! -*- f90 -*- ! Note: the context of this file is case sensitive. subroutine bilans ! in zscorez.F integer :: nprocs integer :: master integer :: master1 integer :: me integer :: comm1 integer :: me1 integer :: nprocs1 integer :: wham_comm integer dimension(2049,4) :: indstart integer dimension(2049,4) :: indend integer dimension(2049,4) :: idispl integer dimension(2049,4) :: scount integer dimension(2049) :: indstart_map integer dimension(2049) :: indend_map integer dimension(2049) :: idispl_map integer dimension(2049) :: scount_map integer dimension(200000,4) :: i2ii character*256 :: thetname character*256 :: rotname character*256 :: torname character*256 :: tordname character*256 :: bondname character*256 :: fouriername character*256 :: elename character*256 :: sidename character*256 :: scpname character*256 :: sccorname character*256 :: patname character*256 :: outname character*256 :: intname character*256 :: pdbname character*256 :: mol2name character*256 :: statname character*256 :: intinname character*256 :: entname character*256 :: restartname character*256 :: prefix character*3 :: pot character*256 :: scratchdir character*256 :: sidepname character*256 :: liptranname character dimension(10,4,256),intent(c) :: pdbfile character*256 :: csa_rbank character*256 :: csa_seed character*256 :: csa_history character*256 :: csa_bank character*256 :: csa_bank1 character*256 :: csa_alpha character*256 :: csa_alpha1 character*256 :: csa_bankt character*256 :: csa_int character*256 :: csa_bank_reminimized character*256 :: csa_native_int character*256 :: csa_in integer :: icsa_rbank integer :: icsa_seed integer :: icsa_history integer :: icsa_bank integer :: icsa_bank1 integer :: icsa_alpha integer :: icsa_alpha1 integer :: icsa_bankt integer :: icsa_int integer :: icsa_bank_reminimized integer :: icsa_native_int integer :: icsa_in integer :: inp integer :: iout integer :: igeom integer :: intin integer :: ipdb integer :: imol2 integer :: ipdbin integer :: ithep integer :: irotam integer :: itorp integer :: itordp integer :: ifourier integer :: ielep integer :: isidep integer :: iscpp integer :: isccor integer :: icbase integer :: istat integer :: ientin integer :: ientout integer :: isidep1 integer :: ibond integer :: iliptranpar double precision dimension(11) :: ttask integer dimension(11) :: nctask common /mpi_data/ nprocs,master,master1,me,comm1,me1,nprocs1,wham_comm,indstart,indend,idispl,scount,indstart_map,indend_map,idispl_map,scount_map,i2ii common /parfiles/ thetname,rotname,torname,tordname,bondname,fouriername,elename,sidename,scpname,sccorname,patname common /fnames/ outname,intname,pdbname,mol2name,statname,intinname,entname,restartname,prefix,pot,scratchdir,sidepname,liptranname,pdbfile common /csafiles/ csa_rbank,csa_seed,csa_history,csa_bank,csa_bank1,csa_alpha,csa_alpha1,csa_bankt,csa_int,csa_bank_reminimized,csa_native_int,csa_in common /csaunits/ icsa_rbank,icsa_seed,icsa_history,icsa_bank,icsa_bank1,icsa_alpha,icsa_alpha1,icsa_bankt,icsa_int,icsa_bank_reminimized,icsa_native_int,icsa_in common /iounits/ inp,iout,igeom,intin,ipdb,imol2,ipdbin,ithep,irotam,itorp,itordp,ifourier,ielep,isidep,iscpp,isccor,icbase,istat,ientin,ientout,isidep1,ibond,iliptranpar common /timing/ ttask,nctask end subroutine bilans subroutine proc_groups ! in zscorez.F integer :: nprocs integer :: master integer :: master1 integer :: me integer :: comm1 integer :: me1 integer :: nprocs1 integer :: wham_comm integer dimension(2049,4) :: indstart integer dimension(2049,4) :: indend integer dimension(2049,4) :: idispl integer dimension(2049,4) :: scount integer dimension(2049) :: indstart_map integer dimension(2049) :: indend_map integer dimension(2049) :: idispl_map integer