forked from lijiext/lammps
git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@5547 f3b2605a-c512-4ea7-a41b-209d697bcdaa
This commit is contained in:
parent
353439c414
commit
d5b494397e
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@ -210,9 +210,9 @@ void DihedralClass2::compute(int eflag, int vflag)
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int me;
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MPI_Comm_rank(world,&me);
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if (screen) {
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char str[128],fstr[64];
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sprintf(fstr,"Dihedral problem: %%d %s %%d %%d %%d %%d",BIGINT_FORMAT);
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sprintf(str,fstr,me,update->ntimestep,
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char str[128];
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sprintf(str,"Dihedral problem: %d " BIGINT_FORMAT " %d %d %d %d",
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me,update->ntimestep,
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atom->tag[i1],atom->tag[i2],atom->tag[i3],atom->tag[i4]);
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error->warning(str,0);
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fprintf(screen," 1st atom: %d %g %g %g\n",
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@ -172,11 +172,9 @@ void FixQEQComb::post_force(int vflag)
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// charge-equilibration loop
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if (me == 0 && fp) {
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char fstr[64];
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sprintf(fstr,"Charge equilibration on step %s\n",BIGINT_FORMAT);
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fprintf(fp,fstr,update->ntimestep);
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}
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if (me == 0 && fp)
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fprintf(fp,"Charge equilibration on step " BIGINT_FORMAT "\n",
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update->ntimestep);
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heatpq = 0.01;
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qmass = 0.06;
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@ -86,9 +86,9 @@ void BondFENE::compute(int eflag, int vflag)
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// if r > 2*r0 something serious is wrong, abort
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if (rlogarg < 0.1) {
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char str[128],fstr[64];
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sprintf(fstr,"FENE bond too long: %s %%d %%d %%g",BIGINT_FORMAT);
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sprintf(str,fstr,update->ntimestep,atom->tag[i1],atom->tag[i2],sqrt(rsq));
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char str[128];
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sprintf(str,"FENE bond too long: " BIGINT_FORMAT " %d %d %g",
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update->ntimestep,atom->tag[i1],atom->tag[i2],sqrt(rsq));
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error->warning(str,0);
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if (rlogarg <= -3.0) error->one("Bad FENE bond");
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rlogarg = 0.1;
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@ -243,9 +243,9 @@ double BondFENE::single(int type, double rsq, int i, int j)
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// if r > 2*r0 something serious is wrong, abort
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if (rlogarg < 0.1) {
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char str[128],fstr[64];
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sprintf(fstr,"FENE bond too long: %s %%g",BIGINT_FORMAT);
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sprintf(str,fstr,update->ntimestep,sqrt(rsq));
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char str[128];
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sprintf(str,"FENE bond too long: " BIGINT_FORMAT " %g",
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update->ntimestep,sqrt(rsq));
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error->warning(str,0);
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if (rlogarg <= -3.0) error->one("Bad FENE bond");
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rlogarg = 0.1;
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@ -91,9 +91,9 @@ void BondFENEExpand::compute(int eflag, int vflag)
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// if r > 2*r0 something serious is wrong, abort
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if (rlogarg < 0.1) {
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char str[128],fstr[64];
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sprintf(fstr,"FENE bond too long: %s %%d %%d %%g",BIGINT_FORMAT);
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sprintf(str,fstr,update->ntimestep,atom->tag[i1],atom->tag[i2],sqrt(rsq));
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char str[128];
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sprintf(str,"FENE bond too long: " BIGINT_FORMAT " %d %d %g",
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update->ntimestep,atom->tag[i1],atom->tag[i2],sqrt(rsq));
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error->warning(str,0);
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if (rlogarg <= -3.0) error->one("Bad FENE bond");
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rlogarg = 0.1;
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@ -257,9 +257,9 @@ double BondFENEExpand::single(int type, double rsq, int i, int j)
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// if r > 2*r0 something serious is wrong, abort
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if (rlogarg < 0.1) {
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char str[128],fstr[64];
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sprintf(fstr,"FENE bond too long: %s %%g",BIGINT_FORMAT);
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sprintf(str,fstr,update->ntimestep,sqrt(rsq));
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char str[128];
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sprintf(str,"FENE bond too long: " BIGINT_FORMAT " %g",
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update->ntimestep,sqrt(rsq));
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error->warning(str,0);
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if (rlogarg <= -3.0) error->one("Bad FENE bond");
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rlogarg = 0.1;
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@ -147,9 +147,9 @@ void DihedralCharmm::compute(int eflag, int vflag)
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int me;
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MPI_Comm_rank(world,&me);
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if (screen) {
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char str[128],fstr[64];
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sprintf(fstr,"Dihedral problem: %%d %s %%d %%d %%d %%d",BIGINT_FORMAT);
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sprintf(str,fstr,me,update->ntimestep,
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char str[128];
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sprintf(str,"Dihedral problem: %d " BIGINT_FORMAT " %d %d %d %d",
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me,update->ntimestep,
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atom->tag[i1],atom->tag[i2],atom->tag[i3],atom->tag[i4]);
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error->warning(str,0);
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fprintf(screen," 1st atom: %d %g %g %g\n",
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@ -137,9 +137,9 @@ void DihedralHarmonic::compute(int eflag, int vflag)
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int me;
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MPI_Comm_rank(world,&me);
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if (screen) {
