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.
92 lines
3.4 KiB
C
92 lines
3.4 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 "parameters.h"
|
|
#include "mdvar.h"
|
|
#include "water.h"
|
|
#include "wwpot.h"
|
|
#include "cnst.h"
|
|
#include "mddata.h"
|
|
#include "global.h"
|
|
|
|
void SYSCNS() /* sets up some system constants */
|
|
{
|
|
TSTEP=TSTEP/UNITT; /* time between steps */
|
|
NATMO=NATOMS*NMOL; /* total number of atoms in system */
|
|
NATMO3=NATMO*3; /* number of atoms * number of spatial dimensions */
|
|
FPOT= UNITM * pow((UNITL/UNITT),2.0) / (BOLTZ*TEMP*NATMO);
|
|
FKIN=FPOT*0.50/(TSTEP*TSTEP);
|
|
|
|
/* computed length of the cubical "box". Note that box size is
|
|
* computed as being large enough to handle the input number of
|
|
* water molecules
|
|
*/
|
|
|
|
BOXL= pow( (NMOL*WTMOL*UNITM/RHO),(1.00/3.00));
|
|
|
|
/* normalized length of computational box (in Angstroms) */
|
|
|
|
BOXL=BOXL/UNITL;
|
|
|
|
/* # of boxes per side */
|
|
|
|
BOXH = BOXL*0.50;
|
|
|
|
/* set cutoff radius if it was not already read in nonzero from
|
|
the input file in water.C. If it was defined in the input file,
|
|
then that definition is retained. */
|
|
|
|
if (CUTOFF == 0.0) {
|
|
CUTOFF=max(BOXH,CUTOFF); /* cutoff radius is max of BOXH
|
|
and default (= 0); i.e. CUTOFF
|
|
radius is set to half the normalized
|
|
box length */
|
|
}
|
|
|
|
if (CUTOFF > 11.0) CUTOFF = 11.0; /* cutoff never greater than 11
|
|
Angstrom */
|
|
|
|
BOX_PER_SIDE = ( BOXL / CUTOFF);
|
|
|
|
/* BOX_PER_SIDE is always >=1 */
|
|
if (!BOX_PER_SIDE) BOX_PER_SIDE = 1;
|
|
|
|
/* Length of a box in Angstroms */
|
|
|
|
BOX_LENGTH = BOXL / ( (double) BOX_PER_SIDE);
|
|
|
|
BPS_SQRD = BOX_PER_SIDE * BOX_PER_SIDE;
|
|
|
|
NumBoxes = BOX_PER_SIDE * BOX_PER_SIDE * BOX_PER_SIDE;
|
|
|
|
REF1= -QQ/(CUTOFF*CUTOFF*CUTOFF);
|
|
REF2=2.00*REF1;
|
|
REF4=2.00*REF2;
|
|
CUT2=CUTOFF*CUTOFF; /* square of cutoff radius, used
|
|
to actually decide whether an
|
|
interaction should be computed in
|
|
INTERF and POTENG */
|
|
|
|
FHM=(TSTEP*TSTEP*0.50)/HMAS;
|
|
FOM=(TSTEP*TSTEP*0.50)/OMAS;
|
|
NMOL1=NMOL-1;
|
|
|
|
} /* end of subroutine SYSCNS */
|