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new MESSAGE package for client/server/coupling

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This commit is contained in:
Steven J. Plimpton
2018-07-23 15:58:33 -06:00
parent 5c21d2aff9
commit 2f55981224
97 changed files with 8885 additions and 104 deletions
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229
src/lammps.cpp
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@ -47,8 +47,8 @@
#include "accelerator_omp.h"
#include "timer.h"
#include "python.h"
#include "memory.h"
#include "version.h"
#include "memory.h"
#include "error.h"
#include "lmpinstalledpkgs.h"
@ -73,12 +73,50 @@ LAMMPS::LAMMPS(int narg, char **arg, MPI_Comm communicator)
output = NULL;
python = NULL;
clientserver = 0;
cslib = NULL;
cscomm = 0;
screen = NULL;
logfile = NULL;
infile = NULL;
initclock = MPI_Wtime();
// check if -mpi is first arg
// if so, then 2 apps were launched with one mpirun command
// this means passed communicator (e.g. MPI_COMM_WORLD) is bigger than LAMMPS
// e.g. for client/server coupling with another code
// communicator needs to shrink to be just LAMMPS
// syntax: -mpi P1 means P1 procs for one app, P-P1 procs for second app
// LAMMPS could be either app, based on proc IDs
// do the following:
// perform an MPI_Comm_split() to create a new LAMMPS-only subcomm
// NOTE: assuming other app is doing the same thing, else will hang!
// re-create universe with subcomm
// store full two-app comm in cscomm
// cscomm is used by CSLIB package to exchange messages w/ other app
// eventually should extend to N > 2 apps launched with one mpirun command
int iarg = 1;
if (narg-iarg >= 2 && (strcmp(arg[iarg],"-mpi") == 0 ||
strcmp(arg[iarg],"-m") == 0)) {
int me,nprocs;
MPI_Comm_rank(communicator,&me);
MPI_Comm_size(communicator,&nprocs);
int p1 = atoi(arg[iarg+1]);
if (p1 <= 0 || p1 >= nprocs)
error->universe_all(FLERR,"Invalid command-line argument");
int which = 0;
if (me >= p1) which = 1;
MPI_Comm subcomm;
MPI_Comm_split(communicator,which,me,&subcomm);
cscomm = communicator;
communicator = subcomm;
delete universe;
universe = new Universe(this,communicator);
}
// parse input switches
int inflag = 0;
@ -107,59 +145,30 @@ LAMMPS::LAMMPS(int narg, char **arg, MPI_Comm communicator)
int *pfirst = NULL;
int *plast = NULL;
int iarg = 1;
iarg = 1;
while (iarg < narg) {
if (strcmp(arg[iarg],"-partition") == 0 ||
strcmp(arg[iarg],"-p") == 0) {
universe->existflag = 1;
if (strcmp(arg[iarg],"-echo") == 0 ||
strcmp(arg[iarg],"-e") == 0) {
if (iarg+2 > narg)
error->universe_all(FLERR,"Invalid command-line argument");
iarg++;
while (iarg < narg && arg[iarg][0] != '-') {
universe->add_world(arg[iarg]);
iarg++;
}
iarg += 2;
} else if (strcmp(arg[iarg],"-help") == 0 ||
strcmp(arg[iarg],"-h") == 0) {
if (iarg+1 > narg)
error->universe_all(FLERR,"Invalid command-line argument");
helpflag = 1;
citeflag = 0;
iarg += 1;
} else if (strcmp(arg[iarg],"-in") == 0 ||
strcmp(arg[iarg],"-i") == 0) {
if (iarg+2 > narg)
error->universe_all(FLERR,"Invalid command-line argument");
inflag = iarg + 1;
iarg += 2;
} else if (strcmp(arg[iarg],"-screen") == 0 ||
strcmp(arg[iarg],"-sc") == 0) {
if (iarg+2 > narg)
error->universe_all(FLERR,"Invalid command-line argument");
screenflag = iarg + 1;
iarg += 2;
} else if (strcmp(arg[iarg],"-log") == 0 ||
strcmp(arg[iarg],"-l") == 0) {
if (iarg+2 > narg)
error->universe_all(FLERR,"Invalid command-line argument");
logflag = iarg + 1;
iarg += 2;
} else if (strcmp(arg[iarg],"-var") == 0 ||
strcmp(arg[iarg],"-v") == 0) {
if (iarg+3 > narg)
error->universe_all(FLERR,"Invalid command-line argument");
iarg += 3;
while (iarg < narg && arg[iarg][0] != '-') iarg++;
} else if (strcmp(arg[iarg],"-echo") == 0 ||
strcmp(arg[iarg],"-e") == 0) {
if (iarg+2 > narg)
error->universe_all(FLERR,"Invalid command-line argument");
iarg += 2;
} else if (strcmp(arg[iarg],"-pscreen") == 0 ||
strcmp(arg[iarg],"-ps") == 0) {
if (iarg+2 > narg)
error->universe_all(FLERR,"Invalid command-line argument");
partscreenflag = iarg + 1;
iarg += 2;
} else if (strcmp(arg[iarg],"-plog") == 0 ||
strcmp(arg[iarg],"-pl") == 0) {
if (iarg+2 > narg)
error->universe_all(FLERR,"Invalid command-line argument");
partlogflag = iarg + 1;
iarg += 2;
} else if (strcmp(arg[iarg],"-kokkos") == 0 ||
strcmp(arg[iarg],"-k") == 0) {
if (iarg+2 > narg)
