Commit 985fc86a authored by Sebastian Hütter's avatar Sebastian Hütter
Browse files

use ev_init for kspace

parent ff2d8e55

src/GPU/pppm_gpu.cpp

+1 −3
Original line number Diff line number Diff line
@@ -199,9 +199,7 @@ void PPPMGPU::compute(int eflag, int vflag) 
  // set energy/virial flags

  // invoke allocate_peratom() if needed for first time



  if (eflag || vflag) ev_setup(eflag,vflag);

  else evflag = evflag_atom = eflag_global = vflag_global =

        eflag_atom = vflag_atom = 0;

  ev_init(eflag,vflag);



  // If need per-atom energies/virials, allocate per-atom arrays here

  // so that particle map on host can be done concurrently with GPU calculations

src/KOKKOS/pppm_kokkos.cpp

+1 −2
Original line number Diff line number Diff line
@@ -615,8 +615,7 @@ void PPPMKokkos<DeviceType>::compute(int eflag, int vflag) 
  // set energy/virial flags

  // invoke allocate_peratom() if needed for first time



  if (eflag || vflag) ev_setup(eflag,vflag,0);

  else evflag = evflag_atom = eflag_global = vflag_global =

  ev_init(eflag,vflag,0);

         eflag_atom = vflag_atom = 0;



  // reallocate per-atom arrays if necessary

src/KSPACE/ewald.cpp

+1 −3
Original line number Diff line number Diff line
@@ -365,9 +365,7 @@ void Ewald::compute(int eflag, int vflag) 


  // set energy/virial flags



  if (eflag || vflag) ev_setup(eflag,vflag);

  else evflag = evflag_atom = eflag_global = vflag_global =

         eflag_atom = vflag_atom = 0;

  ev_init(eflag,vflag);



  // if atom count has changed, update qsum and qsqsum

src/KSPACE/ewald_disp.cpp

+1 −2
Original line number Diff line number Diff line
@@ -688,8 +688,7 @@ void EwaldDisp::compute(int eflag, int vflag) 
  // set energy/virial flags

  // invoke allocate_peratom() if needed for first time



  if (eflag || vflag) ev_setup(eflag,vflag);

  else evflag = eflag_global = vflag_global = eflag_atom = vflag_atom = 0;

  ev_init(eflag,vflag);



  if (!peratom_allocate_flag && (eflag_atom || vflag_atom)) {

      allocate_peratom();

src/KSPACE/msm.cpp

+1 −3
Original line number Diff line number Diff line
@@ -454,9 +454,7 @@ void MSM::compute(int eflag, int vflag) 


  // set energy/virial flags



  if (eflag || vflag) ev_setup(eflag,vflag);

  else evflag = evflag_atom = eflag_global = vflag_global =

    eflag_atom = vflag_atom = eflag_either = vflag_either = 0;

  ev_init(eflag,vflag);



  if (scalar_pressure_flag && vflag_either) {

    if (vflag_atom)

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