X-Git-Url: http://mmka.chem.univ.gda.pl/gitweb/?a=blobdiff_plain;f=source%2Funres%2Fsrc-HCD-5D%2FCOMMON.MD;h=6988bd8009a4d36f0ff81f07f4adf4ea46ef481b;hb=a30bd29e64da2aa47b84963fdd0bf4192ead2738;hp=8e3203edbcd10590f13d0a70e9a9f67d1f16dda9;hpb=020e579626d686ec20ecd9f0cc4c8313f474e152;p=unres.git diff --git a/source/unres/src-HCD-5D/COMMON.MD b/source/unres/src-HCD-5D/COMMON.MD index 8e3203e..6988bd8 100644 --- a/source/unres/src-HCD-5D/COMMON.MD +++ b/source/unres/src-HCD-5D/COMMON.MD @@ -1,97 +1,30 @@ - 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)