Unverified Commit feb9f29f authored by Steve Plimpton's avatar Steve Plimpton Committed by GitHub
Browse files

Merge pull request #812 from akohlmey/correct-integrate-setup 

Make default argument for pure method Integrate::setup() explicit
parents bfdf464e 65acd233

src/KOKKOS/verlet_kokkos.h

+1 −1
Original line number Diff line number Diff line
@@ -31,7 +31,7 @@ class VerletKokkos : public Verlet { 
 public:

  VerletKokkos(class LAMMPS *, int, char **);

  ~VerletKokkos() {}

  void setup(int flag=1);

  void setup(int);

  void setup_minimal(int);

  void run(int);

src/REPLICA/prd.cpp

+3 −3
Original line number Diff line number Diff line
@@ -293,7 +293,7 @@ void PRD::command(int narg, char **arg) 


  update->whichflag = 1;

  lmp->init();

  update->integrate->setup();

  update->integrate->setup(1);



  if (temp_flag == 0) {

    if (universe->iworld == 0) temp_dephase = temperature->compute_scalar();
@@ -390,7 +390,7 @@ void PRD::command(int narg, char **arg) 


    update->whichflag = 1;

    lmp->init();

    update->integrate->setup();

    update->integrate->setup(1);



    timer->barrier_start();
@@ -545,7 +545,7 @@ void PRD::dynamics(int nsteps, double &time_category) 
  update->nsteps = nsteps;



  lmp->init();

  update->integrate->setup();

  update->integrate->setup(1);

  // this may be needed if don't do full init

  //modify->addstep_compute_all(update->ntimestep);

  bigint ncalls = neighbor->ncalls;

src/REPLICA/tad.cpp

+3 −3
Original line number Diff line number Diff line
@@ -264,7 +264,7 @@ void TAD::command(int narg, char **arg) 


  update->whichflag = 1;

  lmp->init();

  update->integrate->setup();

  update->integrate->setup(1);



  // main loop: look for events until out of time

  // (1) dynamics, store state, quench, check event, restore state
@@ -342,7 +342,7 @@ void TAD::command(int narg, char **arg) 


      update->whichflag = 1;

      lmp->init();

      update->integrate->setup();

      update->integrate->setup(1);



    // write restart file of hot coords
@@ -448,7 +448,7 @@ void TAD::dynamics() 
  update->nsteps = t_event;



  lmp->init();

  update->integrate->setup();

  update->integrate->setup(1);

  // this may be needed if don't do full init

  //modify->addstep_compute_all(update->ntimestep);

  int ncalls = neighbor->ncalls;

src/REPLICA/temper.cpp

+1 −1
Original line number Diff line number Diff line
@@ -212,7 +212,7 @@ void Temper::command(int narg, char **arg) 
  if (me_universe == 0 && universe->uscreen)

    fprintf(universe->uscreen,"Setting up tempering ...\n");



  update->integrate->setup();

  update->integrate->setup(1);



  if (me_universe == 0) {

    if (universe->uscreen) {

src/REPLICA/verlet_split.cpp

+2 −2
Original line number Diff line number Diff line
@@ -239,13 +239,13 @@ void VerletSplit::init() 
   servant partition only sets up KSpace calculation

------------------------------------------------------------------------- */



void VerletSplit::setup()

void VerletSplit::setup(int flag)

{

  if (comm->me == 0 && screen)

    fprintf(screen,"Setting up Verlet/split run ...\n");



  if (!master) force->kspace->setup();

  else Verlet::setup();

  else Verlet::setup(flag);

}



/* ----------------------------------------------------------------------

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