source/unres/src_MD/src/COMMON.MD

   1       double precision  gcart, gxcart, gradcag,gradxag
   2       common /mdgrad/ gcart(3,0:MAXRES), gxcart(3,0:MAXRES),
   3      & gradcag(3,MAXRES),gradxag(3,MAXRES)
   4        integer dimen,dimen1, dimen3, ifrag(2,50,maxprocs/20),
   5      &                       ipair(2,100,maxprocs/20),iset,
   6      &                       mset(maxprocs/20),nset
   7        double precision IP,ISC(ntyp+1),mp,
   8      & msc(ntyp+1),d_t_work(MAXRES6),
   9      & d_t_work_new(MAXRES6),d_t(3,0:MAXRES2),d_t_new(3,0:MAXRES2),
  10      & d_af_work(MAXRES6),d_as_work(MAXRES6),
  11      & d_t_old(3,0:MAXRES2),d_a_old(3,0:MAXRES2),d_a_short(3,0:MAXRES2),
  12      & Gmat(MAXRES2,MAXRES2),Ginv(MAXRES2,MAXRES2),A(MAXRES2,MAXRES2),
  13      & d_a(3,0:MAXRES2),d_a_work(6*MAXRES),kinetic_force(MAXRES6),
  14      & Gsqrp(MAXRES2,MAXRES2),Gsqrm(MAXRES2,MAXRES2),
  15      & vtot(MAXRES2),Gvec(maxres2,maxres2),Geigen(maxres2)
  16        double precision v_ini,d_time,d_time0,t_bath,tau_bath,
  17      & EK,potE,potEcomp(0:n_ene+4),totE,totT,amax,kinetic_T,dvmax,damax,
  18      & edriftmax,
  19      & eq_time,wfrag(50,maxprocs/20),wpair(100,maxprocs/20),
  20      & qfrag(50),qpair(100),
  21      & qinfrag(50,maxprocs/20),qinpair(100,maxprocs/20),
  22      & Ucdfrag,Ucdpair,dUdconst(3,0:MAXRES),Uconst,
  23      & dUdxconst(3,0:MAXRES),dqwol(3,0:MAXRES),dxqwol(3,0:MAXRES),
  24      & utheta(maxfrag_back),ugamma(maxfrag_back),uscdiff(maxfrag_back),
  25      & dutheta(maxres),dugamma(maxres),duscdiff(3,maxres),
  26      & duscdiffx(3,maxres),wfrag_back(3,maxfrag_back,maxprocs/20),
  27      & uconst_back
  28       integer n_timestep,ntwx,ntwe,lang,count_reset_moment,
  29      & count_reset_vel,reset_fricmat,nfrag,npair,nfrag_back,
  30      & ifrag_back(3,maxfrag_back,maxprocs/20),ntime_split,ntime_split0,
  31      & maxtime_split
  32       integer nresn,nyosh,nnos
  33       double precision glogs,qmass,vlogs,xlogs
  34       logical large,print_compon,tbf,rest,reset_moment,reset_vel,
  35      & surfarea,rattle,usampl,mdpdb,RESPA,tnp,tnp1,tnh,xiresp
  36       integer igmult_start,igmult_end,my_ng_count,ng_start,ng_counts,
  37      & nginv_start,nginv_counts,myginv_ng_count
  38       common /back_constr/ uconst_back,utheta,ugamma,uscdiff,
  39      & dutheta,dugamma,duscdiff,duscdiffx,
  40      & wfrag_back,nfrag_back,ifrag_back
  41       common /qmeas/ qfrag,qpair,qinfrag,qinpair,wfrag,wpair,eq_time,
  42      & Ucdfrag,Ucdpair,dUdconst,dUdxconst,dqwol,dxqwol,Uconst,
  43      & iset,mset,nset,usampl,ifrag,ipair,npair,nfrag
  44       common /mdpar/ v_ini,d_time,d_time0,scal_fric,
  45      & t_bath,tau_bath,dvmax,damax,n_timestep,mdpdb,
  46      & ntime_split,ntime_split0,maxtime_split,
  47      & ntwx,ntwe,large,print_compon,tbf,rest,tnp,tnp1,tnh
  48       common /MDcalc/ totT,totE,potE,potEcomp,EK,amax,edriftmax,
  49      & kinetic_T
  50       common /lagrange/ d_t,d_t_old,d_t_new,d_t_work,
  51      & d_t_work_new,d_a,d_a_old,d_a_work,d_af_work,d_as_work,d_a_short,
  52      & kinetic_force,
  53      & A,Ginv,Gmat,Gvec,Geigen,Gsqrp,Gsqrm,
  54      & vtot,dimen,dimen1,dimen3,lang,
  55      & reset_moment,reset_vel,count_reset_moment,count_reset_vel,
  56      & rattle,RESPA
  57       common /inertia/ IP,ISC,MP,MSC
  58       double precision scal_fric,rwat,etawat,gamp,
  59      & gamsc(ntyp),stdfp,stdfsc(ntyp),stdforcp(MAXRES),
  60      & stdforcsc(MAXRES),pstok,restok(ntyp+1),cPoise,Rb
  61       common /langevin/ pstok,restok,gamp,gamsc,
  62      & stdfp,stdfsc,stdforcp,stdforcsc,rwat,etawat,cPoise,Rb,surfarea,
  63      & reset_fricmat
  64       common /mdpmpi/ igmult_start,igmult_end,my_ng_count,
  65      & myginv_ng_count,
  66      & ng_start(0:MaxProcs-1),ng_counts(0:MaxProcs-1),
  67      & nginv_start(0:MaxProcs),nginv_counts(0:MaxProcs-1)
  68       double precision pi_np,pistar,s_np,s12_np,Q_np,E_old,H0,E_long,
  69      & sold_np,d_t_half,Csplit
  70       common /nosepoincare/ pi_np,pistar,s_np,s12_np,Q_np,E_old,H0,
  71      & E_long,sold_np,d_t_half(3,0:MAXRES2),Csplit
  72       common /nosehoover/ glogs(maxmnh),qmass(maxmnh),
  73      &                    vlogs(maxmnh),xlogs(maxmnh),
  74      &                    nresn,nyosh,nnos,xiresp