,8 +47,9 @@ static constexpr double EPSILON = 1e-2;
 /* ---------------------------------------------------------------------- */
 
 PairRHEO::PairRHEO(LAMMPS *lmp) :
-  Pair(lmp), compute_kernel(nullptr), compute_grad(nullptr), compute_interface(nullptr), fix_rheo(nullptr),
-  fix_pressure(nullptr), rho0(nullptr), csq(nullptr), cs(nullptr)
+  Pair(lmp), csq(nullptr), rho0(nullptr), cs(nullptr), compute_kernel(nullptr),
+  compute_grad(nullptr), compute_interface(nullptr), fix_rheo(nullptr),
+  fix_pressure(nullptr)
 {
   restartinfo = 0;
   single_enable = 0;
@@ -80,10 +81,10 @@ void PairRHEO::compute(int eflag, int vflag)
   int i, j, a, b, ii, jj, inum, jnum, itype, jtype;
   int pair_force_flag, pair_rho_flag, pair_avisc_flag;
   int fluidi, fluidj;
-  double xtmp, ytmp, ztmp, w, wp, Ti, Tj, dT, csq_ave, cs_ave;
+  double xtmp, ytmp, ztmp, wp, Ti, Tj, dT, csq_ave, cs_ave;
   double rhoi, rhoj, rho0i, rho0j, voli, volj, Pi, Pj, etai, etaj, kappai, kappaj, eta_ave, kappa_ave, dT_prefactor;
   double mu, q, fp_prefactor, drho_damp, fmag, psi_ij, Fij;
-  double *dWij, *dWji, *dW1ij, *dW1ji;
+  double *dWij, *dWji;
   double dx[3], du[3], dv[3], fv[3], dfp[3], fsolid[3], ft[3], vi[3], vj[3];
 
   int *ilist, *jlist, *numneigh, **firstneigh;
@@ -108,10 +109,8 @@ void PairRHEO::compute(int eflag, int vflag)
   double *conductivity = atom->conductivity;
   double *temperature = atom->temperature;
   double *heatflow = atom->heatflow;
-  double *special_lj = force->special_lj;
   int *type = atom->type;
   int *status = atom->rheo_status;
-  tagint *tag = atom->tag;
 
   double **fp_store, *chi;
   if (compute_interface) {
@@ -461,11 +460,13 @@ void PairRHEO::setup()
 {
   auto fixes = modify->get_fix_by_style("rheo");
   if (fixes.size() == 0) error->all(FLERR, "Need to define fix rheo to use pair rheo");
+  if (fixes.size() > 1) error->all(FLERR, "Must have only one fix rheo defined");
   fix_rheo = dynamic_cast<FixRHEO *>(fixes[0]);
 
   // Currently only allow one instance of fix rheo/pressure
   fixes = modify->get_fix_by_style("rheo/pressure");
   if (fixes.size() == 0) error->all(FLERR, "Need to define fix rheo/pressure to use pair rheo");
+  if (fixes.size() > 1) error->all(FLERR, "Must have only one fix rheo/pressure defined");
   fix_pressure = dynamic_cast<FixRHEOPressure *>(fixes[0]);
 
   compute_kernel = fix_rheo->compute_kernel;
@@ -518,12 +519,10 @@ double PairRHEO::init_one(int i, int j)
 
 int PairRHEO::pack_reverse_comm(int n, int first, double *buf)
 {
-  int i, k, m, last;
   double **fp_store = compute_interface->fp_store;
-
-  m = 0;
-  last = first + n;
-  for (i = first; i < last; i++) {
+  int m = 0;
+  int last = first + n;
+  for (int i = first; i < last; i++) {
     buf[m++] = fp_store[i][0];
     buf[m++] = fp_store[i][1];
     buf[m++] = fp_store[i][2];
@@ -536,12 +535,10 @@ int PairRHEO::pack_reverse_comm(int n, int first, double *buf)
 
 void PairRHEO::unpack_reverse_comm(int n, int *list, double *buf)
 {
-  int i, j, k, m;
   double **fp_store = compute_interface->fp_store;
-
-  m = 0;
-  for (i = 0; i < n; i++) {
-    j = list[i];
+  int m = 0;
+  for (int i = 0; i < n; i++) {
+    int j = list[i];
     fp_store[j][0] += buf[m++];
     fp_store[j][1] += buf[m++];
     fp_store[j][2] += buf[m++];

