#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) ***********************************************************************