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git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@12208 f3b2605a-c512-4ea7-a41b-209d697bcdaa

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This commit is contained in:
sjplimp
2014-07-28 20:13:44 +00:00
parent 4455b66003
commit 65a76deb45
8 changed files with 72 additions and 18 deletions
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31
src/GRANULAR/fix_pour.cpp
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@ -37,10 +37,11 @@ using namespace LAMMPS_NS;
using namespace FixConst;
using namespace MathConst;
#define EPSILON 0.001
enum{ATOM,MOLECULE};
enum{ONE,RANGE,POLY};
enum{LAYOUT_UNIFORM,LAYOUT_NONUNIFORM,LAYOUT_TILED}; // several files
#define EPSILON 0.001
/* ---------------------------------------------------------------------- */
@ -598,13 +599,25 @@ void FixPour::pre_exchange()
if (newcoord[0] >= sublo[0] && newcoord[0] < subhi[0] &&
newcoord[1] >= sublo[1] && newcoord[1] < subhi[1] &&
newcoord[2] >= sublo[2] && newcoord[2] < subhi[2]) flag = 1;
else if (dimension == 3 && newcoord[2] >= domain->boxhi[2] &&
comm->myloc[2] == comm->procgrid[2]-1 &&
newcoord[0] >= sublo[0] && newcoord[0] < subhi[0] &&
newcoord[1] >= sublo[1] && newcoord[1] < subhi[1]) flag = 1;
else if (dimension == 2 && newcoord[1] >= domain->boxhi[1] &&
comm->myloc[1] == comm->procgrid[1]-1 &&
newcoord[0] >= sublo[0] && newcoord[0] < subhi[0]) flag = 1;
else if (dimension == 3 && newcoord[2] >= domain->boxhi[2]) {
if (comm->layout != LAYOUT_TILED) {
if (comm->myloc[2] == comm->procgrid[2]-1 &&
newcoord[0] >= sublo[0] && newcoord[0] < subhi[0] &&
newcoord[1] >= sublo[1] && newcoord[1] < subhi[1]) flag = 1;
} else {
if (comm->mysplit[2][1] == 1.0 &&
newcoord[0] >= sublo[0] && newcoord[0] < subhi[0] &&
newcoord[1] >= sublo[1] && newcoord[1] < subhi[1]) flag = 1;
}
} else if (dimension == 2 && newcoord[1] >= domain->boxhi[1]) {
if (comm->layout != LAYOUT_TILED) {
if (comm->myloc[1] == comm->procgrid[1]-1 &&
newcoord[0] >= sublo[0] && newcoord[0] < subhi[0]) flag = 1;
} else {
if (comm->mysplit[1][1] == 1.0 &&
newcoord[0] >= sublo[0] && newcoord[0] < subhi[0]) flag = 1;
}
}
if (flag) {
if (mode == ATOM) atom->avec->create_atom(ntype,coords[m]);

3
src/KSPACE/msm.cpp
View File

@ -148,6 +148,9 @@ void MSM::init()
triclinic_check();
if (domain->dimension == 2)
error->all(FLERR,"Cannot (yet) use MSM with 2d simulation");
if (comm->style != 0)
error->universe_all(FLERR,"MSM can only currently be used with "
"comm_style brick");
if (!atom->q_flag) error->all(FLERR,"Kspace style requires atom attribute q");

3
src/KSPACE/pppm.cpp
View File

@ -183,6 +183,9 @@ void PPPM::init()
"slab correction");
if (domain->dimension == 2) error->all(FLERR,
"Cannot use PPPM with 2d simulation");
if (comm->style != 0)
error->universe_all(FLERR,"PPPM can only currently be used with "
"comm_style brick");
if (!atom->q_flag) error->all(FLERR,"Kspace style requires atom attribute q");

3
src/KSPACE/pppm_disp.cpp
View File

@ -213,6 +213,9 @@ void PPPMDisp::init()
triclinic_check();
if (domain->dimension == 2)
error->all(FLERR,"Cannot use PPPMDisp with 2d simulation");
if (comm->style != 0)
error->universe_all(FLERR,"PPPMDisp can only currently be used with "
"comm_style brick");
if (slabflag == 0 && domain->nonperiodic > 0)
error->all(FLERR,"Cannot use nonperiodic boundaries with PPPMDisp");