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char str[128],fstr[64];
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sprintf(fstr,"Dihedral problem: %%d %s %%d %%d %%d %%d",BIGINT_FORMAT);
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sprintf(str,fstr,me,update->ntimestep,
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char str[128];
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sprintf(str,"Dihedral problem: %d " BIGINT_FORMAT " %d %d %d %d",
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me,update->ntimestep,
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atom->tag[i1],atom->tag[i2],atom->tag[i3],atom->tag[i4]);
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error->warning(str,0);
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fprintf(screen," 1st atom: %d %g %g %g\n",
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@ -169,9 +169,9 @@ void DihedralHelix::compute(int eflag, int vflag)
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int me;
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MPI_Comm_rank(world,&me);
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if (screen) {
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char str[128],fstr[64];
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sprintf(fstr,"Dihedral problem: %%d %s %%d %%d %%d %%d",BIGINT_FORMAT);
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sprintf(str,fstr,me,update->ntimestep,
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char str[128];
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sprintf(str,"Dihedral problem: %d " BIGINT_FORMAT " %d %d %d %d",
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me,update->ntimestep,
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atom->tag[i1],atom->tag[i2],atom->tag[i3],atom->tag[i4]);
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error->warning(str,0);
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fprintf(screen," 1st atom: %d %g %g %g\n",
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@ -162,9 +162,9 @@ void DihedralMultiHarmonic::compute(int eflag, int vflag)
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int me;
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MPI_Comm_rank(world,&me);
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if (screen) {
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char str[128],fstr[64];
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sprintf(fstr,"Dihedral problem: %%d %s %%d %%d %%d %%d",BIGINT_FORMAT);
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sprintf(str,fstr,me,update->ntimestep,
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char str[128];
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sprintf(str,"Dihedral problem: %d " BIGINT_FORMAT " %d %d %d %d",
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me,update->ntimestep,
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atom->tag[i1],atom->tag[i2],atom->tag[i3],atom->tag[i4]);
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error->warning(str,0);
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fprintf(screen," 1st atom: %d %g %g %g\n",
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@ -168,9 +168,9 @@ void DihedralOPLS::compute(int eflag, int vflag)
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int me;
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MPI_Comm_rank(world,&me);
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if (screen) {
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char str[128],fstr[64];
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sprintf(fstr,"Dihedral problem: %%d %s %%d %%d %%d %%d",BIGINT_FORMAT);
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sprintf(str,fstr,me,update->ntimestep,
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char str[128];
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sprintf(str,"Dihedral problem: %d " BIGINT_FORMAT " %d %d %d %d",
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me,update->ntimestep,
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atom->tag[i1],atom->tag[i2],atom->tag[i3],atom->tag[i4]);
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error->warning(str,0);
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fprintf(screen," 1st atom: %d %g %g %g\n",
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@ -151,9 +151,10 @@ void ImproperCvff::compute(int eflag, int vflag)
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int me;
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MPI_Comm_rank(world,&me);
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if (screen) {
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char str[128],fstr[64];
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sprintf(fstr,"Improper problem: %%d %s %%d %%d %%d %%d",BIGINT_FORMAT);
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sprintf(str,fstr,me,update->ntimestep,
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char str[128];
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sprintf(str,
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"Improper problem: %d " BIGINT_FORMAT " %d %d %d %d",
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me,update->ntimestep,
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atom->tag[i1],atom->tag[i2],atom->tag[i3],atom->tag[i4]);
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error->warning(str,0);
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fprintf(screen," 1st atom: %d %g %g %g\n",
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@ -122,9 +122,10 @@ void ImproperHarmonic::compute(int eflag, int vflag)
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int me;
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MPI_Comm_rank(world,&me);
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if (screen) {
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char str[128],fstr[64];
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sprintf(fstr,"Improper problem: %%d %s %%d %%d %%d %%d",BIGINT_FORMAT);
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sprintf(str,fstr,me,update->ntimestep,
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char str[128];
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sprintf(str,
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"Improper problem: %d " BIGINT_FORMAT " %d %d %d %d",
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me,update->ntimestep,
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atom->tag[i1],atom->tag[i2],atom->tag[i3],atom->tag[i4]);
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error->warning(str,0);
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fprintf(screen," 1st atom: %d %g %g %g\n",
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@ -128,9 +128,10 @@ void ImproperUmbrella::compute(int eflag, int vflag)
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int me;
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MPI_Comm_rank(world,&me);
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if (screen) {
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char str[128],fstr[64];
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sprintf(fstr,"Improper problem: %%d %s %%d %%d %%d %%d",BIGINT_FORMAT);
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sprintf(str,fstr,me,update->ntimestep,
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char str[128];
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sprintf(str,
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"Improper problem: %d " BIGINT_FORMAT " %d %d %d %d",
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me,update->ntimestep,
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atom->tag[i1],atom->tag[i2],atom->tag[i3],atom->tag[i4]);
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error->warning(str,0);
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fprintf(screen," 1st atom: %d %g %g %g\n",
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@ -121,13 +121,11 @@ void FixReaxBonds::OutputReaxBonds(bigint ntimestep, FILE *fp)
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MPI_Allreduce(&nsbmax,&nsbmax_most,1,MPI_INT,MPI_MAX,world);
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if (me == 0) {
