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.
163 lines
6.2 KiB
C
163 lines
6.2 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 "mdvar.h"
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#include "frcnst.h"
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#include "water.h"
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#include "wwpot.h"
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#include "math.h"
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#include "parameters.h"
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#include "mddata.h"
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#include "split.h"
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#include "global.h"
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void POTENG(double *POTA, double *POTR, double *PTRF, long ProcID)
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{
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/*
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this routine calculates the potential energy of the system.
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FC11 ,FC12, FC13, and FC33 are the quardratic force constants
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*/
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long mol,comp;
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long half_mol;
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long KC, K;
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double R1, R2, RX, COS, DT, DR1, DR2, DR1S, DR2S, DRP;
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double XL[15], YL[15], ZL[15], RS[15], RL[15];
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double DTS;
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double LPOTA, LPOTR, LPTRF;
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double *tx_p, *ty_p, *tz_p;
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/* compute intra-molecular potential energy */
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LPOTA=0.0;
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for (mol = StartMol[ProcID]; mol < StartMol[ProcID+1]; mol++) {
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double dx1, dy1, dz1, dx2, dy2, dz2;
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tx_p = VAR[mol].F[DISP][XDIR];
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ty_p = VAR[mol].F[DISP][YDIR];
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tz_p = VAR[mol].F[DISP][ZDIR];
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VAR[mol].VM[XDIR] = C1 * tx_p[ O] +
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C2 * (tx_p[H1] +
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tx_p[H2] );
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VAR[mol].VM[YDIR] = C1*ty_p[O] +
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C2*(ty_p[H1] +
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ty_p[H2] );
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VAR[mol].VM[ZDIR] = C1*tz_p[O] +
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C2*(tz_p[H1] +
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tz_p[H2] );
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dx1 = tx_p[O]-tx_p[H1];
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dy1 = ty_p[O]-ty_p[H1];
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dz1 = tz_p[O]-tz_p[H1];
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dx2 = tx_p[O]-tx_p[H2];
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dy2 = ty_p[O]-ty_p[H2];
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dz2 = tz_p[O]-tz_p[H2];
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R1 = dx1*dx1 + dy1*dy1 + dz1*dz1;
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R2 = dx2*dx2 + dy2*dy2 + dz2*dz2;
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RX = dx1*dx2 + dy1*dy2 + dz1*dz2;
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R1=sqrt(R1);
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R2=sqrt(R2);
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COS=RX/(R1*R2);
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DT=(acos(COS)-ANGLE)*ROH;
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DR1=R1-ROH;
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DR2=R2-ROH;
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DR1S=DR1*DR1;
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DR2S=DR2*DR2;
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DRP=DR1+DR2;
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DTS=DT*DT;
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LPOTA += (FC11*(DR1S+DR2S)+FC33*DTS)*0.5
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+FC12*DR1*DR2+FC13*DRP*DT
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+(FC111*(DR1S*DR1+DR2S*DR2)+FC333*DTS*DT+FC112*DRP*DR1*DR2+
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FC113*(DR1S+DR2S)*DT+FC123*DR1*DR2*DT+FC133*DRP*DTS)*ROHI;
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LPOTA += (FC1111*(DR1S*DR1S+DR2S*DR2S)+FC3333*DTS*DTS+
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FC1112*(DR1S+DR2S)*DR1*DR2+FC1122*DR1S*DR2S+
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FC1113*(DR1S*DR1+DR2S*DR2)*DT+FC1123*DRP*DR1*DR2*DT+
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FC1133*(DR1S+DR2S)*DTS+FC1233*DR1*DR2*DTS+
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FC1333*DRP*DTS*DT)*ROHI2;
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} /* for mol */
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BARRIER(gl->PotengBar, NumProcs);
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/* compute inter-molecular potential energy */
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LPOTR=0.0;
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LPTRF=0.0;
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half_mol = NMOL/2;
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for (mol = StartMol[ProcID]; mol < StartMol[ProcID+1]; mol++) {
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long comp_last = mol + half_mol;
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long icomp;
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if (NMOL%2 == 0) {
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if ((half_mol <= mol) && (mol%2 == 0)) {
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comp_last--;
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}
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if ((mol < half_mol) && (comp_last%2 == 1)) {
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comp_last--;
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}
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}
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for (icomp = mol+1; icomp <= comp_last; icomp++) {
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comp = icomp;
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if (comp > NMOL1) comp = comp%NMOL;
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CSHIFT(VAR[mol].F[DISP][XDIR],VAR[comp].F[DISP][XDIR],
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VAR[mol].VM[XDIR], VAR[comp].VM[XDIR],XL,BOXH,BOXL);
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CSHIFT(VAR[mol].F[DISP][YDIR],VAR[comp].F[DISP][YDIR],
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VAR[mol].VM[YDIR], VAR[comp].VM[YDIR],YL,BOXH,BOXL);
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CSHIFT(VAR[mol].F[DISP][ZDIR],VAR[comp].F[DISP][ZDIR],
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VAR[mol].VM[ZDIR], VAR[comp].VM[ZDIR],ZL,BOXH,BOXL);
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KC=0;
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for (K = 0; K < 9; K++) {
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RS[K]=XL[K]*XL[K]+YL[K]*YL[K]+ZL[K]*ZL[K];
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if (RS[K] > CUT2)
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KC=KC+1;
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} /* for k */
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if (KC != 9) {
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for (K = 0; K < 9; K++) {
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if (RS[K] <= CUT2) {
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RL[K]=sqrt(RS[K]);
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}
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else {
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RL[K]=CUTOFF;
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RS[K]=CUT2;
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} /* else */
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} /* for K */
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LPOTR= LPOTR-QQ2/RL[1]-QQ2/RL[2]-QQ2/RL[3]-QQ2/RL[4]
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+QQ /RL[5]+QQ /RL[6]+QQ /RL[7]+QQ /RL[8]
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+QQ4/RL[0];
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LPTRF= LPTRF-REF2*RS[0]-REF1*((RS[5]+RS[6]+RS[7]+RS[8])*0.5
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-RS[1]-RS[2]-RS[3]-RS[4]);
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if (KC <= 0) {
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for (K = 9; K < 14; K++) {
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RL[K]=sqrt(XL[K]*XL[K]+YL[K]*YL[K]+ZL[K]*ZL[K]);
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}
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LPOTR= LPOTR+A1* exp(-B1*RL[9])
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+A2*(exp(-B2*RL[ 5])+exp(-B2*RL[ 6])
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+exp(-B2*RL[ 7])+exp(-B2*RL[ 8]))
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+A3*(exp(-B3*RL[10])+exp(-B3*RL[11])
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+exp(-B3*RL[12])+exp(-B3*RL[13]))
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-A4*(exp(-B4*RL[10])+exp(-B4*RL[11])
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+exp(-B4*RL[12])+exp(-B4*RL[13]));
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} /* if KC <= 0 */
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} /* if KC != 9 */
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} /* for comp */
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} /* for mol */
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/* update shared sums from computed private sums */
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LOCK(gl->PotengSumLock);
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*POTA = *POTA + LPOTA;
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*POTR = *POTR + LPOTR;
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*PTRF = *PTRF + LPTRF;
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UNLOCK(gl->PotengSumLock);
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} /* end of subroutine POTENG */
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