27
src/MISC/fix_deposit.cpp
View File

@ -37,6 +37,7 @@ using namespace FixConst;
using namespace MathConst;
enum{ATOM,MOLECULE};
enum{LAYOUT_UNIFORM,LAYOUT_NONUNIFORM,LAYOUT_TILED}; // several files
#define EPSILON 1.0e6
@ -452,13 +453,25 @@ void FixDeposit::pre_exchange()
if (newcoord[0] >= sublo[0] && newcoord[0] < subhi[0] &&
newcoord[1] >= sublo[1] && newcoord[1] < subhi[1] &&
newcoord[2] >= sublo[2] && newcoord[2] < subhi[2]) flag = 1;
else if (dimension == 3 && newcoord[2] >= domain->boxhi[2] &&
comm->myloc[2] == comm->procgrid[2]-1 &&
newcoord[0] >= sublo[0] && newcoord[0] < subhi[0] &&
newcoord[1] >= sublo[1] && newcoord[1] < subhi[1]) flag = 1;
else if (dimension == 2 && newcoord[1] >= domain->boxhi[1] &&
comm->myloc[1] == comm->procgrid[1]-1 &&
newcoord[0] >= sublo[0] && newcoord[0] < subhi[0]) flag = 1;
else if (dimension == 3 && newcoord[2] >= domain->boxhi[2]) {
if (comm->layout != LAYOUT_TILED) {
if (comm->myloc[2] == comm->procgrid[2]-1 &&
newcoord[0] >= sublo[0] && newcoord[0] < subhi[0] &&
newcoord[1] >= sublo[1] && newcoord[1] < subhi[1]) flag = 1;
} else {
if (comm->mysplit[2][1] == 1.0 &&
newcoord[0] >= sublo[0] && newcoord[0] < subhi[0] &&
newcoord[1] >= sublo[1] && newcoord[1] < subhi[1]) flag = 1;
}
} else if (dimension == 2 && newcoord[1] >= domain->boxhi[1]) {
if (comm->layout != LAYOUT_TILED) {
if (comm->myloc[1] == comm->procgrid[1]-1 &&
newcoord[0] >= sublo[0] && newcoord[0] < subhi[0]) flag = 1;
} else {
if (comm->mysplit[1][1] == 1.0 &&
newcoord[0] >= sublo[0] && newcoord[0] < subhi[0]) flag = 1;
}
}
if (flag) {
if (mode == ATOM) atom->avec->create_atom(ntype,coords[m]);

6
src/REPLICA/verlet_split.cpp
View File

@ -52,6 +52,9 @@ VerletSplit::VerletSplit(LAMMPS *lmp, int narg, char **arg) :
if (universe->procs_per_world[0] % universe->procs_per_world[1])
error->universe_all(FLERR,"Verlet/split requires Rspace partition "
"size be multiple of Kspace partition size");
if (comm->style != 0)
error->universe_all(FLERR,"Verlet/split can only currently be used with "
"comm_style brick");
// master = 1 for Rspace procs, 0 for Kspace procs
@ -214,6 +217,9 @@ VerletSplit::~VerletSplit()
void VerletSplit::init()
{
if (comm->style != 0)
error->universe_all(FLERR,"Verlet/split can only currently be used with "
"comm_style brick");
if (!force->kspace && comm->me == 0)
error->warning(FLERR,"No Kspace calculation with verlet/split");

12
src/SHOCK/fix_append_atoms.cpp
View File

@ -29,6 +29,8 @@
using namespace LAMMPS_NS;
using namespace FixConst;
enum{LAYOUT_UNIFORM,LAYOUT_NONUNIFORM,LAYOUT_TILED}; // several files
#define BIG 1.0e30
#define EPSILON 1.0e-6
@ -410,7 +412,15 @@ void FixAppendAtoms::pre_exchange()
if (ntimestep % freq == 0) {
if (spatflag==1) if (get_spatial()==0) return;
if (comm->myloc[2] == comm->procgrid[2]-1) {
int addflag = 0;
if (comm->layout != LAYOUT_TILED) {
if (comm->myloc[2] == comm->procgrid[2]-1) addflag = 1;
} else {
if (comm->mysplit[2][1] == 1.0) addflag = 1;
}
if (addflag) {
double bboxlo[3],bboxhi[3];
bboxlo[0] = domain->sublo[0]; bboxhi[0] = domain->subhi[0];

5
src/SRD/fix_srd.cpp
View File

@ -334,9 +334,12 @@ void FixSRD::init()
if (bigexist && comm->ghost_velocity == 0)
error->all(FLERR,"Fix srd requires ghost atoms store velocity");
if (bigexist && collidestyle == NOSLIP && !atom->torque_flag)
error->all(FLERR,"Fix SRD no-slip requires atom attribute torque");
error->all(FLERR,"Fix srd no-slip requires atom attribute torque");
if (initflag && update->dt != dt_big)
error->all(FLERR,"Cannot change timestep once fix srd is setup");
if (comm->style != 0)
error->universe_all(FLERR,"Fix srd can only currently be used with "
"comm_style brick");
// orthogonal vs triclinic simulation box
// could be static or shearing box