int main(int argc, char **argv)
{
/* default values for the control parameters of the driver */
/* are in parameters.h */
if ((argc == 2) && ((strncmp(argv[1],"-h",strlen("-h")) == 0) || (strncmp(argv[1],"-H",strlen("-H")) == 0))) {
printf("Usage: WATER-SPATIAL < infile, where the contents of infile can be\nobtained from the comments at the top of water.C and the first scanf \nin main() in water.C\n\n");
exit(0);
}
#else
int main(void)
{
#endif
/* POSSIBLE ENHANCEMENT: One might bind the first process to a processor
here, even before the other (child) processes are bound later in mdmain().
*/
six = stdout;
TEMP =298.0;
RHO =0.9980;
/* read input */
#ifndef SIM_SOCLIB
if (scanf("%lf%ld%ld%ld%ld%ld%ld%ld%ld%lf",&TSTEP, &NMOL, &NSTEP, &NORDER, &NSAVE, &NRST, &NPRINT, &NFMC,&NumProcs, &CUTOFF) != 10)
fprintf(stderr,"ERROR: Usage: water < infile, which must have 10 fields, see SPLASH documentation or comment at top of water.C\n");
#else
TSTEP = 1.5e-16;
NMOL = NMOLS;
NSTEP = 3;
NORDER = 6;
NSAVE = -1 ;
NRST = 3000 ;
NPRINT = 3 ;
NFMC = 0;
NumProcs = NB_P;
CUTOFF = 6.212752;
#endif
printf("Using %ld procs on %ld steps of %ld mols\n", NumProcs, NSTEP, NMOL);
printf("Other parameters:\n\tTSTEP = %8.2e\n\tNORDER = %ld\n\tNSAVE = %ld\n",TSTEP,NORDER,NSAVE);
printf("\tNRST = %ld\n\tNPRINT = %ld\n\tNFMC = %ld\n\tCUTOFF = %lf\n\n",NRST,NPRINT,NFMC,CUTOFF);
/* set up scaling factors and constants */
NORD1=NORDER+1;
CNSTNT(NORD1,TLC); /* sub. call to set up constants */
SYSCNS(); /* sub. call to initialize system constants */
printf("%ld boxes with %ld processors\n\n",
BOX_PER_SIDE * BOX_PER_SIDE * BOX_PER_SIDE, NumProcs);
if (NumProcs > (BOX_PER_SIDE * BOX_PER_SIDE * BOX_PER_SIDE)) {
fprintf(stderr,"ERROR: less boxes (%ld) than processors (%ld)\n",
BOX_PER_SIDE * BOX_PER_SIDE * BOX_PER_SIDE, NumProcs);
fflush(stderr);
exit(-1);
}
fprintf(six,"\nTEMPERATURE = %8.2f K\n",TEMP);
fprintf(six,"DENSITY = %8.5f G/C.C.\n",RHO);
fprintf(six,"NUMBER OF MOLECULES = %8ld\n",NMOL);
fprintf(six,"NUMBER OF PROCESSORS = %8ld\n",NumProcs);
fprintf(six,"TIME STEP = %8.2e SEC\n",TSTEP);
fprintf(six,"ORDER USED TO SOLVE F=MA = %8ld \n",NORDER);
fprintf(six,"NO. OF TIME STEPS = %8ld \n",NSTEP);
fprintf(six,"FREQUENCY OF DATA SAVING = %8ld \n",NSAVE);
fprintf(six,"FREQUENCY TO WRITE RST FILE= %8ld \n",NRST);
fflush(six);
{ /* do memory initializations */
long procnum, i, j, k, l;
struct list_of_boxes *temp_box;
long xprocs, yprocs, zprocs;
long x_inc, y_inc, z_inc;
long x_ct, y_ct, z_ct;
long x_left, y_left, z_left;
long x_first, y_first, z_first;
long x_last, y_last, z_last;
double proccbrt;
long gmem_size = sizeof(struct GlobalMemory);
MAIN_INITENV((NumProcs),40000000,); /* macro call to initialize
shared memory etc. */
/* Allocate space for main (BOX) data structure as well as
* synchronization variables
*/
start_end = (first_last_array **)
G_MALLOC(sizeof(first_last_array *) * NumProcs);
for (i=0; i < NumProcs; i++) {
start_end[i] = (first_last_array *)
