X-Git-Url: http://mmka.chem.univ.gda.pl/gitweb/?a=blobdiff_plain;f=source%2Funres%2Fsrc_Eshel%2Finitialize_p.F;fp=source%2Funres%2Fsrc_Eshel%2Finitialize_p.F;h=10e2653fd999e09f51c5f2338fbb777c8ed69d0d;hb=d101c97dea752458d76055fdbae49c26fff03c1f;hp=0000000000000000000000000000000000000000;hpb=325eda160c9ad2982501e091ca40606a29043712;p=unres.git diff --git a/source/unres/src_Eshel/initialize_p.F b/source/unres/src_Eshel/initialize_p.F new file mode 100644 index 0000000..10e2653 --- /dev/null +++ b/source/unres/src_Eshel/initialize_p.F @@ -0,0 +1,1390 @@ + block data + implicit real*8 (a-h,o-z) + include 'DIMENSIONS' + include 'COMMON.MCM' + include 'COMMON.MD' + data MovTypID + & /'pool','chain regrow','multi-bond','phi','theta','side chain', + & 'total'/ + end +c-------------------------------------------------------------------------- + subroutine initialize +C +C Define constants and zero out tables. +C + implicit real*8 (a-h,o-z) + include 'DIMENSIONS' +#ifdef MPI + include 'mpif.h' +#endif +#ifndef ISNAN + external proc_proc +#ifdef WINPGI +cMS$ATTRIBUTES C :: proc_proc +#endif +#endif + include 'COMMON.IOUNITS' + include 'COMMON.CHAIN' + include 'COMMON.INTERACT' + include 'COMMON.GEO' + include 'COMMON.LOCAL' + include 'COMMON.TORSION' + include 'COMMON.FFIELD' + include 'COMMON.SBRIDGE' + include 'COMMON.MCM' + include 'COMMON.MINIM' + include 'COMMON.DERIV' + include 'COMMON.SPLITELE' +c Common blocks from the diagonalization routines + COMMON /IOFILE/ IR,IW,IP,IJK,IPK,IDAF,NAV,IODA(400) + COMMON /MACHSW/ KDIAG,ICORFL,IXDR + logical mask_r +c real*8 text1 /'initial_i'/ + + mask_r=.false. +#ifndef ISNAN +c NaNQ initialization + i=-1 + arg=100.0d0 + rr=dacos(arg) +#ifdef WINPGI + idumm=proc_proc(rr,i) +#else + call proc_proc(rr,i) +#endif +#endif + + kdiag=0 + icorfl=0 + iw=2 +C +C The following is just to define auxiliary variables used in angle conversion +C + pi=4.0D0*datan(1.0D0) + dwapi=2.0D0*pi + dwapi3=dwapi/3.0D0 + pipol=0.5D0*pi + deg2rad=pi/180.0D0 + rad2deg=1.0D0/deg2rad + angmin=10.0D0*deg2rad +C +C Define I/O units. +C + inp= 1 + iout= 2 + ipdbin= 3 + ipdb= 7 + icart = 30 + imol2= 4 + igeom= 8 + intin= 9 + ithep= 11 + ithep_pdb=51 + irotam=12 + irotam_pdb=52 + itorp= 13 + itordp= 23 + ielep= 14 + isidep=15 + iscpp=25 + icbase=16 + ifourier=20 + istat= 17 + irest1=55 + irest2=56 + iifrag=57 + ientin=18 + ientout=19 + ibond = 28 + isccor = 29 +crc for write_rmsbank1 + izs1=21 +cdr include secondary structure prediction bias + isecpred=27 +C +C CSA I/O units (separated from others especially for Jooyoung) +C + icsa_rbank=30 + icsa_seed=31 + icsa_history=32 + icsa_bank=33 + icsa_bank1=34 + icsa_alpha=35 + icsa_alpha1=36 + icsa_bankt=37 + icsa_int=39 + icsa_bank_reminimized=38 + icsa_native_int=41 + icsa_in=40 +crc for ifc error 118 + icsa_pdb=42 +C +C Set default weights of the energy terms. +C + wlong=1.0D0 + welec=1.0D0 + wtor =1.0D0 + wang =1.0D0 + wscloc=1.0D0 + wstrain=1.0D0 +C +C Zero out tables. +C + print '(a,$)','Inside initialize' +c call memmon_print_usage() + do i=1,maxres2 + do j=1,3 + c(j,i)=0.0D0 + dc(j,i)=0.0D0 + enddo + enddo + do i=1,maxres + do j=1,3 + xloc(j,i)=0.0D0 + enddo + enddo + do i=1,ntyp + do j=1,ntyp + aa(i,j)=0.0D0 + bb(i,j)=0.0D0 + augm(i,j)=0.0D0 + sigma(i,j)=0.0D0 + r0(i,j)=0.0D0 + chi(i,j)=0.0D0 + enddo + do j=1,2 + bad(i,j)=0.0D0 + enddo + chip(i)=0.0D0 + alp(i)=0.0D0 + sigma0(i)=0.0D0 + sigii(i)=0.0D0 + rr0(i)=0.0D0 + a0thet(i)=0.0D0 + do j=1,2 + athet(j,i)=0.0D0 + bthet(j,i)=0.0D0 + enddo + do j=0,3 + polthet(j,i)=0.0D0 + enddo + do j=1,3 + gthet(j,i)=0.0D0 + enddo + theta0(i)=0.0D0 + sig0(i)=0.0D0 + sigc0(i)=0.0D0 + do j=1,maxlob + bsc(j,i)=0.0D0 + do k=1,3 + censc(k,j,i)=0.0D0 + enddo + do k=1,3 + do l=1,3 + gaussc(l,k,j,i)=0.0D0 + enddo + enddo + nlob(i)=0 + enddo + enddo + nlob(ntyp1)=0 + dsc(ntyp1)=0.0D0 + do i=1,maxtor + itortyp(i)=0 + do j=1,maxtor + do k=1,maxterm + v1(k,j,i)=0.0D0 + v2(k,j,i)=0.0D0 + enddo + enddo + enddo + do i=1,maxres + itype(i)=0 + itel(i)=0 + enddo +C Initialize the bridge arrays + ns=0 + nss=0 + nhpb=0 + do i=1,maxss + iss(i)=0 + enddo + do i=1,maxdim + dhpb(i)=0.0D0 + enddo + do i=1,maxres + ihpb(i)=0 + jhpb(i)=0 + enddo +C +C Initialize timing. +C + call set_timers +C +C Initialize variables used in minimization. +C +c maxfun=5000 +c maxit=2000 + maxfun=500 + maxit=200 + tolf=1.0D-2 + rtolf=5.0D-4 +C +C Initialize the variables responsible for the mode of gradient storage. +C + nfl=0 + icg=1 +C +C Initialize constants used to split the energy into long- and short-range +C components +C + r_cut=2.0d0 + rlamb=0.3d0 +#ifndef SPLITELE + nprint_ene=nprint_ene-1 +#endif + return + end +c------------------------------------------------------------------------- + block data nazwy + implicit real*8 (a-h,o-z) + include 'DIMENSIONS' + include 'COMMON.NAMES' + include 'COMMON.FFIELD' + data restyp / + &'CYS','MET','PHE','ILE','LEU','VAL','TRP','TYR','ALA','GLY','THR', + &'SER','GLN','ASN','GLU','ASP','HIS','ARG','LYS','PRO','D'/ + data onelet / + &'C','M','F','I','L','V','W','Y','A','G','T', + &'S','Q','N','E','D','H','R','K','P','X'/ + data potname /'LJ','LJK','BP','GB','GBV'/ + data ename / + & "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"," "," "/ + 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/ + 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/ + end +c--------------------------------------------------------------------------- + subroutine