From 5016a0848f04bfcf804bc0d74fc8a70e46f6d038 Mon Sep 17 00:00:00 2001
From: Axel Kohlmeyer <akohlmey@gmail.com>
Date: Tue, 30 Jul 2024 16:16:05 -0400
Subject: [PATCH 167/169] make compatible with per-type and per-atom masses

---
 src/RHEO/compute_rheo_grad.cpp      | 10 ++++++++--
 src/RHEO/compute_rheo_interface.cpp | 20 +++++++++++++++-----
 src/RHEO/compute_rheo_kernel.cpp    | 10 +++++-----
 src/RHEO/compute_rheo_surface.cpp   | 11 ++++++++---
 src/RHEO/compute_rheo_vshift.cpp    |  7 +++++--
 src/RHEO/fix_rheo.cpp               |  3 +--
 src/RHEO/pair_rheo.cpp              |  7 +++++--
 7 files changed, 47 insertions(+), 21 deletions(-)

diff --git a/src/RHEO/compute_rheo_grad.cpp b/src/RHEO/compute_rheo_grad.cpp
index fb48d90d56..fdddea18b5 100644
--- a/src/RHEO/compute_rheo_grad.cpp
+++ b/src/RHEO/compute_rheo_grad.cpp
@@ -147,6 +147,7 @@ void ComputeRHEOGrad::compute_peratom()
   int *status = atom->rheo_status;
   int *type = atom->type;
   double *mass = atom->mass;
+  double *rmass = atom->rmass;
   int newton = force->newton;
   int dim = domain->dimension;
 
@@ -225,8 +226,13 @@ void ComputeRHEOGrad::compute_peratom()
           }
         }
 
-        Voli = mass[itype] / rhoi;
-        Volj = mass[jtype] / rhoj;
+        if (rmass) {
+          Voli = rmass[i] / rhoi;
+          Volj = rmass[j] / rhoj;
+        } else {
+          Voli = mass[itype] / rhoi;
+          Volj = mass[jtype] / rhoj;
+        }
 
         vij[0] = vi[0] - vj[0];
         vij[1] = vi[1] - vj[1];
diff --git a/src/RHEO/compute_rheo_interface.cpp b/src/RHEO/compute_rheo_interface.cpp
index 05821ebe22..2d2a368926 100644
--- a/src/RHEO/compute_rheo_interface.cpp
+++ b/src/RHEO/compute_rheo_interface.cpp
@@ -335,6 +335,7 @@ void ComputeRHEOInterface::store_forces()
   int *type = atom->type;
   int *mask = atom->mask;
   double *mass = atom->mass;
+  double *rmass = atom->rmass;
   double **f = atom->f;
 
   // When this is called, fp_store stores the pressure force
@@ -346,7 +347,8 @@ void ComputeRHEOInterface::store_forces()
   if (fixlist.size() != 0) {
     for (const auto &fix : fixlist) {
       for (int i = 0; i < atom->nlocal; i++) {
-        minv = 1.0 / mass[type[i]];
+        if (rmass) minv = 1.0 / rmass[i];
+        else minv = 1.0 / mass[type[i]];
         if (mask[i] & fix->groupbit)
           for (int a = 0; a < 3; a++)
             fp_store[i][a] = f[i][a] * minv;
@@ -356,10 +358,18 @@ void ComputeRHEOInterface::store_forces()
       }
     }
   } else {
-    for (int i = 0; i < atom->nlocal; i++) {
-      minv = 1.0 / mass[type[i]];
-      for (int a = 0; a < 3; a++)
-        fp_store[i][a] = (f[i][a] - fp_store[i][a]) * minv;
+    if (rmass) {
+      for (int i = 0; i < atom->nlocal; i++) {
+        minv = 1.0 / rmass[i];
+        for (int a = 0; a < 3; a++)
+          fp_store[i][a] = (f[i][a] - fp_store[i][a]) * minv;
+      }
+    } else {
+      for (int i = 0; i < atom->nlocal; i++) {
+        minv = 1.0 / mass[type[i]];
+        for (int a = 0; a < 3; a++)
+          fp_store[i][a] = (f[i][a] - fp_store[i][a]) * minv;
+      }
     }
   }
 