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char fstr[32];
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sprintf(fstr,"# Timestep %s \n",BIGINT_FORMAT);
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fprintf(fp,fstr,ntimestep);
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fprintf(fp,"# Timestep " BIGINT_FORMAT " \n",ntimestep);
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fprintf(fp,"# \n");
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fprintf(fp,"# Number of particles %d \n",nparticles_tot);
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fprintf(fp,"# \n");
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fprintf(fp,"# Max.number of bonds per atom %d with "
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fprintf(fp,"# Max number of bonds per atom %d with "
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"coarse bond order cutoff %5.3f \n",
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nsbmax_most,cutof3);
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fprintf(fp,"# Particle connection table and bond orders \n");
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@ -487,10 +487,8 @@ void NEB::print_status()
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}
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if (me_universe == 0) {
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char fstr[32];
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sprintf(fstr,"%s %%g %%g ",BIGINT_FORMAT);
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if (universe->uscreen) {
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fprintf(universe->uscreen,fstr,update->ntimestep,
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fprintf(universe->uscreen,BIGINT_FORMAT " %g %g ",update->ntimestep,
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fmaxreplica,fmaxatom);
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fprintf(universe->uscreen,"%g %g %g ",
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gradvnorm0,gradvnorm1,gradvnormc);
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@ -500,7 +498,7 @@ void NEB::print_status()
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fprintf(universe->uscreen,"\n");
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}
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if (universe->ulogfile) {
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fprintf(universe->ulogfile,fstr,update->ntimestep,
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fprintf(universe->ulogfile,BIGINT_FORMAT " %g %g ",update->ntimestep,
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fmaxreplica,fmaxatom);
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fprintf(universe->ulogfile,"%g %g %g ",
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gradvnorm0,gradvnorm1,gradvnormc);
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@ -378,14 +378,15 @@ void PRD::command(int narg, char **arg)
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neighbor->ndanger = ndanger;
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if (me_universe == 0) {
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char str[128];
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sprintf(str,"Loop time of %%g on %%d procs for %%d steps with %s atoms\n",
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BIGINT_FORMAT);
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if (universe->uscreen)
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fprintf(universe->uscreen,str,
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fprintf(universe->uscreen,
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"Loop time of %g on %d procs for %d steps with " BIGINT_FORMAT
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" atoms\n",
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timer->array[TIME_LOOP],nprocs_universe,nsteps,atom->natoms);
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if (universe->ulogfile)
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fprintf(universe->ulogfile,str,
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fprintf(universe->ulogfile,
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"Loop time of %g on %d procs for %d steps with " BIGINT_FORMAT
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" atoms\n",
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timer->array[TIME_LOOP],nprocs_universe,nsteps,atom->natoms);
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}
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@ -653,10 +654,9 @@ void PRD::log_event()
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{
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timer->array[TIME_LOOP] = time_start;
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if (universe->me == 0) {
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char fstr[32];
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sprintf(fstr,"%s %%.3f %%d %%d %%d %%d %%d\n",BIGINT_FORMAT);
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if (universe->uscreen)
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fprintf(universe->uscreen,fstr,
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fprintf(universe->uscreen,
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BIGINT_FORMAT " %.3f %d %d %d %d %d\n",
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fix_event->event_timestep,
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timer->elapsed(TIME_LOOP),
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fix_event->clock,
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@ -664,7 +664,8 @@ void PRD::log_event()
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fix_event->ncoincident,
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fix_event->replica_number);
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if (universe->ulogfile)
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fprintf(universe->ulogfile,fstr,
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fprintf(universe->ulogfile,
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BIGINT_FORMAT " %.3f %d %d %d %d %d\n",
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fix_event->event_timestep,
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timer->elapsed(TIME_LOOP),
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fix_event->clock,
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@ -386,14 +386,15 @@ void TAD::command(int narg, char **arg)
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neighbor->ndanger = ndanger;
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if (me_universe == 0) {
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char str[128];
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sprintf(str,"Loop time of %%g on %%d procs for %%d steps with %s atoms\n",
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BIGINT_FORMAT);
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if (universe->uscreen)
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fprintf(universe->uscreen,str,
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fprintf(universe->uscreen,
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"Loop time of %g on %d procs for %d steps with " BIGINT_FORMAT
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" atoms\n",
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timer->array[TIME_LOOP],nprocs_universe,nsteps,atom->natoms);
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if (universe->ulogfile)
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fprintf(universe->ulogfile,str,
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fprintf(universe->ulogfile,
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"Loop time of %g on %d procs for %d steps with " BIGINT_FORMAT
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" atoms\n",
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timer->array[TIME_LOOP],nprocs_universe,nsteps,atom->natoms);
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}
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@ -521,16 +522,14 @@ void TAD::log_event()
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{
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timer->array[TIME_LOOP] = time_start;
