diff --git a/src/GPU/fix_gpu.cpp b/src/GPU/fix_gpu.cpp
index 081eb3a3a254a67cc9020d50ea77e74c40796307..3e5181105989fc75798591f101f7838516c15d82 100644
--- a/src/GPU/fix_gpu.cpp
+++ b/src/GPU/fix_gpu.cpp
@@ -108,17 +108,17 @@ FixGPU::FixGPU(LAMMPS *lmp, int narg, char **arg) :
else if (strcmp(arg[iarg]+1,"hybrid") == 0) _gpu_mode = GPU_HYB_NEIGH;
else error->all(FLERR,"Illegal package gpu command");
iarg += 2;
+ } else if (strcmp(arg[iarg],"newton") == 0) {
+ if (iarg+2 > narg) error->all(FLERR,"Illegal package gpu command");
+ if (strcmp(arg[iarg]+1,"off") == 0) newtonflag = 0;
+ else if (strcmp(arg[iarg]+1,"on") == 0) newtonflag = 1;
+ else error->all(FLERR,"Illegal package gpu command");
} else if (strcmp(arg[iarg],"split") == 0) {
if (iarg+2 > narg) error->all(FLERR,"Illegal package gpu command");
_particle_split = force->numeric(FLERR,arg[iarg+1]);
if (_particle_split == 0.0 || _particle_split > 1.0)
error->all(FLERR,"Illegal package GPU command");
iarg += 2;
- } else if (strcmp(arg[iarg],"newton") == 0) {
- if (iarg+2 > narg) error->all(FLERR,"Illegal package gpu command");
- if (strcmp(arg[iarg]+1,"off") == 0) newtonflag = 0;
- else if (strcmp(arg[iarg]+1,"on") == 0) newtonflag = 1;
- else error->all(FLERR,"Illegal package gpu command");
} else if (strcmp(arg[iarg],"gpuID") == 0) {
if (iarg+3 > narg) error->all(FLERR,"Illegal package gpu command");
first_gpu = force->inumeric(FLERR,arg[iarg+1]);
diff --git a/src/input.cpp b/src/input.cpp
index e43932ec2a8bf9cfe842c3d2087e320d4420b2cc..4b6e27880f2ca694b94bcb49c373a0555feed974 100644
--- a/src/input.cpp
+++ b/src/input.cpp
@@ -642,7 +642,7 @@ void Input::clear()
if (narg > 0) error->all(FLERR,"Illegal clear command");
lmp->destroy();
lmp->create();
- lmp->post_create();
+ lmp->post_create(0,NULL,NULL,NULL);
}
/* ---------------------------------------------------------------------- */
diff --git a/src/lammps.cpp b/src/lammps.cpp
index b35d519c8ff65efe108c00bc8e4718ff04627856..287866fe630703d333c0811253640771046bafa3 100644
--- a/src/lammps.cpp
+++ b/src/lammps.cpp
@@ -92,6 +92,10 @@ LAMMPS::LAMMPS(int narg, char **arg, MPI_Comm communicator)
int wdfirst,wdlast;
int kkfirst,kklast;
+ int npack = 0;
+ int *pfirst = NULL;
+ int *plast = NULL;
+
int iarg = 1;
while (iarg < narg) {
if (strcmp(arg[iarg],"-partition") == 0 ||
@@ -165,6 +169,22 @@ LAMMPS::LAMMPS(int narg, char **arg, MPI_Comm communicator)
kkfirst = iarg;
while (iarg < narg && arg[iarg][0] != '-') iarg++;
kklast = iarg;
+ } else if (strcmp(arg[iarg],"-package") == 0 ||
+ strcmp(arg[iarg],"-pk") == 0) {
+ if (iarg+2 > narg)
+ error->universe_all(FLERR,"Invalid command-line argument");
+ memory->grow(pfirst,npack+1,"lammps:pfirst");
+ memory->grow(plast,npack+1,"lammps:plast");
+ // delimit args for package command invocation
+ // any package arg with leading "-" will be followed by numeric digit
+ iarg++;
+ pfirst[npack] = iarg;
+ while (iarg < narg) {
+ if (arg[iarg][0] != '-') iarg++;
+ else if (isdigit(arg[iarg][1])) iarg++;
+ else break;
+ }
+ plast[npack++] = iarg;
} else if (strcmp(arg[iarg],"-suffix") == 0 ||