diff --git a/src/RHEO/compute_rheo_kernel.cpp b/src/RHEO/compute_rheo_kernel.cpp
index 1913bb1e53..108ec58b09 100644
--- a/src/RHEO/compute_rheo_kernel.cpp
+++ b/src/RHEO/compute_rheo_kernel.cpp
@@ -48,8 +48,6 @@ using namespace RHEO_NS;
 using namespace MathConst;
 using namespace MathExtra;
 
-static constexpr int DELTA = 2000;
-
 /* ---------------------------------------------------------------------- */
 
 ComputeRHEOKernel::ComputeRHEOKernel(LAMMPS *lmp, int narg, char **arg) :
@@ -581,6 +579,7 @@ void ComputeRHEOKernel::compute_peratom()
   double **x = atom->x;
   int *type = atom->type;
   double *mass = atom->mass;
+  double *rmass = atom->rmass;
   double *rho = atom->rho;
   int *status = atom->rheo_status;
   tagint *tag = atom->tag;
@@ -626,7 +625,8 @@ void ComputeRHEOKernel::compute_peratom()
             if (status[j] & PHASECHECK)
               rhoj = compute_interface->correct_rho(j, i);
 
-          vj = mass[type[j]] / rhoj;
+          if (rmass) vj = rmass[j] / rhoj;
+          else vj = mass[type[j]] / rhoj;
           M += w * vj;
         }
       }
@@ -647,7 +647,6 @@ void ComputeRHEOKernel::compute_peratom()
 
       jlist = firstneigh[i];
       jnum = numneigh[i];
-      itype = type[i];
 
       // Zero upper-triangle M and cut (will be symmetric):
       for (a = 0; a < Mdim; a++) {
@@ -675,7 +674,8 @@ void ComputeRHEOKernel::compute_peratom()
             if (status[j] & PHASECHECK)
               rhoj = compute_interface->correct_rho(j, i);
 
-          vj = mass[type[j]] / rhoj;
+          if (rmass) vj = rmass[j] / rhoj;
+          else vj = mass[type[j]] / rhoj;
 
           //Populate the H-vector of polynomials (2D)
           if (dim == 2) {
diff --git a/src/RHEO/compute_rheo_surface.cpp b/src/RHEO/compute_rheo_surface.cpp
index 83ef659e84..314d2d2ef5 100644
--- a/src/RHEO/compute_rheo_surface.cpp
+++ b/src/RHEO/compute_rheo_surface.cpp
@@ -113,6 +113,7 @@ void ComputeRHEOSurface::compute_peratom()
   int *mask = atom->mask;
   int *type = atom->type;
   double *mass = atom->mass;
+  double *rmass = atom->rmass;
   double *rho = atom->rho;
   int *coordination = compute_kernel->coordination;
 
@@ -173,9 +174,13 @@ void ComputeRHEOSurface::compute_peratom()
           }
         }
 
-        Voli = mass[itype] / rhoi;
-        Volj = mass[jtype] / rhoj;
-
+        if (rmass) {
+          Voli = rmass[i] / rhoi;
+          Volj = rmass[j] / rhoj;
+        } else {
+          Voli = mass[itype] / rhoi;
+          Volj = mass[jtype] / rhoj;
+        }
         compute_kernel->calc_dw_quintic(i, j, dx[0], dx[1], dx[2], sqrt(rsq), dWij, dWji);
 
         for (a = 0; a < dim; a++) {
diff --git a/src/RHEO/compute_rheo_vshift.cpp b/src/RHEO/compute_rheo_vshift.cpp
index d030c32924..8d2f04d7f6 100644
--- a/src/RHEO/compute_rheo_vshift.cpp
+++ b/src/RHEO/compute_rheo_vshift.cpp
@@ -108,6 +108,7 @@ void ComputeRHEOVShift::compute_peratom()
   double **v = atom->v;
   double *rho = atom->rho;
   double *mass = atom->mass;
+  double *rmass = atom->rmass;
 