dimension(2049) :: scount_map integer dimension(200000,4) :: i2ii character*256 :: thetname character*256 :: rotname character*256 :: torname character*256 :: tordname character*256 :: bondname character*256 :: fouriername character*256 :: elename character*256 :: sidename character*256 :: scpname character*256 :: sccorname character*256 :: patname character*256 :: outname character*256 :: intname character*256 :: pdbname character*256 :: mol2name character*256 :: statname character*256 :: intinname character*256 :: entname character*256 :: restartname character*256 :: prefix character*3 :: pot character*256 :: scratchdir character*256 :: sidepname character*256 :: liptranname character dimension(10,4,256),intent(c) :: pdbfile character*256 :: csa_rbank character*256 :: csa_seed character*256 :: csa_history character*256 :: csa_bank character*256 :: csa_bank1 character*256 :: csa_alpha character*256 :: csa_alpha1 character*256 :: csa_bankt character*256 :: csa_int character*256 :: csa_bank_reminimized character*256 :: csa_native_int character*256 :: csa_in integer :: icsa_rbank integer :: icsa_seed integer :: icsa_history integer :: icsa_bank integer :: icsa_bank1 integer :: icsa_alpha integer :: icsa_alpha1 integer :: icsa_bankt integer :: icsa_int integer :: icsa_bank_reminimized integer :: icsa_native_int integer :: icsa_in integer :: inp integer :: iout integer :: igeom integer :: intin integer :: ipdb integer :: imol2 integer :: ipdbin integer :: ithep integer :: irotam integer :: itorp integer :: itordp integer :: ifourier integer :: ielep integer :: isidep integer :: iscpp integer :: isccor integer :: icbase integer :: istat integer :: ientin integer :: ientout integer :: isidep1 integer :: ibond integer :: iliptranpar double precision dimension(10,7,4) :: betat double precision dimension(7,4) :: betmin double precision dimension(7,4) :: betmax double precision dimension(10,4) :: target_cv double precision dimension(10,4) :: weicv double precision dimension(4) :: wcv double precision dimension(1,10,5,4) :: nuexp double precision dimension(1,10,5,4) :: weinat double precision dimension(5,4) :: wnat double precision dimension(10,4) :: weilik double precision :: step_scan integer dimension(7,4) :: nbeta integer :: opt_mode integer :: nmcm integer :: iprt integer :: mode integer :: iseed integer :: maxstep integer :: maxstep_scan logical :: restart_flag common /mpi_data/ nprocs,master,master1,me,comm1,me1,nprocs1,wham_comm,indstart,indend,idispl,scount,indstart_map,indend_map,idispl_map,scount_map,i2ii common /parfiles/ thetname,rotname,torname,tordname,bondname,fouriername,elename,sidename,scpname,sccorname,patname common /fnames/ outname,intname,pdbname,mol2name,statname,intinname,entname,restartname,prefix,pot,scratchdir,sidepname,liptranname,pdbfile common /csafiles/ csa_rbank,csa_seed,csa_history,csa_bank,csa_bank1,csa_alpha,csa_alpha1,csa_bankt,csa_int,csa_bank_reminimized,csa_native_int,csa_in common /csaunits/ icsa_rbank,icsa_seed,icsa_history,icsa_bank,icsa_bank1,icsa_alpha,icsa_alpha1,icsa_bankt,icsa_int,icsa_bank_reminimized,icsa_native_int,icsa_in common /iounits/ inp,iout,igeom,intin,ipdb,imol2,ipdbin,ithep,irotam,itorp,itordp,ifourier,ielep,isidep,iscpp,isccor,icbase,istat,ientin,ientout,isidep1,ibond,iliptranpar common /vmcpar/ betat,betmin,betmax,target_cv,weicv,wcv,nuexp,weinat,wnat,weilik,step_scan,nbeta,opt_mode,nmcm,iprt,mode,iseed,maxstep,maxstep_scan,restart_flag end subroutine proc_groups subroutine work_partition(lprint) ! in zscorez.F logical :: lprint integer :: nprocs integer :: master integer :: master1 integer :: me integer :: comm1 integer :: me1 integer :: nprocs1 integer :: wham_comm integer dimension(2049,4) :: indstart integer