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.
85 lines
3.2 KiB
C
85 lines
3.2 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 "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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/* predicts new values for displacement and its five derivatives
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*
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* NOR1 : NOR1 = NORDER + 1 = 7 (for a sixth-order method)
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*/
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void PREDIC(double *C, long NOR1, long ProcID)
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{
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/* this routine calculates predicted F(X), F'(X), F''(X), ... */
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long JIZ;
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long JI;
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long L;
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double S;
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long func, mol, dir, atom;
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JIZ=2;
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/* .....loop over F(X), F'(X), F''(X), ..... */
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for (func = 0; func < NORDER; func++) {
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for (mol = StartMol[ProcID]; mol < StartMol[ProcID+1]; mol++)
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for ( dir = 0; dir < NDIR; dir++)
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for ( atom = 0; atom < NATOM; atom++ ) {
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JI = JIZ;
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/* sum over Taylor Series */
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S = 0.0;
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for ( L = func; L < NORDER; L++) {
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S += C[JI] * VAR[mol].F[L+1][dir][atom];
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JI++;
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} /* for */
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VAR[mol].F[func][dir][atom] += S;
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} /* for atom */
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JIZ += NOR1;
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} /* for func */
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} /* end of subroutine PREDIC */
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/* corrects the predicted values, based on forces etc. computed in the interim
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*
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* PCC : the predictor-corrector constants
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* NOR1: NORDER + 1 = 7 for a sixth-order method)
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*/
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void CORREC(double *PCC, long NOR1, long ProcID)
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{
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/*
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.....this routine calculates corrected F(X), F'(X), F"(X), ....
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from corrected F(X) = predicted F(X) + PCC(1)*(FR-SD)
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where SD is predicted accl. F"(X) and FR is computed
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accl. (force/mass) at predicted position
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*/
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double Y;
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long mol, dir, atom, func;
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for (mol = StartMol[ProcID]; mol < StartMol[ProcID+1]; mol++) {
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for (dir = 0; dir < NDIR; dir++) {
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for (atom = 0; atom < NATOM; atom++) {
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Y = VAR[mol].F[FORCES][dir][atom] - VAR[mol].F[ACC][dir][atom];
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for ( func = 0; func < NOR1; func++)
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VAR[mol].F[func][dir][atom] += PCC[func] * Y;
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} /* for atom */
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} /* for dir */
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} /* for mol */
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} /* end of subroutine CORREC */
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