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git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@3410 f3b2605a-c512-4ea7-a41b-209d697bcdaa

This commit is contained in:
sjplimp 2009-11-16 21:48:47 +00:00
parent 142ea67851
commit d0f02811f2
2 changed files with 100 additions and 70 deletions
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166
src/USER-IMD/fix_imd.cpp
View File

@ -234,6 +234,8 @@ FixIMD::FixIMD(LAMMPS *lmp, int narg, char **arg) :
/* default values for optional flags */ /* default values for optional flags */
unwrap_flag = 0; unwrap_flag = 0;
nowait_flag = 0;
connect_msg = 1;
imd_fscale = 1.0; imd_fscale = 1.0;
imd_trate = 1; imd_trate = 1;
@ -246,6 +248,12 @@ FixIMD::FixIMD(LAMMPS *lmp, int narg, char **arg) :
} else { } else {
unwrap_flag = 0; unwrap_flag = 0;
} }
} else if (0 == strcmp(arg[argsdone], "nowait")) {
if (0 == strcmp(arg[argsdone+1], "on")) {
nowait_flag = 1;
} else {
nowait_flag = 0;
}
} else if (0 == strcmp(arg[argsdone], "fscale")) { } else if (0 == strcmp(arg[argsdone], "fscale")) {
imd_fscale = atof(arg[argsdone+1]); imd_fscale = atof(arg[argsdone+1]);
} else if (0 == strcmp(arg[argsdone], "trate")) { } else if (0 == strcmp(arg[argsdone], "trate")) {
@ -337,6 +345,72 @@ void FixIMD::init()
return; return;
} }
/* ---------------------------------------------------------------------- */
/* (re-)connect to an IMD client (e.g. VMD). return 1 if
new connection was made, 0 if not. */
int FixIMD::reconnect()
{
/* set up IMD communication. */
imd_terminate = 0;
imd_inactive = 0;
if (me == 0) {
if (screen && connect_msg)
if (nowait_flag)
fprintf(screen,"Listening for IMD connection on port %d.\n",imd_port);
else
fprintf(screen,"Waiting for IMD connection on port %d.\n",imd_port);
connect_msg = 0;
clientsock = NULL;
if (nowait_flag) {
int retval = imdsock_selread(localsock,0);
if (retval > 0) {
clientsock = imdsock_accept(localsock);
} else {
imd_inactive = 1;
return 0;
}
} else {
int retval=0;
do {
retval = imdsock_selread(localsock, 60);
} while (retval <= 0);
clientsock = imdsock_accept(localsock);
}
if (!imd_inactive && !clientsock) {
if (screen)
fprintf(screen, "IMD socket accept error. Dropping connection.\n");
imd_terminate = 1;
return 0;
} else {
/* check endianness and IMD protocol version. */
if (imd_handshake(clientsock)) {
if (screen)
fprintf(screen, "IMD handshake error. Dropping connection.\n");
imdsock_destroy(clientsock);
imd_terminate = 1;
return 0;
} else {
int32 length;
if (imdsock_selread(clientsock, 1) != 1 ||
imd_recv_header(clientsock, &length) != IMD_GO) {
if (screen)
fprintf(screen, "Incompatible IMD client version? Dropping connection.\n");
imdsock_destroy(clientsock);
imd_terminate = 1;
return 0;
} else {
return 1;
}
}
}
}
return 0;
}
/* ---------------------------------------------------------------------- */ /* ---------------------------------------------------------------------- */
/* wait for IMD client (e.g. VMD) to respond, initialize communication /* wait for IMD client (e.g. VMD) to respond, initialize communication
* buffers and collect tag/id maps. */ * buffers and collect tag/id maps. */
@ -359,40 +433,9 @@ void FixIMD::setup(int)
maxbuf = nmax*size_one; maxbuf = nmax*size_one;
comm_buf = memory->smalloc(maxbuf,"imd:comm_buf"); comm_buf = memory->smalloc(maxbuf,"imd:comm_buf");
/* set up IMD communication. */ connect_msg = 1;
if (me == 0) { reconnect();
if (screen) MPI_Bcast(&imd_inactive, 1, MPI_INT, 0, world);
fprintf(screen,"Waiting for IMD connection on port %d.\n",imd_port);
int retval=0;
do {
retval = imdsock_selread(localsock, 60);
} while (retval <= 0);
clientsock = imdsock_accept(localsock);
if (!clientsock) {
if (screen)
fprintf(screen, "IMD socket accept error. Dropping connection.\n");
imd_terminate = 1;
} else {
/* check endianness and IMD protocol version. */
if (imd_handshake(clientsock)) {
if (screen)
fprintf(screen, "IMD handshake error. Dropping connection.\n");
