Unverified Commit 64a4bf6a authored by Axel Kohlmeyer's avatar Axel Kohlmeyer Committed by GitHub
Browse files

Merge pull request #1850 from lammps/kspace-bugfix 

move two_charge_force calc to occur at init, not constructor, fix small bug in pair style extep
parents 7728c506 0623859f

src/KOKKOS/pppm_kokkos.cpp

+4 −0
Original line number Diff line number Diff line
@@ -210,6 +210,10 @@ void PPPMKokkos<DeviceType>::init() 
    error->all(FLERR,str);

  }



  // compute two charge force



  two_charge();



  // extract short-range Coulombic cutoff from pair style



  triclinic = domain->triclinic;

src/KSPACE/ewald.cpp

+4 −0
Original line number Diff line number Diff line
@@ -112,6 +112,10 @@ void Ewald::init() 
                 "and slab correction");

  }



  // compute two charge force



  two_charge();



  // extract short-range Coulombic cutoff from pair style



  triclinic = domain->triclinic;

src/KSPACE/ewald_dipole.cpp

+6 −2
Original line number Diff line number Diff line
@@ -76,10 +76,10 @@ void EwaldDipole::init() 
  if (dipoleflag && q2)

    error->all(FLERR,"Cannot (yet) use charges with Kspace style EwaldDipole");



  triclinic_check();



  // no triclinic ewald dipole (yet)



  triclinic_check();



  triclinic = domain->triclinic;

  if (triclinic)

    error->all(FLERR,"Cannot (yet) use EwaldDipole with triclinic box");
@@ -100,6 +100,10 @@ void EwaldDipole::init() 
      error->all(FLERR,"Incorrect boundaries with slab EwaldDipole");

  }



  // compute two charge force



  two_charge();



  // extract short-range Coulombic cutoff from pair style



  triclinic = domain->triclinic;

src/KSPACE/ewald_dipole_spin.cpp

+6 −2
Original line number Diff line number Diff line
@@ -70,10 +70,10 @@ void EwaldDipoleSpin::init() 


  spinflag = atom->sp?1:0;



  triclinic_check();



  // no triclinic ewald spin (yet)



  triclinic_check();



  triclinic = domain->triclinic;

  if (triclinic)

    error->all(FLERR,"Cannot (yet) use EwaldDipoleSpin with triclinic box");
@@ -94,6 +94,10 @@ void EwaldDipoleSpin::init() 
      error->all(FLERR,"Incorrect boundaries with slab EwaldDipoleSpin");

  }



  // compute two charge force



  two_charge();



  // extract short-range Coulombic cutoff from pair style



  pair_check();

src/KSPACE/msm.cpp

+4 −0
Original line number Diff line number Diff line
@@ -181,6 +181,10 @@ void MSM::init() 
    error->all(FLERR,"Cannot (yet) use single precision with MSM "

               "(remove -DFFT_SINGLE from Makefile and re-compile)");



  // compute two charge force



  two_charge();



  // extract short-range Coulombic cutoff from pair style



  triclinic = domain->triclinic;

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