init_int_table + implicit real*8 (a-h,o-z) + include 'DIMENSIONS' +#ifdef MPI + include 'mpif.h' + integer blocklengths(15),displs(15) +#endif + include 'COMMON.CONTROL' + include 'COMMON.SETUP' + include 'COMMON.CHAIN' + include 'COMMON.INTERACT' + include 'COMMON.LOCAL' + include 'COMMON.SBRIDGE' + include 'COMMON.TORCNSTR' + 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), + & 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), + & itask_cont_to_all(0:max_fg_procs-1,0:max_fg_procs-1) + integer FG_GROUP,CONT_FROM_GROUP,CONT_TO_GROUP + logical scheck,lprint,flag +#ifdef MPI + integer my_sc_int(0:max_fg_Procs-1),my_sc_intt(0:max_fg_Procs), + & my_ele_int(0:max_fg_Procs-1),my_ele_intt(0:max_fg_Procs) +C... Determine the numbers of start and end SC-SC interaction +C... to deal with by current processor. + do i=0,nfgtasks-1 + itask_cont_from(i)=fg_rank + itask_cont_to(i)=fg_rank + enddo + lprint=.false. + if (lprint) + &write (iout,*) 'INIT_INT_TABLE nres=',nres,' nnt=',nnt,' nct=',nct + n_sc_int_tot=(nct-nnt+1)*(nct-nnt)/2-nss + call int_bounds(n_sc_int_tot,my_sc_inds,my_sc_inde) + if (lprint) + & write (iout,*) 'Processor',fg_rank,' CG group',kolor, + & ' absolute rank',MyRank, + & ' n_sc_int_tot',n_sc_int_tot,' my_sc_inds=',my_sc_inds, + & ' my_sc_inde',my_sc_inde + ind_sctint=0 + iatsc_s=0 + iatsc_e=0 +#endif +c lprint=.false. + do i=1,maxres + nint_gr(i)=0 + nscp_gr(i)=0 + do j=1,maxint_gr + istart(i,1)=0 + iend(i,1)=0 + ielstart(i)=0 + ielend(i)=0 + iscpstart(i,1)=0 + iscpend(i,1)=0 + enddo + enddo + ind_scint=0 + ind_scint_old=0 +cd write (iout,*) 'ns=',ns,' nss=',nss,' ihpb,jhpb', +cd & (ihpb(i),jhpb(i),i=1,nss) + do i=nnt,nct-1 + scheck=.false. + do ii=1,nss + if (ihpb(ii).eq.i+nres) then + scheck=.true. + jj=jhpb(ii)-nres + goto 10 + endif + enddo + 10 continue +cd write (iout,*) 'i=',i,' scheck=',scheck,' jj=',jj + if (scheck) then + if (jj.eq.i+1) then +#ifdef MPI +c write (iout,*) 'jj=i+1' + call int_partition(ind_scint,my_sc_inds,my_sc_inde,i, + & iatsc_s,iatsc_e,i+2,nct,nint_gr(i),istart(i,1),iend(i,1),*12) +#else + nint_gr(i)=1 + istart(i,1)=i+2 + iend(i,1)=nct +#endif + else if (jj.eq.nct) then +#ifdef MPI +c write (iout,*) 'jj=nct' + call int_partition(ind_scint,my_sc_inds,my_sc_inde,i, + & iatsc_s,iatsc_e,i+1,nct-1,nint_gr(i),istart(i,1),iend(i,1),*12) +#else + nint_gr(i)=1 + istart(i,1)=i+1 + iend(i,1)=nct-1 +#endif + else +#ifdef MPI + call int_partition(ind_scint,my_sc_inds,my_sc_inde,i, + & iatsc_s,iatsc_e,i+1,jj-1,nint_gr(i),istart(i,1),iend(i,1),*12) + ii=nint_gr(i)+1 + call int_partition(ind_scint,my_sc_inds,my_sc_inde,i, + & iatsc_s,iatsc_e,jj+1,nct,nint_gr(i),istart(i,ii),iend(i,ii),*12) +#else + nint_gr(i)=2 + istart(i,1)=i+1 + iend(i,1)=jj-1 + istart(i,2)=jj+1 + iend(i,2)=nct +#endif + endif + else +#ifdef MPI + call int_partition(ind_scint,my_sc_inds,my_sc_inde,i, + & iatsc_s,iatsc_e,i+1,nct,nint_gr(i),istart(i,1),iend(i,1),*12) +#else + nint_gr(i)=1 + istart(i,1)=i+1 + iend(i,1)=nct + ind_scint=ind_scint+nct-i +#endif + endif +#ifdef MPI + ind_scint_old=ind_scint +#endif + enddo + 12 continue +#ifndef MPI + iatsc_s=nnt + iatsc_e=nct-1 +#endif +#ifdef MPI + if (lprint) write (*,*) 'Processor',fg_rank,' CG Group',kolor, + & ' absolute rank',myrank,' iatsc_s=',iatsc_s,' iatsc_e=',iatsc_e +#endif + if (lprint) then + write (iout,'(a)') 'Interaction array:' + do i=iatsc_s,iatsc_e + write (iout,'(i3,2(2x,2i3))') + & i,(istart(i,iint),iend(i,iint),iint=1,nint_gr(i)) + enddo + endif + ispp=4 +#ifdef MPI +C Now partition the electrostatic-interaction array + npept=nct-nnt + nele_int_tot=(npept-ispp)*(npept-ispp+1)/2 + call int_bounds(nele_int_tot,my_ele_inds,my_ele_inde) + if (lprint) + & write (*,*) 'Processor',fg_rank,' CG group',kolor, + & ' absolute rank',MyRank, + & ' nele_int_tot',nele_int_tot,' my_ele_inds=',my_ele_inds, + & ' my_ele_inde',my_ele_inde + iatel_s=0 + iatel_e=0 + ind_eleint=0 + ind_eleint_old=0 + do i=nnt,nct-3 + ijunk=0 + call int_partition(ind_eleint,my_ele_inds,my_ele_inde,i, + & iatel_s,iatel_e,i+ispp,nct-1,ijunk,ielstart(i),ielend(i),*13) + enddo ! i + 13 continue + if (iatel_s.eq.0) iatel_s=1 + nele_int_tot_vdw=(npept-2)*(npept-2+1)/2 +c write (iout,*) "nele_int_tot_vdw",nele_int_tot_vdw + call int_bounds(nele_int_tot_vdw,my_ele_inds_vdw,my_ele_inde_vdw) +c write (iout,*) "my_ele_inds_vdw",my_ele_inds_vdw, +c & " my_ele_inde_vdw",my_ele_inde_vdw + ind_eleint_vdw=0 + ind_eleint_vdw_old=0 + iatel_s_vdw=0 + iatel_e_vdw=0 + do i=nnt,nct-3 + ijunk=0 + call int_partition(ind_eleint_vdw,my_ele_inds_vdw, + & my_ele_inde_vdw,i, + & iatel_s_vdw,iatel_e_vdw,i+2,nct-1,ijunk,ielstart_vdw(i), + & ielend_vdw(i),*15) +c write (iout,*) i," ielstart_vdw",ielstart_vdw(i), +c & " ielend_vdw",ielend_vdw(i) + enddo ! i + if (iatel_s_vdw.eq.0) iatel_s_vdw=1 + 15 continue +#else + iatel_s=nnt + iatel_e=nct-5 + do i=iatel_s,iatel_e + ielstart(i)=i+4 + ielend(i)=nct-1 + enddo + iatel_s_vdw=nnt + iatel_e_vdw=nct-3 + do i=iatel_s_vdw,iatel_e_vdw + ielstart_vdw(i)=i+2 + ielend_vdw(i)=nct-1 + enddo +#endif + if (lprint) then + write (*,'(a)') 'Processor',fg_rank,' CG group',kolor, + & ' absolute rank',MyRank + write (iout,*) 'Electrostatic interaction array:' + do i=iatel_s,iatel_e + write (iout,'(i3,2(2x,2i3))') i,ielstart(i),ielend(i) + enddo + endif ! lprint +c iscp=3 + iscp=2 +C Partition the SC-p interaction array +#ifdef MPI + nscp_int_tot=(npept-iscp+1)*(npept-iscp+1) + call