dimension(2049,4) :: indend integer dimension(2049,4) :: idispl integer dimension(2049,4) :: scount integer dimension(2049) :: indstart_map integer dimension(2049) :: indend_map integer dimension(2049) :: idispl_map integer dimension(2049) :: scount_map integer dimension(200000,4) :: i2ii character*256 :: thetname character*256 :: rotname character*256 :: torname character*256 :: tordname character*256 :: bondname character*256 :: fouriername character*256 :: elename character*256 :: sidename character*256 :: scpname character*256 :: sccorname character*256 :: patname character*256 :: outname character*256 :: intname character*256 :: pdbname character*256 :: mol2name character*256 :: statname character*256 :: intinname character*256 :: entname character*256 :: restartname character*256 :: prefix character*3 :: pot character*256 :: scratchdir character*256 :: sidepname character*256 :: liptranname character dimension(10,4,256),intent(c) :: pdbfile character*256 :: csa_rbank character*256 :: csa_seed character*256 :: csa_history character*256 :: csa_bank character*256 :: csa_bank1 character*256 :: csa_alpha character*256 :: csa_alpha1 character*256 :: csa_bankt character*256 :: csa_int character*256 :: csa_bank_reminimized character*256 :: csa_native_int character*256 :: csa_in double precision dimension(200000,4) :: rmstb integer dimension(5) :: ntot integer dimension(5) :: ntot_work integer dimension(200000,4) :: list_conf integer dimension(200000,4) :: tsil integer :: nprot integer :: icsa_rbank integer :: icsa_seed integer :: icsa_history integer :: icsa_bank integer :: icsa_bank1 integer :: icsa_alpha integer :: icsa_alpha1 integer :: icsa_bankt integer :: icsa_int integer :: icsa_bank_reminimized integer :: icsa_native_int integer :: icsa_in integer :: inp integer :: iout integer :: igeom integer :: intin integer :: ipdb integer :: imol2 integer :: ipdbin integer :: ithep integer :: irotam integer :: itorp integer :: itordp integer :: ifourier integer :: ielep integer :: isidep integer :: iscpp integer :: isccor integer :: icbase integer :: istat integer :: ientin integer :: ientout integer :: isidep1 integer :: ibond integer :: iliptranpar double precision dimension(10,7,4) :: betat double precision dimension(7,4) :: betmin double precision dimension(7,4) :: betmax double precision dimension(10,4) :: target_cv double precision dimension(10,4) :: weicv double precision dimension(4) :: wcv double precision dimension(1,10,5,4) :: nuexp double precision dimension(1,10,5,4) :: weinat double precision dimension(5,4) :: wnat double precision dimension(10,4) :: weilik double precision :: step_scan integer dimension(7,4) :: nbeta integer :: opt_mode integer :: nmcm integer :: iprt integer :: mode integer :: iseed integer :: maxstep integer :: maxstep_scan logical :: restart_flag common /mpi_data/ nprocs,master,master1,me,comm1,me1,nprocs1,wham_comm,indstart,indend,idispl,scount,indstart_map,indend_map,idispl_map,scount_map,i2ii common /parfiles/ thetname,rotname,torname,tordname,bondname,fouriername,elename,sidename,scpname,sccorname,patname common /fnames/ outname,intname,pdbname,mol2name,statname,intinname,entname,restartname,prefix,pot,scratchdir,sidepname,liptranname,pdbfile common /csafiles/ csa_rbank,csa_seed,csa_history,csa_bank,csa_bank1,csa_alpha,csa_alpha1,csa_bankt,csa_int,csa_bank_reminimized,csa_native_int,csa_in common /classes/ rmstb,ntot,ntot_work,list_conf,tsil,nprot common /csaunits/ icsa_rbank,icsa_seed,icsa_history,icsa_bank,icsa_bank1,icsa_alpha,icsa_alpha1,icsa_bankt,icsa_int,icsa_bank_reminimized,icsa_native_int,icsa_in common /iounits/ inp,iout,igeom,intin,ipdb,imol2,ipdbin,ithep,irotam,itorp,itordp,ifourier,ielep,isidep,iscpp,isccor,icbase,istat,ientin,ientout,isidep1,ibond,iliptranpar