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implicit none
#include "mafdecls.fh"
#include "global.fh"
#ifdef MPI
# include "mpif.h"
#else
# include "tcgmsg.fh"
#endif
integer MAXNRG,MAXNB,MAXAT,MAXTIM
integer NSTES,NSTDF
integer MD_MAXPROC,MAXBINS
parameter (MAXNRG=50, MAXNB=100)
parameter (MAXAT = 40000)
parameter (MAXTIM=50)
parameter (NSTES=1000)
parameter (MAXBINS = 2000)
parameter (MD_MAXPROC=1024)
c
c Arrays containing locally held atoms and their properties. atot is
c the total number of atoms and antot is the number of locally held
c atoms. aidx is an array containing the absolute atomic index of
c each locally held atom. at is an array containing an index to the
c atom type, and ra is an array containing the coordinates, velocities,
c and forces of each locally held atom. The array ra contains
c ra(i,j,1): periodic coordinates that all are within the
c simulation cell
c ra(i,j,2): velocities
c ra(i,j,3): accelerations
c ra(i,j,4): forces (not including constraint forces)
c ra(i,j,5): momentum
c ra(i,j,6): absolute coordinates
c ra(i,j,7): complete forces from previous timestep
c ra(i,j,8): temporary storage to construct accelations with
c constraints
c
common /syspar/ ra(MAXAT,3,8),mass(MAXAT),at(MAXAT),aidx(MAXAT),
+ atot,antot
double precision ra,mass
integer at,aidx,atot,antot
c
c Global array handles and utility arrays for moving data around
c
common /ga_data/ g_size, gsize_lo(0:MD_MAXPROC), gsize_hi,
+ g_coords, gcoords_lo(2,0:MD_MAXPROC),
+ gcoords_hi(2),
+ g_frc, gfrc_lo(2,0:MD_MAXPROC), gfrc_hi(2),
+ g_acc, gacc_lo(2,0:MD_MAXPROC), gacc_hi(2),
+ g_index, gindex_lo(0:MD_MAXPROC), gindex_hi,
+ g_iat, giat_lo(2,0:MD_MAXPROC), giat_hi(2),
+ g_rvec, grvec_lo(0:MD_MAXPROC), grvec_hi
integer g_size, gsize_lo, gsize_hi, g_coords,gcoords_lo,
+ gcoords_hi, g_frc, gfrc_hi, gfrc_lo, g_acc, gacc_lo,
+ gacc_hi, g_index, gindex_lo, gindex_hi, g_iat, giat_hi,
+ giat_lo, g_rvec, grvec_lo, grvec_hi
common /md_par/ tau,dftmp,dfprs,dftm,dfpm,rsc(20,4),
+ tmprtr,prssr,tmass,pmass,tvol,tavg,tmstrt,
+ nsc,nstep,istep,ilist,dflalg,isc(20,4),istart,
+ istop,tmpflg,prsflg,ptflg,istat,itarg,itavg,
+ ipmode,iseed,mbflg,cmflg
double precision tau,dftmp,dfprs,dftm,dfpm,rsc,
+ tmprtr,prssr,tmass,pmass,tvol,tavg
integer tmstrt,nsc,nstep,istep,ilist,dflalg,isc
integer istart,istop,istat,itarg
integer itavg,ipmode,iseed
logical tmpflg,prsflg,ptflg,mbflg,cmflg
common /simpar/ xbox,ybox,zbox,xbox2,ybox2,zbox2,
+ vol1,vol2,vol3,scal1,scal2,scal3,
+ alen1(3),alen2(3),alen3(3)
double precision xbox,ybox,zbox,xbox2,ybox2,zbox2,
+ vol1,vol2,vol3,scal1,scal2,scal3,alen1,alen2,alen3
common /nrgpar/ nrg(MAXNRG),anrg(MAXNRG),anrg2(MAXNRG),
+ presf,presfx,presfy,presfz,esvr,esvd,esvoh,
+ esva,asev(MAXAT),nrgcnt,nrg2ct
double precision nrg,anrg,anrg2,presf,esvr,esvd,esvoh,esva,asev,
+ presfx,presfy,presfz
integer nrgcnt,nrg2ct
common /apars/ amass(50),e12(50,50),e6(50,50),
+ dcorr(50,50),rcorr(50,50),
+ frcorr(50,50),fdcorr(50,50),
+ rcut,acut(50,50),acut2(50,50),rcmax,icut,atnum
double precision amass,e12,e6,dcorr,rcorr,frcorr,fdcorr,acut,rcut,
+ acut2,rcmax
integer icut,atnum
common /md_timer/ tmstat(MAXTIM)
double precision tmstat
common /espar/ pmvac(NSTES),tmvac(NSTES),ipmvac(NSTES),
+ itmvac(NSTES),esinc,esstps,esflg
double precision pmvac,tmvac
integer ipmvac,itmvac,esinc,esstps
logical esflg
c
c coordinates of atoms that are not held locally are stored in xcrc,
c ycrd, zcrd, similarly, forces for atoms not held locally are stored
c in xfrc, yfrc, zfrc
c
common /md_buffer/xcrd(MAXAT),ycrd(MAXAT),zcrd(MAXAT),xfrc(MAXAT),
+ yfrc(MAXAT),zfrc(MAXAT),xacc(MAXAT),yacc(MAXAT),
+ zacc(MAXAT),mbuf(MAXAT),bidx(MAXAT),bat(MAXAT),
+ btot,savtot
double precision xcrd,ycrd,zcrd,xfrc,yfrc,zfrc,xacc,yacc,zacc,mbuf
integer bidx,bat,btot,savtot
c
common /md_cell/rcell,kcmax,nix(2000),niy(2000),niz(2000)
double precision rcell
integer kcmax,nix,niy,niz
c
c the xgru, xgrd etc. buffers keep track of which atoms are within a
c cutoff distance of the upper (u) and lower (d) boundaries of the
c cell. The ygbu, ygbd etc. buffers keep track of which buffer atoms
c are within a cutoff distance of the boundaries (these buffers are
c not needed for the x-direction updates). The ygbu, etc. buffers are
c used in the gather routine. The ysbu, etc. buffers are used in a
c similar way in the scatter routine.
