git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@4515 f3b2605a-c512-4ea7-a41b-209d697bcdaa

This commit is contained in:
sjplimp 2010-08-19 16:36:55 +00:00
parent 45e8600b0d
commit 92209c7adf
4 changed files with 14 additions and 0 deletions

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@ -312,6 +312,8 @@ void Respa::setup()
{
if (comm->me == 0 && screen) fprintf(screen,"Setting up run ...\n");
update->setupflag = 1;
// setup domain, communication and neighboring
// acquire ghosts
// build neighbor lists
@ -362,6 +364,7 @@ void Respa::setup()
modify->setup(vflag);
sum_flevel_f();
output->setup(1);
update->setupflag = 0;
}
/* ----------------------------------------------------------------------
@ -372,6 +375,8 @@ void Respa::setup()
void Respa::setup_minimal(int flag)
{
update->setupflag = 1;
// setup domain, communication and neighboring
// acquire ghosts
// build neighbor lists
@ -421,6 +426,7 @@ void Respa::setup_minimal(int flag)
modify->setup(vflag);
sum_flevel_f();
update->setupflag = 0;
}
/* ----------------------------------------------------------------------

View File

@ -42,6 +42,7 @@ Update::Update(LAMMPS *lmp) : Pointers(lmp)
whichflag = 0;
firststep = laststep = 0;
beginstep = endstep = 0;
setupflag = 0;
restrict_output = 0;

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@ -30,6 +30,7 @@ class Update : protected Pointers {
int first_update; // 0 before initial update, 1 after
int max_eval; // max force evaluations for minimizer
int restrict_output; // 1 if output should not write dump/restart
int setupflag; // set when setup() is computing forces
int eflag_global,eflag_atom; // timestep global/peratom eng is tallied on
int vflag_global,vflag_atom; // ditto for virial

View File

@ -81,6 +81,8 @@ void Verlet::setup()
{
if (comm->me == 0 && screen) fprintf(screen,"Setting up run ...\n");
update->setupflag = 1;
// setup domain, communication and neighboring
// acquire ghosts
// build neighbor lists
@ -122,6 +124,7 @@ void Verlet::setup()
modify->setup(vflag);
output->setup(1);
update->setupflag = 0;
}
/* ----------------------------------------------------------------------
@ -132,6 +135,8 @@ void Verlet::setup()
void Verlet::setup_minimal(int flag)
{
update->setupflag = 1;
// setup domain, communication and neighboring
// acquire ghosts
// build neighbor lists
@ -172,6 +177,7 @@ void Verlet::setup_minimal(int flag)
if (force->newton) comm->reverse_comm();
modify->setup(vflag);
update->setupflag = 0;
}
/* ----------------------------------------------------------------------