common /vmcpar/ betat,betmin,betmax,target_cv,weicv,wcv,nuexp,weinat,wnat,weilik,step_scan,nbeta,opt_mode,nmcm,iprt,mode,iseed,maxstep,maxstep_scan,restart_flag end subroutine work_partition subroutine jebadelko(nvarr) ! in zscorez.F integer :: nvarr double precision dimension(3,300.0,10000,4) :: eneps double precision dimension(3,300.0) :: eneps_temp double precision dimension(21,4,ntyp + 23,ntyp + 23,2) :: etor_temp double precision dimension(36,25) :: ebend_temp_kcc double precision dimension(6,6,21,ntyp + 23,ntyp + 23) :: etor_temp_kcc double precision dimension(300.0,10,4) :: enepsave_ftot double precision dimension(300.0,10,4) :: eneps_mix_ftot double precision dimension(300.0,10,4) :: eneps_mix_fbistot double precision dimension(300.0,10,4) :: eneps_mixsq_ftot double precision dimension(600,10000,4) :: entor double precision dimension(600,10,4) :: entorave_ftot double precision dimension(600,10,4) :: entorave_fprimtot double precision dimension(600,10,4) :: entorave_fbistot double precision dimension(600,10,4) :: entor_mix_ftot double precision dimension(600,10,4) :: entor_mix_fprimtot double precision dimension(600,10,4) :: entor_mix_fbistot double precision dimension(600,10,4) :: entor_mixsq_ftot double precision dimension(10,3,4) :: efree double precision dimension(10,4) :: efree0 double precision dimension(10,3,4) :: elowest double precision dimension(10,3,4) :: elowest_ent double precision dimension(10,4) :: emean_ftot double precision dimension(10,4) :: ebis_ftot double precision dimension(25,10,4) :: eave_pftot double precision dimension(25,10,4) :: eave_pfprimtot double precision dimension(25,10,4) :: eave_pfbistot double precision dimension(25,10,4) :: emix_pftot double precision dimension(25,10,4) :: emix_pfprimtot double precision dimension(25,10,4) :: emix_pfbistot double precision dimension(10,4) :: esquare_ftot double precision dimension(25,10,4) :: emixsq_pftot double precision dimension(1,10,5,4) :: nuave double precision dimension(25,1,10,5,4) :: nu_pf double precision dimension(300.0,1,10,5,4) :: nuepsave_f double precision dimension(600,1,10,5,4) :: nutorave_f double precision dimension(1000,1) :: rder double precision dimension(300.0,1) :: reps double precision dimension(10,4) :: zvtot double precision dimension(4) :: heatbase double precision dimension(1000,10,4) :: zvdertot double precision dimension(300.0,10,4) :: zvepstot double precision dimension(600,1) :: rtor double precision dimension(600,10,4) :: zvtortot double precision dimension(1000,10,4) :: sumqder double precision dimension(300.0,10,4) :: sumqeps double precision dimension(600,10,4) :: sumqtor double precision dimension(10,4) :: sumlik double precision dimension(1000,10,4) :: sumlikder double precision dimension(300.0,10,4) :: sumlikeps double precision dimension(600,10,4) :: sumliktor double precision dimension(300.0,10,4) :: enepslowest_f double precision dimension(600,10,4) :: entorlowest_f integer dimension(10,7,4) :: ind_lowest integer :: nprocs integer :: master integer :: master1 integer :: me integer :: comm1 integer :: me1 integer :: nprocs1 integer :: wham_comm integer dimension(2049,4) :: indstart integer dimension(2049,4) :: indend integer dimension(2049,4) :: idispl integer dimension(2049,4) :: scount integer dimension(2049) :: indstart_map integer dimension(2049) :: indend_map integer dimension(2049) :: idispl_map integer dimension(2049) :: scount_map integer dimension(200000,4) :: i2ii double precision dimension(10000,10,4) :: ptab double precision dimension(4) :: sigma2 double precision dimension(1,5,200000,4) :: nu double precision dimension(1,5) :: nutemp integer dimension(5,4) :: numnat integer dimension(4) :: natlike