ICODE-ADC/lammps
4
0
Fork 0
Code Issues Pull Requests Actions Packages Projects Releases Wiki Activity

git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@13937 f3b2605a-c512-4ea7-a41b-209d697bcdaa

Browse Source
This commit is contained in:
sjplimp
2015-08-28 20:00:56 +00:00
parent 962dd0da74
commit ce59e32d1c
189 changed files with 1526 additions and 587 deletions
Download Patch File Download Diff File Expand all files Collapse all files

26
src/REPLICA/verlet_split.cpp
View File

@ -279,7 +279,7 @@ void VerletSplit::run(int n)
MPI_Barrier(universe->uworld);
timer->init();
timer->barrier_start(TIME_LOOP);
timer->barrier_start();
// setup initial Rspace <-> Kspace comm params
@ -325,7 +325,7 @@ void VerletSplit::run(int n)
if (nflag == 0) {
timer->stamp();
comm->forward_comm();
timer->stamp(TIME_COMM);
timer->stamp(Timer::COMM);
} else {
if (n_pre_exchange) modify->pre_exchange();
if (triclinic) domain->x2lamda(atom->nlocal);
@ -340,10 +340,10 @@ void VerletSplit::run(int n)
if (sortflag && ntimestep >= atom->nextsort) atom->sort();
comm->borders();
if (triclinic) domain->lamda2x(atom->nlocal+atom->nghost);
timer->stamp(TIME_COMM);
timer->stamp(Timer::COMM);
if (n_pre_neighbor) modify->pre_neighbor();
neighbor->build();
timer->stamp(TIME_NEIGHBOR);
timer->stamp(Timer::NEIGH);
}
}
@ -363,7 +363,7 @@ void VerletSplit::run(int n)
timer->stamp();
if (force->pair) {
force->pair->compute(eflag,vflag);
timer->stamp(TIME_PAIR);
timer->stamp(Timer::PAIR);
}
if (atom->molecular) {
@ -371,12 +371,12 @@ void VerletSplit::run(int n)
if (force->angle) force->angle->compute(eflag,vflag);
if (force->dihedral) force->dihedral->compute(eflag,vflag);
if (force->improper) force->improper->compute(eflag,vflag);
timer->stamp(TIME_BOND);
timer->stamp(Timer::BOND);
}
if (force->newton) {
comm->reverse_comm();
timer->stamp(TIME_COMM);
timer->stamp(Timer::COMM);
}
} else {
@ -388,14 +388,14 @@ void VerletSplit::run(int n)
if (force->kspace) {
timer->stamp();
force->kspace->compute(eflag,vflag);
timer->stamp(TIME_KSPACE);
timer->stamp(Timer::KSPACE);
}
// TIP4P PPPM puts forces on ghost atoms, so must reverse_comm()
if (tip4p_flag && force->newton) {
comm->reverse_comm();
timer->stamp(TIME_COMM);
timer->stamp(Timer::COMM);
}
}
@ -407,14 +407,16 @@ void VerletSplit::run(int n)
// all output
if (master) {
timer->stamp();
if (n_post_force) modify->post_force(vflag);
modify->final_integrate();
if (n_end_of_step) modify->end_of_step();
timer->stamp(Timer::MODIFY);
if (ntimestep == output->next) {
timer->stamp();
output->write(ntimestep);
timer->stamp(TIME_OUTPUT);
timer->stamp(Timer::OUTPUT);
}
}
}
@ -486,7 +488,7 @@ void VerletSplit::rk_setup()
atom->map_clear();
comm->borders();
if (triclinic) domain->lamda2x(atom->nlocal+atom->nghost);
timer->stamp(TIME_COMM);
timer->stamp(Timer::COMM);
}
}
}
@ -535,7 +537,7 @@ void VerletSplit::r2k_comm()
if (tip4p_flag && !master) {
timer->stamp();
comm->forward_comm();
timer->stamp(TIME_COMM);
timer->stamp(Timer::COMM);
}
}