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.
174 lines
6.4 KiB
C
174 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 */
|