integer :: natlik integer dimension(5) :: natliktemp integer dimension(5,4) :: natdim logical :: print_refstr logical dimension(4) :: caonly logical dimension(4) :: sconly logical dimension(4) :: rmscomp character*256 :: thetname character*256 :: rotname character*256 :: torname character*256 :: tordname character*256 :: bondname character*256 :: fouriername character*256 :: elename character*256 :: sidename character*256 :: scpname character*256 :: sccorname character*256 :: patname integer :: nparmset integer :: myparm character*256 :: outname character*256 :: intname character*256 :: pdbname character*256 :: mol2name character*256 :: statname character*256 :: intinname character*256 :: entname character*256 :: restartname character*256 :: prefix character*3 :: pot character*256 :: scratchdir character*256 :: sidepname character*256 :: liptranname character dimension(10,4,256),intent(c) :: pdbfile double precision :: stime double precision :: timlim double precision :: batime double precision :: prevtim double precision :: safety double precision :: rstime integer :: whatsup integer :: ndelta logical :: cutoffviol logical :: cutoffeval logical :: llocal character*256 :: csa_rbank character*256 :: csa_seed character*256 :: csa_history character*256 :: csa_bank character*256 :: csa_bank1 character*256 :: csa_alpha character*256 :: csa_alpha1 character*256 :: csa_bankt character*256 :: csa_int character*256 :: csa_bank_reminimized character*256 :: csa_native_int character*256 :: csa_in double precision dimension(10000,25,4) :: enetb double precision dimension(10000,25,4) :: enetb_orig double precision dimension(10000,25,4) :: enetb_oorig double precision dimension(200000,4) :: e_total double precision dimension(200000,4) :: etot_orig double precision dimension(200000,4) :: eini double precision dimension(200000,4) :: entfac double precision dimension(200000,10) :: e_total_t double precision dimension(200000,10) :: weirms double precision dimension(25) :: enetb_max double precision dimension(10,7,4) :: emin_orig double precision dimension(4) :: enecut double precision dimension(4) :: enecut_min double precision dimension(4) :: enecut_max double precision dimension(10,7,4) :: evar double precision dimension(4) :: e_lowb double precision dimension(4) :: t_lowb integer :: n_ene logical :: init_ene integer dimension(4) :: nchunk_ene integer dimension(4) :: nchunk_conf integer dimension(4) :: hefac integer dimension(4) :: htfac integer dimension(4) :: hemax_low integer dimension(4) :: htmax_low double precision dimension(25) :: ww double precision dimension(25) :: ww0 double precision dimension(25) :: ww_low double precision dimension(25) :: ww_up double precision dimension(25) :: ww_orig double precision dimension(25) :: ww_oorig double precision dimension(4,ntyp + 25,ntyp + 25,2) :: weitor double precision dimension(4,ntyp + 25,ntyp + 25,2) :: weitor_low double precision dimension(4,ntyp + 25,ntyp + 25,2) :: weitor_up double precision dimension(1000) :: x_orig double precision dimension(2,2) :: epp_low double precision dimension(2,2) :: epp_up double precision dimension(2,2) :: rpp_low double precision dimension(2,2) :: rpp_up double precision dimension(2,2) :: elpp6_low double precision dimension(2,2) :: elpp6_up double precision dimension(2,2) :: elpp3_low double precision dimension(2,2) :: elpp3_up double precision dimension(13,25) :: b_low double precision dimension(13,25) :: b_up double precision dimension(3,2,25) :: bnew1_low double precision dimension(3,2,25) :: bnew1_up double precision dimension(3,2,25) :: bnew2_low double precision dimension(3,2,25) :: bnew2_up double precision dimension(3,2,25) :: ccnew_low double precision dimension(3,2,25) :: ccnew_up double