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git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@5465 f3b2605a-c512-4ea7-a41b-209d697bcdaa

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This commit is contained in:
sjplimp
2011-01-04 20:07:43 +00:00
parent b414a4a22a
commit 3333f6a924
5 changed files with 104 additions and 93 deletions
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62
src/delete_bonds.cpp
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@ -339,30 +339,32 @@ void DeleteBonds::command(int narg, char **arg)
if (remove_flag) {
if (atom->avec->bonds_allow) {
int nbonds = 0;
bigint nbonds = 0;
for (i = 0; i < nlocal; i++) nbonds += atom->num_bond[i];
MPI_Allreduce(&nbonds,&atom->nbonds,1,MPI_INT,MPI_SUM,world);
MPI_Allreduce(&nbonds,&atom->nbonds,1,MPI_UNSIGNED_LONG,MPI_SUM,world);
if (force->newton_bond == 0) atom->nbonds /= 2;
}
if (atom->avec->angles_allow) {
int nangles = 0;
bigint nangles = 0;
for (i = 0; i < nlocal; i++) nangles += atom->num_angle[i];
MPI_Allreduce(&nangles,&atom->nangles,1,MPI_INT,MPI_SUM,world);
MPI_Allreduce(&nangles,&atom->nangles,1,MPI_UNSIGNED_LONG,MPI_SUM,world);
if (force->newton_bond == 0) atom->nangles /= 3;
}
if (atom->avec->dihedrals_allow) {
int ndihedrals = 0;
bigint ndihedrals = 0;
for (i = 0; i < nlocal; i++) ndihedrals += atom->num_dihedral[i];
MPI_Allreduce(&ndihedrals,&atom->ndihedrals,1,MPI_INT,MPI_SUM,world);
MPI_Allreduce(&ndihedrals,&atom->ndihedrals,
1,MPI_UNSIGNED_LONG,MPI_SUM,world);
if (force->newton_bond == 0) atom->ndihedrals /= 4;
}
if (atom->avec->impropers_allow) {
int nimpropers = 0;
bigint nimpropers = 0;
for (i = 0; i < nlocal; i++) nimpropers += atom->num_improper[i];
MPI_Allreduce(&nimpropers,&atom->nimpropers,1,MPI_INT,MPI_SUM,world);
MPI_Allreduce(&nimpropers,&atom->nimpropers,
1,MPI_UNSIGNED_LONG,MPI_SUM,world);
if (force->newton_bond == 0) atom->nimpropers /= 4;
}
@ -370,11 +372,11 @@ void DeleteBonds::command(int narg, char **arg)
// compute and print stats
int tmp;
int bond_on,bond_off;
int angle_on,angle_off;
int dihedral_on,dihedral_off;
int improper_on,improper_off;
bigint tmp;
bigint bond_on,bond_off;
bigint angle_on,angle_off;
bigint dihedral_on,dihedral_off;
bigint improper_on,improper_off;
if (atom->avec->bonds_allow) {
bond_on = bond_off = 0;
@ -382,9 +384,9 @@ void DeleteBonds::command(int narg, char **arg)
for (m = 0; m < atom->num_bond[i]; m++)
if (atom->bond_type[i][m] > 0) bond_on++;
else bond_off++;
MPI_Allreduce(&bond_on,&tmp,1,MPI_INT,MPI_SUM,world);
MPI_Allreduce(&bond_on,&tmp,1,MPI_UNSIGNED_LONG,MPI_SUM,world);
bond_on = tmp;
MPI_Allreduce(&bond_off,&tmp,1,MPI_INT,MPI_SUM,world);
MPI_Allreduce(&bond_off,&tmp,1,MPI_UNSIGNED_LONG,MPI_SUM,world);
bond_off = tmp;
if (force->newton_bond == 0) {
bond_on /= 2;
@ -398,9 +400,9 @@ void DeleteBonds::command(int narg, char **arg)
for (m = 0; m < atom->num_angle[i]; m++)
if (atom->angle_type[i][m] > 0) angle_on++;
else angle_off++;
MPI_Allreduce(&angle_on,&tmp,1,MPI_INT,MPI_SUM,world);
MPI_Allreduce(&angle_on,&tmp,1,MPI_UNSIGNED_LONG,MPI_SUM,world);