G_MALLOC(sizeof(first_last_array));
}
/* Calculate start and finish box numbers for processors */
xprocs = 0;
yprocs = 0;
proccbrt = (double) pow((double) NumProcs, 1.0/3.0) + 0.00000000000001;
j = (long) proccbrt;
if (j<1) j = 1;
while ((xprocs == 0) && (j>0)) {
k = (long) sqrt((double) (NumProcs / j));
if (k<1) k=1;
while ((yprocs == 0) && (k>0)) {
l = NumProcs/(j*k);
if ((j*k*l) == NumProcs) {
xprocs = j;
yprocs = k;
zprocs = l;
} /* if */
k--;
} /* while yprocs && k */
j--;
} /* while xprocs && j */
printf("xprocs = %ld\typrocs = %ld\tzprocs = %ld\n",
xprocs, yprocs, zprocs);
fflush(stdout);
/* Fill in start_end array values */
procnum = 0;
x_inc = BOX_PER_SIDE/xprocs;
y_inc = BOX_PER_SIDE/yprocs;
z_inc = BOX_PER_SIDE/zprocs;
x_left = BOX_PER_SIDE - (xprocs*x_inc);
y_left = BOX_PER_SIDE - (yprocs*y_inc);
z_left = BOX_PER_SIDE - (zprocs*z_inc);
printf("x_inc = %ld\t y_inc = %ld\t z_inc = %ld\n",x_inc,y_inc,z_inc);
printf("x_left = %ld\t y_left = %ld\t z_left = %ld\n",x_left,y_left,z_left);
fflush(stdout);
x_first = 0;
x_ct = x_left;
x_last = -1;
x_inc++;
for (i=0; i<xprocs; i++) {
y_ct = y_left;
if (x_ct == 0) x_inc--;
x_last += x_inc;
y_first = 0;
y_last = -1;
y_inc++;
for (j=0; j<yprocs; j++) {
z_ct = z_left;
if (y_ct == 0) y_inc--;
y_last += y_inc;
z_first = 0;
z_last = -1;
z_inc++;
for (k=0; k<zprocs; k++) {
if (z_ct == 0) z_inc--;
z_last += z_inc;
start_end[procnum]->box[XDIR][FIRST] = x_first;
start_end[procnum]->box[XDIR][LAST] =
min(x_last, BOX_PER_SIDE - 1);
start_end[procnum]->box[YDIR][FIRST] = y_first;
start_end[procnum]->box[YDIR][LAST] =
min(y_last, BOX_PER_SIDE - 1);
start_end[procnum]->box[ZDIR][FIRST] = z_first;
start_end[procnum]->box[ZDIR][LAST] =
min(z_last, BOX_PER_SIDE - 1);
z_first = z_last + 1;
z_ct--;
procnum++;
}
y_first = y_last + 1;
y_ct--;
}
x_first = x_last + 1;
x_ct--;
}
/* Allocate space for my_boxes array */
my_boxes = (box_list **) G_MALLOC(NumProcs * sizeof(box_list *));
/* Set all box ptrs to null */
for (i=0; i<NumProcs; i++) my_boxes[i] = NULL;
/* Set up links for all boxes for initial interf and intraf */
temp_box = my_boxes[0];
while (temp_box) {
temp_box = temp_box->next_box;
}
/* Allocate space for BOX array */
BOX = (box_type ***) G_MALLOC(BOX_PER_SIDE * sizeof(box_type **));
for (i=0; i < BOX_PER_SIDE; i++) {
BOX[i] = (box_type **) G_MALLOC( BOX_PER_SIDE * sizeof(box_type *));
for (j=0; j < BOX_PER_SIDE; j++) {
BOX[i][j] = (box_type *) G_MALLOC(BOX_PER_SIDE * sizeof(box_type));
for (k=0; k < BOX_PER_SIDE; k++) {
BOX[i][j][k].list = NULL;
LOCKINIT(BOX[i][j][k].boxlock);
}
}
} /* for i */
gl = (struct GlobalMemory *) G_MALLOC(gmem_size);
/* macro calls to initialize synch variables */
BARINIT(gl->start, NumProcs);
BARINIT(gl->InterfBar, NumProcs);
BARINIT(gl->PotengBar, NumProcs);
LOCKINIT(gl->IOLock);
LOCKINIT(gl->IndexLock);
LOCKINIT(gl->IntrafVirLock);
LOCKINIT(gl->InterfVirLock);
LOCKINIT(gl->KinetiSumLock);
LOCKINIT(gl->PotengSumLock);
}
fprintf(six,"SPHERICAL CUTOFF RADIUS = %8.4f ANGSTROM\n",CUTOFF);
