- 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
- logical loc_qlike,adaptive
- 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)
-
- real*8 odl(max_template,maxdim),sigma_odl(max_template,maxdim),
- & dih(max_template,maxres),sigma_dih(max_template,maxres),
- & sigma_odlir(max_template,maxdim)
-c
-c Specification of new variables used in subroutine e_modeller
-c modified by FP (Nov.,2014)
- real*8 xxtpl(max_template,maxres),yytpl(max_template,maxres),
- & zztpl(max_template,maxres),thetatpl(max_template,maxres),
- & sigma_theta(max_template,maxres),
- & sigma_d(max_template,maxres)
-c
-
- integer ires_homo(maxdim),
- & jres_homo(maxdim),idomain(max_template,maxres)
-
- double precision v_ini,d_time,d_time0,t_bath,tau_bath,
- & EK,potE,potEcomp(0:n_ene+8),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),
- & qloc(3,maxfrag_back),
- & qin_back(3,maxfrag_back,maxprocs/20),
- & uconst_back
+! General MD parameters
+ double precision v_ini,d_time,d_time0,t_bath,tau_bath,
+ & dvmax,damax,edriftmax
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,lim_odl,lim_dih,link_start_homo,link_end_homo,
- & idihconstr_start_homo,idihconstr_end_homo
+ & count_reset_vel,ntime_split,ntime_split0,
+ & maxtime_split
logical large,print_compon,tbf,rest,reset_moment,reset_vel,
- & surfarea,rattle,usampl,mdpdb,RESPA,preminim,
- & l_homo(max_template,maxdim)
- 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,
- & qin_back,qloc,wfrag_back,nfrag_back,ifrag_back
-
- common /homrestr/ odl,dih,sigma_dih,sigma_odl,
- & lim_odl,lim_dih,ires_homo,jres_homo,link_start_homo,
- & link_end_homo,idihconstr_start_homo,idihconstr_end_homo,
- & idomain,l_homo
-c
-c FP (30/10/2014,04/03/2015)
-c
- common /homrestr_double/
- & xxtpl,yytpl,zztpl,thetatpl,sigma_theta,sigma_d,sigma_odlir
-c
- 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,loc_qlike,adaptive
- common /mdpar/ v_ini,d_time,d_time0,scal_fric,
- & t_bath,tau_bath,dvmax,damax,n_timestep,mdpdb,
+ & rattle,mdpdb,RESPA,preminim
+ common /mdpar/ v_ini,d_time,d_time0,t_bath,
+ & tau_bath,dvmax,damax,n_timestep,mdpdb,
& ntime_split,ntime_split0,maxtime_split,
- & ntwx,ntwe,large,print_compon,tbf,rest,preminim
- 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,
+ & ntwx,ntwe,lang,large,print_compon,tbf,rest,preminim,
& 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(ntyp1),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
+! Basic quantities
+ double precision EK,potE,potEcomp(0:n_ene+8),totE,totT,amax,
+ & kinetic_T
+ common /MDcalc/ totT,totE,potE,potEcomp,EK,amax,edriftmax,
+ & kinetic_T
+! Parameters of distributed calculations of accelerations from forces
+ integer igmult_start,igmult_end,my_ng_count,ng_start,ng_counts,
+ & nginv_start,nginv_counts,myginv_ng_count
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)
+! Gradient components
+ double precision gcart, gxcart, gradcag,gradxag
+ common /mdgrad/ gcart(3,0:MAXRES), gxcart(3,0:MAXRES),
+ & gradcag(3,MAXRES),gradxag(3,MAXRES)
projects / unres.git / blobdiff