source/xdrfpdb/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, 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_tp(3,0:MAXRES2),
  12      & Gmat(MAXRES6,MAXRES6),Ginv(MAXRES6,MAXRES6),A(MAXRES6,MAXRES6),
  13      & d_a(3,0:MAXRES2),d_a_work(6*MAXRES),kinetic_force(MAXRES6),
  14      & Gsqrp(MAXRES6,MAXRES6),Gsqrm(MAXRES6,MAXRES6),
  15      & vtot(MAXRES2),Gvec(maxres6,maxres6),Geigen(maxres6),
  16      & Ginv_block(MAXRES2,MAXRES2),fricmat_block(MAXRES2,MAXRES2)
  17        double precision v_ini,d_time,d_time0,t_bath,tau_bath,
  18      & EK,potE,potEcomp(0:n_ene+4),totE,totT,amax,kinetic_T,dvmax,damax,
  19      & edriftmax,
  20      & eq_time,wfrag(50,maxprocs/20),wpair(100,maxprocs/20),
  21      & qfrag(50),qpair(100),
  22      & qinfrag(50,maxprocs/20),qinpair(100,maxprocs/20),
  23      & Ucdfrag,Ucdpair,dUdconst(3,0:MAXRES),Uconst,
  24      & dUdxconst(3,0:MAXRES),dqwol(3,0:MAXRES),dxqwol(3,0:MAXRES),
  25      & utheta(maxfrag_back),ugamma(maxfrag_back),uscdiff(maxfrag_back),
  26      & dutheta(maxres),dugamma(maxres),duscdiff(3,maxres),
  27      & duscdiffx(3,maxres),wfrag_back(3,maxfrag_back,maxprocs/20),
  28      & uconst_back
  29       integer n_timestep,ntwx,ntwe,lang,count_reset_moment,
  30      & count_reset_vel,reset_fricmat,nfrag,npair,nfrag_back,
  31      & ifrag_back(3,maxfrag_back,maxprocs/20),ntime_split
  32       logical large,print_compon,tbf,rest,reset_moment,reset_vel,
  33      & surfarea,rattle,usampl,mdpdb,RESPA
  34       common /back_constr/ uconst_back,utheta,ugamma,uscdiff,
  35      & dutheta,dugamma,duscdiff,duscdiffx,
  36      & wfrag_back,nfrag_back,ifrag_back
  37       common /qmeas/ usampl,ifrag,ipair,wfrag,wpair,eq_time,
  38      & npair,nfrag,qfrag,qpair,qinfrag,qinpair,Ucdfrag,Ucdpair,
  39      & dUdconst,dUdxconst,dqwol,dxqwol,Uconst,iset,mset,nset
  40       common /mdpar/ v_ini,d_time,d_time0,scal_fric,
  41      & t_bath,tau_bath,n_timestep,mdpdb,ntime_split,
  42      & dvmax,damax,ntwx,ntwe,large,print_compon,tbf,rest
  43       common /MDcalc/ totT,totE,potE,potEcomp,EK,amax,edriftmax,
  44      & kinetic_T
  45       common /lagrange/ d_t,d_t_old,d_t_new,d_t_work,d_t_work_new,d_a,
  46      & d_a_old,d_a_work,d_af_work,d_as_work,kinetic_force,
  47      & A,Ginv,Gmat,Gvec,Geigen,Gsqrp,Gsqrm,vtot,dimen,dimen1,lang,
  48      & reset_moment,reset_vel,count_reset_moment,count_reset_vel,
  49      & rattle,RESPA,Ginv_block,fricmat_block
  50       common /inertia/ IP,ISC,MP,MSC
  51       double precision scal_fric,rwat,etawat,gamp,
  52      & gamsc(ntyp),stdfp,stdfsc(ntyp),stdforcp(MAXRES),
  53      & stdforcsc(MAXRES),pstok,restok(ntyp+1),cPoise,Rb
  54       common /langevin/ pstok,restok,gamp,gamsc,
  55      & stdfp,stdfsc,stdforcp,stdforcsc,rwat,etawat,cPoise,Rb,surfarea,
  56      & reset_fricmat