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// FIXME:

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// superclass destructor from KSPACE/pair_lj_charmmfsw_coul_long.cpp:81
  // resets force->qqr2e = force->qqr2e_lammps_real at end of timestep 0
  // causing ~E-6 errors for steps 1,2,... everywhere in this class when
  // running kokkos with openmp (and probably with GPUs also).
  //
  // WORKAROUND: for now until guidance from lammps devs is to
  // reset it back force->qqr2e = force->qqr2e_charmm_real here.
This commit is contained in:
Mitch Murphy
2024-01-03 23:00:07 -05:00
parent 163805bc33
commit de1f6eefd7
1 changed files with 11 additions and 0 deletions
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11
src/KOKKOS/pair_lj_charmmfsw_coul_long_kokkos.cpp
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@ -76,6 +76,17 @@ template<class DeviceType>
PairLJCharmmfswCoulLongKokkos<DeviceType>::~PairLJCharmmfswCoulLongKokkos() PairLJCharmmfswCoulLongKokkos<DeviceType>::~PairLJCharmmfswCoulLongKokkos()
{ {
// FIXME:
// superclass destructor from KSPACE/pair_lj_charmmfsw_coul_long.cpp:81
// resets force->qqr2e = force->qqr2e_lammps_real at end of timestep 0
// causing ~E-6 errors for steps 1,2,... everywhere in this class when
// running kokkos with openmp (and probably with GPUs also).
//
// WORKAROUND: for now until guidance from lammps devs is to
// reset it back force->qqr2e = force->qqr2e_charmm_real here.
force->qqr2e = force->qqr2e_charmm_real;
if (copymode) return; if (copymode) return;
if (allocated) { if (allocated) {