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git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@4941 f3b2605a-c512-4ea7-a41b-209d697bcdaa

This commit is contained in:
sjplimp 2010-10-01 17:12:25 +00:00
parent 39443ba45c
commit f4f63949b6
4 changed files with 7 additions and 11 deletions
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6
src/REAX/pair_reax.cpp
View File

@ -254,7 +254,7 @@ void PairREAX::write_reax_positions()
FORTRAN(rsmall, RSMALL).na_local = nlocal; FORTRAN(rsmall, RSMALL).na_local = nlocal;
if (nlocal+nghost > ReaxParams::nat) if (nlocal+nghost > ReaxParams::nat)
error->one("reax_defs.h::NATDEF too small"); error->one("Reax_defs.h setting for NATDEF is too small");
jx = 0; jx = 0;
jy = ReaxParams::nat; jy = ReaxParams::nat;
@ -338,7 +338,7 @@ void PairREAX::write_reax_vlist()
jjj = i+1; jjj = i+1;
} }
if (nvpair >= nvpairmax) if (nvpair >= nvpairmax)
error->one("reax_defs.h::NNEIGHMAXDEF too small"); error->one("Reax_defs.h setting for NNEIGHMAXDEF is too small");
FORTRAN(cbkpairs, CBKPAIRS).nvl1[nvpair] = iii; FORTRAN(cbkpairs, CBKPAIRS).nvl1[nvpair] = iii;
FORTRAN(cbkpairs, CBKPAIRS).nvl2[nvpair] = jjj; FORTRAN(cbkpairs, CBKPAIRS).nvl2[nvpair] = jjj;
@ -397,7 +397,7 @@ void PairREAX::write_reax_vlist()
jjj = j+1; jjj = j+1;
if (nvpair >= nvpairmax) if (nvpair >= nvpairmax)
error->one("reax_defs.h::NNEIGHMAXDEF too small"); error->one("Reax_defs.h setting for NNEIGHMAXDEF is too small");
FORTRAN(cbkpairs, CBKPAIRS).nvl1[nvpair] = iii; FORTRAN(cbkpairs, CBKPAIRS).nvl1[nvpair] = iii;
FORTRAN(cbkpairs, CBKPAIRS).nvl2[nvpair] = jjj; FORTRAN(cbkpairs, CBKPAIRS).nvl2[nvpair] = jjj;

4
src/REPLICA/fix_neb.cpp
View File

@ -46,10 +46,6 @@ FixNEB::FixNEB(LAMMPS *lmp, int narg, char **arg) :
nreplica = universe->nworlds; nreplica = universe->nworlds;
ireplica = universe->iworld; ireplica = universe->iworld;
if (nreplica == 1)
error->all("Cannot use fix neb without multiple replicas");
if (nreplica != universe->nprocs)
error->all("Can only use NEB with 1-processor replicas");
if (ireplica > 0) procprev = universe->root_proc[ireplica-1]; if (ireplica > 0) procprev = universe->root_proc[ireplica-1];
else procprev = -1; else procprev = -1;

6
src/REPLICA/neb.cpp
View File

@ -92,7 +92,7 @@ void NEB::command(int narg, char **arg)
if (nreplica == 1) error->all("Cannot use NEB with a single replica"); if (nreplica == 1) error->all("Cannot use NEB with a single replica");
if (nreplica != universe->nprocs) if (nreplica != universe->nprocs)
error->all("Cannot use NEB with multi-processor replicas"); error->all("Can only use NEB with 1-processor replicas");
if (atom->sortfreq > 0) if (atom->sortfreq > 0)
error->all("Cannot use NEB with atom_modify sort enabled"); error->all("Cannot use NEB with atom_modify sort enabled");
if (atom->map_style == 0) if (atom->map_style == 0)
@ -233,7 +233,7 @@ void NEB::command(int narg, char **arg)
void NEB::readfile(char *file) void NEB::readfile(char *file)
{ {
if (me_universe == 0) { if (me_universe == 0) {
if (screen) fprintf(screen,"Reading NEB target file %s ...\n",file); if (screen) fprintf(screen,"Reading NEB coordinate file %s ...\n",file);
open(file); open(file);
} }
@ -276,7 +276,7 @@ void NEB::readfile(char *file)
if (firstline) { if (firstline) {
if (atom->count_words(bufptr) == 4) firstline = 0; if (atom->count_words(bufptr) == 4) firstline = 0;
else error->all("Incorrect format in NEB target file"); else error->all("Incorrect format in NEB coordinate file");
} }
sscanf(bufptr,"%d %lg %lg %lg",&tag,&xx,&yy,&zz); sscanf(bufptr,"%d %lg %lg %lg",&tag,&xx,&yy,&zz);

2
src/SRD/fix_srd.cpp
View File

@ -171,7 +171,7 @@ FixSRD::FixSRD(LAMMPS *lmp, int narg, char **arg) : Fix(lmp, narg, arg)
if (nevery <= 0) error->all("Illegal fix srd command"); if (nevery <= 0) error->all("Illegal fix srd command");
if (bigexist && biggroup < 0) error->all("Could not find fix srd group ID"); if (bigexist && biggroup < 0) error->all("Could not find fix srd group ID");
if (gridsrd <= 0.0) error->all("Illegal fix srd command"); if (gridsrd <= 0.0) error->all("Illegal fix srd command");
if (temperature_srd <= 0.0) error->all("Invalid fix srd command"); if (temperature_srd <= 0.0) error->all("Illegal fix srd command");
if (seed <= 0) error->all("Illegal fix srd command"); if (seed <= 0) error->all("Illegal fix srd command");
if (radfactor <= 0.0) error->all("Illegal fix srd command"); if (radfactor <= 0.0) error->all("Illegal fix srd command");
if (maxbounceallow < 0) error->all("Illegal fix srd command"); if (maxbounceallow < 0) error->all("Illegal fix srd command");