c
common /svlist/ xgru(MAXAT),xgrd(MAXAT),ygru(MAXAT),ygrd(MAXAT),
+ zgru(MAXAT),zgrd(MAXAT),
+ ygbu(MAXAT),ygbd(MAXAT),zgbu(MAXAT),zgbd(MAXAT),
+ xsbu(MAXAT),xsbd(MAXAT),ysbu(MAXAT),ysbd(MAXAT),
+ zsbu(MAXAT),zsbd(MAXAT),
+ clist(6,MAXAT),
+ ixgru,ixgrd,iygru,iygrd,izgru,izgrd,
+ iygbu,iygbd,izgbu,izgbd
integer xgru,xgrd,ygru,ygrd,zgru,zgrd,
+ ygbu,ygbd,zgbu,zgbd,
+ ixgru,ixgrd,iygru,iygrd,izgru,izgrd,
+ iygbu,iygbd,izgbu,izgbd,ixsbu,ixsbd,iysbu,iysbd,
+ izsbu,izsbd
logical xsbu,xsbd,ysbu,ysbd,zsbu,zsbd
logical clist
c
common /neighbors/ nblist(MAXAT*MAXNB),nalast(MAXAT),
+ nblast(MAXAT),nafirst(MAXAT),nbfirst(MAXAT),
+ blist(3*MAXAT),balast(MAXAT),
+ bblast(MAXAT),bafirst(MAXAT),bbfirst(MAXAT)
integer nblist,nalast,nblast,nafirst,nbfirst
integer blist,balast,bblast,bafirst,bbfirst
c
common /clusterpar/ cl_cmx, cl_cmy, cl_cmz, r_cluster, cl_sep,
+ cl_vcmx, cl_vcmy, cl_vcmz,
+ cl_acmx, cl_acmy, cl_acmz,
+ cl_prssr, cl_mass, r_cluster_old,
+ cl_old(MAXAT,3,3), cl_cm_old(3),
+ cl_vcm_old(3), cl_vol1_old, cl_vol2_old,
+ cl_box_old(3), cl_alen1_old(3),
+ cl_alen2_old(3), cl_scal1_old, cl_scal2_old,
+ cl_at(MAXAT), cl_tot, ctot, nocluster
double precision cl_cmx, cl_cmy, cl_cmz, r_cluster, cl_sep,
+ cl_vcmx, cl_vcmy, cl_vcmz,
+ cl_acmx, cl_acmy, cl_acmz,
+ cl_prssr, cl_mass, cl_old, r_cluster_old,
+ cl_cm_old, cl_vcm_old, cl_vol1_old, cl_vol2_old,
+ cl_box_old, cl_alen1_old, cl_alen2_old,
+ cl_scal1_old, cl_scal2_old
integer cl_at, ctot, cl_tot
logical nocluster
common /solventpar/ sl_old(MAXAT,3,3),sl_at(MAXAT),sl_tot
double precision sl_old
integer sl_at, sl_tot
common /equil_protocol/ r_confine, equil_1, equil_2, equil_3,
+ window_1, window_2
double precision r_confine
integer equil_1, equil_2, equil_3, window_1, window_2
common /cllsnpar/ mmass, cllsn_idx, l_cllsn, cllsn_cnt,
+ cllsn_isav, failcount
double precision mmass
integer cllsn_idx, cllsn_cnt, cllsn_isav, failcount
logical l_cllsn
common /mcpar/ cl_lower, cl_upper, mc_step, mc_tmprtr, mc_dr,
+ r_distr(0:MAXBINS,10), r_cnt(10), mcbins, mcfreq,
+ mc_cnt, mc_start
double precision cl_lower, cl_upper, mc_step, mc_tmprtr, mc_dr
integer r_distr, r_cnt, mcbins, mcfreq, mc_cnt, mc_start
common /taskpar/ task_id, g_counter
integer task_id, g_counter
common /iopar/ l_stdio, l_rad, l_rst, l_step, l_oldcfg
logical l_stdio, l_rad, l_rst, l_step, l_oldcfg
common /adapt/ t_done, t_rmndr
double precision t_done, t_rmndr
common /hashpar/ link_a(MAXAT), top_a(MAXAT), hash_key_a(MAXAT),
+ hash_value_a(MAXAT), a_cnt
integer link_a, top_a, hash_key_a, hash_value_a, a_cnt
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