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 logical loc_qlike,adaptive
8 double precision IP,ISC(ntyp+1),mp,
9 & msc(ntyp+1),d_t_work(MAXRES6),
10 & d_t_work_new(MAXRES6),d_t(3,0:MAXRES2),d_t_new(3,0:MAXRES2),
11 & d_af_work(MAXRES6),d_as_work(MAXRES6),
12 & d_t_old(3,0:MAXRES2),d_a_old(3,0:MAXRES2),d_a_short(3,0:MAXRES2),
13 & Gmat(MAXRES2,MAXRES2),Ginv(MAXRES2,MAXRES2),A(MAXRES2,MAXRES2),
14 & d_a(3,0:MAXRES2),d_a_work(6*MAXRES),kinetic_force(MAXRES6),
15 & Gsqrp(MAXRES2,MAXRES2),Gsqrm(MAXRES2,MAXRES2),
16 & vtot(MAXRES2),Gvec(maxres2,maxres2),Geigen(maxres2)
18 real*8 odl(max_template,maxdim),sigma_odl(max_template,maxdim),
19 & dih(max_template,maxres),sigma_dih(max_template,maxres),
20 & sigma_odlir(max_template,maxdim)
22 c Specification of new variables used in subroutine e_modeller
23 c modified by FP (Nov.,2014)
24 real*8 xxtpl(max_template,maxres),yytpl(max_template,maxres),
25 & zztpl(max_template,maxres),thetatpl(max_template,maxres),
26 & sigma_theta(max_template,maxres),
27 & sigma_d(max_template,maxres)
30 integer ires_homo(maxdim),
31 & jres_homo(maxdim),idomain(max_template,maxres)
33 double precision v_ini,d_time,d_time0,t_bath,tau_bath,
34 & EK,potE,potEcomp(0:n_ene+8),totE,totT,amax,kinetic_T,dvmax,damax,
36 & eq_time,wfrag(50,maxprocs/20),wpair(100,maxprocs/20),
37 & qfrag(50),qpair(100),
38 & qinfrag(50,maxprocs/20),qinpair(100,maxprocs/20),
39 & Ucdfrag,Ucdpair,dUdconst(3,0:MAXRES),Uconst,
40 & dUdxconst(3,0:MAXRES),dqwol(3,0:MAXRES),dxqwol(3,0:MAXRES),
41 & utheta(maxfrag_back),ugamma(maxfrag_back),uscdiff(maxfrag_back),
42 & dutheta(maxres),dugamma(maxres),duscdiff(3,maxres),
43 & duscdiffx(3,maxres),wfrag_back(3,maxfrag_back,maxprocs/20),
44 & qloc(3,maxfrag_back),
45 & qin_back(3,maxfrag_back,maxprocs/20),
47 integer n_timestep,ntwx,ntwe,lang,count_reset_moment,
48 & count_reset_vel,reset_fricmat,nfrag,npair,nfrag_back,
49 & ifrag_back(3,maxfrag_back,maxprocs/20),ntime_split,ntime_split0,
50 & maxtime_split,lim_odl,lim_dih,link_start_homo,link_end_homo,
51 & idihconstr_start_homo,idihconstr_end_homo
52 logical large,print_compon,tbf,rest,reset_moment,reset_vel,
53 & surfarea,rattle,usampl,mdpdb,RESPA,preminim,
54 & l_homo(max_template,maxdim)
55 integer igmult_start,igmult_end,my_ng_count,ng_start,ng_counts,
56 & nginv_start,nginv_counts,myginv_ng_count
57 common /back_constr/ uconst_back,utheta,ugamma,uscdiff,
58 & dutheta,dugamma,duscdiff,duscdiffx,
59 & qin_back,qloc,wfrag_back,nfrag_back,ifrag_back
61 common /homrestr/ odl,dih,sigma_dih,sigma_odl,
62 & lim_odl,lim_dih,ires_homo,jres_homo,link_start_homo,
63 & link_end_homo,idihconstr_start_homo,idihconstr_end_homo,
66 c FP (30/10/2014,04/03/2015)
68 common /homrestr_double/
69 & xxtpl,yytpl,zztpl,thetatpl,sigma_theta,sigma_d,sigma_odlir
71 common /qmeas/ qfrag,qpair,qinfrag,qinpair,wfrag,wpair,eq_time,
72 & Ucdfrag,Ucdpair,dUdconst,dUdxconst,dqwol,dxqwol,Uconst,
73 & iset,mset,nset,usampl,ifrag,ipair,npair,nfrag,loc_qlike,adaptive
74 common /mdpar/ v_ini,d_time,d_time0,scal_fric,
75 & t_bath,tau_bath,dvmax,damax,n_timestep,mdpdb,
76 & ntime_split,ntime_split0,maxtime_split,
77 & ntwx,ntwe,large,print_compon,tbf,rest,preminim
78 common /MDcalc/ totT,totE,potE,potEcomp,EK,amax,edriftmax,
80 common /lagrange/ d_t,d_t_old,d_t_new,d_t_work,
81 & d_t_work_new,d_a,d_a_old,d_a_work,d_af_work,d_as_work,d_a_short,
83 & A,Ginv,Gmat,Gvec,Geigen,Gsqrp,Gsqrm,
84 & vtot,dimen,dimen1,dimen3,lang,
85 & reset_moment,reset_vel,count_reset_moment,count_reset_vel,
87 common /inertia/ IP,ISC,mp,MSC
88 double precision scal_fric,rwat,etawat,gamp,
89 & gamsc(ntyp1),stdfp,stdfsc(ntyp),stdforcp(MAXRES),
90 & stdforcsc(MAXRES),pstok,restok(ntyp+1),cPoise,Rb
91 common /langevin/ pstok,restok,gamp,gamsc,
92 & stdfp,stdfsc,stdforcp,stdforcsc,rwat,etawat,cPoise,Rb,surfarea,
94 common /mdpmpi/ igmult_start,igmult_end,my_ng_count,
96 & ng_start(0:MaxProcs-1),ng_counts(0:MaxProcs-1),
97 & nginv_start(0:MaxProcs),nginv_counts(0:MaxProcs-1)