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git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@1442 f3b2605a-c512-4ea7-a41b-209d697bcdaa

This commit is contained in:
sjplimp 2008-01-31 18:10:42 +00:00
parent 8af52b222d
commit cb9a18983e
7 changed files with 21 additions and 7 deletions
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4
src/MOLECULE/dihedral_charmm.cpp
View File

@ -147,9 +147,11 @@ void DihedralCharmm::compute(int eflag, int vflag)
int me; int me;
MPI_Comm_rank(world,&me); MPI_Comm_rank(world,&me);
if (screen) { if (screen) {
fprintf(screen,"Dihedral problem: %d %d %d %d %d %d\n", char str[128];
sprintf(str,"Dihedral problem: %d %d %d %d %d %d\n",
me,update->ntimestep, me,update->ntimestep,
atom->tag[i1],atom->tag[i2],atom->tag[i3],atom->tag[i4]); atom->tag[i1],atom->tag[i2],atom->tag[i3],atom->tag[i4]);
error->warning(str);
fprintf(screen," 1st atom: %d %g %g %g\n", fprintf(screen," 1st atom: %d %g %g %g\n",
me,x[i1][0],x[i1][1],x[i1][2]); me,x[i1][0],x[i1][1],x[i1][2]);
fprintf(screen," 2nd atom: %d %g %g %g\n", fprintf(screen," 2nd atom: %d %g %g %g\n",

4
src/MOLECULE/dihedral_harmonic.cpp
View File

@ -136,9 +136,11 @@ void DihedralHarmonic::compute(int eflag, int vflag)
int me; int me;
MPI_Comm_rank(world,&me); MPI_Comm_rank(world,&me);
if (screen) { if (screen) {
fprintf(screen,"Dihedral problem: %d %d %d %d %d %d\n", char str[128];
sprintf(str,"Dihedral problem: %d %d %d %d %d %d\n",
me,update->ntimestep, me,update->ntimestep,
atom->tag[i1],atom->tag[i2],atom->tag[i3],atom->tag[i4]); atom->tag[i1],atom->tag[i2],atom->tag[i3],atom->tag[i4]);
error->warning(str);
fprintf(screen," 1st atom: %d %g %g %g\n", fprintf(screen," 1st atom: %d %g %g %g\n",
me,x[i1][0],x[i1][1],x[i1][2]); me,x[i1][0],x[i1][1],x[i1][2]);
fprintf(screen," 2nd atom: %d %g %g %g\n", fprintf(screen," 2nd atom: %d %g %g %g\n",

4
src/MOLECULE/dihedral_helix.cpp
View File

@ -168,9 +168,11 @@ void DihedralHelix::compute(int eflag, int vflag)
int me; int me;
MPI_Comm_rank(world,&me); MPI_Comm_rank(world,&me);
if (screen) { if (screen) {
fprintf(screen,"Dihedral problem: %d %d %d %d %d %d\n", char str[128];
sprintf(str,"Dihedral problem: %d %d %d %d %d %d\n",
me,update->ntimestep, me,update->ntimestep,
atom->tag[i1],atom->tag[i2],atom->tag[i3],atom->tag[i4]); atom->tag[i1],atom->tag[i2],atom->tag[i3],atom->tag[i4]);
error->warning(str);
fprintf(screen," 1st atom: %d %g %g %g\n", fprintf(screen," 1st atom: %d %g %g %g\n",
me,x[i1][0],x[i1][1],x[i1][2]); me,x[i1][0],x[i1][1],x[i1][2]);
fprintf(screen," 2nd atom: %d %g %g %g\n", fprintf(screen," 2nd atom: %d %g %g %g\n",

