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.
66 lines
3 KiB
C
66 lines
3 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 <math.h>
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#include "parameters.h"
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#include "mdvar.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 "mddata.h"
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#include "global.h"
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void SYSCNS() /* sets up some system constants */
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{
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TSTEP=TSTEP/UNITT; /* time between steps */
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NATMO=NATOMS*NMOL; /* total number of atoms in system */
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NATMO3=NATMO*3; /* number of atoms * number of spatial dimensions */
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FPOT= UNITM * pow((UNITL/UNITT),2.0) / (BOLTZ*TEMP*NATMO);
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FKIN=FPOT*0.50/(TSTEP*TSTEP);
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BOXL= pow( (NMOL*WTMOL*UNITM/RHO),(1.00/3.00)); /* computed
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length of the cubical "box". Note that box size is
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computed as being large enough to handle the input
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number of water molecules */
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BOXL=BOXL/UNITL; /* normalized length of computational box */
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BOXH=BOXL*0.50; /* half the box length, used in
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computing cutoff radius */
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if (CUTOFF == 0.0) {
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CUTOFF=max(BOXH,CUTOFF); /* cutoff radius is max of BOXH
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and default (= 0); i.e. CUTOFF
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radius is set to half the normalized
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box length */
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}
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if (CUTOFF > 11.0) CUTOFF = 11.0; /* cutoff never greater than 11
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Angstrom*/
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REF1= -QQ/(CUTOFF*CUTOFF*CUTOFF);
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REF2=2.00*REF1;
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REF4=2.00*REF2;
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CUT2=CUTOFF*CUTOFF; /* square of cutoff radius, used
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to actually decide whether an
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interaction should be computed in
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INTERF and POTENG */
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FHM=(TSTEP*TSTEP*0.50)/HMAS;
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FOM=(TSTEP*TSTEP*0.50)/OMAS;
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NMOL1=NMOL-1;
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} /* end of subroutine SYSCNS */
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