imdsock_destroy(clientsock);
imd_terminate = 1;
} else {
int32 length;
if (imdsock_selread(clientsock, 1) != 1 ||
imd_recv_header(clientsock, &length) != IMD_GO) {
if (screen)
fprintf(screen, "Incompatible IMD client version? Dropping connection.\n");
imdsock_destroy(clientsock);
imd_terminate = 1;
}
}
}
}
MPI_Bcast(&imd_terminate, 1, MPI_INT, 0, world); MPI_Bcast(&imd_terminate, 1, MPI_INT, 0, world);
if (imd_terminate) if (imd_terminate)
error->all("LAMMPS terminated on error in setting up IMD connection."); error->all("LAMMPS terminated on error in setting up IMD connection.");
@ -464,7 +507,16 @@ void FixIMD::setup(int)
* Send coodinates, energies, and add IMD forces to atoms. */ * Send coodinates, energies, and add IMD forces to atoms. */
void FixIMD::post_force(int vflag) void FixIMD::post_force(int vflag)
{ {
if (imd_inactive) return; /* IMD client has detached. do nothing. */ /* check for reconnect */
if (imd_inactive) {
reconnect();
MPI_Bcast(&imd_inactive, 1, MPI_INT, 0, world);
MPI_Bcast(&imd_terminate, 1, MPI_INT, 0, world);
if (imd_terminate)
error->all("LAMMPS terminated on error in setting up IMD connection.");
if (imd_inactive)
return; /* IMD client has detached and not yet come back. do nothing. */
}
int *tag = atom->tag; int *tag = atom->tag;
double **x = atom->x; double **x = atom->x;
@ -614,37 +666,11 @@ void FixIMD::post_force(int vflag)
force_buf = NULL; force_buf = NULL;
imdsock_destroy(clientsock); imdsock_destroy(clientsock);
clientsock = NULL; clientsock = NULL;
if (screen) { if (screen)
fprintf(screen, "IMD client detached. LAMMPS run continues.\n"); fprintf(screen, "IMD client detached. LAMMPS run continues.\n");
fprintf(screen, "Waiting for new IMD connection on port %d.\n",imd_port);
} connect_msg = 1;
int retval=0; reconnect();
do {
retval = imdsock_selread(localsock, 60);
} while (retval <= 0);
clientsock = imdsock_accept(localsock);
if (!clientsock) {
if (screen)
fprintf(screen, "IMD socket accept error. Dropping connection.\n");
imd_terminate = 1;
} else {
/* check endianness and IMD protocol version. */
if (imd_handshake(clientsock)) {
if (screen)
fprintf(screen, "IMD handshake error. Dropping connection.\n");
imdsock_destroy(clientsock);
imd_terminate = 1;
} else {
int32 length;
if (imdsock_selread(clientsock, 1) != 1 ||
imd_recv_header(clientsock, &length) != IMD_GO) {
if (screen)
fprintf(screen, "Incompatible IMD client version? Dropping connection.\n");
imdsock_destroy(clientsock);
imd_terminate = 1;
}
}
}
if (imd_terminate) imd_inactive = 1; if (imd_terminate) imd_inactive = 1;
break; break;
} }
@ -708,11 +734,11 @@ void FixIMD::post_force(int vflag)
buf = static_cast<struct commdata *>(force_buf); buf = static_cast<struct commdata *>(force_buf);
/* compare data to hash table */ /* compare data to hash table */
for (int i=0; i < length; ++i) { for (int ii=0; ii < length; ++ii) {
buf[i].tag = rev_idmap[imd_tags[i]]; buf[ii].tag = rev_idmap[imd_tags[ii]];
buf[i].x = imd_fdat[3*i]; buf[ii].x = imd_fdat[3*ii];
buf[i].y = imd_fdat[3*i+1]; buf[ii].y = imd_fdat[3*ii+1];
buf[i].z = imd_fdat[3*i+2]; buf[ii].z = imd_fdat[3*ii+2];
} }
delete[] imd_tags; delete[] imd_tags;
delete[] imd_fdat; delete[] imd_fdat;

4
src/USER-IMD/fix_imd.h
View File

@ -80,9 +80,13 @@ class FixIMD : public Fix {
int imd_trate; // IMD transmission rate. int imd_trate; // IMD transmission rate.
int unwrap_flag; // true if coordinates need to be unwrapped before sending int unwrap_flag; // true if coordinates need to be unwrapped before sending
int nowait_flag; // true if LAMMPS should not wait with the execution for VMD.
int connect_msg; // flag to indicate whether a "listen for connection message" is needed.
int me; // my MPI rank in this "world". int me; // my MPI rank in this "world".
int nlevels_respa; // flag to determine respa levels. int nlevels_respa; // flag to determine respa levels.
int reconnect();
}; };
} }