From ac2c852121468e48f16951d5ee069bbbc80d8d78 Mon Sep 17 00:00:00 2001
From: Axel Kohlmeyer <akohlmey@gmail.com>
Date: Fri, 5 Jan 2024 13:45:40 -0500
Subject: [PATCH 1/2] integration into documentation

---
 doc/src/Commands_bond.rst   | 2 +-
 doc/src/Commands_pair.rst   | 2 +-
 doc/src/dihedral_charmm.rst | 3 +++
 3 files changed, 5 insertions(+), 2 deletions(-)

diff --git a/doc/src/Commands_bond.rst b/doc/src/Commands_bond.rst
index aaf706b5df..ef36b6b7c4 100644
--- a/doc/src/Commands_bond.rst
+++ b/doc/src/Commands_bond.rst
@@ -124,7 +124,7 @@ OPT.
    *
    *
    * :doc:`charmm (iko) <dihedral_charmm>`
-   * :doc:`charmmfsw <dihedral_charmm>`
+   * :doc:`charmmfsw (k) <dihedral_charmm>`
    * :doc:`class2 (ko) <dihedral_class2>`
    * :doc:`cosine/shift/exp (o) <dihedral_cosine_shift_exp>`
    * :doc:`fourier (io) <dihedral_fourier>`
diff --git a/doc/src/Commands_pair.rst b/doc/src/Commands_pair.rst
index e7761e7bee..9f2bdbce79 100644
--- a/doc/src/Commands_pair.rst
+++ b/doc/src/Commands_pair.rst
@@ -146,7 +146,7 @@ OPT.
    * :doc:`lj/charmm/coul/long/soft (o) <pair_fep_soft>`
    * :doc:`lj/charmm/coul/msm (o) <pair_charmm>`
    * :doc:`lj/charmmfsw/coul/charmmfsh <pair_charmm>`
-   * :doc:`lj/charmmfsw/coul/long <pair_charmm>`
+   * :doc:`lj/charmmfsw/coul/long (k) <pair_charmm>`
    * :doc:`lj/class2 (gko) <pair_class2>`
    * :doc:`lj/class2/coul/cut (ko) <pair_class2>`
    * :doc:`lj/class2/coul/cut/soft <pair_fep_soft>`
diff --git a/doc/src/dihedral_charmm.rst b/doc/src/dihedral_charmm.rst
index cc792693a2..79b09eea55 100644
--- a/doc/src/dihedral_charmm.rst
+++ b/doc/src/dihedral_charmm.rst
@@ -3,6 +3,7 @@
 .. index:: dihedral_style charmm/kk
 .. index:: dihedral_style charmm/omp
 .. index:: dihedral_style charmmfsw
+.. index:: dihedral_style charmmfsw/kk
 
 dihedral_style charmm command
 =============================
@@ -12,6 +13,8 @@ Accelerator Variants: *charmm/intel*, *charmm/kk*, *charmm/omp*
 dihedral_style charmmfsw command
 ================================
 
+Accelerator Variants: *charmmfsw/kk*
+
 Syntax
 """"""
 

From cc3eb56c130b031ec2e0756b0f349be0a5c7f27f Mon Sep 17 00:00:00 2001
From: Stan Gerald Moore <stamoor@sandia.gov>
Date: Fri, 5 Jan 2024 13:12:35 -0700
Subject: [PATCH 2/2] Fix FIXME

---
 src/KSPACE/pair_lj_charmmfsw_coul_long.cpp | 17 +++--------------
 1 file changed, 3 insertions(+), 14 deletions(-)

diff --git a/src/KSPACE/pair_lj_charmmfsw_coul_long.cpp b/src/KSPACE/pair_lj_charmmfsw_coul_long.cpp
index c80d17e081..260c26e8aa 100644
--- a/src/KSPACE/pair_lj_charmmfsw_coul_long.cpp
+++ b/src/KSPACE/pair_lj_charmmfsw_coul_long.cpp
@@ -76,28 +76,17 @@ PairLJCharmmfswCoulLong::PairLJCharmmfswCoulLong(LAMMPS *lmp) : Pair(lmp)
 
 PairLJCharmmfswCoulLong::~PairLJCharmmfswCoulLong()
 {
+  if (copymode) return;
+
   // switch qqr2e back from CHARMM value to LAMMPS value
 
   if (update && strcmp(update->unit_style,"real") == 0) {
     if ((comm->me == 0) && (force->qqr2e == force->qqr2e_charmm_real))
       error->message(FLERR,"Restoring original LAMMPS coulomb energy"
                      " conversion constant");
-    // FIXME: destructor from this class resets
-    //
-    // force->qqr2e = force->qqr2e_lammps_real
-    //
-    // at end of timestep 0 causing ~E-6 errors for steps 1,2,...
-    // everywhere in pair_lj_charmmfsw_coul_long_kokkos when
-    // running kokkos with openmp (and probably with GPUs also).
-    //
-    // WORKAROUND: for now until guidance from lammps devs is to
-    // comment out this line here (commit to be reversed later).
-
-    //force->qqr2e = force->qqr2e_lammps_real;
+    force->qqr2e = force->qqr2e_lammps_real;
   }
 
-  if (copymode) return;
-
   if (allocated) {
     memory->destroy(setflag);
     memory->destroy(cutsq);