include 'COMMON.MINIM'
include 'COMMON.DERIV'
include 'COMMON.SPLITELE'
+ include 'COMMON.MD'
c Common blocks from the diagonalization routines
- COMMON /IOFILE/ IR,IW,IP,IJK,IPK,IDAF,NAV,IODA(400)
+ COMMON /IOFILE/ IR,IW,IPP,IJK,IPK,IDAF,NAV,IODA(400)
COMMON /MACHSW/ KDIAG,ICORFL,IXDR
logical mask_r
c real*8 text1 /'initial_i'/
#ifndef SPLITELE
nprint_ene=nprint_ene-1
#endif
+ usampl=.true.
return
end
c-------------------------------------------------------------------------
& "EVDW SC-SC","EVDW2 SC-p","EES p-p","ECORR4 ","ECORR5 ",
& "ECORR6 ","EELLO ","ETURN3 ","ETURN4 ","ETURN6 ",
& "EBE bend","ESC SCloc","ETORS ","ETORSD ","EHPB ","EVDWPP ",
- & "ESTR ","EVDW2_14 ","UCONST ", " ","ESCCOR"," "," "/
+ & "ESTR ","EVDW2_14 ","UCONST ", " ","ESCCOR"," "," ",
+ & "Ehomology","DFA DIS","DFA TOR","DFA NEI","DFA BET"/
data wname /
& "WSC","WSCP","WELEC","WCORR","WCORR5","WCORR6","WEL_LOC",
& "WTURN3","WTURN4","WTURN6","WANG","WSCLOC","WTOR","WTORD",
& "WSTRAIN","WVDWPP","WBOND","SCAL14"," "," ","WSCCOR",
- & " "," "/
- data nprint_ene /20/
+ & " "," ","EHOMO","WDFAD","WDFAT","WDFAN","WDFAB"/
+ data nprint_ene /25/
data print_order/1,2,3,11,12,13,14,4,5,6,7,8,9,10,19,18,15,17,16,
- & 21,0,0,0/
+ & 21,24,25,26,27,28,0,0,0/
end
c---------------------------------------------------------------------------
subroutine init_int_table
include 'COMMON.IOUNITS'
include 'COMMON.DERIV'
include 'COMMON.CONTACTS'
- common /przechowalnia/ iturn3_start_all(0:MaxProcs),
- & iturn3_end_all(0:MaxProcs),iturn4_start_all(0:MaxProcs),
- & iturn4_end_all(0:MaxProcs),iatel_s_all(0:MaxProcs),
- & iatel_e_all(0:MaxProcs),ielstart_all(maxres,0:MaxProcs-1),
- & ielend_all(maxres,0:MaxProcs-1),
+ include 'COMMON.MD'
+ common /przechowalnia/ iturn3_start_all(0:max_fg_procs),
+ & iturn3_end_all(0:max_fg_procs),iturn4_start_all(0:max_fg_procs),
+ & iturn4_end_all(0:max_fg_procs),iatel_s_all(0:max_fg_procs),
+ &iatel_e_all(0:max_fg_procs),ielstart_all(maxres,0:max_fg_procs-1),
+ & ielend_all(maxres,0:max_fg_procs-1),
& ntask_cont_from_all(0:max_fg_procs-1),
& itask_cont_from_all(0:max_fg_procs-1,0:max_fg_procs-1),
& ntask_cont_to_all(0:max_fg_procs-1),
cd & (ihpb(i),jhpb(i),i=1,nss)
do i=nnt,nct-1
scheck=.false.
+ if (dyn_ss) goto 10
do ii=1,nss
if (ihpb(ii).eq.i+nres) then
scheck=.true.
call int_bounds(nres-2,ithet_start,ithet_end)
ithet_start=ithet_start+2
ithet_end=ithet_end+2
+ write (iout,*) "ithet_start",ithet_start," ithet_end",ithet_end
call int_bounds(nct-nnt-2,iturn3_start,iturn3_end)
iturn3_start=iturn3_start+nnt
iphi_start=iturn3_start+2
include "COMMON.INTERACT"
include "COMMON.SETUP"
include "COMMON.IOUNITS"
- integer ii,jj,itask(4),ntask_cont_to,itask_cont_to(0:MaxProcs-1)
+ integer ii,jj,itask(4),
+ & ntask_cont_to,itask_cont_to(0:max_fg_procs-1)
logical flag
integer iturn3_start_all,iturn3_end_all,iturn4_start_all,
& iturn4_end_all,iatel_s_all,iatel_e_all,ielstart_all,ielend_all
- common /przechowalnia/ iturn3_start_all(0:MaxProcs),
- & iturn3_end_all(0:MaxProcs),iturn4_start_all(0:MaxProcs),
- & iturn4_end_all(0:MaxProcs),iatel_s_all(0:MaxProcs),
- & iatel_e_all(0:MaxProcs),ielstart_all(maxres,0:MaxProcs-1),
- & ielend_all(maxres,0:MaxProcs-1)
+ common /przechowalnia/ iturn3_start_all(0:max_fg_procs),
+ & iturn3_end_all(0:max_fg_procs),iturn4_start_all(0:max_fg_procs),
+ & iturn4_end_all(0:max_fg_procs),iatel_s_all(0:max_fg_procs),
+ &iatel_e_all(0:max_fg_procs),ielstart_all(maxres,0:max_fg_procs-1),
+ & ielend_all(maxres,0:max_fg_procs-1)
integer iproc,isent,k,l
c Determines whether to send interaction ii,jj to other processors; a given
c interaction can be sent to at most 2 processors.