   int nlocal = atom->nlocal;
   int nall = nlocal + atom->nghost;
@@ -140,7 +141,8 @@ void ComputeRHEOVShift::compute_peratom()
     itype = type[i];
     jlist = firstneigh[i];
     jnum = numneigh[i];
-    imass = mass[itype];
+    if (rmass) imass = rmass[i];
+    else imass = mass[itype];
     fluidi = !(status[i] & PHASECHECK);
 
     for (jj = 0; jj < jnum; jj++) {
@@ -160,7 +162,8 @@ void ComputeRHEOVShift::compute_peratom()
 
       if (rsq < cutsq) {
         jtype = type[j];
-        jmass = mass[jtype];
+        if (rmass) jmass = rmass[j];
+        else jmass = mass[jtype];
 
         r = sqrt(rsq);
         rinv = 1 / r;
diff --git a/src/RHEO/fix_rheo.cpp b/src/RHEO/fix_rheo.cpp
index 2156a82649..b093eff681 100644
--- a/src/RHEO/fix_rheo.cpp
+++ b/src/RHEO/fix_rheo.cpp
@@ -469,7 +469,6 @@ void FixRHEO::final_integrate()
   int *mask = atom->mask;
   int *status = atom->rheo_status;
 
-  int rmass_flag = atom->rmass_flag;
   int dim = domain->dimension;
 
   // Update velocity
@@ -477,7 +476,7 @@ void FixRHEO::final_integrate()
     if (mask[i] & groupbit) {
       if (status[i] & STATUS_NO_INTEGRATION) continue;
 
-      if (rmass_flag) {
+      if (rmass) {
         dtfm = dtf / rmass[i];
       } else {
         dtfm = dtf / mass[type[i]];
diff --git a/src/RHEO/pair_rheo.cpp b/src/RHEO/pair_rheo.cpp
index c682474bb2..520a1c4470 100644
--- a/src/RHEO/pair_rheo.cpp
+++ b/src/RHEO/pair_rheo.cpp
@@ -103,6 +103,7 @@ void PairRHEO::compute(int eflag, int vflag)
   double **f = atom->f;
   double *rho = atom->rho;
   double *mass = atom->mass;
+  double *rmass = atom->rmass;
   double *drho = atom->drho;
   double *pressure = atom->pressure;
   double *viscosity = atom->viscosity;
@@ -149,7 +150,8 @@ void PairRHEO::compute(int eflag, int vflag)
     itype = type[i];
     jlist = firstneigh[i];
     jnum = numneigh[i];
-    imass = mass[itype];
+    if (rmass) imass = rmass[i];
+    else imass = mass[itype];
     etai = viscosity[i];
     fluidi = !(status[i] & PHASECHECK);
     if (thermal_flag) {
@@ -171,7 +173,8 @@ void PairRHEO::compute(int eflag, int vflag)
         r = sqrt(rsq);
         rinv = 1 / r;
 
-        jmass = mass[jtype];
+        if (rmass) jmass = rmass[i];
+        else jmass = mass[jtype];
         etaj = viscosity[j];
         fluidj = !(status[j] & PHASECHECK);
         if (thermal_flag) {

From 7b2c7e0df8f456a9b6a95976731c96ba5de3ca7c Mon Sep 17 00:00:00 2001
From: Axel Kohlmeyer <akohlmey@gmail.com>
Date: Tue, 30 Jul 2024 16:17:24 -0400
Subject: [PATCH 168/169] new code owner

---
 .github/CODEOWNERS | 1 +
 1 file changed, 1 insertion(+)

diff --git a/.github/CODEOWNERS b/.github/CODEOWNERS
index 59a937faba..d1617cbb25 100644
--- a/.github/CODEOWNERS
+++ b/.github/CODEOWNERS
@@ -50,6 +50,7 @@ src/PTM/*             @pmla
 src/QMMM/*            @akohlmey
 src/REACTION/*        @jrgissing
 src/REAXFF/*          @hasanmetin @stanmoore1
+src/RHEO/*            @jtclemm
 src/SCAFACOS/*        @rhalver
 src/SNAP/*            @athomps
 src/SPIN/*            @julient31

