+++ /dev/null
- double precision gcart, gxcart, gradcag,gradxag
- common /mdgrad/ gcart(3,0:MAXRES), gxcart(3,0:MAXRES),
- & gradcag(3,MAXRES),gradxag(3,MAXRES)
- integer dimen,dimen1, dimen3, ifrag(2,50,maxprocs/20),
- & ipair(2,100,maxprocs/20),iset,
- & mset(maxprocs/20),nset
- double precision IP,ISC(ntyp+1),mp,
- & msc(ntyp+1),d_t_work(MAXRES6),
- & d_t_work_new(MAXRES6),d_t(3,0:MAXRES2),d_t_new(3,0:MAXRES2),
- & d_af_work(MAXRES6),d_as_work(MAXRES6),
- & d_t_old(3,0:MAXRES2),d_a_old(3,0:MAXRES2),d_a_short(3,0:MAXRES2),
- & Gmat(MAXRES2,MAXRES2),Ginv(MAXRES2,MAXRES2),A(MAXRES2,MAXRES2),
- & d_a(3,0:MAXRES2),d_a_work(6*MAXRES),kinetic_force(MAXRES6),
- & Gsqrp(MAXRES2,MAXRES2),Gsqrm(MAXRES2,MAXRES2),
- & vtot(MAXRES2),Gvec(maxres2,maxres2),Geigen(maxres2)
- double precision v_ini,d_time,d_time0,t_bath,tau_bath,
- & EK,potE,potEcomp(0:n_ene+4),totE,totT,amax,kinetic_T,dvmax,damax,
- & edriftmax,
- & eq_time,wfrag(50,maxprocs/20),wpair(100,maxprocs/20),
- & qfrag(50),qpair(100),
- & qinfrag(50,maxprocs/20),qinpair(100,maxprocs/20),
- & Ucdfrag,Ucdpair,dUdconst(3,0:MAXRES),Uconst,
- & dUdxconst(3,0:MAXRES),dqwol(3,0:MAXRES),dxqwol(3,0:MAXRES),
- & utheta(maxfrag_back),ugamma(maxfrag_back),uscdiff(maxfrag_back),
- & dutheta(maxres),dugamma(maxres),duscdiff(3,maxres),
- & duscdiffx(3,maxres),wfrag_back(3,maxfrag_back,maxprocs/20),
- & uconst_back
- integer n_timestep,ntwx,ntwe,lang,count_reset_moment,
- & count_reset_vel,reset_fricmat,nfrag,npair,nfrag_back,
- & ifrag_back(3,maxfrag_back,maxprocs/20),ntime_split,ntime_split0,
- & maxtime_split
- integer nresn,nyosh,nnos
- double precision glogs,qmass,vlogs,xlogs
- logical large,print_compon,tbf,rest,reset_moment,reset_vel,
- & surfarea,rattle,usampl,mdpdb,RESPA,tnp,tnp1,tnh,xiresp
- integer igmult_start,igmult_end,my_ng_count,ng_start,ng_counts,
- & nginv_start,nginv_counts,myginv_ng_count
- common /back_constr/ uconst_back,utheta,ugamma,uscdiff,
- & dutheta,dugamma,duscdiff,duscdiffx,
- & wfrag_back,nfrag_back,ifrag_back
- common /qmeas/ qfrag,qpair,qinfrag,qinpair,wfrag,wpair,eq_time,
- & Ucdfrag,Ucdpair,dUdconst,dUdxconst,dqwol,dxqwol,Uconst,
- & iset,mset,nset,usampl,ifrag,ipair,npair,nfrag
- common /mdpar/ v_ini,d_time,d_time0,scal_fric,
- & t_bath,tau_bath,dvmax,damax,n_timestep,mdpdb,
- & ntime_split,ntime_split0,maxtime_split,
- & ntwx,ntwe,large,print_compon,tbf,rest,tnp,tnp1,tnh
- common /MDcalc/ totT,totE,potE,potEcomp,EK,amax,edriftmax,
- & kinetic_T
- common /lagrange/ d_t,d_t_old,d_t_new,d_t_work,
- & d_t_work_new,d_a,d_a_old,d_a_work,d_af_work,d_as_work,d_a_short,
- & kinetic_force,
- & A,Ginv,Gmat,Gvec,Geigen,Gsqrp,Gsqrm,
- & vtot,dimen,dimen1,dimen3,lang,
- & reset_moment,reset_vel,count_reset_moment,count_reset_vel,
- & rattle,RESPA
- common /inertia/ IP,ISC,MP,MSC
- double precision scal_fric,rwat,etawat,gamp,
- & gamsc(ntyp),stdfp,stdfsc(ntyp),stdforcp(MAXRES),
- & stdforcsc(MAXRES),pstok,restok(ntyp+1),cPoise,Rb
- common /langevin/ pstok,restok,gamp,gamsc,
- & stdfp,stdfsc,stdforcp,stdforcsc,rwat,etawat,cPoise,Rb,surfarea,
- & reset_fricmat
- common /mdpmpi/ igmult_start,igmult_end,my_ng_count,
- & myginv_ng_count,
- & ng_start(0:MaxProcs-1),ng_counts(0:MaxProcs-1),
- & nginv_start(0:MaxProcs),nginv_counts(0:MaxProcs-1)
- double precision pi_np,pistar,s_np,s12_np,Q_np,E_old,H0,E_long,
- & sold_np,d_t_half,Csplit
- common /nosepoincare/ pi_np,pistar,s_np,s12_np,Q_np,E_old,H0,
- & E_long,sold_np,d_t_half(3,0:MAXRES2),Csplit
- common /nosehoover/ glogs(maxmnh),qmass(maxmnh),
- & vlogs(maxmnh),xlogs(maxmnh),
- & nresn,nyosh,nnos,xiresp