fflush(six);
IRST=0;
/* call initialization routine */
INITIA();
gl->tracktime = 0;
gl->intratime = 0;
gl->intertime = 0;
/* initialize Index to 1 so that the first created child gets
id 1, not 0 */
gl->Index = 1;
if (NSAVE > 0) { /* not true for input decks provided */
fprintf(six,"COLLECTING X AND V DATA AT EVERY %4ld TIME STEPS \n",NSAVE);
}
/* spawn helper processes */
CLOCK(gl->computestart);
CREATE(WorkStart, NumProcs);
/* macro to make main process wait for all others to finish */
WAIT_FOR_END(NumProcs);
CLOCK(gl->computeend);
printf("COMPUTESTART (after initialization) = %lu\n",gl->computestart);
printf("COMPUTEEND = %lu\n",gl->computeend);
printf("COMPUTETIME (after initialization) = %lu\n",gl->computeend-gl->computestart);
printf("Measured Time (2nd timestep onward) = %lu\n",gl->tracktime);
printf("Intramolecular time only (2nd timestep onward) = %lu\n",gl->intratime);
printf("Intermolecular time only (2nd timestep onward) = %lu\n",gl->intertime);
printf("Other time (2nd timestep onward) = %lu\n",gl->tracktime - gl->intratime - gl->intertime);
printf("\nExited Happily with XTT = %g (note: XTT value is garbage if NPRINT > NSTEP)\n", XTT);
MAIN_END;
} /* main.c */
int main(int argc, char **argv)
{
/* default values for the control parameters of the driver */
/* are in parameters.h */
if ((argc == 2) &&((strncmp(argv[1],"-h",strlen("-h")) == 0) || (strncmp(argv[1],"-H",strlen("-H")) == 0))) {
printf("Usage: WATER-NSQUARED < infile, where the contents of infile can be\nobtained from the comments at the top of water.C and the first scanf \nin main() in water.C\n\n");
exit(0);
}
/* POSSIBLE ENHANCEMENT: Here's where one might bind the main process
(process 0) to a processor if one wanted to. Others can be bound in
the WorkStart routine.
*/
six = stdout; /* output file */
TEMP =298.0;
RHO =0.9980;
CUTOFF=0.0;
/* read input */
if (scanf("%lf%ld%ld%ld%ld%ld%ld%ld%ld%lf",&TSTEP, &NMOL, &NSTEP, &NORDER,
&NSAVE, &NRST, &NPRINT, &NFMC,&NumProcs, &CUTOFF) != 10)
fprintf(stderr,"ERROR: Usage: water < infile, which must have 10 fields, see SPLASH documentation or comment at top of water.C\n");
if (NMOL > MAXLCKS) {
fprintf(stderr, "Just so you know ... Lock array in global.H has size %ld < %ld (NMOL)\n code will still run correctly but there may be lock contention\n\n", MAXLCKS, NMOL);
}
printf("Using %ld procs on %ld steps of %ld mols\n", NumProcs, NSTEP, NMOL);
printf("Other parameters:\n\tTSTEP = %8.2e\n\tNORDER = %ld\n\tNSAVE = %ld\n",TSTEP,NORDER,NSAVE);
printf("\tNRST = %ld\n\tNPRINT = %ld\n\tNFMC = %ld\n\tCUTOFF = %lf\n\n",NRST,NPRINT,NFMC,CUTOFF);
/* SET UP SCALING FACTORS AND CONSTANTS */
NORD1=NORDER+1;
CNSTNT(NORD1,TLC); /* sub. call to set up constants */
{ /* Do memory initializations */
long pid;
long mol_size = sizeof(molecule_type) * NMOL;
long gmem_size = sizeof(struct GlobalMemory);
/* POSSIBLE ENHANCEMENT: One might bind the first process to
a processor here, even before the other (child) processes are
bound later in mdmain().
