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), & 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 & nfrag,npair,nfrag_back, & ifrag_back(3,maxfrag_back,maxprocs/20) integer nresn,nyosh,nnos logical large,print_compon 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 /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 double precision pstok,restok(ntyp+1),cPoise,Rb common /langevin/ pstok,restok double precision t_bath common /mdpar/ t_bath