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.
169 lines
5.3 KiB
C
169 lines
5.3 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 "stdio.h"
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#include "parameters.h"
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#include "mdvar.h"
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#include "water.h"
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#include "wwpot.h"
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#include "cnst.h"
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#include "mddata.h"
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#include "fileio.h"
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#include "split.h"
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#include "global.h"
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/************************************************************************/
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/* routine that implements the time-steps. Called by main routine and calls others */
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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 XTT;
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long i;
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double POTA,POTR,POTRF;
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double XVIR,AVGT,TEN;
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double TTMV = 0.0, TKIN = 0.0, TVIR = 0.0;
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/*.......ESTIMATE ACCELERATION FROM F/M */
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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 OVER ALL TIME-STEPS */
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for (i=1;i <= NSTEP; i++) {
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TTMV=TTMV+1.00;
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/* reset simulator stats at beginning of second time-step */
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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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if ((ProcID == 0) && (i >= 2)) {
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CLOCK(gl->intrastart);
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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->intrastart;
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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 potential energy is to be computed, and if
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printing and/or saving is to be done, this time step.
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Note that potential energy is computed once every NPRINT
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time-steps */
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if (((i % NPRINT) == 0) || ( (NSAVE > 0) && ((i % NSAVE) == 0))){
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if ((ProcID == 0) && (i >= 2)) {
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CLOCK(gl->interstart);
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}
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/* call potential energy computing routine */
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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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/* compute some values to print */
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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 ((i % NPRINT) == 0 && ProcID == 0) {
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fprintf(six," %5ld %14.5lf %12.5lf %12.5lf \
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%12.5lf\n %16.3lf %16.5lf %16.5lf\n",
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i,TEN,POTA,POTR,POTRF,XTT,AVGT,XVIR);
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}
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}
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/* wait for everyone to finish time-step */
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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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} /* end of subroutine MDMAIN */
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