--- /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,hhh
+ 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,hhh
+ common /nosehoover/ glogs(maxmnh),qmass(maxmnh),
+ & vlogs(maxmnh),xlogs(maxmnh),
+ & nresn,nyosh,nnos,xiresp
+ integer hmc,hmc_acc
+ double precision dc_hmc,hmc_etot,totThmc
+ common /hmc_md/ dc_hmc(3,0:maxres2),hmc_etot,totThmc,hmc,hmc_acc
projects / unres.git / blobdiff