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git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@13931 f3b2605a-c512-4ea7-a41b-209d697bcdaa

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This commit is contained in:
sjplimp
2015-08-21 22:55:12 +00:00
parent 63534501c2
commit 3841dd58ca
35 changed files with 140 additions and 81 deletions
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54
src/info.cpp
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@ -65,6 +65,7 @@ enum {COMPUTES=1<<0,
TIME=1<<6,
VARIABLES=1<<7,
SYSTEM=1<<8,
COMM=1<<9,
ALL=~0};
}
@ -74,6 +75,9 @@ static const char *varstyles[] = {
static const char *mapstyles[] = { "none", "array", "hash" };
static const char *commstyles[] = { "brick", "tiled" };
static const char *commlayout[] = { "uniform", "nonuniform", "irregular" };
static const char bstyles[] = "pfsm";
using namespace LAMMPS_NS;
@ -104,13 +108,18 @@ void Info::command(int narg, char **arg)
idx += 2;
} else if ((idx+2 < narg) && (strncmp(arg[idx],"out",3) == 0)
&& (strncmp(arg[idx+1],"append",3) == 0)) {
if ((out != screen) && (out != logfile)) fclose(out);
out = fopen(arg[idx+2],"a");
idx += 3;
} else if ((idx+2 < narg) && (strncmp(arg[idx],"out",3) == 0)
&& (strncmp(arg[idx+1],"overwrite",3) == 0)) {
if ((out != screen) && (out != logfile)) fclose(out);
out = fopen(arg[idx+2],"w");
idx += 3;
} else if (strncmp(arg[idx],"computes",3) == 0) {
} else if (strncmp(arg[idx],"communication",4) == 0) {
flags |= COMM;
++idx;
} else if (strncmp(arg[idx],"computes",4) == 0) {
flags |= COMPUTES;
++idx;
} else if (strncmp(arg[idx],"dumps",3) == 0) {
@ -220,6 +229,20 @@ void Info::command(int narg, char **arg)
#endif
}
if (flags & COMM) {
int major,minor;
MPI_Get_version(&major,&minor);
fprintf(out,"\nCommunication information:\n");
fprintf(out,"MPI library level: MPI v%d.%d\n",major,minor);
fprintf(out,"Comm style = %s, Comm layout = %s\n",
commstyles[comm->style], commlayout[comm->layout]);
fprintf(out,"Nprocs = %d Nthreads = %d\n",
comm->nprocs, comm->nthreads);
fprintf(out,"Processor grid = %d x %d x %d\n",comm->procgrid[0],
comm->procgrid[1], comm->procgrid[2]);
}
if (flags & SYSTEM) {
fprintf(out,"\nSystem information:\n");
fprintf(out,"Units = %s\n",update->unit_style);
@ -230,32 +253,32 @@ void Info::command(int narg, char **arg)
msg = (atom->molecular == 2) ? "template" : "standard";
fprintf(out,"Molecule type = %s\n",msg);
}
fprintf(out,"Atoms: " BIGINT_FORMAT ", types: %d, style: %s\n",
fprintf(out,"Atoms = " BIGINT_FORMAT ", types = %d, style = %s\n",
atom->natoms, atom->ntypes, force->pair_style);
if (atom->molecular > 0) {
const char *msg;
msg = force->bond_style ? force->bond_style : "none";
fprintf(out,"Bonds: " BIGINT_FORMAT ", types: %d, style: %s\n",
fprintf(out,"Bonds = " BIGINT_FORMAT ", types = %d, style = %s\n",
atom->nbonds, atom->nbondtypes, msg);
msg = force->angle_style ? force->angle_style : "none";
fprintf(out,"Angles: " BIGINT_FORMAT ", types: %d, style: %s\n",
