Sanchayan Maity
0f4b39775c
During the last commit of splash2 benchmark it seems before committing when we ran "make clean", it effectively undid what the patch at below link did http://www.capsl.udel.edu/splash/Download.html Fix this since without this it is not possible to build the arcane splash2 benchmark.
194 lines
6 KiB
C
194 lines
6 KiB
C
/*************************************************************************/
|
|
/* */
|
|
/* Copyright (c) 1994 Stanford University */
|
|
/* */
|
|
/* All rights reserved. */
|
|
/* */
|
|
/* Permission is given to use, copy, and modify this software for any */
|
|
/* non-commercial purpose as long as this copyright notice is not */
|
|
/* removed. All other uses, including redistribution in whole or in */
|
|
/* part, are forbidden without prior written permission. */
|
|
/* */
|
|
/* This software is provided with absolutely no warranty and no */
|
|
/* support. */
|
|
/* */
|
|
/*************************************************************************/
|
|
|
|
EXTERN_ENV
|
|
|
|
#include <stdio.h>
|
|
|
|
#include "parameters.h"
|
|
#include "mdvar.h"
|
|
#include "water.h"
|
|
#include "wwpot.h"
|
|
#include "cnst.h"
|
|
#include "mddata.h"
|
|
#include "fileio.h"
|
|
#include "split.h"
|
|
#include "global.h"
|
|
|
|
/************************************************************************/
|
|
|
|
double MDMAIN(long NSTEP, long NPRINT, long NSAVE, long NORD1, long ProcID)
|
|
{
|
|
double TVIR = 0.0;
|
|
double TTMV = 0.0;
|
|
double TKIN = 0.0;
|
|
double XTT;
|
|
long i,j,k;
|
|
double POTA,POTR,POTRF;
|
|
double XVIR,AVGT,TEN;
|
|
struct list_of_boxes *new_box, *curr_box;
|
|
|
|
for (i=start_end[ProcID]->box[XDIR][FIRST]; i<=start_end[ProcID]->box[XDIR][LAST]; i++) {
|
|
for (j=start_end[ProcID]->box[YDIR][FIRST]; j<=start_end[ProcID]->box[YDIR][LAST]; j++) {
|
|
for (k=start_end[ProcID]->box[ZDIR][FIRST]; k<=start_end[ProcID]->box[ZDIR][LAST]; k++) {
|
|
new_box = (box_list *) G_MALLOC(sizeof(box_list));
|
|
new_box->coord[XDIR] = i;
|
|
new_box->coord[YDIR] = j;
|
|
new_box->coord[ZDIR] = k;
|
|
new_box->next_box = NULL;
|
|
curr_box = my_boxes[ProcID];
|
|
if (curr_box == NULL)
|
|
my_boxes[ProcID] = new_box;
|
|
else {
|
|
while (curr_box->next_box != NULL)
|
|
curr_box = curr_box->next_box;
|
|
curr_box->next_box = new_box;
|
|
} /* else */
|
|
}
|
|
}
|
|
}
|
|
|
|
/* calculate initial value for acceleration */
|
|
|
|
INTRAF(&gl->VIR,ProcID);
|
|
|
|
BARRIER(gl->start,NumProcs);
|
|
|
|
INTERF(ACC,&gl->VIR,ProcID);
|
|
|
|
BARRIER(gl->start, NumProcs);
|
|
|
|
/* MOLECULAR DYNAMICS LOOP */
|
|
|
|
for (i=1;i <= NSTEP; i++) {
|
|
TTMV=TTMV+1.00;
|
|
|
|
/* POSSIBLE ENHANCEMENT: Here's where one start measurements to avoid
|
|
cold-start effects. Recommended to do this at the beginning of the
|
|
second timestep; i.e. if (i == 2).
