Commit fbd60059 authored by Sebastian Hütter's avatar Sebastian Hütter
Browse files

use ev_init for dihedrals

parent 6e6f9038

src/CLASS2/dihedral_class2.cpp

+1 −2
Original line number Diff line number Diff line
@@ -118,8 +118,7 @@ void DihedralClass2::compute(int eflag, int vflag) 
  double fabcd[4][3];



  edihedral = 0.0;

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

  else evflag = 0;

  ev_init(eflag,vflag);



  double **x = atom->x;

  double **f = atom->f;

src/KOKKOS/dihedral_charmm_kokkos.cpp

+1 −2
Original line number Diff line number Diff line
@@ -69,8 +69,7 @@ void DihedralCharmmKokkos<DeviceType>::compute(int eflag_in, int vflag_in) 
  eflag = eflag_in;

  vflag = vflag_in;



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

  else evflag = 0;

  ev_init(eflag,vflag,0);



  // insure pair->ev_tally() will use 1-4 virial contribution

src/KOKKOS/dihedral_class2_kokkos.cpp

+1 −2
Original line number Diff line number Diff line
@@ -69,8 +69,7 @@ void DihedralClass2Kokkos<DeviceType>::compute(int eflag_in, int vflag_in) 
  eflag = eflag_in;

  vflag = vflag_in;



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

  else evflag = 0;

  ev_init(eflag,vflag,0);



  // reallocate per-atom arrays if necessary

src/KOKKOS/dihedral_opls_kokkos.cpp

+1 −2
Original line number Diff line number Diff line
@@ -69,8 +69,7 @@ void DihedralOPLSKokkos<DeviceType>::compute(int eflag_in, int vflag_in) 
  eflag = eflag_in;

  vflag = vflag_in;



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

  else evflag = 0;

  ev_init(eflag,vflag,0);



  // reallocate per-atom arrays if necessary

src/MOLECULE/dihedral_charmm.cpp

+1 −2
Original line number Diff line number Diff line
@@ -76,8 +76,7 @@ void DihedralCharmm::compute(int eflag, int vflag) 
  double forcecoul,forcelj,fpair,ecoul,evdwl;



  edihedral = evdwl = ecoul = 0.0;

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

  else evflag = 0;

  ev_init(eflag,vflag);



  // insure pair->ev_tally() will use 1-4 virial contribution

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