int_bounds(nscp_int_tot,my_scp_inds,my_scp_inde) + if (lprint) write (iout,*) 'Processor',fg_rank,' CG group',kolor, + & ' absolute rank',myrank, + & ' nscp_int_tot',nscp_int_tot,' my_scp_inds=',my_scp_inds, + & ' my_scp_inde',my_scp_inde + iatscp_s=0 + iatscp_e=0 + ind_scpint=0 + ind_scpint_old=0 + do i=nnt,nct-1 + if (i.lt.nnt+iscp) then +cd write (iout,*) 'i.le.nnt+iscp' + call int_partition(ind_scpint,my_scp_inds,my_scp_inde,i, + & iatscp_s,iatscp_e,i+iscp,nct,nscp_gr(i),iscpstart(i,1), + & iscpend(i,1),*14) + else if (i.gt.nct-iscp) then +cd write (iout,*) 'i.gt.nct-iscp' + call int_partition(ind_scpint,my_scp_inds,my_scp_inde,i, + & iatscp_s,iatscp_e,nnt,i-iscp,nscp_gr(i),iscpstart(i,1), + & iscpend(i,1),*14) + else + call int_partition(ind_scpint,my_scp_inds,my_scp_inde,i, + & iatscp_s,iatscp_e,nnt,i-iscp,nscp_gr(i),iscpstart(i,1), + & iscpend(i,1),*14) + ii=nscp_gr(i)+1 + call int_partition(ind_scpint,my_scp_inds,my_scp_inde,i, + & iatscp_s,iatscp_e,i+iscp,nct,nscp_gr(i),iscpstart(i,ii), + & iscpend(i,ii),*14) + endif + enddo ! i + 14 continue +#else + iatscp_s=nnt + iatscp_e=nct-1 + do i=nnt,nct-1 + if (i.lt.nnt+iscp) then + nscp_gr(i)=1 + iscpstart(i,1)=i+iscp + iscpend(i,1)=nct + elseif (i.gt.nct-iscp) then + nscp_gr(i)=1 + iscpstart(i,1)=nnt + iscpend(i,1)=i-iscp + else + nscp_gr(i)=2 + iscpstart(i,1)=nnt + iscpend(i,1)=i-iscp + iscpstart(i,2)=i+iscp + iscpend(i,2)=nct + endif + enddo ! i +#endif + if (lprint) then + write (iout,'(a)') 'SC-p interaction array:' + do i=iatscp_s,iatscp_e + write (iout,'(i3,2(2x,2i3))') + & i,(iscpstart(i,j),iscpend(i,j),j=1,nscp_gr(i)) + enddo + endif ! lprint +C Partition local interactions +#ifdef MPI + call int_bounds(nres-2,loc_start,loc_end) + loc_start=loc_start+1 + loc_end=loc_end+1 + call int_bounds(nres-2,ithet_start,ithet_end) + ithet_start=ithet_start+2 + ithet_end=ithet_end+2 + call int_bounds(nct-nnt-2,iturn3_start,iturn3_end) + iturn3_start=iturn3_start+nnt + iphi_start=iturn3_start+2 + iturn3_end=iturn3_end+nnt + iphi_end=iturn3_end+2 + iturn3_start=iturn3_start-1 + iturn3_end=iturn3_end-1 + call int_bounds(nres-3,itau_start,itau_end) + itau_start=itau_start+3 + itau_end=itau_end+3 + call int_bounds(nres-3,iphi1_start,iphi1_end) + iphi1_start=iphi1_start+3 + iphi1_end=iphi1_end+3 + call int_bounds(nct-nnt-3,iturn4_start,iturn4_end) + iturn4_start=iturn4_start+nnt + iphid_start=iturn4_start+2 + iturn4_end=iturn4_end+nnt + iphid_end=iturn4_end+2 + iturn4_start=iturn4_start-1 + iturn4_end=iturn4_end-1 + call int_bounds(nres-2,ibond_start,ibond_end) + ibond_start=ibond_start+1 + ibond_end=ibond_end+1 + call int_bounds(nct-nnt,ibondp_start,ibondp_end) + ibondp_start=ibondp_start+nnt + ibondp_end=ibondp_end+nnt + call