*/
MAIN_INITENV(,70000000,); /* macro call to initialize
shared memory etc. */
THREAD_INIT_FREE();
/* allocate space for main (VAR) data structure as well as
synchronization variables */
/* POSSIBLE ENHANCEMENT: One might want to allocate a process's
portion of the VAR array and what it points to in its local
memory */
VAR = (molecule_type *) G_MALLOC(mol_size);
gl = (struct GlobalMemory *) G_MALLOC(gmem_size);
/* POSSIBLE ENHANCEMENT: One might want to allocate process i's
PFORCES[i] array in its local memory */
PFORCES = (double ****) G_MALLOC(NumProcs * sizeof (double ***));
{ long i,j,k;
for (i = 0; i < NumProcs; i++) {
PFORCES[i] = (double ***) G_MALLOC(NMOL * sizeof (double **));
for (j = 0; j < NMOL; j++) {
PFORCES[i][j] = (double **) G_MALLOC(NDIR * sizeof (double *));
for (k = 0; k < NDIR; k++) {
PFORCES[i][j][k] = (double *) G_MALLOC(NATOM * sizeof (double));
}
}
}
}
/* macro calls to initialize synch varibles */
BARINIT(gl->start, NumProcs);
BARINIT(gl->InterfBar, NumProcs);
BARINIT(gl->PotengBar, NumProcs);
LOCKINIT(gl->IOLock);
LOCKINIT(gl->IndexLock);
LOCKINIT(gl->IntrafVirLock);
LOCKINIT(gl->InterfVirLock);
LOCKINIT(gl->FXLock);
LOCKINIT(gl->FYLock);
LOCKINIT(gl->FZLock);
if (NMOL < MAXLCKS) {
ALOCKINIT(gl->MolLock, NMOL);
}
else {
ALOCKINIT(gl->MolLock, MAXLCKS);
}
LOCKINIT(gl->KinetiSumLock);
LOCKINIT(gl->PotengSumLock);
/* set up control for static scheduling */
MolsPerProc = NMOL/NumProcs;
StartMol[0] = 0;
for (pid = 1; pid < NumProcs; pid += 1) {
StartMol[pid] = StartMol[pid-1] + MolsPerProc;
}
StartMol[NumProcs] = NMOL;
}
SYSCNS(); /* sub. call to initialize system constants */
fprintf(six,"\nTEMPERATURE = %8.2f K\n",TEMP);
fprintf(six,"DENSITY = %8.5f G/C.C.\n",RHO);
fprintf(six,"NUMBER OF MOLECULES = %8ld\n",NMOL);
fprintf(six,"NUMBER OF PROCESSORS = %8ld\n",NumProcs);
fprintf(six,"TIME STEP = %8.2e SEC\n",TSTEP);
fprintf(six,"ORDER USED TO SOLVE F=MA = %8ld \n",NORDER);
fprintf(six,"NO. OF TIME STEPS = %8ld \n",NSTEP);
fprintf(six,"FREQUENCY OF DATA SAVING = %8ld \n",NSAVE);
fprintf(six,"FREQUENCY TO WRITE RST FILE= %8ld \n",NRST);
fprintf(six,"SPHERICAL CUTOFF RADIUS = %8.4f ANGSTROM\n",CUTOFF);
fflush(six);
/* initialization routine; also reads displacements and
sets up random velocities*/
INITIA();
/*.....start molecular dynamic loop */
gl->tracktime = 0;
gl->intratime = 0;
gl->intertime = 0;
/* initialize Index to 1 so that the first created child gets
id 1, not 0 */
gl->Index = 1;
if (NSAVE > 0) /* not true for input decks provided */
fprintf(six,"COLLECTING X AND V DATA AT EVERY %4ld TIME STEPS \n",NSAVE);
/* spawn helper processes, each getting its unique process id */
CLOCK(gl->computestart);
CREATE(WorkStart, NumProcs);
/* macro to make main process wait for all others to finish */
WAIT_FOR_END(NumProcs);
CLOCK(gl->computeend);
printf("COMPUTESTART (after initialization) = %lu\n",gl->computestart);
printf("COMPUTEEND = %lu\n",gl->computeend);
printf("COMPUTETIME (after initialization) = %lu\n",gl->computeend-gl->computestart);
printf("Measured Time (2nd timestep onward) = %lu\n",gl->tracktime);
printf("Intramolecular time only (2nd timestep onward) = %lu\n",gl->intratime);
printf("Intermolecular time only (2nd timestep onward) = %lu\n",gl->intertime);
printf("Other time (2nd timestep onward) = %lu\n",gl->tracktime - gl->intratime - gl->intertime);
printf("\nExited Happily with XTT = %g (note: XTT value is garbage if NPRINT > NSTEP)\n", XTT);
MAIN_END;
} /* main.c */
