ICODE-ADC/lammps
4
0
Fork 0
Code Issues Pull Requests Actions Packages Projects Releases Wiki Activity

git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@11777 f3b2605a-c512-4ea7-a41b-209d697bcdaa

Browse Source
This commit is contained in:
sjplimp
2014-04-11 14:46:49 +00:00
parent d45cca6714
commit 0916861315
92 changed files with 252 additions and 318 deletions
Download Patch File Download Diff File Expand all files Collapse all files

13
src/lammps.cpp
View File

@ -67,6 +67,7 @@ LAMMPS::LAMMPS(int narg, char **arg, MPI_Comm communicator)
screen = NULL;
logfile = NULL;
infile = NULL;
// parse input switches
@ -200,6 +201,7 @@ LAMMPS::LAMMPS(int narg, char **arg, MPI_Comm communicator)
if (iarg+1 > narg)
error->universe_all(FLERR,"Invalid command-line argument");
helpflag = 1;
citeflag = 0;
iarg += 1;
} else error->universe_all(FLERR,"Invalid command-line argument");
}
@ -270,7 +272,6 @@ LAMMPS::LAMMPS(int narg, char **arg, MPI_Comm communicator)
screen = universe->uscreen;
logfile = universe->ulogfile;
world = universe->uworld;
infile = NULL;
if (universe->me == 0) {
if (inflag == 0) infile = stdin;
@ -421,7 +422,7 @@ LAMMPS::LAMMPS(int narg, char **arg, MPI_Comm communicator)
// error check on accelerator packages
if (cudaflag == 1 && kokkosflag == 1)
error->all(FLERR,"Cannot use -cuda on and -kokkos on");
error->all(FLERR,"Cannot use -cuda on and -kokkos on together");
// create Cuda class if USER-CUDA installed, unless explicitly switched off
// instantiation creates dummy Cuda class if USER-CUDA is not installed
@ -518,13 +519,20 @@ LAMMPS::~LAMMPS()
delete citeme;
if (universe->nworlds == 1) {
if (screen && screen != stdout) fclose(screen);
if (logfile) fclose(logfile);
logfile = NULL;
if (screen != stdout) screen = NULL;
} else {
if (screen && screen != stdout) fclose(screen);
if (logfile) fclose(logfile);
if (universe->ulogfile) fclose(universe->ulogfile);
logfile = NULL;
if (screen != stdout) screen = NULL;
}
if (infile && infile != stdin) fclose(infile);
if (world != universe->uworld) MPI_Comm_free(&world);
delete cuda;
@ -632,7 +640,6 @@ void LAMMPS::destroy()
delete force;
delete group;
delete output;
delete modify; // modify must come after output, force, update
// since they delete fixes
delete domain; // domain must come after modify