strcmp(arg[iarg],"-sf") == 0) {
if (iarg+2 > narg)
@@ -480,7 +500,9 @@ LAMMPS::LAMMPS(int narg, char **arg, MPI_Comm communicator)
// allocate top-level classes
create();
- post_create();
+ post_create(npack,pfirst,plast,arg);
+ memory->destroy(pfirst);
+ memory->destroy(plast);
// if helpflag set, print help and quit
@@ -603,7 +625,7 @@ void LAMMPS::create()
so that package-specific core classes have been instantiated
------------------------------------------------------------------------- */
-void LAMMPS::post_create()
+void LAMMPS::post_create(int npack, int *pfirst, int *plast, char **arg)
{
// default package commands triggered by "-c on" and "-k on"
@@ -644,6 +666,22 @@ void LAMMPS::post_create()
if (suffix2) {
if (strcmp(suffix,"omp") == 0) input->one("package omp 0");
}
+
+ // invoke any command-line package commands
+
+ if (npack) {
+ char str[128];
+ for (int i = 0; i < npack; i++) {
+ strcpy(str,"package");
+ for (int j = pfirst[i]; j < plast[i]; j++) {
+ if (strlen(str) + strlen(arg[j]) + 2 > 128)
+ error->all(FLERR,"Too many -pk arguments in command line");
+ strcat(str," ");
+ strcpy(str,arg[j]);
+ }
+ input->one(str);
+ }
+ }
}
/* ----------------------------------------------------------------------
@@ -705,14 +743,16 @@ void LAMMPS::help()
"\nCommand line options:\n\n"
"-cuda on/off : turn CUDA mode on or off (-c)\n"
"-echo none/screen/log/both : echoing of input script (-e)\n"
- "-in filename : read input from file, not stdin (-i)\n"
"-help : print this help message (-h)\n"
+ "-in filename : read input from file, not stdin (-i)\n"
"-kokkos on/off ... : turn KOKKOS mode on or off (-k)\n"
"-log none/filename : where to send log output (-l)\n"
"-nocite : disable writing log.cite file (-nc)\n"
+ "-package style ... : invoke package command (-pk)\n"
"-partition size1 size2 ... : assign partition sizes (-p)\n"
"-plog basename : basename for partition logs (-pl)\n"
"-pscreen basename : basename for partition screens (-ps)\n"
+ "-restart rfile dfile ... : convert restart to data file (-r)\n"
"-reorder topology-specs : processor reordering (-r)\n"
"-screen none/filename : where to send screen output (-sc)\n"
"-suffix cuda/gpu/opt/omp : style suffix to apply (-sf)\n"
diff --git a/src/lammps.h b/src/lammps.h
index 998cf3b95ff36561cac57f7478089a434591b09a..8ba480becd80dbe60b3e9fb8a77298dfbf1407b8 100644
--- a/src/lammps.h
+++ b/src/lammps.h
@@ -54,7 +54,7 @@ class LAMMPS {
LAMMPS(int, char **, MPI_Comm);
~LAMMPS();
void create();
- void post_create();
+ void post_create(int, int *, int *, char **);
void init();
void destroy();
diff --git a/src/modify.cpp b/src/modify.cpp
index 47bf41cd40cacd00b7b639bf52b0a11993685ff7..3abb15dd4470c279a4f1eb806d62bb74a42479b8 100644
--- a/src/modify.cpp
+++ b/src/modify.cpp
@@ -661,7 +661,7 @@ void Modify::add_fix(int narg, char **arg, int trysuffix)
// MUST change NEXCEPT above when add new fix to this list
const char *exceptions[NEXCEPT] =
- {"GPU","OMP","Intel","property/atom","cmap"};
+ {"GPU","OMP","INTEL","property/atom","cmap"};
if (domain->box_exist == 0) {
int m;