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if (universe->me == 0) {
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char fstr[32];
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sprintf(fstr,"%s %%.3f %%.3f %%d\n",BIGINT_FORMAT);
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if (universe->uscreen)
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fprintf(universe->uscreen,fstr,
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fprintf(universe->uscreen,BIGINT_FORMAT " %.3f %.3f %d\n",
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fix_event->event_timestep,
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timer->elapsed(TIME_LOOP),
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fix_event->tlo,
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fix_event->event_number);
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if (universe->ulogfile)
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fprintf(universe->ulogfile,fstr,
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fprintf(universe->ulogfile,BIGINT_FORMAT " %.3f %.3f %d\n",
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fix_event->event_timestep,
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timer->elapsed(TIME_LOOP),
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fix_event->tlo,
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@ -918,22 +917,27 @@ void TAD::compute_tlo(int ievent)
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// first-replica output about each event
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if (universe->me == 0) {
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char str[128],fstr[128];
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double tfrac = 0.0;
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if (ievent > 0) tfrac = delthi/deltstop;
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// sprintf(str,
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// "New event: ievent = %d eb = %g t_lo = %g t_hi = %g t_hi/t_stop = %g \n",
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// ievent,ebarrier,deltlo,delthi,tfrac);
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// error->warning(str);
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sprintf(fstr,"New event: t_hi = %s ievent = %%d eb = %%g "
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"dt_lo = %%g dt_hi/t_stop = %%g \n",BIGINT_FORMAT);
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// char str[128];
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// sprintf(str,
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// "New event: ievent = %d eb = %g t_lo = %g t_hi = %g t_hi/t_stop = %g \n",
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// ievent,ebarrier,deltlo,delthi,tfrac);
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// error->warning(str);
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if (screen)
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fprintf(screen,fstr,fix_event_list[ievent]->event_timestep,
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fprintf(screen,
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"New event: t_hi = " BIGINT_FORMAT " ievent = %d eb = %g "
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"dt_lo = %g dt_hi/t_stop = %g \n",
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fix_event_list[ievent]->event_timestep,
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ievent,ebarrier,deltlo,tfrac);
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if (logfile)
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fprintf(logfile,fstr,fix_event_list[ievent]->event_timestep,
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fprintf(logfile,
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"New event: t_hi = " BIGINT_FORMAT " ievent = %d eb = %g "
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"dt_lo = %g dt_hi/t_stop = %g \n",
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fix_event_list[ievent]->event_timestep,
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ievent,ebarrier,deltlo,tfrac);
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}
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@ -692,13 +692,14 @@ void FixSRD::post_force(int vflag)
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if (ix < 0 || ix >= nbin2x || iy < 0 || iy >= nbin2y ||
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iz < 0 || iz >= nbin2z) {
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char fstr[64];
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sprintf(fstr,"SRD particle %%d on step %s\n",BIGINT_FORMAT);
|
||||
printf(fstr,atom->tag[i],update->ntimestep);
|
||||
printf("v = %g %g %g\n",v[i][0],v[i][1],v[i][2]);
|
||||
printf("x = %g %g %g\n",x[i][0],x[i][1],x[i][2]);
|
||||
printf("ix,iy,iz nx,ny,nz = %d %d %d %d %d %d\n",
|
||||
ix,iy,iz,nbin2x,nbin2y,nbin2z);
|
||||
if (screen) {
|
||||
fprintf(screen,"SRD particle %d on step " BIGINT_FORMAT "\n",
|
||||
atom->tag[i],update->ntimestep);
|
||||
fprintf(screen,"v = %g %g %g\n",v[i][0],v[i][1],v[i][2]);
|
||||
fprintf(screen,"x = %g %g %g\n",x[i][0],x[i][1],x[i][2]);
|
||||
fprintf(screen,"ix,iy,iz nx,ny,nz = %d %d %d %d %d %d\n",
|
||||
ix,iy,iz,nbin2x,nbin2y,nbin2z);
|
||||
}
|
||||
error->one("Fix SRD: bad bin assignment for SRD advection");
|
||||
}
|
||||
}
|
||||
|
@ -1152,20 +1153,19 @@ void FixSRD::collisions_single()
|
|||
if (t_remain > dt) {
|
||||
ninside++;
|
||||
if (insideflag == INSIDE_ERROR || insideflag == INSIDE_WARN) {
|
||||
char str[128],fstr[128];
|
||||
if (type != WALL) {
|
||||
sprintf(fstr,"SRD particle %%d started "
|
||||
"inside big particle %%d on step %s bounce %%d\n",
|
||||
BIGINT_FORMAT);
|
||||
sprintf(str,fstr,
|
||||
char str[128];
|
||||
if (type != WALL)
|
||||
sprintf(str,
|
||||
"SRD particle %d started "
|
||||
"inside big particle %d on step " BIGINT_FORMAT
|
||||
" bounce %d\n",
|
||||
atom->tag[i],atom->tag[j],update->ntimestep,ibounce+1);
|
||||
else
|
||||
sprintf(str,
|
||||
"SRD particle %d started "
|
||||
"inside big particle %d on step " BIGINT_FORMAT
|
||||
" bounce %d\n",
|
||||
atom->tag[i],atom->tag[j],update->ntimestep,ibounce+1);
|
||||
} else {
|
||||
sprintf(fstr,"SRD particle %%d started "
|
||||
"inside wall %%d on step %s bounce %%d\n",
|
||||
BIGINT_FORMAT);
|
||||
sprintf(str,fstr,
|
||||
atom->tag[i],j,update->ntimestep,ibounce+1);
|
||||
}
|
||||
if (insideflag == INSIDE_ERROR) error->one(str);
|
||||
error->warning(str);
|
||||
}
|
||||
|
@ -1296,11 +1296,11 @@ void FixSRD::collisions_multi()
|
|||
if (t_remain > dt || t_remain < 0.0) {
|
||||
ninside++;
|
||||
if (insideflag == INSIDE_ERROR || insideflag == INSIDE_WARN) {
|
||||
char str[128],fstr[128];
|
||||
sprintf(fstr,"SRD particle %%d started "
|
||||
"inside big particle %%d on step %s bounce %%d\n",
|
||||
BIGINT_FORMAT);
|
||||
sprintf(str,fstr,
|
||||
char str[128];
|
||||
sprintf(str,
|
||||
"SRD particle %d started "
|
||||
"inside big particle %d on step " BIGINT_FORMAT
|
||||
" bounce %d\n",
|
||||
atom->tag[i],atom->tag[j],update->ntimestep,ibounce+1);
|
||||
if (insideflag == INSIDE_ERROR) error->one(str);
|
||||
error->warning(str);
|
||||
|
@ -2071,15 +2071,15 @@ int FixSRD::update_srd(int i, double dt, double *xscoll, double *vsnew,
|
|||
if (xs[0] < srdlo[0] || xs[0] > srdhi[0] ||
|
||||
xs[1] < srdlo[1] || xs[1] > srdhi[1] ||
|
||||
xs[2] < srdlo[2] || xs[2] > srdhi[2]) {
|
||||
printf("Bad SRD particle move\n");
|
||||
char fstr[64];
|
||||
sprintf(fstr," particle %%d on proc %%d at timestep %s\n",BIGINT_FORMAT);
|
||||
printf(fstr,atom->tag[i],me,update->ntimestep);
|
||||
printf(" xnew %g %g %g\n",xs[0],xs[1],xs[2]);
|
||||
printf(" srdlo/hi x %g %g\n",srdlo[0],srdhi[0]);
|
||||
printf(" srdlo/hi y %g %g\n",srdlo[1],srdhi[1]);
|
||||
printf(" srdlo/hi z %g %g\n",srdlo[2],srdhi[2]);
|
||||
error->warning("Fix srd particle moved outside valid domain");
|
||||
if (screen) {
|
||||
error->warning("Fix srd particle moved outside valid domain");
|
||||
fprintf(screen," particle %d on proc %d at timestep " BIGINT_FORMAT,
|
||||
atom->tag[i],me,update->ntimestep);
|
||||
fprintf(screen," xnew %g %g %g\n",xs[0],xs[1],xs[2]);
|
||||
fprintf(screen," srdlo/hi x %g %g\n",srdlo[0],srdhi[0]);
|
||||
fprintf(screen," srdlo/hi y %g %g\n",srdlo[1],srdhi[1]);
|
||||
