ICODE-ADC/lammps
4
0
Fork 0
Code Issues Pull Requests Actions Packages Projects Releases Wiki Activity

Merge branch 'alphataubio-charmmfsw-kk' of https://github.com/alphataubio/lammps-alphataubio into alphataubio-charmmfsw-kk

Browse Source
This commit is contained in:
alphataubio
2024-01-05 17:25:00 -05:00
parent c7521c44ef cc3eb56c13
commit aa5a4f5f64
4 changed files with 8 additions and 16 deletions
Download Patch File Download Diff File Expand all files Collapse all files

2
doc/src/Commands_bond.rst
View File

@ -124,7 +124,7 @@ OPT.
* *
* *
* :doc:`charmm (iko) <dihedral_charmm>` * :doc:`charmm (iko) <dihedral_charmm>`
* :doc:`charmmfsw <dihedral_charmm>` * :doc:`charmmfsw (k) <dihedral_charmm>`
* :doc:`class2 (ko) <dihedral_class2>` * :doc:`class2 (ko) <dihedral_class2>`
* :doc:`cosine/shift/exp (o) <dihedral_cosine_shift_exp>` * :doc:`cosine/shift/exp (o) <dihedral_cosine_shift_exp>`
* :doc:`fourier (io) <dihedral_fourier>` * :doc:`fourier (io) <dihedral_fourier>`

2
doc/src/Commands_pair.rst
View File

@ -146,7 +146,7 @@ OPT.
* :doc:`lj/charmm/coul/long/soft (o) <pair_fep_soft>` * :doc:`lj/charmm/coul/long/soft (o) <pair_fep_soft>`
* :doc:`lj/charmm/coul/msm (o) <pair_charmm>` * :doc:`lj/charmm/coul/msm (o) <pair_charmm>`
* :doc:`lj/charmmfsw/coul/charmmfsh <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 (gko) <pair_class2>`
* :doc:`lj/class2/coul/cut (ko) <pair_class2>` * :doc:`lj/class2/coul/cut (ko) <pair_class2>`
* :doc:`lj/class2/coul/cut/soft <pair_fep_soft>` * :doc:`lj/class2/coul/cut/soft <pair_fep_soft>`

3
doc/src/dihedral_charmm.rst
View File

@ -3,6 +3,7 @@
.. index:: dihedral_style charmm/kk .. index:: dihedral_style charmm/kk
.. index:: dihedral_style charmm/omp .. index:: dihedral_style charmm/omp
.. index:: dihedral_style charmmfsw .. index:: dihedral_style charmmfsw
.. index:: dihedral_style charmmfsw/kk
dihedral_style charmm command dihedral_style charmm command
============================= =============================
@ -12,6 +13,8 @@ Accelerator Variants: *charmm/intel*, *charmm/kk*, *charmm/omp*
dihedral_style charmmfsw command dihedral_style charmmfsw command
================================ ================================
Accelerator Variants: *charmmfsw/kk*
Syntax Syntax
"""""" """"""

17
src/KSPACE/pair_lj_charmmfsw_coul_long.cpp
View File

@ -76,28 +76,17 @@ PairLJCharmmfswCoulLong::PairLJCharmmfswCoulLong(LAMMPS *lmp) : Pair(lmp)
PairLJCharmmfswCoulLong::~PairLJCharmmfswCoulLong() PairLJCharmmfswCoulLong::~PairLJCharmmfswCoulLong()
{ {
if (copymode) return;
// switch qqr2e back from CHARMM value to LAMMPS value // switch qqr2e back from CHARMM value to LAMMPS value
if (update && strcmp(update->unit_style,"real") == 0) { if (update && strcmp(update->unit_style,"real") == 0) {
if ((comm->me == 0) && (force->qqr2e == force->qqr2e_charmm_real)) if ((comm->me == 0) && (force->qqr2e == force->qqr2e_charmm_real))
error->message(FLERR,"Restoring original LAMMPS coulomb energy" error->message(FLERR,"Restoring original LAMMPS coulomb energy"
" conversion constant"); " conversion constant");
// FIXME: destructor from this class resets force->qqr2e = force->qqr2e_lammps_real;
//
// 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;
} }
if (copymode) return;
if (allocated) { if (allocated) {
memory->destroy(setflag); memory->destroy(setflag);
memory->destroy(cutsq); memory->destroy(cutsq);