precision dimension(3,2,25) :: ddnew_low double precision dimension(3,2,25) :: ddnew_up double precision dimension(3,25) :: e0new_low double precision dimension(3,25) :: e0new_up double precision dimension(2,2,2,25) :: eenew_low double precision dimension(2,2,2,25) :: eenew_up double precision dimension(1000) :: x_up double precision dimension(1000) :: x_low double precision dimension(25,2) :: epscp_low double precision dimension(25,2) :: epscp_up double precision dimension(25,2) :: rscp_low double precision dimension(25,2) :: rscp_up double precision dimension(24) :: epss_low double precision dimension(24) :: epss_up double precision dimension(300.0) :: epsp_low double precision dimension(300.0) :: epsp_up double precision dimension(5,24) :: sigma_low double precision dimension(5,24) :: sigma_up double precision dimension(1000) :: xm double precision dimension(25,10,7,4) :: escal double precision dimension(25,10,7,4) :: escalprim double precision dimension(25,10,7,4) :: escalbis integer dimension(25) :: imask integer :: nsingle_sc integer :: npair_sc integer dimension(24) :: ityp_ssc integer dimension(2,300.0) :: ityp_psc integer dimension(2,2,4) :: mask_elec integer dimension(4,ntyp + 25,ntyp + 25,2) :: mask_tor integer dimension(13,25) :: mask_fourier integer dimension(3,2,25) :: mask_bnew1 integer dimension(3,2,25) :: mask_bnew2 integer dimension(3,2,25) :: mask_ccnew integer dimension(3,2,25) :: mask_ddnew integer dimension(3,25) :: mask_e0new integer dimension(2,2,2,25) :: mask_eenew integer dimension(5,24) :: mask_sigma integer dimension(25,2,2) :: mask_scp logical :: mod_other_params integer dimension(4) :: mod_fourier logical :: mod_elec logical :: mod_scp logical :: mod_side logical :: mod_side_other logical :: mod_sccor logical :: mod_tor integer dimension(25) :: iw double precision dimension(200000,4) :: rmstb integer dimension(5) :: ntot integer dimension(5) :: ntot_work integer dimension(200000,4) :: list_conf integer dimension(200000,4) :: tsil integer :: nprot integer :: icsa_rbank integer :: icsa_seed integer :: icsa_history integer :: icsa_bank integer :: icsa_bank1 integer :: icsa_alpha integer :: icsa_alpha1 integer :: icsa_bankt integer :: icsa_int integer :: icsa_bank_reminimized integer :: icsa_native_int integer :: icsa_in integer :: inp integer :: iout integer :: igeom integer :: intin integer :: ipdb integer :: imol2 integer :: ipdbin integer :: ithep integer :: irotam integer :: itorp integer :: itordp integer :: ifourier integer :: ielep integer :: isidep integer :: iscpp integer :: isccor integer :: icbase integer :: istat integer :: ientin integer :: ientout integer :: isidep1 integer :: ibond integer :: iliptranpar character dimension(5,12),intent(c) :: protname double precision :: t_func double precision :: t_grad double precision :: t_fhel double precision :: t_fbet double precision :: t_ghel double precision :: t_gbet double precision :: t_viol double precision :: t_gviol double precision :: t_map double precision :: t_alamap double precision :: t_betamap integer :: n_func integer :: n_grad integer :: n_fhel integer :: n_fbet integer :: n_ghel integer :: n_gbet integer :: n_viol integer :: n_gviol integer :: n_map integer :: n_alamap integer :: n_betamap double precision dimension(10,7,4) :: betat double precision dimension(7,4) :: betmin double precision dimension(7,4) :: betmax double precision dimension(10,4) :: target_cv double precision dimension(10,4) :: weicv double precision dimension(4) :: wcv double precision dimension(1,10,5,4) :: nuexp double precision dimension(1,10,5,4) :: weinat double precision dimension(5,4) :: wnat double precision dimension(10,4) :: weilik double precision :: step_scan integer dimension(7,4) :: nbeta