fprintf(screen," srdlo/hi z %g %g\n",srdlo[2],srdhi[2]);
|
||||
}
|
||||
}
|
||||
|
||||
if (triclinic) domain->lamda2x(xs,xs);
|
||||
|
@ -2307,11 +2307,11 @@ void FixSRD::parameterize()
|
|||
// print SRD parameters
|
||||
|
||||
if (me == 0) {
|
||||
char str[64];
|
||||
sprintf(str," SRD/big particles = %s %s\n",BIGINT_FORMAT,BIGINT_FORMAT);
|
||||
if (screen) {
|
||||
fprintf(screen,"SRD info:\n");
|
||||
fprintf(screen,str,nsrd,mbig);
|
||||
fprintf(screen,
|
||||
" SRD/big particles = " BIGINT_FORMAT " " BIGINT_FORMAT "\n",
|
||||
nsrd,mbig);
|
||||
fprintf(screen," big particle diameter max/min = %g %g\n",
|
||||
maxbigdiam,minbigdiam);
|
||||
fprintf(screen," SRD temperature & lamda = %g %g\n",
|
||||
|
@ -2326,7 +2326,9 @@ void FixSRD::parameterize()
|
|||
}
|
||||
if (logfile) {
|
||||
fprintf(logfile,"SRD info:\n");
|
||||
fprintf(logfile,str,nsrd,mbig);
|
||||
fprintf(logfile,
|
||||
" SRD/big particles = " BIGINT_FORMAT " " BIGINT_FORMAT "\n",
|
||||
nsrd,mbig);
|
||||
fprintf(logfile," big particle diameter max/min = %g %g\n",
|
||||
maxbigdiam,minbigdiam);
|
||||
fprintf(logfile," SRD temperature & lamda = %g %g\n",
|
||||
|
|
|
@ -176,12 +176,12 @@ void CreateAtoms::command(int narg, char **arg)
|
|||
// print status
|
||||
|
||||
if (comm->me == 0) {
|
||||
char str[32];
|
||||
sprintf(str,"Created %s atoms\n",BIGINT_FORMAT);
|
||||
if (screen)
|
||||
fprintf(screen,str,atom->natoms-natoms_previous);
|
||||
fprintf(screen,"Created " BIGINT_FORMAT " atoms\n",
|
||||
atom->natoms-natoms_previous);
|
||||
if (logfile)
|
||||
fprintf(logfile,str,atom->natoms-natoms_previous);
|
||||
fprintf(logfile,"Created " BIGINT_FORMAT " atoms\n",
|
||||
atom->natoms-natoms_previous);
|
||||
}
|
||||
|
||||
// reset simulation now that more atoms are defined
|
||||
|
|
|
@ -105,11 +105,12 @@ void DeleteAtoms::command(int narg, char **arg)
|
|||
bigint ndelete = natoms_previous - atom->natoms;
|
||||
|
||||
if (comm->me == 0) {
|
||||
char str[64];
|
||||
sprintf(str,"Deleted %s atoms, new total = %s\n",
|
||||
BIGINT_FORMAT,BIGINT_FORMAT);
|
||||
if (screen) fprintf(screen,str,ndelete,atom->natoms);
|
||||
if (logfile) fprintf(logfile,str,ndelete,atom->natoms);
|
||||
if (screen) fprintf(screen,"Deleted " BIGINT_FORMAT
|
||||
" atoms, new total = " BIGINT_FORMAT "\n",
|
||||
ndelete,atom->natoms);
|
||||
if (logfile) fprintf(logfile,"Deleted " BIGINT_FORMAT
|
||||
" atoms, new total = " BIGINT_FORMAT "\n",
|
||||
ndelete,atom->natoms);
|
||||
}
|
||||
}
|
||||
|
||||
|
|
|
@ -447,33 +447,48 @@ void DeleteBonds::command(int narg, char **arg)
|
|||
if (comm->me == 0) {
|
||||
if (atom->avec->bonds_allow) {
|
||||
char str[128];
|
||||
sprintf(str," %s total bonds, %s turned on, %s turned off\n",
|
||||
BIGINT_FORMAT,BIGINT_FORMAT,BIGINT_FORMAT);
|
||||
if (screen) fprintf(screen,str,atom->nbonds,bond_on,bond_off);
|
||||
if (logfile) fprintf(logfile,str,atom->nbonds,bond_on,bond_off);
|
||||
if (screen) fprintf(screen,
|
||||
" " BIGINT_FORMAT " total bonds, " BIGINT_FORMAT
|
||||
" turned on, " BIGINT_FORMAT " turned off\n",
|
||||
atom->nbonds,bond_on,bond_off);
|
||||
if (logfile) fprintf(logfile,
|
||||
" " BIGINT_FORMAT " total bonds, " BIGINT_FORMAT
|
||||
" turned on, " BIGINT_FORMAT " turned off\n",
|
||||
atom->nbonds,bond_on,bond_off);
|
||||
}
|
||||
if (atom->avec->angles_allow) {
|
||||
char str[128];
|
||||
sprintf(str," %s total angles, %s turned on, %s turned off\n",
|
||||
BIGINT_FORMAT,BIGINT_FORMAT,BIGINT_FORMAT);
|
||||
if (screen) fprintf(screen,str,atom->nangles,angle_on,angle_off);
|
||||
if (logfile) fprintf(logfile,str,atom->nangles,angle_on,angle_off);
|
||||
if (screen) fprintf(screen,
|
||||
" " BIGINT_FORMAT " total angles, " BIGINT_FORMAT
|
||||
" turned on, " BIGINT_FORMAT " turned off\n",
|
||||
atom->nangles,angle_on,angle_off);
|
||||
if (logfile) fprintf(logfile,
|
||||
" " BIGINT_FORMAT " total angles, " BIGINT_FORMAT
|
||||
" turned on, " BIGINT_FORMAT " turned off\n",
|
||||
atom->nangles,angle_on,angle_off);
|
||||
}
|
||||
if (atom->avec->dihedrals_allow) {
|
||||
char str[128];
|
||||
sprintf(str," %s total dihedrals, %s turned on, %s turned off\n",
|
||||
BIGINT_FORMAT,BIGINT_FORMAT,BIGINT_FORMAT);
|
||||
if (screen) fprintf(screen,str,atom->ndihedrals,dihedral_on,dihedral_off);
|
||||
if (logfile) fprintf(logfile,str,
|
||||
atom->ndihedrals,dihedral_on,dihedral_off);
|
||||
if (screen) fprintf(screen,
|
||||
" " BIGINT_FORMAT " total dihedrals, "
|
||||
BIGINT_FORMAT " turned on, " BIGINT_FORMAT
|
||||
" turned off\n",
|
||||
atom->ndihedrals,dihedral_on,dihedral_off);
|
||||
if (logfile) fprintf(logfile,
|
||||
" " BIGINT_FORMAT " total dihedrals, "
|
||||
BIGINT_FORMAT " turned on, " BIGINT_FORMAT
|
||||
" turned off\n",
|
||||
atom->ndihedrals,dihedral_on,dihedral_off);
|
||||
}
|
||||
if (atom->avec->impropers_allow) {
|
||||
char str[128];
|
||||
sprintf(str," %s total impropers, %s turned on, %s turned off\n",
|
||||
BIGINT_FORMAT,BIGINT_FORMAT,BIGINT_FORMAT);
|
||||
if (screen) fprintf(screen,str,atom->nimpropers,improper_on,improper_off);
|
||||
if (logfile) fprintf(logfile,str,
|
||||
atom->nimpropers,improper_on,improper_off);
|
||||
if (screen) fprintf(screen,
|
||||
" " BIGINT_FORMAT " total impropers, "
|
||||
BIGINT_FORMAT " turned on, " BIGINT_FORMAT
|
||||
" turned off\n",
|
||||
atom->nimpropers,improper_on,improper_off);
|
||||
if (logfile) fprintf(logfile,
|
||||
" " BIGINT_FORMAT " total impropers, "
|
||||
BIGINT_FORMAT " turned on, " BIGINT_FORMAT
|
||||
" turned off\n",
|
||||
atom->nimpropers,improper_on,improper_off);
|
||||
}
|
||||
}
|
||||
|
||||
|
|
|
@ -215,10 +215,9 @@ void DisplaceAtoms::command(int narg, char **arg)
|
|||
bigint nblocal = atom->nlocal;
|
||||
MPI_Allreduce(&nblocal,&natoms,1,MPI_LMP_BIGINT,MPI_SUM,world);
|
||||
if (natoms != atom->natoms) {
|
||||
char fstr[64],str[128];
|
||||
sprintf(fstr,"Lost atoms via displace_atoms: original %s current %s",
|
||||
BIGINT_FORMAT,BIGINT_FORMAT);
|
||||
sprintf(str,fstr,atom->natoms,natoms);
|
||||
char str[128];
|
||||
sprintf(str,"Lost atoms via displace_atoms: original " BIGINT_FORMAT
|
||||
" current " BIGINT_FORMAT,atom->natoms,natoms);
|
||||
error->all(str);
|
||||
}
|
||||
}
|
||||
|
|
|
@ -381,10 +381,9 @@ void DisplaceBox::command(int narg, char **arg)
|
|||
bigint nblocal = atom->nlocal;
|
||||
MPI_Allreduce(&nblocal,&natoms,1,MPI_LMP_BIGINT,MPI_SUM,world);
|
||||
if (natoms != atom->natoms) {
|
||||
char fstr[64],str[128];
|
||||
sprintf(fstr,"Lost atoms via displace_box: original %s current %s",
|
||||
BIGINT_FORMAT,BIGINT_FORMAT);
|
||||
sprintf(str,fstr,atom->natoms,natoms);
|
||||
char str[128];
|
||||
sprintf(str,"Lost atoms via displace_box: original " BIGINT_FORMAT
|
||||
" current " BIGINT_FORMAT,atom->natoms,natoms);
|
||||
error->all(str);
|
||||
}
|
||||
}
|
||||
|
|
|
@ -359,9 +359,8 @@ void Dump::openfile()
|
|||
filecurrent = new char[strlen(filename) + 16];
|
||||
char *ptr = strchr(filename,'*');
|
||||
*ptr = '\0';
|
||||
char fstr[16];
|
||||
sprintf(fstr,"%%s%s%%s",BIGINT_FORMAT);
|
||||
sprintf(filecurrent,fstr,filename,update->ntimestep,ptr+1);
|
||||
sprintf(filecurrent,"%s" BIGINT_FORMAT "%s",
|
||||
filename,update->ntimestep,ptr+1);
|
||||
*ptr = '*';
|
||||
}
|
||||
|
||||
|
|
|
@ -206,9 +206,9 @@ void DumpAtom::header_binary_triclinic(bigint ndump)
|
|||
void DumpAtom::header_item(bigint ndump)
|
||||
{
|
||||
fprintf(fp,"ITEM: TIMESTEP\n");
|
||||
fprintf(fp,BIGINT_FORMAT_NL,update->ntimestep);
|
||||
fprintf(fp,BIGINT_FORMAT "\n",update->ntimestep);
|
||||
fprintf(fp,"ITEM: NUMBER OF ATOMS\n");
|
||||
fprintf(fp,BIGINT_FORMAT_NL,ndump);
|
||||
fprintf(fp,BIGINT_FORMAT "\n",ndump);
|
||||
fprintf(fp,"ITEM: BOX BOUNDS\n");
|
||||
fprintf(fp,"%g %g\n",boxxlo,boxxhi);
|
||||
fprintf(fp,"%g %g\n",boxylo,boxyhi);
|
||||
|
@ -221,9 +221,9 @@ void DumpAtom::header_item(bigint ndump)
|
|||
void DumpAtom::header_item_triclinic(bigint ndump)
|
||||
{
|
||||
fprintf(fp,"ITEM: TIMESTEP\n");
|
||||
fprintf(fp,BIGINT_FORMAT_NL,update->ntimestep);
|
||||
fprintf(fp,BIGINT_FORMAT "\n",update->ntimestep);
|
||||
fprintf(fp,"ITEM: NUMBER OF ATOMS\n");
|
||||
fprintf(fp,BIGINT_FORMAT_NL,ndump);
|
||||
fprintf(fp,BIGINT_FORMAT "\n",ndump);
|
||||
fprintf(fp,"ITEM: BOX BOUNDS xy xz yz\n");
|
||||
fprintf(fp,"%g %g %g\n",boxxlo,boxxhi,boxxy);
|
||||
fprintf(fp,"%g %g %g\n",boxylo,boxyhi,boxxz);