4
src/MOLECULE/dihedral_multi_harmonic.cpp
View File

@ -159,9 +159,11 @@ void DihedralMultiHarmonic::compute(int eflag, int vflag)
if (c > 1.0 + TOLERANCE || c < (-1.0 - TOLERANCE)) { if (c > 1.0 + TOLERANCE || c < (-1.0 - TOLERANCE)) {
if (screen) { if (screen) {
fprintf(screen,"Dihedral problem: %d %d %d %d %d %d\n", char str[128];
sprintf(str,"Dihedral problem: %d %d %d %d %d %d\n",
comm->me,update->ntimestep, comm->me,update->ntimestep,
atom->tag[i1],atom->tag[i2],atom->tag[i3],atom->tag[i4]); atom->tag[i1],atom->tag[i2],atom->tag[i3],atom->tag[i4]);
error->warning(str);
fprintf(screen," 1st atom: %d %g %g %g\n", fprintf(screen," 1st atom: %d %g %g %g\n",
comm->me,x[i1][0],x[i1][1],x[i1][2]); comm->me,x[i1][0],x[i1][1],x[i1][2]);
fprintf(screen," 2nd atom: %d %g %g %g\n", fprintf(screen," 2nd atom: %d %g %g %g\n",

4
src/MOLECULE/dihedral_opls.cpp
View File

@ -165,9 +165,11 @@ void DihedralOPLS::compute(int eflag, int vflag)
if (c > 1.0 + TOLERANCE || c < (-1.0 - TOLERANCE)) { if (c > 1.0 + TOLERANCE || c < (-1.0 - TOLERANCE)) {
if (screen) { if (screen) {
fprintf(screen,"Dihedral problem: %d %d %d %d %d %d\n", char str[128];
sprintf(str,"Dihedral problem: %d %d %d %d %d %d\n",
comm->me,update->ntimestep, comm->me,update->ntimestep,
atom->tag[i1],atom->tag[i2],atom->tag[i3],atom->tag[i4]); atom->tag[i1],atom->tag[i2],atom->tag[i3],atom->tag[i4]);
error->warning(str);
fprintf(screen," 1st atom: %d %g %g %g\n", fprintf(screen," 1st atom: %d %g %g %g\n",
comm->me,x[i1][0],x[i1][1],x[i1][2]); comm->me,x[i1][0],x[i1][1],x[i1][2]);
fprintf(screen," 2nd atom: %d %g %g %g\n", fprintf(screen," 2nd atom: %d %g %g %g\n",

4
src/MOLECULE/improper_cvff.cpp
View File

@ -150,9 +150,11 @@ void ImproperCvff::compute(int eflag, int vflag)
int me; int me;
MPI_Comm_rank(world,&me); MPI_Comm_rank(world,&me);
if (screen) { if (screen) {
fprintf(screen,"Improper problem: %d %d %d %d %d %d\n", char str[128];
sprintf(str,"Improper problem: %d %d %d %d %d %d\n",
me,update->ntimestep, me,update->ntimestep,
atom->tag[i1],atom->tag[i2],atom->tag[i3],atom->tag[i4]); atom->tag[i1],atom->tag[i2],atom->tag[i3],atom->tag[i4]);
error->warning(str);
fprintf(screen," 1st atom: %d %g %g %g\n", fprintf(screen," 1st atom: %d %g %g %g\n",
me,x[i1][0],x[i1][1],x[i1][2]); me,x[i1][0],x[i1][1],x[i1][2]);
fprintf(screen," 2nd atom: %d %g %g %g\n", fprintf(screen," 2nd atom: %d %g %g %g\n",

4
src/MOLECULE/improper_harmonic.cpp
View File

@ -121,9 +121,11 @@ void ImproperHarmonic::compute(int eflag, int vflag)
int me; int me;
MPI_Comm_rank(world,&me); MPI_Comm_rank(world,&me);
if (screen) { if (screen) {
fprintf(screen,"Improper problem: %d %d %d %d %d %d\n", char str[128];
sprintf(str,"Improper problem: %d %d %d %d %d %d\n",
me,update->ntimestep, me,update->ntimestep,
atom->tag[i1],atom->tag[i2],atom->tag[i3],atom->tag[i4]); atom->tag[i1],atom->tag[i2],atom->tag[i3],atom->tag[i4]);
error->warning(str);
fprintf(screen," 1st atom: %d %g %g %g\n", fprintf(screen," 1st atom: %d %g %g %g\n",
me,x[i1][0],x[i1][1],x[i1][2]); me,x[i1][0],x[i1][1],x[i1][2]);
fprintf(screen," 2nd atom: %d %g %g %g\n", fprintf(screen," 2nd atom: %d %g %g %g\n",