fprintf(out,"Angles = " BIGINT_FORMAT ", types = %d, style = %s\n",
atom->nangles, atom->nangletypes, msg);
msg = force->dihedral_style ? force->dihedral_style : "none";
fprintf(out,"Dihedrals: " BIGINT_FORMAT ", types: %d, style: %s\n",
fprintf(out,"Dihedrals = " BIGINT_FORMAT ", types = %d, style = %s\n",
atom->ndihedrals, atom->ndihedraltypes, msg);
msg = force->improper_style ? force->improper_style : "none";
fprintf(out,"Impropers: " BIGINT_FORMAT ", types: %d, style: %s\n",
fprintf(out,"Impropers = " BIGINT_FORMAT ", types = %d, style = %s\n",
atom->nimpropers, atom->nimpropertypes, msg);
const double * const special_lj = force->special_lj;
const double * const special_coul = force->special_coul;
fprintf(out,"Special bond factors lj: %-10g %-10g %-10g\n"
"Special bond factors coul: %-10g %-10g %-10g\n",
fprintf(out,"Special bond factors lj = %-10g %-10g %-10g\n"
"Special bond factors coul = %-10g %-10g %-10g\n",
special_lj[1],special_lj[2],special_lj[3],
special_coul[1],special_coul[2],special_coul[3]);
}
@ -264,7 +287,8 @@ void Info::command(int narg, char **arg)
force->kspace ? force->kspace_style : "none");
if (domain->box_exist) {
fprintf(out,"\n%s box: (%g x %g %g)\n",
fprintf(out,"\nDimensions = %d\n",domain->dimension);
fprintf(out,"%s box = %g x %g x %g\n",
domain->triclinic ? "Triclinic" : "Orthogonal",
domain->xprd, domain->yprd, domain->zprd);
fprintf(out,"Boundaries = %c,%c %c,%c %c,%c\n",
@ -298,7 +322,7 @@ void Info::command(int narg, char **arg)
Region **regs = domain->regions;
fprintf(out,"\nRegion information:\n");
for (int i=0; i < nreg; ++i) {
fprintf(out,"Region[%3d]: %s, style: %s, side: %s\n",
fprintf(out,"Region[%3d]: %s, style = %s, side = %s\n",
i, regs[i]->id, regs[i]->style,
regs[i]->interior ? "in" : "out");
}
@ -310,7 +334,7 @@ void Info::command(int narg, char **arg)
char **names = group->names;
fprintf(out,"\nCompute information:\n");
for (int i=0; i < ncompute; ++i) {
fprintf(out,"Compute[%3d]: %s, style: %s, group: %s\n",
fprintf(out,"Compute[%3d]: %s, style = %s, group = %s\n",
i, compute[i]->id, compute[i]->style,
names[compute[i]->igroup]);
}
@ -324,13 +348,13 @@ void Info::command(int narg, char **arg)
char **names = group->names;
fprintf(out,"\nDump information:\n");
for (int i=0; i < ndump; ++i) {
fprintf(out,"Dump[%3d]: %s, file: %s, style: %s, group: %s, ",
fprintf(out,"Dump[%3d]: %s, file = %s, style = %s, group = %s, ",
i, dump[i]->id, dump[i]->filename,
dump[i]->style, names[dump[i]->igroup]);
if (nevery[i]) {
fprintf(out,"every: %d\n", nevery[i]);
fprintf(out,"every = %d\n", nevery[i]);
} else {
fprintf(out,"every: %s\n", vnames[i]);
fprintf(out,"every = %s\n", vnames[i]);
}
}
}
@ -341,7 +365,7 @@ void Info::command(int narg, char **arg)
char **names = group->names;
fprintf(out,"\nFix information:\n");
for (int i=0; i < nfix; ++i) {
fprintf(out,"Fix[%3d]: %s, style: %s, group: %s\n",
fprintf(out,"Fix[%3d]: %s, style = %s, group = %s\n",
i, fix[i]->id, fix[i]->style, names[fix[i]->igroup]);
}
}