gem5/splash2/codes/apps/water-spatial/intraf.C
Sanchayan Maity 0f4b39775c Fix splash2 benchmark
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.
2017-04-26 21:33:02 +05:30

173 lines
6.4 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 <math.h>
#include "frcnst.h"
#include "mdvar.h"
#include "water.h"
#include "wwpot.h"
#include "parameters.h"
#include "mddata.h"
#include "split.h"
#include "global.h"
void INTRAF(double *VIR, long ProcID)
{
/* This routine calculates the intra-molecular force
* acting on each atom.
* FC11, FC12, FC13, AND FC33 are the quardratic force constants
* FC111, FC112, ....... ETC. are the cubic force constants
* FC1111, FC1112 ...... ETC. are the quartic force constants
*/
double SUM, R1, R2, VR1[4], VR2[4], COS, SIN;
double DT, DTS, DR1, DR1S, DR2, DR2S, R1S, R2S, DR11[4], DR23[4];
double DT1[4], DT3[4], F1, F2, F3, T1, T2;
double LVIR; /* private copy of global sum to reduce synchronized updates */
long dir, atom;
long i, j, k;
struct link *curr_ptr;
struct list_of_boxes *curr_box;
double *temp_p;
curr_box = my_boxes[ProcID];
while (curr_box) {
i = curr_box->coord[XDIR]; /* X coordinate of box */
j = curr_box->coord[YDIR]; /* Y coordinate of box */
k = curr_box->coord[ZDIR]; /* Z coordinate of box */
curr_ptr = BOX[i][j][k].list;
while (curr_ptr) {
SUM=0.0;
R1=0.0;
R2=0.0;
/* loop through the three directions */
for (dir=XDIR; dir<=ZDIR; dir++) {
temp_p = curr_ptr->mol.F[DISP][dir];
curr_ptr->mol.VM[dir] = C1 * temp_p[O]
+ C2 * (temp_p[H1] +
temp_p[H2] );
VR1[dir] = temp_p[O] - temp_p[H1];
R1 += VR1[dir] * VR1[dir];
VR2[dir] = temp_p[O] - temp_p[H2];
R2 += VR2[dir] * VR2[dir];
SUM += VR1[dir] * VR2[dir];
} /* for dir */
R1=sqrt(R1);
R2=sqrt(R2);
/*calc cos(THETA), sin(THETA), delta(R1), delta(R2), delta(THETA)*/
COS=SUM/(R1*R2);
SIN=sqrt(ONE-COS*COS);
DT=(acos(COS)-ANGLE)*ROH;
DTS=DT*DT;
DR1=R1-ROH;
DR1S=DR1*DR1;
DR2=R2-ROH;
DR2S=DR2*DR2;
/* calculate derivatives of R1/X1, R2/X3, THETA/X1, and THETA/X3 */
R1S=ROH/(R1*SIN);
R2S=ROH/(R2*SIN);
for (dir = XDIR; dir <= ZDIR; dir++) {
DR11[dir]=VR1[dir]/R1;
DR23[dir]=VR2[dir]/R2;
DT1[dir]=(-DR23[dir]+DR11[dir]*COS)*R1S;
DT3[dir]=(-DR11[dir]+DR23[dir]*COS)*R2S;
} /* for dir */
/* calculate forces */
F1=FC11*DR1+FC12*DR2+FC13*DT;
F2=FC33*DT +FC13*(DR1+DR2);
F3=FC11*DR2+FC12*DR1+FC13*DT;
F1=F1+(3.0*FC111*DR1S+FC112*(2.0*DR1+DR2)*DR2
+2.0*FC113*DR1*DT+FC123*DR2*DT+FC133*DTS)*ROHI;
F2=F2+(3.0*FC333*DTS+FC113*(DR1S+DR2S)
+FC123*DR1*DR2+2.0*FC133*(DR1+DR2)*DT)*ROHI;
F3=F3+(3.0*FC111*DR2S+FC112*(2.0*DR2+DR1)*DR1
+2.0*FC113*DR2*DT+FC123*DR1*DT+FC133*DTS)*ROHI;
F1=F1+(4.0*FC1111*DR1S*DR1+FC1112*(3.0*DR1S+DR2S)
*DR2+2.0*FC1122*DR1*DR2S+3.0*FC1113*DR1S*DT
+FC1123*(2.0*DR1+DR2)*DR2*DT+(2.0*FC1133*DR1
+FC1233*DR2+FC1333*DT)*DTS)*ROHI2;
F2=F2+(4.0*FC3333*DTS*DT+FC1113*(DR1S*DR1+DR2S*DR2)
+FC1123*(DR1+DR2)*DR1*DR2+2.0*FC1133*(DR1S+DR2S)
*DT+2.0*FC1233*DR1*DR2*DT+3.0*FC1333*(DR1+DR2)*DTS)
*ROHI2;
F3=F3+(4.0*FC1111*DR2S*DR2+FC1112*(3.0*DR2S+DR1S)
*DR1+2.0*FC1122*DR1S*DR2+3.0*FC1113*DR2S*DT
+FC1123*(2.0*DR2+DR1)*DR1*DT+(2.0*FC1133*DR2
+FC1233*DR1+FC1333*DT)*DTS)*ROHI2;
/* Update forces */
for (dir = XDIR; dir <= ZDIR; dir++) {
temp_p = curr_ptr->mol.F[FORCES][dir];
T1=F1*DR11[dir]+F2*DT1[dir];
temp_p[H1] = T1;
T2=F3*DR23[dir]+F2*DT3[dir];
temp_p[H2] = T2;
temp_p[O] = -(T1+T2);
} /* for dir */
curr_ptr = curr_ptr->next_mol;
} /* while curr_ptr */
curr_box = curr_box->next_box;
} /* while curr_box */
/* calculate summation of the product of the displacement and computed
force for every molecule, direction, and atom */
LVIR=0.0;
curr_box = my_boxes[ProcID];
while (curr_box) {
i = curr_box->coord[XDIR]; /* X coordinate of box */
j = curr_box->coord[YDIR]; /* Y coordinate of box */
k = curr_box->coord[ZDIR]; /* Z coordinate of box */
curr_ptr = BOX[i][j][k].list;
while (curr_ptr) {
for ( dir = XDIR; dir <= ZDIR; dir++)
for (atom = 0; atom < NATOM; atom++)
LVIR += curr_ptr->mol.F[DISP][dir][atom] *
curr_ptr->mol.F[FORCES][dir][atom];
curr_ptr = curr_ptr->next_mol;
} /* while curr_ptr */
curr_box = curr_box->next_box;
} /* while curr_box */
/* Update potential energy */
LOCK(gl->IntrafVirLock);
*VIR = *VIR + LVIR;
UNLOCK(gl->IntrafVirLock);
} /* end of subroutine INTRAF */