Sanchayan Maity
2fcc51c2c1
While at it also add the libpthread static library amd m5op_x86 for matrix multiplication test code as well. Note that the splash2 benchmark code does not comply with gem5 coding guidelines. Academic guys never seem to follow 80 columns and no whitespace guideline :(.
193 lines
6 KiB
C
193 lines
6 KiB
C
/*************************************************************************/
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/* */
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/* Copyright (c) 1994 Stanford University */
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/* */
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/* All rights reserved. */
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/* */
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/* Permission is given to use, copy, and modify this software for any */
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/* non-commercial purpose as long as this copyright notice is not */
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/* removed. All other uses, including redistribution in whole or in */
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/* part, are forbidden without prior written permission. */
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/* */
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/* This software is provided with absolutely no warranty and no */
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/* support. */
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/* */
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/*************************************************************************/
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EXTERN_ENV
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#include <cstdio>
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#include "cnst.h"
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#include "fileio.h"
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#include "global.h"
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#include "mddata.h"
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#include "mdvar.h"
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#include "parameters.h"
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#include "split.h"
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#include "water.h"
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#include "wwpot.h"
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/************************************************************************/
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double MDMAIN(long NSTEP, long NPRINT, long NSAVE, long NORD1, long ProcID)
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{
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double TVIR = 0.0;
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double TTMV = 0.0;
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double TKIN = 0.0;
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double XTT;
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long i,j,k;
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double POTA,POTR,POTRF;
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double XVIR,AVGT,TEN;
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struct list_of_boxes *new_box, *curr_box;
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for (i=start_end[ProcID]->box[XDIR][FIRST]; i<=start_end[ProcID]->box[XDIR][LAST]; i++) {
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for (j=start_end[ProcID]->box[YDIR][FIRST]; j<=start_end[ProcID]->box[YDIR][LAST]; j++) {
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for (k=start_end[ProcID]->box[ZDIR][FIRST]; k<=start_end[ProcID]->box[ZDIR][LAST]; k++) {
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new_box = (box_list *) G_MALLOC(sizeof(box_list));
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new_box->coord[XDIR] = i;
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new_box->coord[YDIR] = j;
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new_box->coord[ZDIR] = k;
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new_box->next_box = NULL;
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curr_box = my_boxes[ProcID];
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if (curr_box == NULL)
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my_boxes[ProcID] = new_box;
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else {
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while (curr_box->next_box != NULL)
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curr_box = curr_box->next_box;
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curr_box->next_box = new_box;
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} /* else */
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}
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}
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}
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/* calculate initial value for acceleration */
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INTRAF(&gl->VIR,ProcID);
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BARRIER(gl->start,NumProcs);
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INTERF(ACC,&gl->VIR,ProcID);
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BARRIER(gl->start, NumProcs);
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/* MOLECULAR DYNAMICS LOOP */
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for (i=1;i <= NSTEP; i++) {
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TTMV=TTMV+1.00;
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/* POSSIBLE ENHANCEMENT: Here's where one start measurements to avoid
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cold-start effects. Recommended to do this at the beginning of the
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second timestep; i.e. if (i == 2).
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*/
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/* initialize various shared sums */
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if (ProcID == 0) {
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long dir;
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if (i >= 2) {
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CLOCK(gl->trackstart);
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}
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gl->VIR = 0.0;
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gl->POTA = 0.0;
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gl->POTR = 0.0;
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gl->POTRF = 0.0;
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for (dir = XDIR; dir <= ZDIR; dir++)
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gl->SUM[dir] = 0.0;
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}
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if ((ProcID == 0) && (i >= 2)) {
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CLOCK(gl->intrastart);
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}
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BARRIER(gl->start, NumProcs);
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PREDIC(TLC,NORD1,ProcID);
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INTRAF(&gl->VIR,ProcID);
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BARRIER(gl->start, NumProcs);
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if ((ProcID == 0) && (i >= 2)) {
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CLOCK(gl->intraend);
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gl->intratime += gl->intraend - gl->intrastart;
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}
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if ((ProcID == 0) && (i >= 2)) {
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CLOCK(gl->interstart);
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}
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INTERF(FORCES,&gl->VIR,ProcID);
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if ((ProcID == 0) && (i >= 2)) {
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CLOCK(gl->interend);
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gl->intertime += gl->interend - gl->interstart;
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}
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CORREC(PCC,NORD1,ProcID);
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BNDRY(ProcID);
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KINETI(gl->SUM,HMAS,OMAS,ProcID);
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BARRIER(gl->start, NumProcs);
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if ((ProcID == 0) && (i >= 2)) {
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CLOCK(gl->intraend);
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gl->intratime += gl->intraend - gl->interend;
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}
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TKIN=TKIN+gl->SUM[0]+gl->SUM[1]+gl->SUM[2];
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TVIR=TVIR-gl->VIR;
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/* CHECK if PRINTING AND/OR SAVING IS TO BE DONE */
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if ( ((i % NPRINT) == 0) || ((NSAVE > 0) && ((i % NSAVE) == 0))) {
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/* if so, call poteng to compute potential energy. Note
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that we are attributing all the time in poteng to intermolecular
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computation although some of it is intramolecular (see poteng.C) */
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if ((ProcID == 0) && (i >= 2)) {
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CLOCK(gl->interstart);
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}
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POTENG(&gl->POTA,&gl->POTR,&gl->POTRF,ProcID);
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BARRIER(gl->start, NumProcs);
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if ((ProcID == 0) && (i >= 2)) {
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CLOCK(gl->interend);
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gl->intertime += gl->interend - gl->interstart;
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}
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POTA=gl->POTA*FPOT;
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POTR=gl->POTR*FPOT;
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POTRF=gl->POTRF*FPOT;
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XVIR=TVIR*FPOT*0.50/TTMV;
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AVGT=TKIN*FKIN*TEMP*2.00/(3.00*TTMV);
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TEN=(gl->SUM[0]+gl->SUM[1]+gl->SUM[2])*FKIN;
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XTT=POTA+POTR+POTRF+TEN;
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/* if it is time to print output as well ... */
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if ((i % NPRINT) == 0 && ProcID == 0) {
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LOCK(gl->IOLock);
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fprintf(six," %5ld %14.5lf %12.5lf %12.5lf %12.5lf \n"
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,i,TEN,POTA,POTR,POTRF);
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fprintf(six," %16.3lf %16.5lf %16.5lf\n",XTT,AVGT,XVIR);
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fflush(six);
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UNLOCK(gl->IOLock);
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}
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}
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BARRIER(gl->start, NumProcs);
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if ((ProcID == 0) && (i >= 2)) {
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CLOCK(gl->trackend);
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gl->tracktime += gl->trackend - gl->trackstart;
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}
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} /* for i */
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return(XTT);
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} /* mdmain.c */
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