@ -172,6 +181,26 @@ 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],"-log") == 0 ||
strcmp(arg[iarg],"-l") == 0) {
if (iarg+2 > narg)
error->universe_all(FLERR,"Invalid command-line argument");
logflag = iarg + 1;
iarg += 2;
} else if (strcmp(arg[iarg],"-mpi") == 0 ||
strcmp(arg[iarg],"-m") == 0) {
if (iarg+2 > narg)
error->universe_all(FLERR,"Invalid command-line argument");
if (iarg != 1) error->universe_all(FLERR,"Invalid command-line argument");
iarg += 2;
} else if (strcmp(arg[iarg],"-nocite") == 0 ||
strcmp(arg[iarg],"-nc") == 0) {
citeflag = 0;
iarg++;
} else if (strcmp(arg[iarg],"-package") == 0 ||
strcmp(arg[iarg],"-pk") == 0) {
if (iarg+2 > narg)
@ -188,6 +217,69 @@ LAMMPS::LAMMPS(int narg, char **arg, MPI_Comm communicator)
else break;
}
plast[npack++] = iarg;
} else if (strcmp(arg[iarg],"-partition") == 0 ||
strcmp(arg[iarg],"-p") == 0) {
universe->existflag = 1;
if (iarg+2 > narg)
error->universe_all(FLERR,"Invalid command-line argument");
iarg++;
while (iarg < narg && arg[iarg][0] != '-') {
universe->add_world(arg[iarg]);
iarg++;
}
} else if (strcmp(arg[iarg],"-plog") == 0 ||
strcmp(arg[iarg],"-pl") == 0) {
if (iarg+2 > narg)
error->universe_all(FLERR,"Invalid command-line argument");
partlogflag = iarg + 1;
iarg += 2;
} else if (strcmp(arg[iarg],"-pscreen") == 0 ||
strcmp(arg[iarg],"-ps") == 0) {
if (iarg+2 > narg)
error->universe_all(FLERR,"Invalid command-line argument");
partscreenflag = iarg + 1;
iarg += 2;
} else if (strcmp(arg[iarg],"-reorder") == 0 ||
strcmp(arg[iarg],"-ro") == 0) {
if (iarg+3 > narg)
error->universe_all(FLERR,"Invalid command-line argument");
if (universe->existflag)
error->universe_all(FLERR,"Cannot use -reorder after -partition");
universe->reorder(arg[iarg+1],arg[iarg+2]);
iarg += 3;
} else if (strcmp(arg[iarg],"-restart") == 0 ||
strcmp(arg[iarg],"-r") == 0) {
if (iarg+3 > narg)
error->universe_all(FLERR,"Invalid command-line argument");
restartflag = 1;
rfile = arg[iarg+1];
dfile = arg[iarg+2];
// check for restart remap flag
if (strcmp(dfile,"remap") == 0) {
if (iarg+4 > narg)
error->universe_all(FLERR,"Invalid command-line argument");
restartremapflag = 1;
dfile = arg[iarg+3];
iarg++;
}
iarg += 3;
// delimit any extra args for the write_data command
wdfirst = iarg;
while (iarg < narg && arg[iarg][0] != '-') iarg++;
wdlast = iarg;
} else if (strcmp(arg[iarg],"-screen") == 0 ||
strcmp(arg[iarg],"-sc") == 0) {
if (iarg+2 > narg)
error->universe_all(FLERR,"Invalid command-line argument");
screenflag = iarg + 1;
iarg += 2;
} else if (strcmp(arg[iarg],"-suffix") == 0 ||
strcmp(arg[iarg],"-sf") == 0) {
if (iarg+2 > narg)
@ -213,45 +305,14 @@ LAMMPS::LAMMPS(int narg, char **arg, MPI_Comm communicator)
strcpy(suffix,arg[iarg+1]);
iarg += 2;
}
} else if (strcmp(arg[iarg],"-reorder") == 0 ||
strcmp(arg[iarg],"-ro") == 0) {
} else if (strcmp(arg[iarg],"-var") == 0 ||
strcmp(arg[iarg],"-v") == 0) {
if (iarg+3 > narg)
error->universe_all(FLERR,"Invalid command-line argument");
if (universe->existflag)
error->universe_all(FLERR,"Cannot use -reorder after -partition");
universe->reorder(arg[iarg+1],arg[iarg+2]);
iarg += 3;
} else if (strcmp(arg[iarg],"-restart") == 0 ||
strcmp(arg[iarg],"-r") == 0) {
if (iarg+3 > narg)
error->universe_all(FLERR,"Invalid command-line argument");
restartflag = 1;
rfile = arg[iarg+1];
dfile = arg[iarg+2];
// check for restart remap flag
if (strcmp(dfile,"remap") == 0) {
if (iarg+4 > narg)
error->universe_all(FLERR,"Invalid command-line argument");
restartremapflag = 1;
dfile = arg[iarg+3];
iarg++;
}
iarg += 3;
// delimit any extra args for the write_data command
wdfirst = iarg;
while (iarg < narg && arg[iarg][0] != '-') iarg++;
wdlast = iarg;
} else if (strcmp(arg[iarg],"-nocite") == 0 ||
strcmp(arg[iarg],"-nc") == 0) {
citeflag = 0;
iarg++;
} else if (strcmp(arg[iarg],"-help") == 0 ||
strcmp(arg[iarg],"-h") == 0) {
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");
}
@ -595,6 +656,14 @@ LAMMPS::~LAMMPS()
delete [] suffix;
delete [] suffix2;
// free the MPI comm created by -mpi command-line arg
// it was passed to universe as if origianl universe world
// may have been split later by partitions, universe will free the splits
// free a copy of uorig here, so check in universe destructor will still work
MPI_Comm copy = universe->uorig;
if (cscomm) MPI_Comm_free(&copy);
delete input;
delete universe;
delete error;