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Fix FIXME

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This commit is contained in:
Stan Gerald Moore
2024-01-05 13:12:35 -07:00
parent ac2c852121
commit cc3eb56c13
1 changed files with 3 additions and 14 deletions
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17
src/KSPACE/pair_lj_charmmfsw_coul_long.cpp
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@ -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);