|
|
*/
|
|
|
|
/* initialize various shared sums */
|
|
if (ProcID == 0) {
|
|
long dir;
|
|
if (i >= 2) {
|
|
CLOCK(gl->trackstart);
|
|
}
|
|
gl->VIR = 0.0;
|
|
gl->POTA = 0.0;
|
|
gl->POTR = 0.0;
|
|
gl->POTRF = 0.0;
|
|
for (dir = XDIR; dir <= ZDIR; dir++)
|
|
gl->SUM[dir] = 0.0;
|
|
}
|
|
|
|
if ((ProcID == 0) && (i >= 2)) {
|
|
CLOCK(gl->intrastart);
|
|
}
|
|
|
|
BARRIER(gl->start, NumProcs);
|
|
|
|
PREDIC(TLC,NORD1,ProcID);
|
|
INTRAF(&gl->VIR,ProcID);
|
|
|
|
BARRIER(gl->start, NumProcs);
|
|
|
|
if ((ProcID == 0) && (i >= 2)) {
|
|
CLOCK(gl->intraend);
|
|
gl->intratime += gl->intraend - gl->intrastart;
|
|
}
|
|
|
|
if ((ProcID == 0) && (i >= 2)) {
|
|
CLOCK(gl->interstart);
|
|
}
|
|
|
|
INTERF(FORCES,&gl->VIR,ProcID);
|
|
|
|
if ((ProcID == 0) && (i >= 2)) {
|
|
CLOCK(gl->interend);
|
|
gl->intertime += gl->interend - gl->interstart;
|
|
}
|
|
|
|
CORREC(PCC,NORD1,ProcID);
|
|
|
|
BNDRY(ProcID);
|
|
|
|
KINETI(gl->SUM,HMAS,OMAS,ProcID);
|
|
|
|
BARRIER(gl->start, NumProcs);
|
|
|
|
if ((ProcID == 0) && (i >= 2)) {
|
|
CLOCK(gl->intraend);
|
|
gl->intratime += gl->intraend - gl->interend;
|
|
}
|
|
|
|
TKIN=TKIN+gl->SUM[0]+gl->SUM[1]+gl->SUM[2];
|
|
TVIR=TVIR-gl->VIR;
|
|
|
|
/* CHECK if PRINTING AND/OR SAVING IS TO BE DONE */
|
|
|
|
if ( ((i % NPRINT) == 0) || ((NSAVE > 0) && ((i % NSAVE) == 0))) {
|
|
|
|
/* if so, call poteng to compute potential energy. Note
|
|
that we are attributing all the time in poteng to intermolecular
|
|
computation although some of it is intramolecular (see poteng.C) */
|
|
|
|
if ((ProcID == 0) && (i >= 2)) {
|
|
CLOCK(gl->interstart);
|
|
}
|
|
|
|
POTENG(&gl->POTA,&gl->POTR,&gl->POTRF,ProcID);
|
|
|
|
BARRIER(gl->start, NumProcs);
|
|
|
|
if ((ProcID == 0) && (i >= 2)) {
|
|
CLOCK(gl->interend);
|
|
gl->intertime += gl->interend - gl->interstart;
|
|
}
|
|
|
|
POTA=gl->POTA*FPOT;
|
|
POTR=gl->POTR*FPOT;
|
|
POTRF=gl->POTRF*FPOT;
|
|
XVIR=TVIR*FPOT*0.50/TTMV;
|
|
AVGT=TKIN*FKIN*TEMP*2.00/(3.00*TTMV);
|
|
TEN=(gl->SUM[0]+gl->SUM[1]+gl->SUM[2])*FKIN;
|
|
XTT=POTA+POTR+POTRF+TEN;
|
|
|
|
/* if it is time to print output as well ... */
|
|
if ((i % NPRINT) == 0 && ProcID == 0) {
|
|
LOCK(gl->IOLock);
|
|
fprintf(six," %5ld %14.5lf %12.5lf %12.5lf %12.5lf \n"
|
|
,i,TEN,POTA,POTR,POTRF);
|
|
fprintf(six," %16.3lf %16.5lf %16.5lf\n",XTT,AVGT,XVIR);
|
|
fflush(six);
|
|
UNLOCK(gl->IOLock);
|
|
}
|
|
|
|
}
|
|
|
|
BARRIER(gl->start, NumProcs);
|
|
|
|
if ((ProcID == 0) && (i >= 2)) {
|
|
CLOCK(gl->trackend);
|
|
gl->tracktime += gl->trackend - gl->trackstart;
|
|
}
|
|
|
|
} /* for i */
|
|
|
|
return(XTT);
|
|
|
|
} /* mdmain.c */
|