|
||||
|
|
|
@ -290,9 +290,9 @@ void DumpCustom::header_binary_triclinic(bigint ndump)
|
|||
void DumpCustom::header_item(bigint ndump)
|
||||
{
|
||||
fprintf(fp,"ITEM: TIMESTEP\n");
|
||||
fprintf(fp,BIGINT_FORMAT_NL,update->ntimestep);
|
||||
fprintf(fp,BIGINT_FORMAT "\n",update->ntimestep);
|
||||
fprintf(fp,"ITEM: NUMBER OF ATOMS\n");
|
||||
fprintf(fp,BIGINT_FORMAT_NL,ndump);
|
||||
fprintf(fp,BIGINT_FORMAT "\n",ndump);
|
||||
fprintf(fp,"ITEM: BOX BOUNDS\n");
|
||||
fprintf(fp,"%g %g\n",boxxlo,boxxhi);
|
||||
fprintf(fp,"%g %g\n",boxylo,boxyhi);
|
||||
|
@ -305,9 +305,9 @@ void DumpCustom::header_item(bigint ndump)
|
|||
void DumpCustom::header_item_triclinic(bigint ndump)
|
||||
{
|
||||
fprintf(fp,"ITEM: TIMESTEP\n");
|
||||
fprintf(fp,BIGINT_FORMAT_NL,update->ntimestep);
|
||||
fprintf(fp,BIGINT_FORMAT "\n",update->ntimestep);
|
||||
fprintf(fp,"ITEM: NUMBER OF ATOMS\n");
|
||||
fprintf(fp,BIGINT_FORMAT_NL,ndump);
|
||||
fprintf(fp,BIGINT_FORMAT "\n",ndump);
|
||||
fprintf(fp,"ITEM: BOX BOUNDS xy xz yz\n");
|
||||
fprintf(fp,"%g %g %g\n",boxxlo,boxxhi,boxxy);
|
||||
fprintf(fp,"%g %g %g\n",boxylo,boxyhi,boxxz);
|
||||
|
|
|
@ -191,9 +191,9 @@ void DumpLocal::write_header(bigint ndump)
|
|||
{
|
||||
if (me == 0) {
|
||||
fprintf(fp,"ITEM: TIMESTEP\n");
|
||||
fprintf(fp,BIGINT_FORMAT_NL,update->ntimestep);
|
||||
fprintf(fp,BIGINT_FORMAT "\n",update->ntimestep);
|
||||
fprintf(fp,"ITEM: NUMBER OF %s\n",label);
|
||||
fprintf(fp,BIGINT_FORMAT_NL,ndump);
|
||||
fprintf(fp,BIGINT_FORMAT "\n",ndump);
|
||||
fprintf(fp,"ITEM: %s %s\n",label,columns);
|
||||
}
|
||||
}
|
||||
|
|
|
@ -61,7 +61,7 @@ void DumpXYZ::init_style()
|
|||
void DumpXYZ::write_header(bigint n)
|
||||
{
|
||||
if (me == 0) {
|
||||
fprintf(fp,BIGINT_FORMAT_NL,n);
|
||||
fprintf(fp,BIGINT_FORMAT "\n",n);
|
||||
fprintf(fp,"Atoms\n");
|
||||
}
|
||||
}
|
||||
|
|
|
@ -89,12 +89,15 @@ void Finish::end(int flag)
|
|||
MPI_Allreduce(&nblocal,&natoms,1,MPI_LMP_BIGINT,MPI_SUM,world);
|
||||
|
||||
if (me == 0) {
|
||||
char str[128];
|
||||
sprintf(str,"Loop time of %%g on %%d procs for %%d steps with %s atoms\n",
|
||||
BIGINT_FORMAT);
|
||||
if (screen) fprintf(screen,str,time_loop,nprocs,update->nsteps,natoms);
|
||||
if (logfile) fprintf(logfile,str,time_loop,nprocs,update->nsteps,natoms);
|
||||
}
|
||||
if (screen) fprintf(screen,
|
||||
"Loop time of %g on %d procs for %d steps with "
|
||||
BIGINT_FORMAT " atoms\n",
|
||||
time_loop,nprocs,update->nsteps,natoms);
|
||||
if (logfile) fprintf(logfile,
|
||||
"Loop time of %g on %d procs for %d steps with "
|
||||
BIGINT_FORMAT " atoms\n",
|
||||
time_loop,nprocs,update->nsteps,natoms);
|
||||
}
|
||||
|
||||
if (time_loop == 0.0) time_loop = 1.0;
|
||||
}
|
||||
|
|
|
@ -467,9 +467,7 @@ void FixAveCorrelate::end_of_step()
|
|||
// output to file
|
||||
|
||||
if (fp && me == 0) {
|
||||
char fstr[16];
|
||||
sprintf(fstr,"%s %%d\n",BIGINT_FORMAT);
|
||||
fprintf(fp,fstr,ntimestep,nrepeat);
|
||||
fprintf(fp,BIGINT_FORMAT " %d\n",ntimestep,nrepeat);
|
||||
for (i = 0; i < nrepeat; i++) {
|
||||
fprintf(fp,"%d %d %d",i+1,i*nevery,count[i]);
|
||||
if (count[i])
|
||||
|
|
|
@ -789,9 +789,7 @@ void FixAveHisto::end_of_step()
|
|||
// output result to file
|
||||
|
||||
if (fp && me == 0) {
|
||||
char fstr[32];
|
||||
sprintf(fstr,"%s %%d %%g %%g %%g %%g\n",BIGINT_FORMAT);
|
||||
fprintf(fp,fstr,ntimestep,nbins,
|
||||
fprintf(fp,BIGINT_FORMAT " %d %g %g %g %g\n",ntimestep,nbins,
|
||||
stats_total[0],stats_total[1],stats_total[2],stats_total[3]);
|
||||
if (stats_total[0] != 0.0)
|
||||
for (i = 0; i < nbins; i++)
|
||||
|
|
|
@ -789,9 +789,7 @@ void FixAveSpatial::end_of_step()
|
|||
// output result to file
|
||||
|
||||
if (fp && me == 0) {
|
||||
char fstr[16];
|
||||
sprintf(fstr,"%s %%d\n",BIGINT_FORMAT);
|
||||
fprintf(fp,fstr,ntimestep,nbins);
|
||||
fprintf(fp,BIGINT_FORMAT " %d\n",ntimestep,nbins);
|
||||
if (ndim == 1)
|
||||
for (m = 0; m < nbins; m++) {
|
||||
fprintf(fp," %d %g %g",m+1,coord[m][0],
|
||||
|
|
|
@ -770,9 +770,7 @@ void FixAveTime::invoke_vector(bigint ntimestep)
|
|||
// output result to file
|
||||
|
||||
if (fp && me == 0) {
|
||||
char fstr[16];
|
||||
sprintf(fstr,"%s %%d\n",BIGINT_FORMAT);
|
||||
fprintf(fp,fstr,ntimestep,nrows);
|
||||
fprintf(fp,BIGINT_FORMAT " %d\n",ntimestep,nrows);
|
||||
for (i = 0; i < nrows; i++) {
|
||||
fprintf(fp,"%d",i+1);
|
||||
for (j = 0; j < nvalues; j++) fprintf(fp," %g",array_total[i][j]/norm);
|
||||
|
|
|
@ -403,11 +403,14 @@ void FixOrientFCC::post_force(int vflag)
|
|||
MPI_Allreduce(&maxcount,&max,1,MPI_INT,MPI_MAX,world);
|
||||
|
||||
if (me == 0) {
|
||||
char str[64];
|
||||
sprintf(str,"orient step %%d: %s atoms have %%d neighbors\n",
|
||||
BIGINT_FORMAT);
|
||||
if (screen) fprintf(screen,str,update->ntimestep,atom->natoms,total);
|
||||
if (logfile) fprintf(logfile,str,update->ntimestep,atom->natoms,total);
|
||||
if (screen) fprintf(screen,
|
||||
"orient step %d: " BIGINT_FORMAT
|
||||
" atoms have %d neighbors\n",
|
||||
update->ntimestep,atom->natoms,total);
|
||||
if (logfile) fprintf(logfile,
|
||||
"orient step %d: " BIGINT_FORMAT
|
||||
" atoms have %d neighbors\n",
|
||||
update->ntimestep,atom->natoms,total);
|
||||
if (screen)
|
||||
fprintf(screen," neighs: min = %d, max = %d, ave = %g\n",
|
||||
min,max,ave);
|
||||
|
|
|
@ -454,10 +454,9 @@ void FixShake::pre_neighbor()
|
|||
atom1 = atom->map(shake_atom[i][0]);
|
||||
atom2 = atom->map(shake_atom[i][1]);
|
||||
if (atom1 == -1 || atom2 == -1) {
|
||||
char str[128],fstr[64];
|
||||
sprintf(fstr,"Shake atoms %%d %%d missing on proc %%d at step %s",
|
||||
BIGINT_FORMAT);
|
||||
sprintf(str,fstr,
|
||||
char str[128];
|
||||
sprintf(str,
|
||||
"Shake atoms %d %d missing on proc %d at step " BIGINT_FORMAT,
|
||||
shake_atom[i][0],shake_atom[i][1],me,update->ntimestep);
|
||||
error->one(str);
|
||||
}
|
||||
|
@ -467,10 +466,10 @@ void FixShake::pre_neighbor()
|
|||
atom2 = atom->map(shake_atom[i][1]);
|
||||
atom3 = atom->map(shake_atom[i][2]);
|
||||
if (atom1 == -1 || atom2 == -1 || atom3 == -1) {
|
||||
char str[128],fstr[64];
|
||||
sprintf(fstr,"Shake atoms %%d %%d %%d missing on proc %%d at step %s",
|
||||
BIGINT_FORMAT);
|
||||
sprintf(str,fstr,
|
||||
char str[128];
|
||||
sprintf(str,
|
||||
"Shake atoms %d %d %d missing on proc %d at step "
|
||||
BIGINT_FORMAT,
|
||||
shake_atom[i][0],shake_atom[i][1],shake_atom[i][2],
|
||||
me,update->ntimestep);
|
||||
error->one(str);
|
||||
|
@ -482,11 +481,10 @@ void FixShake::pre_neighbor()
|
|||
atom3 = atom->map(shake_atom[i][2]);
|
||||
atom4 = atom->map(shake_atom[i][3]);
|
||||
if (atom1 == -1 || atom2 == -1 || atom3 == -1 || atom4 == -1) {
|
||||
char str[128],fstr[64];
|
||||
sprintf(fstr,
|
||||
"Shake atoms %%d %%d %%d %%d missing on proc %%d at step %s",
|
||||
BIGINT_FORMAT);
|
||||
sprintf(str,fstr,
|
||||
char str[128];
|
||||
sprintf(str,
|
||||
"Shake atoms %d %d %d %d missing on proc %d at step "
|
||||
BIGINT_FORMAT,
|
||||
shake_atom[i][0],shake_atom[i][1],
|
||||
shake_atom[i][2],shake_atom[i][3],
|
||||
me,update->ntimestep);
|
||||
|
@ -2147,10 +2145,11 @@ void FixShake::stats()
|
|||
// print stats only for non-zero counts
|
||||
|
||||
if (me == 0) {
|
||||
char fstr[64];
|
||||
sprintf(fstr,"SHAKE stats (type/ave/delta) on step %s\n",BIGINT_FORMAT);
|
||||
|
||||
if (screen) {
|
||||
fprintf(screen,fstr,update->ntimestep);
|
||||
fprintf(screen,
|
||||
"SHAKE stats (type/ave/delta) on step " BIGINT_FORMAT "\n",
|
||||
update->ntimestep);
|
||||
for (i = 1; i < nb; i++)
|
||||
if (b_count_all[i])
|
||||
fprintf(screen," %d %g %g\n",i,
|
||||
|
@ -2161,7 +2160,9 @@ void FixShake::stats()
|
|||
a_ave_all[i]/a_count_all[i],a_max_all[i]-a_min_all[i]);
|
||||
}
|
||||
if (logfile) {
|
||||
fprintf(logfile,fstr,update->ntimestep);
|
||||
fprintf(logfile,
|
||||
"SHAKE stats (type/ave/delta) on step " BIGINT_FORMAT "\n",
|
||||
update->ntimestep);
|
||||
for (i = 0; i < nb; i++)
|
||||
if (b_count_all[i])
|
||||
fprintf(logfile," %d %g %g\n",i,
|
||||
|
|
|
@ -285,9 +285,9 @@ void FixTMD::initial_integrate(int vflag)
|
|||
work_lambda += lambda*(rho_target - rho_old);
|
||||
if (!(update->ntimestep % nfileevery) &&
|
||||
(previous_stat != update->ntimestep)) {
|
||||
char fstr[64];
|
||||
sprintf(fstr,"%s %%g %%g %%g %%g %%g %%g %%g\n",BIGINT_FORMAT);