angle_on = tmp;
MPI_Allreduce(&angle_off,&tmp,1,MPI_INT,MPI_SUM,world);
MPI_Allreduce(&angle_off,&tmp,1,MPI_UNSIGNED_LONG,MPI_SUM,world);
angle_off = tmp;
if (force->newton_bond == 0) {
angle_on /= 3;
@ -414,9 +416,9 @@ void DeleteBonds::command(int narg, char **arg)
for (m = 0; m < atom->num_dihedral[i]; m++)
if (atom->dihedral_type[i][m] > 0) dihedral_on++;
else dihedral_off++;
MPI_Allreduce(&dihedral_on,&tmp,1,MPI_INT,MPI_SUM,world);
MPI_Allreduce(&dihedral_on,&tmp,1,MPI_UNSIGNED_LONG,MPI_SUM,world);
dihedral_on = tmp;
MPI_Allreduce(&dihedral_off,&tmp,1,MPI_INT,MPI_SUM,world);
MPI_Allreduce(&dihedral_off,&tmp,1,MPI_UNSIGNED_LONG,MPI_SUM,world);
dihedral_off = tmp;
if (force->newton_bond == 0) {
dihedral_on /= 4;
@ -430,9 +432,9 @@ void DeleteBonds::command(int narg, char **arg)
for (m = 0; m < atom->num_improper[i]; m++)
if (atom->improper_type[i][m] > 0) improper_on++;
else improper_off++;
MPI_Allreduce(&improper_on,&tmp,1,MPI_INT,MPI_SUM,world);
MPI_Allreduce(&improper_on,&tmp,1,MPI_UNSIGNED_LONG,MPI_SUM,world);
improper_on = tmp;
MPI_Allreduce(&improper_off,&tmp,1,MPI_INT,MPI_SUM,world);
MPI_Allreduce(&improper_off,&tmp,1,MPI_UNSIGNED_LONG,MPI_SUM,world);
improper_off = tmp;
if (force->newton_bond == 0) {
improper_on /= 4;
@ -443,30 +445,32 @@ void DeleteBonds::command(int narg, char **arg)
if (comm->me == 0) {
if (screen) {
if (atom->avec->bonds_allow)
fprintf(screen," %d total bonds, %d turned on, %d turned off\n",
fprintf(screen," %lu total bonds, %lu turned on, %lu turned off\n",
atom->nbonds,bond_on,bond_off);
if (atom->avec->angles_allow)
fprintf(screen," %d total angles, %d turned on, %d turned off\n",
fprintf(screen," %lu total angles, %lu turned on, %lu turned off\n",
atom->nangles,angle_on,angle_off);
if (atom->avec->dihedrals_allow)
fprintf(screen," %d total dihedrals, %d turned on, %d turned off\n",
fprintf(screen," %lu total dihedrals, %lu turned on, %lu turned off\n",
atom->ndihedrals,dihedral_on,dihedral_off);
if (atom->avec->impropers_allow)
fprintf(screen," %d total impropers, %d turned on, %d turned off\n",
fprintf(screen," %lu total impropers, %lu turned on, %lu turned off\n",
atom->nimpropers,improper_on,improper_off);
}
if (logfile) {
if (atom->avec->bonds_allow)
fprintf(logfile," %d total bonds, %d turned on, %d turned off\n",
fprintf(logfile," %lu total bonds, %lu turned on, %lu turned off\n",
atom->nbonds,bond_on,bond_off);
if (atom->avec->angles_allow)
fprintf(logfile," %d total angles, %d turned on, %d turned off\n",
fprintf(logfile," %lu total angles, %lu turned on, %lu turned off\n",
atom->nangles,angle_on,angle_off);
if (atom->avec->dihedrals_allow)
fprintf(logfile," %d total dihedrals, %d turned on, %d turned off\n",
fprintf(logfile," %lu total dihedrals, %lu turned on, "
"%lu turned off\n",
atom->ndihedrals,dihedral_on,dihedral_off);
if (atom->avec->impropers_allow)
fprintf(logfile," %d total impropers, %d turned on, %d turned off\n",
fprintf(logfile," %lu total impropers, %lu turned on, "
"%lu turned off\n",
atom->nimpropers,improper_on,improper_off);
}
}