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 odl(max_template,maxdim),sigma_odl(max_template,maxdim),
18 & dih(max_template,maxres),sigma_dih(max_template,maxres),
19 & sigma_odlir(max_template,maxdim)
21 c Specification of new variables used in subroutine e_modeller
22 c modified by FP (Nov.,2014)
23 real*8 xxtpl(max_template,maxres),yytpl(max_template,maxres),
24 & zztpl(max_template,maxres),thetatpl(max_template,maxres),
25 & sigma_theta(max_template,maxres),
26 & sigma_d(max_template,maxres)
29 integer ires_homo(maxdim),jres_homo(maxdim)
31 double precision v_ini,d_time,d_time0,t_bath,tau_bath,
32 & EK,potE,potEcomp(0:n_ene+4),totE,totT,amax,kinetic_T,dvmax,damax,
34 & eq_time,wfrag(50,maxprocs/20),wpair(100,maxprocs/20),
35 & qfrag(50),qpair(100),
36 & qinfrag(50,maxprocs/20),qinpair(100,maxprocs/20),
37 & Ucdfrag,Ucdpair,dUdconst(3,0:MAXRES),Uconst,
38 & dUdxconst(3,0:MAXRES),dqwol(3,0:MAXRES),dxqwol(3,0:MAXRES),
39 & utheta(maxfrag_back),ugamma(maxfrag_back),uscdiff(maxfrag_back),
40 & dutheta(maxres),dugamma(maxres),duscdiff(3,maxres),
41 & duscdiffx(3,maxres),wfrag_back(3,maxfrag_back,maxprocs/20),
43 integer n_timestep,ntwx,ntwe,lang,count_reset_moment,
44 & count_reset_vel,reset_fricmat,nfrag,npair,nfrag_back,
45 & ifrag_back(3,maxfrag_back,maxprocs/20),ntime_split,ntime_split0,
46 & maxtime_split,lim_odl,lim_dih,link_start_homo,link_end_homo,
47 & idihconstr_start_homo,idihconstr_end_homo
51 c integer ithetaconstr_start_homo,ithetaconstr_end_homo
53 integer nresn,nyosh,nnos
54 double precision glogs,qmass,vlogs,xlogs
55 logical large,print_compon,tbf,rest,reset_moment,reset_vel,
56 & surfarea,rattle,usampl,mdpdb,RESPA,tnp,tnp1,tnh,xiresp,preminim
57 integer igmult_start,igmult_end,my_ng_count,ng_start,ng_counts,
58 & nginv_start,nginv_counts,myginv_ng_count
59 common /back_constr/ uconst_back,utheta,ugamma,uscdiff,
60 & dutheta,dugamma,duscdiff,duscdiffx,
61 & wfrag_back,nfrag_back,ifrag_back
62 common /homrestr/ odl,dih,sigma_dih,sigma_odl,
63 & lim_odl,lim_dih,ires_homo,jres_homo,link_start_homo,
64 & link_end_homo,idihconstr_start_homo,idihconstr_end_homo,
66 c FP (30/10/2014,04/03/2015)
68 & xxtpl,yytpl,zztpl,thetatpl,sigma_theta,sigma_d,sigma_odlir
70 common /qmeas/ qfrag,qpair,qinfrag,qinpair,wfrag,wpair,eq_time,
71 & Ucdfrag,Ucdpair,dUdconst,dUdxconst,dqwol,dxqwol,Uconst,
72 & iset,mset,nset,usampl,ifrag,ipair,npair,nfrag
73 common /mdpar/ v_ini,d_time,d_time0,scal_fric,
74 & t_bath,tau_bath,dvmax,damax,n_timestep,mdpdb,
75 & ntime_split,ntime_split0,maxtime_split,
76 & ntwx,ntwe,large,print_compon,tbf,rest,tnp,tnp1,tnh,preminim
77 common /MDcalc/ totT,totE,potE,potEcomp,EK,amax,edriftmax,
79 common /lagrange/ d_t,d_t_old,d_t_new,d_t_work,
80 & d_t_work_new,d_a,d_a_old,d_a_work,d_af_work,d_as_work,d_a_short,
82 & A,Ginv,Gmat,Gvec,Geigen,Gsqrp,Gsqrm,
83 & vtot,dimen,dimen1,dimen3,lang,
84 & reset_moment,reset_vel,count_reset_moment,count_reset_vel,
86 common /inertia/ IP,ISC,MP,MSC
87 double precision scal_fric,rwat,etawat,gamp,
88 & gamsc(ntyp),stdfp,stdfsc(ntyp),stdforcp(MAXRES),
89 & stdforcsc(MAXRES),pstok,restok(ntyp+1),cPoise,Rb
90 common /langevin/ pstok,restok,gamp,gamsc,
91 & stdfp,stdfsc,stdforcp,stdforcsc,rwat,etawat,cPoise,Rb,surfarea,
93 common /mdpmpi/ igmult_start,igmult_end,my_ng_count,
95 & ng_start(0:MaxProcs-1),ng_counts(0:MaxProcs-1),
96 & nginv_start(0:MaxProcs),nginv_counts(0:MaxProcs-1)
97 double precision pi_np,pistar,s_np,s12_np,Q_np,E_old,H0,E_long,
98 & sold_np,d_t_half,Csplit,hhh
99 common /nosepoincare/ pi_np,pistar,s_np,s12_np,Q_np,E_old,H0,
100 & E_long,sold_np,d_t_half(3,0:MAXRES2),Csplit,hhh
101 common /nosehoover/ glogs(maxmnh),qmass(maxmnh),
102 & vlogs(maxmnh),xlogs(maxmnh),
103 & nresn,nyosh,nnos,xiresp
105 double precision dc_hmc,hmc_etot,totThmc
106 common /hmc_md/ dc_hmc(3,0:maxres2),hmc_etot,totThmc,hmc,hmc_acc