From 3c6adde66b5ee75eab44d3d62669af0501e7a4c8 Mon Sep 17 00:00:00 2001
From: Axel Kohlmeyer <akohlmey@gmail.com>
Date: Tue, 30 Jul 2024 16:25:39 -0400
Subject: [PATCH 169/169] replace atoi()/atof() with std::stoX()

---
 src/PYTHON/python_compat.h | 14 ++++++--------
 src/PYTHON/python_impl.cpp |  4 ++--
 2 files changed, 8 insertions(+), 10 deletions(-)

diff --git a/src/PYTHON/python_compat.h b/src/PYTHON/python_compat.h
index 775435ffd8..d1194056d8 100644
--- a/src/PYTHON/python_compat.h
+++ b/src/PYTHON/python_compat.h
@@ -20,13 +20,12 @@
 #if PY_MAJOR_VERSION == 2
 #if defined(_MSC_VER) || defined(__MINGW32__)
 #define PY_INT_FROM_LONG(X) PyLong_FromLongLong(X)
+#define PY_INT_AS_LONG(X) PyLong_AsLongLong(X)
+#define PY_LONG_FROM_STRING(X) std::stoll(X)
 #else
 #define PY_INT_FROM_LONG(X) PyInt_FromLong(X)
-#endif
-#if defined(_MSC_VER) || defined(__MINGW32__)
-#define PY_INT_AS_LONG(X) PyLong_AsLongLong(X)
-#else
 #define PY_INT_AS_LONG(X) PyInt_AsLong(X)
+#define PY_LONG_FROM_STRING(X) std::stol(X)
 #endif
 #define PY_STRING_FROM_STRING(X) PyString_FromString(X)
 #define PY_VOID_POINTER(X) PyCObject_FromVoidPtr((void *) X, nullptr)
@@ -35,13 +34,12 @@
 #elif PY_MAJOR_VERSION == 3
 #if defined(_MSC_VER) || defined(__MINGW32__)
 #define PY_INT_FROM_LONG(X) PyLong_FromLongLong(X)
+#define PY_INT_AS_LONG(X) PyLong_AsLongLong(X)
+#define PY_LONG_FROM_STRING(X) std::stoll(X)
 #else
 #define PY_INT_FROM_LONG(X) PyLong_FromLong(X)
-#endif
-#if defined(_MSC_VER) || defined(__MINGW32__)
-#define PY_INT_AS_LONG(X) PyLong_AsLongLong(X)
-#else
 #define PY_INT_AS_LONG(X) PyLong_AsLong(X)
+#define PY_LONG_FROM_STRING(X) std::stol(X)
 #endif
 #define PY_STRING_FROM_STRING(X) PyUnicode_FromString(X)
 #define PY_VOID_POINTER(X) PyCapsule_New((void *) X, nullptr, nullptr)
diff --git a/src/PYTHON/python_impl.cpp b/src/PYTHON/python_impl.cpp
index 87a57187bf..91e0a7abe5 100644
--- a/src/PYTHON/python_impl.cpp
+++ b/src/PYTHON/python_impl.cpp
@@ -341,7 +341,7 @@ void PythonImpl::invoke_function(int ifunc, char *result)
         if (!str)
           error->all(FLERR, "Could not evaluate Python function {} input variable: {}",
                      pfuncs[ifunc].name, pfuncs[ifunc].svalue[i]);
-        pValue = PY_INT_FROM_LONG(atoi(str));
+        pValue = PY_INT_FROM_LONG(PY_LONG_FROM_STRING(str));
       } else {
         pValue = PY_INT_FROM_LONG(pfuncs[ifunc].ivalue[i]);
       }
@@ -351,7 +351,7 @@ void PythonImpl::invoke_function(int ifunc, char *result)
         if (!str)
           error->all(FLERR, "Could not evaluate Python function {} input variable: {}",
                      pfuncs[ifunc].name, pfuncs[ifunc].svalue[i]);
-        pValue = PyFloat_FromDouble(atof(str));
+        pValue = PyFloat_FromDouble(std::stod(str));
       } else {
         pValue = PyFloat_FromDouble(pfuncs[ifunc].dvalue[i]);
       }