|
||||
fprintf(fp,fstr,update->ntimestep,rho_target,rho_old,
|
||||
fprintf(fp,
|
||||
BIGINT_FORMAT " %g %g %g %g %g %g %g\n",
|
||||
update->ntimestep,rho_target,rho_old,
|
||||
gamma_back,gamma_forward,lambda,work_lambda,work_analytical);
|
||||
fflush(fp);
|
||||
previous_stat = update->ntimestep;
|
||||
|
|
|
@ -58,8 +58,6 @@ typedef int64_t bigint;
|
|||
|
||||
#define TAGINT_FORMAT "%d"
|
||||
#define BIGINT_FORMAT "%lld"
|
||||
#define TAGINT_FORMAT_NL "%d\n"
|
||||
#define BIGINT_FORMAT_NL "%lld\n"
|
||||
|
||||
#define ATOTAGINT atoi
|
||||
#define ATOBIGINT atoll
|
||||
|
@ -82,8 +80,6 @@ typedef int64_t bigint;
|
|||
|
||||
#define TAGINT_FORMAT "%lld"
|
||||
#define BIGINT_FORMAT "%lld"
|
||||
#define TAGINT_FORMAT_NL "%lld\n"
|
||||
#define BIGINT_FORMAT_NL "%lld\n"
|
||||
|
||||
#define ATOTAGINT atoll
|
||||
#define ATOBIGINT atoll
|
||||
|
@ -106,8 +102,6 @@ typedef int bigint;
|
|||
|
||||
#define TAGINT_FORMAT "%d"
|
||||
#define BIGINT_FORMAT "%d"
|
||||
#define TAGINT_FORMAT_NL "%d\n"
|
||||
#define BIGINT_FORMAT_NL "%d\n"
|
||||
|
||||
#define ATOTAGINT atoi
|
||||
#define ATOBIGINT atoi
|
||||
|
|
|
@ -42,10 +42,10 @@ void Neighbor::bond_all()
|
|||
for (m = 0; m < num_bond[i]; m++) {
|
||||
atom1 = atom->map(bond_atom[i][m]);
|
||||
if (atom1 == -1) {
|
||||
char str[128],fstr[64];
|
||||
sprintf(fstr,"Bond atoms %%d %%d missing on proc %%d at step %s",
|
||||
BIGINT_FORMAT);
|
||||
sprintf(str,fstr,tag[i],bond_atom[i][m],me,update->ntimestep);
|
||||
char str[128];
|
||||
sprintf(str,
|
||||
"Bond atoms %d %d missing on proc %d at step " BIGINT_FORMAT,
|
||||
tag[i],bond_atom[i][m],me,update->ntimestep);
|
||||
error->one(str);
|
||||
}
|
||||
if (newton_bond || i < atom1) {
|
||||
|
@ -82,10 +82,10 @@ void Neighbor::bond_partial()
|
|||
if (bond_type[i][m] <= 0) continue;
|
||||
atom1 = atom->map(bond_atom[i][m]);
|
||||
if (atom1 == -1) {
|
||||
char str[128],fstr[64];
|
||||
sprintf(fstr,"Bond atoms %%d %%d missing on proc %%d at step %s",
|
||||
BIGINT_FORMAT);
|
||||
sprintf(str,fstr,tag[i],bond_atom[i][m],me,update->ntimestep);
|
||||
char str[128];
|
||||
sprintf(str,
|
||||
"Bond atoms %d %d missing on proc %d at step " BIGINT_FORMAT,
|
||||
tag[i],bond_atom[i][m],me,update->ntimestep);
|
||||
error->one(str);
|
||||
}
|
||||
if (newton_bond || i < atom1) {
|
||||
|
@ -124,10 +124,10 @@ void Neighbor::angle_all()
|
|||
atom2 = atom->map(angle_atom2[i][m]);
|
||||
atom3 = atom->map(angle_atom3[i][m]);
|
||||
if (atom1 == -1 || atom2 == -1 || atom3 == -1) {
|
||||
char str[128],fstr[64];
|
||||
sprintf(fstr,"Angle atoms %%d %%d %%d missing on proc %%d at step %s",
|
||||
BIGINT_FORMAT);
|
||||
sprintf(str,fstr,
|
||||
char str[128];
|
||||
sprintf(str,
|
||||
"Angle atoms %d %d %d missing on proc %d at step "
|
||||
BIGINT_FORMAT,
|
||||
angle_atom1[i][m],angle_atom2[i][m],angle_atom3[i][m],
|
||||
me,update->ntimestep);
|
||||
error->one(str);
|
||||
|
@ -170,10 +170,10 @@ void Neighbor::angle_partial()
|
|||
atom2 = atom->map(angle_atom2[i][m]);
|
||||
atom3 = atom->map(angle_atom3[i][m]);
|
||||
if (atom1 == -1 || atom2 == -1 || atom3 == -1) {
|
||||
char str[128],fstr[64];
|
||||
sprintf(fstr,"Angle atoms %%d %%d %%d missing on proc %%d at step %s",
|
||||
BIGINT_FORMAT);
|
||||
sprintf(str,fstr,
|
||||
char str[128];
|
||||
sprintf(str,
|
||||
"Angle atoms %d %d %d missing on proc %d at step "
|
||||
BIGINT_FORMAT,
|
||||
angle_atom1[i][m],angle_atom2[i][m],angle_atom3[i][m],
|
||||
me,update->ntimestep);
|
||||
error->one(str);
|
||||
|
@ -217,10 +217,10 @@ void Neighbor::dihedral_all()
|
|||
atom3 = atom->map(dihedral_atom3[i][m]);
|
||||
atom4 = atom->map(dihedral_atom4[i][m]);
|
||||
if (atom1 == -1 || atom2 == -1 || atom3 == -1 || atom4 == -1) {
|
||||
char str[128],fstr[128];
|
||||
sprintf(fstr,"Dihedral atoms %%d %%d %%d %%d "
|
||||
"missing on proc %%d at step %s",BIGINT_FORMAT);
|
||||
sprintf(str,fstr,
|
||||
char str[128];
|
||||
sprintf(str,
|
||||
"Dihedral atoms %d %d %d %d missing on proc %d at step "
|
||||
BIGINT_FORMAT,
|
||||
dihedral_atom1[i][m],dihedral_atom2[i][m],
|
||||
dihedral_atom3[i][m],dihedral_atom4[i][m],
|
||||
me,update->ntimestep);
|
||||
|
@ -269,10 +269,10 @@ void Neighbor::dihedral_partial()
|
|||
atom3 = atom->map(dihedral_atom3[i][m]);
|
||||
atom4 = atom->map(dihedral_atom4[i][m]);
|
||||
if (atom1 == -1 || atom2 == -1 || atom3 == -1 || atom4 == -1) {
|
||||
char str[128],fstr[128];
|
||||
sprintf(fstr,"Dihedral atoms %%d %%d %%d %%d "
|
||||
"missing on proc %%d at step %s",BIGINT_FORMAT);
|
||||
sprintf(str,fstr,
|
||||
char str[128];
|
||||
sprintf(str,
|
||||
"Dihedral atoms %d %d %d %d missing on proc %d at step "
|
||||
BIGINT_FORMAT,
|
||||
dihedral_atom1[i][m],dihedral_atom2[i][m],
|
||||
dihedral_atom3[i][m],dihedral_atom4[i][m],
|
||||
me,update->ntimestep);
|
||||
|
@ -320,10 +320,10 @@ void Neighbor::improper_all()
|
|||
atom3 = atom->map(improper_atom3[i][m]);
|
||||
atom4 = atom->map(improper_atom4[i][m]);
|
||||
if (atom1 == -1 || atom2 == -1 || atom3 == -1 || atom4 == -1) {
|
||||
char str[128],fstr[128];
|
||||
sprintf(fstr,"Improper atoms %%d %%d %%d %%d "
|
||||
"missing on proc %%d at step %s",BIGINT_FORMAT);
|
||||
sprintf(str,fstr,
|
||||
char str[128];
|
||||
sprintf(str,
|
||||
"Improper atoms %d %d %d %d missing on proc %d at step "
|
||||
BIGINT_FORMAT,
|
||||
improper_atom1[i][m],improper_atom2[i][m],
|
||||
improper_atom3[i][m],improper_atom4[i][m],
|
||||
me,update->ntimestep);
|
||||
|
@ -372,10 +372,10 @@ void Neighbor::improper_partial()
|
|||
atom3 = atom->map(improper_atom3[i][m]);
|
||||
atom4 = atom->map(improper_atom4[i][m]);
|
||||
if (atom1 == -1 || atom2 == -1 || atom3 == -1 || atom4 == -1) {
|
||||
char str[128],fstr[128];
|
||||
sprintf(fstr,"Improper atoms %%d %%d %%d %%d "
|
||||
"missing on proc %%d at step %s",BIGINT_FORMAT);
|
||||
sprintf(str,fstr,
|
||||
char str[128];
|
||||
sprintf(str,
|
||||
"Improper atoms %d %d %d %d missing on proc %d at step "
|
||||
BIGINT_FORMAT,
|
||||
improper_atom1[i][m],improper_atom2[i][m],
|
||||
improper_atom3[i][m],improper_atom4[i][m],
|
||||
me,update->ntimestep);
|
||||
|
|
|
@ -273,9 +273,7 @@ void Output::write(bigint ntimestep)
|
|||
char *file = new char[strlen(restart1) + 16];
|
||||
char *ptr = strchr(restart1,'*');
|
||||
*ptr = '\0';
|
||||
char fstr[16];
|
||||
sprintf(fstr,"%%s%s%%s",BIGINT_FORMAT);
|
||||
sprintf(file,fstr,restart1,ntimestep,ptr+1);
|
||||
sprintf(file,"%s" BIGINT_FORMAT "%s",restart1,ntimestep,ptr+1);
|
||||
*ptr = '*';
|
||||
restart->write(file);
|
||||
delete [] file;
|
||||
|
@ -336,9 +334,7 @@ void Output::write_restart(bigint ntimestep)
|
|||
char *file = new char[strlen(restart1) + 16];
|
||||
char *ptr = strchr(restart1,'*');
|
||||
*ptr = '\0';
|
||||
char fstr[16];
|
||||
sprintf(fstr,"%%s%s%%s",BIGINT_FORMAT);
|
||||
sprintf(file,fstr,restart1,ntimestep,ptr+1);
|
||||
sprintf(file,"%s" BIGINT_FORMAT "%s",restart1,ntimestep,ptr+1);
|
||||
*ptr = '*';
|
||||
restart->write(file);
|
||||
delete [] file;
|
||||
|
|
|
@ -452,10 +452,8 @@ void ReadData::atoms()
|
|||
MPI_Allreduce(&tmp,&natoms,1,MPI_LMP_BIGINT,MPI_SUM,world);
|
||||
|
||||
if (me == 0) {
|
||||
char str[32];
|
||||
sprintf(str," %s atoms\n",BIGINT_FORMAT);
|
||||
if (screen) fprintf(screen,str,natoms);
|
||||
if (logfile) fprintf(logfile,str,natoms);
|
||||
if (screen) fprintf(screen," " BIGINT_FORMAT " atoms\n",natoms);
|
||||
if (logfile) fprintf(logfile," " BIGINT_FORMAT " atoms\n",natoms);
|
||||
}
|
||||
|
||||
if (natoms != atom->natoms) error->all("Did not assign all atoms correctly");
|
||||
|
@ -545,10 +543,8 @@ void ReadData::velocities()
|
|||
}
|
||||
|
||||
if (me == 0) {
|
||||
char str[32];
|
||||
sprintf(str," %s velocities\n",BIGINT_FORMAT);
|
||||
if (screen) fprintf(screen,str,natoms);
|
||||
if (logfile) fprintf(logfile,str,natoms);
|
||||
if (screen) fprintf(screen," " BIGINT_FORMAT " velocities\n",natoms);
|
||||
if (logfile) fprintf(logfile," " BIGINT_FORMAT " velocities\n",natoms);
|
||||
}
|
||||
}
|
||||
|
||||
|
@ -591,10 +587,8 @@ void ReadData::bonds()
|
|||
if (!force->newton_bond) factor = 2;
|
||||
|
||||
if (me == 0) {
|
||||
char str[32];
|
||||
sprintf(str," %s bonds\n",BIGINT_FORMAT);
|
||||
if (screen) fprintf(screen,str,sum/factor);
|
||||
if (logfile) fprintf(logfile,str,sum/factor);
|
||||
