X-Git-Url: http://mmka.chem.univ.gda.pl/gitweb/?a=blobdiff_plain;f=source%2Funres%2Fsrc_MD-M%2Finitialize_p.F;h=11a8267718aceb5d089571067253d0cfe1b467b2;hb=9b34a2f96dcd2b17215a7751bfa9840b95ebd75e;hp=7ee3e423e25fc6646332f4b8685e6df13cc65e6f;hpb=a8d848a53132a158ba39f3aa1cb20cb382d18f84;p=unres.git diff --git a/source/unres/src_MD-M/initialize_p.F b/source/unres/src_MD-M/initialize_p.F index 7ee3e42..11a8267 100644 --- a/source/unres/src_MD-M/initialize_p.F +++ b/source/unres/src_MD-M/initialize_p.F @@ -180,7 +180,7 @@ c call memmon_print_usage() enddo enddo enddo - do j=0,3 + do j=0,3 polthet(j,i)=0.0D0 enddo do j=1,3 @@ -205,16 +205,16 @@ c call memmon_print_usage() nlob(ntyp1)=0 dsc(ntyp1)=0.0D0 do i=-maxtor,maxtor - itortyp(i)=0 + itortyp(i)=0 cc write (iout,*) "TU DOCHODZE",i,itortyp(i) do iblock=1,2 do j=-maxtor,maxtor - do k=1,maxterm + do k=1,maxterm v1(k,j,i,iblock)=0.0D0 v2(k,j,i,iblock)=0.0D0 enddo enddo - enddo + enddo enddo do iblock=1,2 do i=-maxtor,maxtor @@ -333,14 +333,16 @@ 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 ", "EDIHC ","ESCCOR", + & "Eliptran","Eafmforce","Ehomology","ESAXS"/ 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/ + & "WSTRAIN","WVDWPP","WBOND","SCAL14","WDIHCSN"," ","WSCCOR", + & "Wliptran","WAFM ","EHOMO","WSAXS"/ + 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/ + & 21,24,22,23,20,25/ end c--------------------------------------------------------------------------- subroutine init_int_table @@ -626,6 +628,11 @@ C Partition local interactions call int_bounds(nres-2,ithet_start,ithet_end) ithet_start=ithet_start+2 ithet_end=ithet_end+2 + call int_bounds(nsaxs,isaxs_start,isaxs_end) +c isaxs_start=isaxs_start+nnt-1 +c isaxs_end=isaxs_end+nnt-1 + write (iout,*) me," isaxs_start",isaxs_start, + & " isaxs_end",isaxs_end call int_bounds(nct-nnt-2,iturn3_start,iturn3_end) iturn3_start=iturn3_start+nnt iphi_start=iturn3_start+2 @@ -739,12 +746,16 @@ c nlen=nres-nnt+1 iaux=iphi1_end-iphi1_start+1 call MPI_Allgather(iaux,1,MPI_INTEGER,iphi1_count(0),1, & MPI_INTEGER,FG_COMM,IERROR) - do i=0,maxprocs-1 + write (iout,*) "ielstart before zeroing out",max_fg_procs + call flush (iout) + do i=0,max_fg_procs-1 do j=1,maxres ielstart_all(j,i)=0 ielend_all(j,i)=0 enddo enddo + write (iout,*) "ielstart zeroed out" + call flush (iout) call MPI_Allgather(iturn3_start,1,MPI_INTEGER, & iturn3_start_all(0),1,MPI_INTEGER,FG_COMM,IERROR) call MPI_Allgather(iturn4_start,1,MPI_INTEGER, @@ -879,6 +890,7 @@ c call flush(iout) c write (iout,*) "Gather itask_cont_to ended" c call flush(iout) if (fg_rank.eq.king) then + if (me.eq.0 .or. .not. out1file) then write (iout,*)"Contact receive task map (proc, #tasks, tasks)" do i=0,nfgtasks-1 write (iout,'(20i4)') i,ntask_cont_from_all(i), @@ -893,6 +905,7 @@ c call flush(iout) enddo write (iout,*) call flush(iout) + endif C Check if every send will have a matching receive ncheck_to=0 ncheck_from=0 @@ -900,7 +913,8 @@ C Check if every send will have a matching receive ncheck_to=ncheck_to+ntask_cont_to_all(i) ncheck_from=ncheck_from+ntask_cont_from_all(i) enddo - write (iout,*) "Control sums",ncheck_from,ncheck_to + if (me.eq.0 .or. .not. out1file) + & write (iout,*) "Control sums",ncheck_from,ncheck_to if (ncheck_from.ne.ncheck_to) then write (iout,*) "Error: #receive differs from #send." write (iout,*) "Terminating program...!" @@ -1164,6 +1178,8 @@ c write (iout,*) "MPI_ROTAT2",MPI_ROTAT2 iphi1_end=nres idihconstr_start=1 idihconstr_end=ndih_constr + isaxs_start=1 + isaxs_end=nsaxs iphid_start=iphi_start iphid_end=iphi_end-1 itau_start=4 @@ -1451,9 +1467,12 @@ c------------------------------------------------------------------------------ include 'COMMON.SBRIDGE' 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) - write (iout,*) 'Processor',fg_rank,' CG group',kolor, + if (.not. out1file) + & write (iout,*) 'Processor',fg_rank,' CG group',kolor, & ' absolute rank',MyRank, & ' nhpb',nhpb,' link_start=',link_start, & ' link_end',link_end @@ -1461,5 +1480,71 @@ c------------------------------------------------------------------------------ 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 +c------------------------------------------------------------------------------ + subroutine NMRpeak_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' +#ifdef MPI + call int_bounds(npeak,link_start_peak,link_end_peak) + write (iout,*) 'Processor',fg_rank,' CG group',kolor, + & ' absolute rank',MyRank, + & ' npeak',npeak,' link_start_peak=',link_start_peak, + & ' link_end_peak',link_end_peak +#else + link_start_peak=1 + link_end_peak=npeak +#endif return end