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git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@468 f3b2605a-c512-4ea7-a41b-209d697bcdaa

This commit is contained in:
sjplimp 2007-04-10 14:32:28 +00:00
parent 7d192cdafa
commit deafd3f7b1
2 changed files with 7 additions and 8 deletions
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9
src/comm.h
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@ -86,11 +86,11 @@ class Comm : protected Pointers {
int sendmax; // # of doubles in largest send message
int *proc_send; // procs to send to
int *length_send; // # of doubles to send to each proc
int *datum_send; // # of datums to send to each proc
int *index_send; // list of datums to send to each proc
int *num_send; // # of datums to send to each proc
int *index_send; // list of which datums to send to each proc
int *offset_send; // where each datum starts in send buffer
int *proc_from; // procs to recv from
int *length_from; // # of doubles to recv from each proc
int *proc_recv; // procs to recv from
int *length_recv; // # of doubles to recv from each proc
MPI_Request *request; // MPI requests for posted recvs
MPI_Status *status; // MPI statuses for WaitAll
};
@ -111,6 +111,7 @@ class Comm : protected Pointers {
struct Plan *irregular_create(int, int *, int *, int *);
void irregular_perform(Plan *, double *, int *, double *);
void irregular_destroy(Plan *);
int irregular_lookup(double *);
};
}

6
src/domain.cpp
View File

@ -116,14 +116,12 @@ void Domain::set_initial_box()
if (yz != 0.0 && (!yperiodic || !zperiodic))
error->all("Triclinic box must be periodic in skewed dimensions");
/*
if (fabs(xy/(boxhi[1]-boxlo[1])) > 0.5)
error->all("Triclinic box skew is too large");
if (fabs(xz/(boxhi[2]-boxlo[2])) > 0.5)
error->all("Triclinic box skew is too large");
if (fabs(yz/(boxhi[2]-boxlo[2])) > 0.5)
error->all("Triclinic box skew is too large");
*/
}
// adjust box lo/hi for shrink-wrapped dims
@ -225,7 +223,7 @@ void Domain::set_local_box()
int *myloc = comm->myloc;
int *procgrid = comm->procgrid;
if (domain->triclinic == 0) {
if (triclinic == 0) {
sublo[0] = boxlo[0] + myloc[0] * xprd / procgrid[0];
if (myloc[0] < procgrid[0]-1)
subhi[0] = boxlo[0] + (myloc[0]+1) * xprd / procgrid[0];
@ -748,7 +746,7 @@ void Domain::print_box(char *str)
{
if (comm->me == 0) {
if (screen) {
if (domain->triclinic == 0)
if (triclinic == 0)
fprintf(screen,"%sorthogonal box = (%g %g %g) to (%g %g %g)\n",
str,boxlo[0],boxlo[1],boxlo[2],boxhi[0],boxhi[1],boxhi[2]);
else {