if (screen) fprintf(screen," " BIGINT_FORMAT " bonds\n",sum/factor);
|
||||
if (logfile) fprintf(logfile," " BIGINT_FORMAT " bonds\n",sum/factor);
|
||||
}
|
||||
if (sum != factor*atom->nbonds) error->all("Bonds assigned incorrectly");
|
||||
}
|
||||
|
@ -638,10 +632,8 @@ void ReadData::angles()
|
|||
if (!force->newton_bond) factor = 3;
|
||||
|
||||
if (me == 0) {
|
||||
char str[32];
|
||||
sprintf(str," %s angles\n",BIGINT_FORMAT);
|
||||
if (screen) fprintf(screen,str,sum/factor);
|
||||
if (logfile) fprintf(logfile,str,sum/factor);
|
||||
if (screen) fprintf(screen," " BIGINT_FORMAT " angles\n",sum/factor);
|
||||
if (logfile) fprintf(logfile," " BIGINT_FORMAT " angles\n",sum/factor);
|
||||
}
|
||||
if (sum != factor*atom->nangles) error->all("Angles assigned incorrectly");
|
||||
}
|
||||
|
@ -685,10 +677,8 @@ void ReadData::dihedrals()
|
|||
if (!force->newton_bond) factor = 4;
|
||||
|
||||
if (me == 0) {
|
||||
char str[32];
|
||||
sprintf(str," %s dihedrals\n",BIGINT_FORMAT);
|
||||
if (screen) fprintf(screen,str,sum/factor);
|
||||
if (logfile) fprintf(logfile,str,sum/factor);
|
||||
if (screen) fprintf(screen," " BIGINT_FORMAT " dihedrals\n",sum/factor);
|
||||
if (logfile) fprintf(logfile," " BIGINT_FORMAT " dihedrals\n",sum/factor);
|
||||
}
|
||||
if (sum != factor*atom->ndihedrals)
|
||||
error->all("Dihedrals assigned incorrectly");
|
||||
|
@ -733,10 +723,8 @@ void ReadData::impropers()
|
|||
if (!force->newton_bond) factor = 4;
|
||||
|
||||
if (me == 0) {
|
||||
char str[32];
|
||||
sprintf(str," %s impropers\n",BIGINT_FORMAT);
|
||||
if (screen) fprintf(screen,str,sum/factor);
|
||||
if (logfile) fprintf(logfile,str,sum/factor);
|
||||
if (screen) fprintf(screen," " BIGINT_FORMAT " impropers\n",sum/factor);
|
||||
if (logfile) fprintf(logfile," " BIGINT_FORMAT " impropers\n",sum/factor);
|
||||
}
|
||||
if (sum != factor*atom->nimpropers)
|
||||
error->all("Impropers assigned incorrectly");
|
||||
|
|
|
@ -299,38 +299,34 @@ void ReadRestart::command(int narg, char **arg)
|
|||
MPI_Allreduce(&nblocal,&natoms,1,MPI_LMP_BIGINT,MPI_SUM,world);
|
||||
|
||||
if (me == 0) {
|
||||
char str[32];
|
||||
sprintf(str," %s atoms\n",BIGINT_FORMAT);
|
||||
if (screen) fprintf(screen,str,natoms);
|
||||
if (logfile) fprintf(logfile,str,natoms);
|
||||
if (screen) fprintf(screen," " BIGINT_FORMAT " atoms\n",natoms);
|
||||
if (logfile) fprintf(logfile," " BIGINT_FORMAT " atoms\n",natoms);
|
||||
}
|
||||
|
||||
if (natoms != atom->natoms) error->all("Did not assign all atoms correctly");
|
||||
|
||||
if (me == 0) {
|
||||
if (atom->nbonds) {
|
||||
char str[32];
|
||||
sprintf(str," %s bonds\n",BIGINT_FORMAT);
|
||||
if (screen) fprintf(screen,str,atom->nbonds);
|
||||
if (logfile) fprintf(logfile,str,atom->nbonds);
|
||||
if (screen) fprintf(screen," " BIGINT_FORMAT " bonds\n",atom->nbonds);
|
||||
if (logfile) fprintf(logfile," " BIGINT_FORMAT " bonds\n",atom->nbonds);
|
||||
}
|
||||
if (atom->nangles) {
|
||||
char str[32];
|
||||
sprintf(str," %s angles\n",BIGINT_FORMAT);
|
||||
if (screen) fprintf(screen,str,atom->nangles);
|
||||
if (logfile) fprintf(logfile,str,atom->nangles);
|
||||
if (screen) fprintf(screen," " BIGINT_FORMAT " angles\n",
|
||||
atom->nangles);
|
||||
if (logfile) fprintf(logfile," " BIGINT_FORMAT " angles\n",
|
||||
atom->nangles);
|
||||
}
|
||||
if (atom->ndihedrals) {
|
||||
char str[32];
|
||||
sprintf(str," %s dihedrals\n",BIGINT_FORMAT);
|
||||
if (screen) fprintf(screen,str,atom->ndihedrals);
|
||||
if (logfile) fprintf(logfile,str,atom->ndihedrals);
|
||||
if (screen) fprintf(screen," " BIGINT_FORMAT " dihedrals\n",
|
||||
atom->ndihedrals);
|
||||
if (logfile) fprintf(logfile," " BIGINT_FORMAT " dihedrals\n",
|
||||
atom->ndihedrals);
|
||||
}
|
||||
if (atom->nimpropers) {
|
||||
char str[32];
|
||||
sprintf(str," %s impropers\n",BIGINT_FORMAT);
|
||||
if (screen) fprintf(screen,str,atom->nimpropers);
|
||||
if (logfile) fprintf(logfile,str,atom->nimpropers);
|
||||
if (screen) fprintf(screen," " BIGINT_FORMAT " impropers\n",
|
||||
atom->nimpropers);
|
||||
if (logfile) fprintf(logfile," " BIGINT_FORMAT " impropers\n",
|
||||
atom->nimpropers);
|
||||
}
|
||||
}
|
||||
|
||||
|
|
|
@ -370,39 +370,35 @@ void Replicate::command(int narg, char **arg)
|
|||
MPI_Allreduce(&nblocal,&natoms,1,MPI_LMP_BIGINT,MPI_SUM,world);
|
||||
|
||||
if (me == 0) {
|
||||
char str[32];
|
||||
sprintf(str," %s atoms\n",BIGINT_FORMAT);
|
||||
if (screen) fprintf(screen,str,natoms);
|
||||
if (logfile) fprintf(logfile,str,natoms);
|
||||
if (screen) fprintf(screen," " BIGINT_FORMAT " atoms\n",natoms);
|
||||
if (logfile) fprintf(logfile," " BIGINT_FORMAT " atoms\n",natoms);
|
||||
}
|
||||
|
||||
if (natoms != atom->natoms)
|
||||
error->all("Replicate did not assign all atoms correctly");
|
||||
|
||||
|
||||
if (me == 0) {
|
||||
if (atom->nbonds) {
|
||||
char str[32];
|
||||
sprintf(str," %s bonds\n",BIGINT_FORMAT);
|
||||
if (screen) fprintf(screen,str,atom->nbonds);
|
||||
if (logfile) fprintf(logfile,str,atom->nbonds);
|
||||
if (screen) fprintf(screen," " BIGINT_FORMAT " bonds\n",atom->nbonds);
|
||||
if (logfile) fprintf(logfile," " BIGINT_FORMAT " bonds\n",atom->nbonds);
|
||||
}
|
||||
if (atom->nangles) {
|
||||
char str[32];
|
||||
sprintf(str," %s angles\n",BIGINT_FORMAT);
|
||||
if (screen) fprintf(screen,str,atom->nangles);
|
||||
if (logfile) fprintf(logfile,str,atom->nangles);
|
||||
if (screen) fprintf(screen," " BIGINT_FORMAT " angles\n",
|
||||
atom->nangles);
|
||||
if (logfile) fprintf(logfile," " BIGINT_FORMAT " angles\n",
|
||||
atom->nangles);
|
||||
}
|
||||
if (atom->ndihedrals) {
|
||||
char str[32];
|
||||
sprintf(str," %s dihedrals\n",BIGINT_FORMAT);
|
||||
if (screen) fprintf(screen,str,atom->ndihedrals);
|
||||
if (logfile) fprintf(logfile,str,atom->ndihedrals);
|
||||
if (screen) fprintf(screen," " BIGINT_FORMAT " dihedrals\n",
|
||||
atom->ndihedrals);
|
||||
if (logfile) fprintf(logfile," " BIGINT_FORMAT " dihedrals\n",
|
||||
atom->ndihedrals);
|
||||
}
|
||||
if (atom->nimpropers) {
|
||||
char str[32];
|
||||
sprintf(str," %s impropers\n",BIGINT_FORMAT);
|
||||
if (screen) fprintf(screen,str,atom->nimpropers);
|
||||
if (logfile) fprintf(logfile,str,atom->nimpropers);
|
||||
if (screen) fprintf(screen," " BIGINT_FORMAT " impropers\n",
|
||||
atom->nimpropers);
|
||||
if (logfile) fprintf(logfile," " BIGINT_FORMAT " impropers\n",
|
||||
atom->nimpropers);
|
||||
}
|
||||
}
|
||||
|
||||
|
|
|
@ -369,19 +369,19 @@ bigint Thermo::lost_check()
|
|||
// error message
|
||||
|
||||
if (lostflag == ERROR) {
|
||||
char fstr[64],str[64];
|
||||
sprintf(fstr,
|
||||
"Lost atoms: original %s current %s",BIGINT_FORMAT,BIGINT_FORMAT);
|
||||
sprintf(str,fstr,atom->natoms,ntotal);
|
||||
char str[64];
|
||||
sprintf(str,
|
||||
"Lost atoms: original " BIGINT_FORMAT " current " BIGINT_FORMAT,
|
||||
atom->natoms,ntotal);
|
||||
error->all(str);
|
||||
}
|
||||
|
||||
// warning message
|
||||
|
||||
char fstr[64],str[64];
|
||||
sprintf(fstr,
|
||||
"Lost atoms: original %s current %s",BIGINT_FORMAT,BIGINT_FORMAT);
|
||||
sprintf(str,fstr,atom->natoms,ntotal);
|
||||
char str[64];
|
||||
sprintf(str,
|
||||
"Lost atoms: original " BIGINT_FORMAT " current " BIGINT_FORMAT,
|
||||
atom->natoms,ntotal);
|
||||
if (me == 0) error->warning(str,0);
|
||||
lostbefore = 1;
|
||||
return ntotal;
|
||||
|
@ -514,8 +514,8 @@ void Thermo::modify_params(int narg, char **arg)
|
|||
if (ptr == NULL)
|
||||
error->all("Thermo_modify int format does not contain d character");
|
||||
*ptr = '\0';
|
||||
sprintf(format_bigint_user,"%s%s%s",format_int_user,
|
||||
BIGINT_FORMAT,ptr+1);
|
||||
sprintf(format_bigint_user,"%s" BIGINT_FORMAT "%s",
|
||||
format_int_user,ptr+1);
|
||||
*ptr = 'd';
|
||||
} else if (strcmp(arg[iarg+1],"float") == 0) {
|
||||
if (format_float_user) delete [] format_float_user;
|
||||
|
|
|
@ -86,9 +86,7 @@ void WriteRestart::command(int narg, char **arg)
|
|||
|
||||
if (ptr = strchr(arg[0],'*')) {
|
||||
*ptr = '\0';
|
||||
char fstr[16];
|
||||
sprintf(fstr,"%%s%s%%s",BIGINT_FORMAT);
|
||||
sprintf(file,fstr,arg[0],update->ntimestep,ptr+1);
|
||||
sprintf(file,"%s" BIGINT_FORMAT "%s",arg[0],update->ntimestep,ptr+1);
|
||||
} else strcpy(file,arg[0]);
|
||||
|
||||
// init entire system since comm->exchange is done
|
||||
|
|
Loading…
Reference in New Issue