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
4.6 KiB
C
169 lines
4.6 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 <stdio.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 "frcnst.h"
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#include "fileio.h"
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#include "parameters.h"
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#include "mddata.h"
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#include "global.h"
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/* set up some constants; this routine is executed by
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* a single processor before others are created
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*
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* N : NORDER + 1 = 7 for a sixth-order method
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* C : DIMENSION C(N,N)
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*/
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void CNSTNT(long N, double *C)
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{
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long NN,N1,K1;
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double TN,TK,CM;
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/* molecular constants for water in angstrom, radian, and a.m.u. */
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NATOMS = 3;
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ROH = 0.9572;
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ROHI = ONE/ROH;
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ROHI2 = ROHI*ROHI;
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ANGLE = 1.824218;
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OMAS = 15.99945;
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HMAS = 1.007825;
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WTMOL = OMAS+TWO*HMAS;
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/* units used to scale variables (in c.g.s.) */
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UNITT = 1.0e-15;
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UNITL = 1.0e-8;
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UNITM = 1.6605655e-24;
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BOLTZ = 1.380662e-16;
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AVGNO = 6.022045e23;
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/* force constants scaled (divided) by (UNITM/UNITT**2) */
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FC11 = 0.512596;
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FC33 = 0.048098;
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FC12 = -0.005823;
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FC13 = 0.016452;
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FC111 = -0.57191;
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FC333 = -0.007636;
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FC112 = -0.001867;
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FC113 = -0.002047;
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FC123 = -0.03083;
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FC133 = -0.0094245;
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FC1111 = 0.8431;
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FC3333 = -0.00193;
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FC1112 = -0.0030;
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FC1122 = 0.0036;
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FC1113 = -0.012;
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FC1123 = 0.0060;
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FC1133 = -0.0048;
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FC1233 = 0.0211;
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FC1333 = 0.006263;
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/* water-water interaction parameters */
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QQ = 0.07152158;
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A1 = 455.313100;
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B1 = 5.15271070;
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A2 = 0.27879839;
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B2 = 2.76084370;
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A3 = 0.60895706;
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B3 = 2.96189550;
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A4 = 0.11447336;
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B4 = 2.23326410;
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CM = 0.45682590;
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AB1 = A1*B1;
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AB2 = A2*B2;
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AB3 = A3*B3;
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AB4 = A4*B4;
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C1 = ONE-CM;
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C2 = 0.50*CM;
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QQ2 = 2.00*QQ;
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QQ4 = 2.00*QQ2;
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/* calculate the coefficients of taylor series expansion */
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/* for F(X), F"(X), F""(X), ...... (with DELTAT**N/N] included) */
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/* in C(1,1),..... C(1,2),..... C(1,3),....... */
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C[1] = ONE;
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for (N1=2;N1<=N;N1++) {
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NN = N1-1;
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TN = NN;
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C[N1] = ONE;
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TK = ONE;
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for (K1=2;K1<=N1;K1++) {
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C[(K1-1)*N+NN] = C[(K1-2)*N+NN+1]*TN/TK;
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NN = NN-1;
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TN = TN-ONE;
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TK = TK+ONE;
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}
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}
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/* predictor-corrector constants for 2nd order differential equation */
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PCC[2] = ONE;
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N1 = N-1;
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switch(N1) {
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case 1:
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case 2:
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fprintf(six,"***** ERROR: THE ORDER HAS TO BE GREATER THAN 2 ****");
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break;
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case 3:
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PCC[0] = ONE/6.00;
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PCC[1] = FIVE/6.00;
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PCC[3] = ONE/3.00;
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break;
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case 4:
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PCC[0] = (double) 19.00/120.00;
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PCC[1] = (double) 3.00/4.00;
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PCC[3] = ONE/2.00;
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PCC[4] = ONE/12.00;
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break;
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case 5:
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PCC[0] = (double) 3.00/20.00;
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PCC[1] = (double) 251.00/360.00;
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PCC[3] = (double) 11.00/18.00;
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PCC[4] = ONE/6.00;
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PCC[5] = ONE/60.00;
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break;
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case 6:
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PCC[0] = (double) 863.00/6048.00;
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PCC[1] = (double) 665.00/1008.00;
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PCC[3] = (double) 25.00/36.00;
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PCC[4] = (double) 35.00/144.00;
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PCC[5] = ONE/24.00;
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PCC[6] = ONE/360.00;
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break;
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case 7:
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PCC[0] = (double) 275.00/2016.00;
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PCC[1] = (double) 19087.00/30240.00;
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PCC[3] = (double) 137.00/180.00;
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PCC[4] = FIVE/16.00;
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PCC[5] = (double) 17.00/240.00;
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PCC[6] = ONE/120.00;
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PCC[7] = ONE/2520.00;
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break;
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default:
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break;
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}
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} /* end of subroutine CNSTNT */
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