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git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@6263 f3b2605a-c512-4ea7-a41b-209d697bcdaa

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This commit is contained in:
sjplimp
2011-05-31 22:36:53 +00:00
parent 7af10d8e0f
commit 5bf395f4d7
9 changed files with 107 additions and 76 deletions
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73
src/input.cpp
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@ -418,7 +418,6 @@ int Input::execute_command()
else if (!strcmp(command,"shell")) shell();
else if (!strcmp(command,"variable")) variable_command();
else if (!strcmp(command,"accelerator")) accelerator();
else if (!strcmp(command,"angle_coeff")) angle_coeff();
else if (!strcmp(command,"angle_style")) angle_style();
else if (!strcmp(command,"atom_modify")) atom_modify();
@ -449,6 +448,7 @@ int Input::execute_command()
else if (!strcmp(command,"neigh_modify")) neigh_modify();
else if (!strcmp(command,"neighbor")) neighbor_command();
else if (!strcmp(command,"newton")) newton();
else if (!strcmp(command,"package")) package();
else if (!strcmp(command,"pair_coeff")) pair_coeff();
else if (!strcmp(command,"pair_modify")) pair_modify();
else if (!strcmp(command,"pair_style")) pair_style();
@ -459,6 +459,7 @@ int Input::execute_command()
else if (!strcmp(command,"restart")) restart();
else if (!strcmp(command,"run_style")) run_style();
else if (!strcmp(command,"special_bonds")) special_bonds();
else if (!strcmp(command,"suffix")) suffix();
else if (!strcmp(command,"thermo")) thermo();
else if (!strcmp(command,"thermo_modify")) thermo_modify();
else if (!strcmp(command,"thermo_style")) thermo_style();
@ -803,27 +804,6 @@ void Input::variable_command()
one function for each LAMMPS-specific input script command
------------------------------------------------------------------------- */
void Input::accelerator()
{
if (domain->box_exist)
error->all("Accelerator command after simulation box is defined");
if (narg < 1) error->all("Illegal accelerator command");
if (strcmp(arg[0],"off") == 0) {
if (narg != 1) error->all("Illegal accelerator command");
lmp->accelerator = 0;
return;
} else if (strcmp(arg[0],"on") == 0) {
if (narg != 1) error->all("Illegal accelerator command");
lmp->accelerator = 1;
return;
} else if (strcmp(arg[0],"cuda") == 0) {
if (!lmp->cuda) error->all("Accelerator cuda command without "
"USER-CUDA package installed");
lmp->cuda->accelerator(narg-1,&arg[1]);
} else error->all("Illegal accelerator command");
}
/* ---------------------------------------------------------------------- */
void Input::angle_coeff()
@ -862,7 +842,7 @@ void Input::atom_style()
if (narg < 1) error->all("Illegal atom_style command");
if (domain->box_exist)
error->all("Atom_style command after simulation box is defined");
atom->create_avec(arg[0],narg-1,&arg[1],lmp->asuffix);
atom->create_avec(arg[0],narg-1,&arg[1],lmp->suffix);
}
/* ---------------------------------------------------------------------- */
@ -909,7 +889,7 @@ void Input::communicate()
void Input::compute()
{
modify->add_compute(narg,arg,lmp->asuffix);
modify->add_compute(narg,arg,lmp->suffix);
}
/* ---------------------------------------------------------------------- */
@ -987,7 +967,7 @@ void Input::dump_modify()
void Input::fix()
{
modify->add_fix(narg,arg,lmp->asuffix);
modify->add_fix(narg,arg,lmp->suffix);
}
/* ---------------------------------------------------------------------- */
@ -1127,6 +1107,21 @@ void Input::newton()
/* ---------------------------------------------------------------------- */
void Input::package()
{
if (domain->box_exist)
error->all("Package command after simulation box is defined");
if (narg < 1) error->all("Illegal package command");
if (strcmp(arg[0],"cuda") == 0) {
if (!lmp->cuda)
error->all("Package cuda command without USER-CUDA installed");
lmp->cuda->accelerator(narg-1,&arg[1]);
} else error->all("Illegal package command");
}
/* ---------------------------------------------------------------------- */
void Input::pair_coeff()
{
if (domain->box_exist == 0)
@ -1157,7 +1152,7 @@ void Input::pair_style()
force->pair->settings(narg-1,&arg[1]);
return;
}
force->create_pair(arg[0],lmp->asuffix);
force->create_pair(arg[0],lmp->suffix);
if (force->pair) force->pair->settings(narg-1,&arg[1]);
}
@ -1216,7 +1211,7 @@ void Input::run_style()
{
if (domain->box_exist == 0)
error->all("Run_style command before simulation box is defined");
update->create_integrate(narg,arg,lmp->asuffix);
update->create_integrate(narg,arg,lmp->suffix);
}
/* ---------------------------------------------------------------------- */
@ -1252,6 +1247,30 @@ void Input::special_bonds()
/* ---------------------------------------------------------------------- */
void Input::suffix()
{
if (narg != 1) error->all("Illegal package command");
if (strcmp(arg[0],"off") == 0) lmp->suffix_enable = 0;
else if (strcmp(arg[0],"on") == 0) lmp->suffix_enable = 1;
else if (strcmp(arg[0],"opt") == 0 || strcmp(arg[0],"gpu") == 0 ||
strcmp(arg[0],"cuda") == 0) {
delete [] lmp->suffix;
int n = strlen(arg[0]) + 1;
lmp->suffix = new char[n];
strcpy(lmp->suffix,arg[0]);
lmp->suffix_enable = 1;
if (!lmp->cuda && strcmp(lmp->suffix,"cuda") == 0)
error->all("Cannot use suffix cuda without USER-CUDA installed");
if (lmp->cuda && strcmp(lmp->suffix,"cuda") != 0 && me == 0)
error->warning("Non-cuda suffix used with USER-CUDA mode enabled");
} else error->all("Illegal suffix command");
}
/* ---------------------------------------------------------------------- */
void Input::thermo()
{
if (narg != 1) error->all("Illegal thermo command");