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)
17 real*8 sigma_dih(799,19), odl(799,799,19), dih(799,19),
18 & sigma_odl(799,799,19)
20 double precision v_ini,d_time,d_time0,t_bath,tau_bath,
21 & EK,potE,potEcomp(0:n_ene+4),totE,totT,amax,kinetic_T,dvmax,damax,
23 & eq_time,wfrag(50,maxprocs/20),wpair(100,maxprocs/20),
24 & qfrag(50),qpair(100),
25 & qinfrag(50,maxprocs/20),qinpair(100,maxprocs/20),
26 & Ucdfrag,Ucdpair,dUdconst(3,0:MAXRES),Uconst,ehomology_constr,
27 & dUdxconst(3,0:MAXRES),dqwol(3,0:MAXRES),dxqwol(3,0:MAXRES),
28 & utheta(maxfrag_back),ugamma(maxfrag_back),uscdiff(maxfrag_back),
29 & dutheta(maxres),dugamma(maxres),duscdiff(3,maxres),
30 & duscdiffx(3,maxres),wfrag_back(3,maxfrag_back,maxprocs/20),
32 integer n_timestep,ntwx,ntwe,lang,count_reset_moment,
33 & count_reset_vel,reset_fricmat,nfrag,npair,nfrag_back,
34 & ifrag_back(3,maxfrag_back,maxprocs/20),ntime_split,ntime_split0,
35 & maxtime_split, lim_odl, lim_dih
36 integer nresn,nyosh,nnos
37 double precision glogs,qmass,vlogs,xlogs
38 logical large,print_compon,tbf,rest,reset_moment,reset_vel,
39 & surfarea,rattle,usampl,mdpdb,RESPA,tnp,tnp1,tnh,xiresp
40 integer igmult_start,igmult_end,my_ng_count,ng_start,ng_counts,
41 & nginv_start,nginv_counts,myginv_ng_count
42 common /back_constr/ uconst_back,utheta,ugamma,uscdiff,
43 & dutheta,dugamma,duscdiff,duscdiffx,lim_odl,lim_dih,
44 & wfrag_back,nfrag_back,ifrag_back,odl,dih,sigma_dih,sigma_odl
45 common /qmeas/ qfrag,qpair,qinfrag,qinpair,wfrag,wpair,eq_time,
46 & Ucdfrag,Ucdpair,dUdconst,dUdxconst,dqwol,dxqwol,Uconst,
47 & iset,mset,nset,usampl,ifrag,ipair,npair,nfrag
48 common /mdpar/ v_ini,d_time,d_time0,scal_fric,
49 & t_bath,tau_bath,dvmax,damax,n_timestep,mdpdb,
50 & ntime_split,ntime_split0,maxtime_split,
51 & ntwx,ntwe,large,print_compon,tbf,rest,tnp,tnp1,tnh
52 common /MDcalc/ totT,totE,potE,potEcomp,EK,amax,edriftmax,
54 common /lagrange/ d_t,d_t_old,d_t_new,d_t_work,
55 & d_t_work_new,d_a,d_a_old,d_a_work,d_af_work,d_as_work,d_a_short,
57 & A,Ginv,Gmat,Gvec,Geigen,Gsqrp,Gsqrm,
58 & vtot,dimen,dimen1,dimen3,lang,
59 & reset_moment,reset_vel,count_reset_moment,count_reset_vel,
61 common /inertia/ IP,ISC,MP,MSC
62 double precision scal_fric,rwat,etawat,gamp,
63 & gamsc(ntyp),stdfp,stdfsc(ntyp),stdforcp(MAXRES),
64 & stdforcsc(MAXRES),pstok,restok(ntyp+1),cPoise,Rb
65 common /langevin/ pstok,restok,gamp,gamsc,
66 & stdfp,stdfsc,stdforcp,stdforcsc,rwat,etawat,cPoise,Rb,surfarea,
68 common /mdpmpi/ igmult_start,igmult_end,my_ng_count,
70 & ng_start(0:MaxProcs-1),ng_counts(0:MaxProcs-1),
71 & nginv_start(0:MaxProcs),nginv_counts(0:MaxProcs-1)
72 double precision pi_np,pistar,s_np,s12_np,Q_np,E_old,H0,E_long,
73 & sold_np,d_t_half,Csplit,hhh
74 common /nosepoincare/ pi_np,pistar,s_np,s12_np,Q_np,E_old,H0,
75 & E_long,sold_np,d_t_half(3,0:MAXRES2),Csplit,hhh
76 common /nosehoover/ glogs(maxmnh),qmass(maxmnh),
77 & vlogs(maxmnh),xlogs(maxmnh),
78 & nresn,nyosh,nnos,xiresp
80 double precision dc_hmc,hmc_etot,totThmc
81 common /hmc_md/ dc_hmc(3,0:maxres2),hmc_etot,totThmc,hmc,hmc_acc