include "COMMON.SETUP"
include "COMMON.IOUNITS"
integer ii,jj,itask(2),ntask_cont_from,
- & itask_cont_from(0:MaxProcs-1)
+ & itask_cont_from(0:max_fg_procs-1)
logical flag
integer iturn3_start_all,iturn3_end_all,iturn4_start_all,
& iturn4_end_all,iatel_s_all,iatel_e_all,ielstart_all,ielend_all
- common /przechowalnia/ iturn3_start_all(0:MaxProcs),
- & iturn3_end_all(0:MaxProcs),iturn4_start_all(0:MaxProcs),
- & iturn4_end_all(0:MaxProcs),iatel_s_all(0:MaxProcs),
- & iatel_e_all(0:MaxProcs),ielstart_all(maxres,0:MaxProcs-1),
- & ielend_all(maxres,0:MaxProcs-1)
+ common /przechowalnia/ iturn3_start_all(0:max_fg_procs),
+ & iturn3_end_all(0:max_fg_procs),iturn4_start_all(0:max_fg_procs),
+ & iturn4_end_all(0:max_fg_procs),iatel_s_all(0:max_fg_procs),
+ &iatel_e_all(0:max_fg_procs),ielstart_all(maxres,0:max_fg_procs-1),
+ & ielend_all(maxres,0:max_fg_procs-1)
integer iproc,k,l
do iproc=fg_rank+1,nfgtasks-1
do k=iturn3_start_all(iproc),iturn3_end_all(iproc)
subroutine add_task(iproc,ntask_cont,itask_cont)
implicit none
include "DIMENSIONS"
- integer iproc,ntask_cont,itask_cont(0:MaxProcs-1)
+ integer iproc,ntask_cont,itask_cont(0:max_fg_procs-1)
integer ii
do ii=1,ntask_cont
if (itask_cont(ii).eq.iproc) return
include 'COMMON.IOUNITS'
include 'COMMON.SETUP'
include 'COMMON.CONTROL'
+c write(2,*)"hpb_partition: nhpb=",nhpb
#ifdef MPI
call int_bounds(nhpb,link_start,link_end)
if (.not. out1file)
link_start=1
link_end=nhpb
#endif
+c write(2,*)"hpb_partition: link_start=",nhpb," link_end=",link_end
+ return
+ end
+c------------------------------------------------------------------------------
+ subroutine homology_partition
+ implicit real*8 (a-h,o-z)
+ include 'DIMENSIONS'
+#ifdef MPI
+ include 'mpif.h'
+#endif
+ include 'COMMON.SBRIDGE'
+ include 'COMMON.IOUNITS'
+ include 'COMMON.SETUP'
+ include 'COMMON.CONTROL'
+ include 'COMMON.MD'
+ include 'COMMON.INTERACT'
+cd write(iout,*)"homology_partition: lim_odl=",lim_odl,
+cd & " lim_dih",lim_dih
+#ifdef MPI
+ if (me.eq.king .or. .not. out1file) write (iout,*) "MPI"
+ call int_bounds(lim_odl,link_start_homo,link_end_homo)
+ call int_bounds(lim_dih,idihconstr_start_homo,
+ & idihconstr_end_homo)
+ idihconstr_start_homo=idihconstr_start_homo+nnt-1+3
+ idihconstr_end_homo=idihconstr_end_homo+nnt-1+3
+ if (me.eq.king .or. .not. out1file)
+ & write (iout,*) 'Processor',fg_rank,' CG group',kolor,
+ & ' absolute rank',MyRank,
+ & ' lim_odl',lim_odl,' link_start=',link_start_homo,
+ & ' link_end',link_end_homo,' lim_dih',lim_dih,
+ & ' idihconstr_start_homo',idihconstr_start_homo,
+ & ' idihconstr_end_homo',idihconstr_end_homo
+#else
+ write (iout,*) "Not MPI"
+ link_start_homo=1
+ link_end_homo=lim_odl
+ idihconstr_start_homo=nnt+3
+ idihconstr_end_homo=lim_dih+nnt-1+3
+ write (iout,*)
+ & ' lim_odl',lim_odl,' link_start=',link_start_homo,
+ & ' link_end',link_end_homo,' lim_dih',lim_dih,
+ & ' idihconstr_start_homo',idihconstr_start_homo,
+ & ' idihconstr_end_homo',idihconstr_end_homo
+#endif
return
end
projects / unres.git / blobdiff