integer :: opt_mode integer :: nmcm integer :: iprt integer :: mode integer :: iseed integer :: maxstep integer :: maxstep_scan logical :: restart_flag character dimension(100,4,80),intent(c) :: protfiles character dimension(4,80),intent(c) :: bprotfiles character dimension(4,80),intent(c) :: benefiles integer dimension(100) :: nfile_prot integer :: read_stat integer dimension(4) :: lenrec integer dimension(4) :: lenrec_ene integer dimension(4) :: lenrec_in common /weightder/ eneps,eneps_temp,etor_temp,ebend_temp_kcc,etor_temp_kcc,enepsave_ftot,eneps_mix_ftot,eneps_mix_fbistot,eneps_mixsq_ftot,entor,entorave_ftot,entorave_fprimtot,entorave_fbistot,entor_mix_ftot,entor_mix_fprimtot,entor_mix_fbistot,entor_mixsq_ftot,efree,efree0,elowest,elowest_ent,emean_ftot,ebis_ftot,eave_pftot,eave_pfprimtot,eave_pfbistot,emix_pftot,emix_pfprimtot,emix_pfbistot,esquare_ftot,emixsq_pftot,nuave,nu_pf,nuepsave_f,nutorave_f,rder,reps,zvtot,heatbase,zvdertot,zvepstot,rtor,zvtortot,sumqder,sumqeps,sumqtor,sumlik,sumlikder,sumlikeps,sumliktor,enepslowest_f,entorlowest_f,ind_lowest common /mpi_data/ nprocs,master,master1,me,comm1,me1,nprocs1,wham_comm,indstart,indend,idispl,scount,indstart_map,indend_map,idispl_map,scount_map,i2ii common /compar/ ptab,sigma2,nu,nutemp,numnat,natlike,natlik,natliktemp,natdim,print_refstr,caonly,sconly,rmscomp common /parfiles/ thetname,rotname,torname,tordname,bondname,fouriername,elename,sidename,scpname,sccorname,patname common /optim/ nparmset,myparm common /fnames/ outname,intname,pdbname,mol2name,statname,intinname,entname,restartname,prefix,pot,scratchdir,sidepname,liptranname,pdbfile common /time1/ stime,timlim,batime,prevtim,safety,rstime common /stoptim/ whatsup,ndelta,cutoffviol,cutoffeval,llocal common /csafiles/ csa_rbank,csa_seed,csa_history,csa_bank,csa_bank1,csa_alpha,csa_alpha1,csa_bankt,csa_int,csa_bank_reminimized,csa_native_int,csa_in common /energies/ enetb,enetb_orig,enetb_oorig,e_total,etot_orig,eini,entfac,e_total_t,weirms,enetb_max,emin_orig,enecut,enecut_min,enecut_max,evar,e_lowb,t_lowb,n_ene,init_ene,nchunk_ene,nchunk_conf,hefac,htfac,hemax_low,htmax_low common /chujec/ ww,ww0,ww_low,ww_up,ww_orig,ww_oorig,weitor,weitor_low,weitor_up,x_orig,epp_low,epp_up,rpp_low,rpp_up,elpp6_low,elpp6_up,elpp3_low,elpp3_up,b_low,b_up,bnew1_low,bnew1_up,bnew2_low,bnew2_up,ccnew_low,ccnew_up,ddnew_low,ddnew_up,e0new_low,e0new_up,eenew_low,eenew_up,x_up,x_low,epscp_low,epscp_up,rscp_low,rscp_up,epss_low,epss_up,epsp_low,epsp_up,sigma_low,sigma_up,xm,escal,escalprim,escalbis,imask,nsingle_sc,npair_sc,ityp_ssc,ityp_psc,mask_elec,mask_tor,mask_fourier,mask_bnew1,mask_bnew2,mask_ccnew,mask_ddnew,mask_e0new,mask_eenew,mask_sigma,mask_scp,mod_other_params,mod_fourier,mod_elec,mod_scp,mod_side,mod_side_other,mod_sccor,mod_tor,iw common /classes/ rmstb,ntot,ntot_work,list_conf,tsil,nprot common /csaunits/ icsa_rbank,icsa_seed,icsa_history,icsa_bank,icsa_bank1,icsa_alpha,icsa_alpha1,icsa_bankt,icsa_int,icsa_bank_reminimized,icsa_native_int,icsa_in common /iounits/ inp,iout,igeom,intin,ipdb,imol2,ipdbin,ithep,irotam,itorp,itordp,ifourier,ielep,isidep,iscpp,isccor,icbase,istat,ientin,ientout,isidep1,ibond,iliptranpar common /protnames/ protname common /timing/ t_func,t_grad,t_fhel,t_fbet,t_ghel,t_gbet,t_viol,t_gviol,t_map,t_alamap,t_betamap,n_func,n_grad,n_fhel,n_fbet,n_ghel,n_gbet,n_viol,n_gviol,n_map,n_alamap,n_betamap common /vmcpar/ betat,betmin,betmax,target_cv,weicv,wcv,nuexp,weinat,wnat,weilik,step_scan,nbeta,opt_mode,nmcm,iprt,mode,iseed,maxstep,maxstep_scan,restart_flag common /protfil/ protfiles,bprotfiles,benefiles,nfile_prot,read_stat,lenrec,lenrec_ene,lenrec_in end subroutine jebadelko ! 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