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Fri, Jul 5, 23:05
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Sun, Jul 7, 23:05 (2 d)
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rLAMMPS lammps
cbka.blk
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#include "reax_defs.h"
implicit real*8 (a-h,o-z),integer(i-n)
parameter (nneighmax=NNEIGHMAXDEF)
parameter (nat=NATDEF) !Max number of atoms
parameter (nattot=NATTOTDEF) !Max number of global atoms
parameter (nsort=NSORTDEF) !Max number of atom types
parameter (mbond=MBONDDEF) !Max number of bonds connected to one atom
parameter (na1mx3=3*nat) !3*max number of atoms
parameter (navib=NAVIBDEF) !for 2nd derivatives
parameter (nbotym=NBOTYMDEF) !Max number of bond types
parameter (nvatym=NVATYMDEF) !Max number of valency angle types
parameter (ntotym=NTOTYMDEF) !Max number of torsion angle types
parameter (nhbtym=NHBTYMDEF) !Max number of hydrogen bond types
parameter (nodmtym=NODMTYMDEF) !Max number of off-diagonal Morse types
parameter (nboallmax=NBOALLMAXDEF) !Max number of all bonds
parameter (nbomax=NBOMAXDEF) !Max number of bonds
parameter (nhbmax=NHBMAXDEF) !Max number of hydrogen bonds
parameter (nvamax=NVAMAXDEF) !Max number of valency angles
parameter (nopmax=NOPMAXDEF) !Max number of out of plane angles
parameter (ntomax=NTOMAXDEF) !Max number of torsion angles
parameter (npamax=NPAMAXDEF) !Max number of general parameters in force field
parameter (nmolmax=NMOLMAXDEF) !Max number of molecules in system
parameter (nmolset=NMOLSETDEF) !Max number of molecules in training set
parameter (mrestra=MRESTRADEF) !Max number of restraints
parameter (mtreg=MTREGDEF) !Max number of temperature regimes
parameter (mtzone=MTZONEDEF) !Max number of temperature zones
parameter (mvreg=MVREGDEF) !Max number of volume regimes
parameter (mvzone=MVZONEDEF) !Max number of volume zones
parameter (mereg=MEREGDEF) !Max number of electric field regimes
parameter (mezone=MEZONEDEF) !Max number of electric field zones
character*1 qr,qrset,qresi2
character*2 qaset,qadd
character*3 qresi1
character*5 qlabel,qffty,qbgfaxes,qbgfsgn,qresi3
character*20 qkeyw
character*25 qfile
character*40 qffield,qformat,qstrana2
character*60 qremark,qremset,qmolset
character*200 qstrana1
common
$/cbka/ dhbdc(nhbmax,3,3),cp(nat,3),
$ cadd(nat,3),d2(3*navib,3*navib),
$ veladd(3,nat),
$ aold(3,nat),dic(3,nat),pvdw1(nsort,nsort),
$ pvdw2(nsort,nsort),angimp(nat,6),
$ yt(na1mx3),pt(na1mx3),gi(na1mx3),enmolset(nmolset),
$ ai(na1mx3),bi(na1mx3),yi(na1mx3),pn(na1mx3),tbo(nat),
$ chgbgf(nattot),
$ abo2(nat),bor4(nat),bos(nbomax),
$ eldef(nat),vradic(nat),
$ vmo2(nat),
$ ro(nbomax),dbondr(nbomax),
$ dbosidr(nbomax),thgo(nopmax),
$ elmol(nmolmax),
$ elaf(nsort),vpq(nsort),
$ rvdw(nsort),alf(nsort),eps(nsort),chat(nsort),
$ rcore(nsort,nsort),ecore(nsort,nsort),acore(nsort,nsort),
$ vlp2(nsort),
$ valp2(nsort),vincr(nsort),
$ vval3(nsort),
$ vuncor(nbotym),
$ vop(nsort),
$ sigqeq(nsort),
$ rrcha(mrestra),
$ rmstra3(mrestra),
$ rmcha(mrestra),
$ rtcha(mrestra),rvcha(mrestra),
$ v2bo(ntotym),v3bo(ntotym),
$ eel,fctor,elr,
$ presx2,presy2,presz2,
$ tset2,
$ enmol,formol,vvol,tpnrad,
$ delvib,
$ taut2,tincr,xmasmd,
$ gdicmax,parc1,parc2,sumelec,
$ xinh,fsnh,vqnh,snh,ham,errnh,sumhe,
$ swa,swb2,swc0,swc1,swc2,swc3,swc4,swc5,swc6,
$ swc7,plr,endpo2,ccpar,
$ c4,estrmin,endpo,accincr,
$ endpoold,xadd,yadd,zadd,addist,taddmol,
$ Hug_E0, Hug_P0, Hug_V0, xImpVcm, shock_vel,
$ shock_z_sep
common
$/cbka/
$ ioop(nopmax,9),ifreqset(nmolset),
$ ijk(nat,4),icgeopt(nmolset),
$ irap(50),irdo(50,2),
$ ityadd(nat),
$ nmoloo(nat),iradic(nat),idef(nsort),nasort(nsort),
$ ibgr1(nattot),ibgr2(nattot),idupc(6),
$ imolsta(nat),
$ ncent2(nbomax),irads,nrdd,nrddf,nbiolab,nuge,
$ nbon2,npar,nodmty,ngnh,irac,nincrop,
$ nboty,mdstep,
$ nreac,
$ nbonop,icelo2,
$ iaddfreq,iveladd,invt,
$ noop,ndtau,
$ nelc3,nfc,nsav2,nmmax,ibh2,
$ nmmaxold,nfcold,icellold,imodfile,
$ icelo2old,inmov1,inmov2,nchaold,naa,nadattempt,
$ nequi,iadj,
$ ntest,nmm,
$ nmolo5o,nradcount,nmollset,iflga,
$ iperiod,ibgfversion,iremark,iconne,
$ kx,ky,kz,iexco,iruid,ibity,nvlist,
$ ityrad,iredo,iexx,iexy,iexz,ncellopt,
$ ndata2,nprob,nit,i5758,ingeo,nmoloold,itemp,
$ icgeo,ishock_type,isymm,
$ qadd(nat),qlabel(nattot),qffty(nattot),qresi1(nattot),
$ qresi2(nattot),qresi3(nattot),
$ qremark(20),qformat(20),qr,qffield,
$ qstrana1,qstrana2,qmolset(nmolset)
***********************************************************************
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