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git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@5627 f3b2605a-c512-4ea7-a41b-209d697bcdaa

This commit is contained in:
sjplimp 2011-02-11 15:37:55 +00:00
parent b754d37a02
commit 557c982bf4
4 changed files with 13 additions and 7 deletions
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2
src/KSPACE/ewald.cpp
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@ -130,7 +130,7 @@ void Ewald::init()
// setup K-space resolution
g_ewald = (1.35 - 0.15*log(precision))/cutoff;
if (!gewaldflag) g_ewald = (1.35 - 0.15*log(precision))/cutoff;
gsqmx = -4.0*g_ewald*g_ewald*log(precision);
if (comm->me == 0) {

3
src/kspace.cpp
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@ -64,7 +64,8 @@ void KSpace::modify_params(int narg, char **arg)
if (slab_volfactor <= 1.0)
error->all("Bad kspace_modify slab parameter");
if (slab_volfactor < 2.0 && comm->me == 0)
error->warning("Kspace_modify slab param < 2.0 may cause unphysical behavior");
error->warning("Kspace_modify slab param < 2.0 may "
"cause unphysical behavior");
slabflag = 1;
} else error->all("Illegal kspace_modify command");
}

2
src/variable.cpp
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@ -2817,7 +2817,7 @@ int Variable::special_function(char *word, char *contents, Tree **tree,
if (compute) {
double *vec;
if (index) vec = &compute->array[0][index];
if (index) vec = &compute->array[0][index-1];
else vec = compute->vector;
int j = 0;

13
src/velocity.cpp
View File

@ -397,10 +397,6 @@ void Velocity::set(int narg, char **arg)
// check variables
int dimension = domain->dimension;
if (dimension == 2 && zstyle)
error->all("Cannot set z velocity for 2d simulation");
if (xstr) {
xvar = input->variable->find(xstr);
if (xvar < 0) error->all("Variable name for velocity set does not exist");
@ -429,6 +425,15 @@ void Velocity::set(int narg, char **arg)
varflag = EQUAL;
else varflag = CONSTANT;
// error check for 2d models
if (domain->dimension == 2) {
if (zstyle == CONSTANT && vz != 0.0)
error->all("Cannot set non-zero z velocity for 2d simulation");
if (zstyle == EQUAL || zstyle == ATOM)
error->all("Cannot set varaible z velocity for 2d simulation");
}
// allocate vfield array if necessary
double **vfield = NULL;