int_bounds1(nres-1,ivec_start,ivec_end) + print *,"Processor",myrank,fg_rank,fg_rank1, + & " ivec_start",ivec_start," ivec_end",ivec_end + iset_start=loc_start+2 + iset_end=loc_end+2 + if (ndih_constr.eq.0) then + idihconstr_start=1 + idihconstr_end=0 + else + call int_bounds(ndih_constr,idihconstr_start,idihconstr_end) + endif + nsumgrad=(nres-nnt)*(nres-nnt+1)/2 + nlen=nres-nnt+1 + call int_bounds(nsumgrad,ngrad_start,ngrad_end) + igrad_start=((2*nlen+1) + & -sqrt(float((2*nlen-1)**2-8*(ngrad_start-1))))/2 + jgrad_start(igrad_start)= + & ngrad_start-(2*nlen-igrad_start)*(igrad_start-1)/2 + & +igrad_start + jgrad_end(igrad_start)=nres + igrad_end=((2*nlen+1) + & -sqrt(float((2*nlen-1)**2-8*(ngrad_end-1))))/2 + if (igrad_end.gt.igrad_start) jgrad_start(igrad_end)=igrad_end+1 + jgrad_end(igrad_end)=ngrad_end-(2*nlen-igrad_end)*(igrad_end-1)/2 + & +igrad_end + do i=igrad_start+1,igrad_end-1 + jgrad_start(i)=i+1 + jgrad_end(i)=nres + enddo + if (lprint) then + write (*,*) 'Processor:',fg_rank,' CG group',kolor, + & ' absolute rank',myrank, + & ' loc_start',loc_start,' loc_end',loc_end, + & ' ithet_start',ithet_start,' ithet_end',ithet_end, + & ' iphi_start',iphi_start,' iphi_end',iphi_end, + & ' iphid_start',iphid_start,' iphid_end',iphid_end, + & ' ibond_start',ibond_start,' ibond_end',ibond_end, + & ' ibondp_start',ibondp_start,' ibondp_end',ibondp_end, + & ' iturn3_start',iturn3_start,' iturn3_end',iturn3_end, + & ' iturn4_start',iturn4_start,' iturn4_end',iturn4_end, + & ' ivec_start',ivec_start,' ivec_end',ivec_end, + & ' iset_start',iset_start,' iset_end',iset_end, + & ' idihconstr_start',idihconstr_start,' idihconstr_end', + & idihconstr_end + write (*,*) 'Processor:',fg_rank,myrank,' igrad_start', + & igrad_start,' igrad_end',igrad_end,' ngrad_start',ngrad_start, + & ' ngrad_end',ngrad_end + do i=igrad_start,igrad_end + write(*,*) 'Processor:',fg_rank,myrank,i, + & jgrad_start(i),jgrad_end(i) + enddo + endif + if (nfgtasks.gt.1) then + call MPI_Allgather(ivec_start,1,MPI_INTEGER,ivec_displ(0),1, + & MPI_INTEGER,FG_COMM1,IERROR) + iaux=ivec_end-ivec_start+1 + call MPI_Allgather(iaux,1,MPI_INTEGER,ivec_count(0),1, + & MPI_INTEGER,FG_COMM1,IERROR) + call MPI_Allgather(iset_start-2,1,MPI_INTEGER,iset_displ(0),1, + & MPI_INTEGER,FG_COMM,IERROR) + iaux=iset_end-iset_start+1 + call MPI_Allgather(iaux,1,MPI_INTEGER,iset_count(0),1, + & MPI_INTEGER,FG_COMM,IERROR) + call MPI_Allgather(ibond_start,1,MPI_INTEGER,ibond_displ(0),1, + & MPI_INTEGER,FG_COMM,IERROR) + iaux=ibond_end-ibond_start+1 + call MPI_Allgather(iaux,1,MPI_INTEGER,ibond_count(0),1, + & MPI_INTEGER,FG_COMM,IERROR) + call MPI_Allgather(ithet_start,1,MPI_INTEGER,ithet_displ(0),1, + & MPI_INTEGER,FG_COMM,IERROR) + iaux=ithet_end-ithet_start+1 + call MPI_Allgather(iaux,1,MPI_INTEGER,ithet_count(0),1, + & MPI_INTEGER,FG_COMM,IERROR) + call MPI_Allgather(iphi_start,1,MPI_INTEGER,iphi_displ(0),1, + & MPI_INTEGER,FG_COMM,IERROR) + iaux=iphi_end-iphi_start+1 + call MPI_Allgather(iaux,1,MPI_INTEGER,iphi_count(0),1, + & MPI_INTEGER,FG_COMM,IERROR) + call MPI_Allgather(iphi1_start,1,MPI_INTEGER,iphi1_displ(0),1, + & MPI_INTEGER,FG_COMM,IERROR) + 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 + do j=1,maxres + ielstart_all(j,i)=0 + ielend_all(j,i)=0 + enddo + enddo + 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, + & iturn4_start_all(0),1,MPI_INTEGER,FG_COMM,IERROR) + call MPI_Allgather(iturn3_end,1,MPI_INTEGER, + & iturn3_end_all(0),1,MPI_INTEGER,FG_COMM,IERROR) + call MPI_Allgather(iturn4_end,1,MPI_INTEGER, + & iturn4_end_all(0),1,MPI_INTEGER,FG_COMM,IERROR) + call MPI_Allgather(iatel_s,1,MPI_INTEGER, + & iatel_s_all(0),1,MPI_INTEGER,FG_COMM,IERROR) + call MPI_Allgather(iatel_e,1,MPI_INTEGER, + & iatel_e_all(0),1,MPI_INTEGER,FG_COMM,IERROR) + call MPI_Allgather(ielstart(1),maxres,MPI_INTEGER, + & ielstart_all(1,0),maxres,MPI_INTEGER,FG_COMM,IERROR) + call MPI_Allgather(ielend(1),maxres,MPI_INTEGER, + & ielend_all(1,0),maxres,MPI_INTEGER,FG_COMM,IERROR) + if (lprint) then + write (iout,*) "iatel_s_all",(iatel_s_all(i),i=0,nfgtasks) + write (iout,*) "iatel_e_all",(iatel_e_all(i),i=0,nfgtasks) + write (iout,*) "iturn3_start_all", + & (iturn3_start_all(i),i=0,nfgtasks-1) + write (iout,*) "iturn3_end_all", + & (iturn3_end_all(i),i=0,nfgtasks-1) + write (iout,*) "iturn4_start_all", + & (iturn4_start_all(i),i=0,nfgtasks-1) + write (iout,*) "iturn4_end_all", + & (iturn4_end_all(i),i=0,nfgtasks-1) + write (iout,*) "The ielstart_all array" + do i=nnt,nct + write (iout,'(20i4)') i,(ielstart_all(i,j),j=0,nfgtasks-1) + enddo + write (iout,*) "The ielend_all array" + do i=nnt,nct + write (iout,'(20i4)') i,(ielend_all(i,j),j=0,nfgtasks-1) + enddo + call flush(iout) + endif + ntask_cont_from=0 + ntask_cont_to=0 + itask_cont_from(0)=fg_rank + itask_cont_to(0)=fg_rank + flag=.false. + do ii=iturn3_start,iturn3_end + call add_int(ii,ii+2,iturn3_sent(1,ii), + & ntask_cont_to,itask_cont_to,flag) + enddo + do ii=iturn4_start,iturn4_end + call add_int(ii,ii+3,iturn4_sent(1,ii), + & ntask_cont_to,itask_cont_to,flag) + enddo + do ii=iturn3_start,iturn3_end + call add_int_from(ii,ii+2,ntask_cont_from,itask_cont_from) + enddo + do ii=iturn4_start,iturn4_end + call add_int_from(ii,ii+3,ntask_cont_from,itask_cont_from) + enddo + if (lprint) then + write (iout,*) "After turn3 ntask_cont_from",ntask_cont_from, + & " ntask_cont_to",ntask_cont_to + write (iout,*) "itask_cont_from", + & (itask_cont_from(i),i=1,ntask_cont_from) + write (iout,*) "itask_cont_to", + & (itask_cont_to(i),i=1,ntask_cont_to) + call flush(iout) + endif +c write (iout,*) "Loop forward" +c call flush(iout) + do i=iatel_s,iatel_e +c write (iout,*) "from loop i=",i +c call flush(iout) + do j=ielstart(i),ielend(i) + call add_int_from(i,j,ntask_cont_from,itask_cont_from) + enddo + enddo +c write (iout,*) "Loop backward iatel_e-1",iatel_e-1, +c & " iatel_e",iatel_e +c call flush(iout) + nat_sent=0 + do i=iatel_s,iatel_e +c write (iout,*) "i",i," ielstart",ielstart(i), +c & " ielend",ielend(i) +c call flush(iout) + flag=.false. + do j=ielstart(i),ielend(i) + call add_int(i,j,iint_sent(1,j,nat_sent+1),ntask_cont_to, + & itask_cont_to,flag) + enddo + if (flag) then + nat_sent=nat_sent+1 + iat_sent(nat_sent)=i + endif + enddo + if (lprint) then + write (iout,*)"After longrange ntask_cont_from",ntask_cont_from, + & " ntask_cont_to",ntask_cont_to + write (iout,*) "itask_cont_from", + & (itask_cont_from(i),i=1,ntask_cont_from) + write (iout,*) "itask_cont_to", + & (itask_cont_to(i),i=1,ntask_cont_to) + call flush(iout) + write (iout,*) "iint_sent" + do i=1,nat_sent + ii=iat_sent(i) + write (iout,'(20i4)') ii,(j,(iint_sent(k,j,i),k=1,4), + & j=ielstart(ii),ielend(ii)) + enddo + write (iout,*) "iturn3_sent iturn3_start",iturn3_start, + & " iturn3_end",iturn3_end + write (iout,'(20i4)') (i,(iturn3_sent(j,i),j=1,4), + & i=iturn3_start,iturn3_end) + write (iout,*) "iturn4_sent iturn4_start",iturn4_start, + & " iturn4_end",iturn4_end + write (iout,'(20i4)') (i,(iturn4_sent(j,i),j=1,4), + & i=iturn4_start,iturn4_end) + call flush(iout) + endif + call MPI_Gather(ntask_cont_from,1,MPI_INTEGER, + & ntask_cont_from_all,1,MPI_INTEGER,king,FG_COMM,IERR) +c write (iout,*) "Gather ntask_cont_from ended" +c call flush(iout) + call MPI_Gather(itask_cont_from(0),max_fg_procs,MPI_INTEGER, + & itask_cont_from_all(0,0),max_fg_procs,MPI_INTEGER,king, + & FG_COMM,IERR) +c write (iout,*) "Gather itask_cont_from ended" +c call flush(iout) + call MPI_Gather(ntask_cont_to,1,MPI_INTEGER,ntask_cont_to_all, + & 1,MPI_INTEGER,king,FG_COMM,IERR) +c write (iout,*) "Gather ntask_cont_to ended" +c call flush(iout) + call MPI_Gather(itask_cont_to,max_fg_procs,MPI_INTEGER, + & itask_cont_to_all,max_fg_procs,MPI_INTEGER,king,FG_COMM,IERR) +c write (iout,*) "Gather itask_cont_to ended" +c call flush(iout) + if (fg_rank.eq.king) then + write (iout,*)"Contact receive task map (proc, #tasks, tasks)" + do i=0,nfgtasks-1 + write (iout,'(20i4)') i,ntask_cont_from_all(i), + & (itask_cont_from_all(j,i),j=1,ntask_cont_from_all(i)) + enddo + write (iout,*) + call flush(iout) + write (iout,*) "Contact send task map (proc, #tasks, tasks)" + do i=0,nfgtasks-1 + write (iout,'(20i4)') i,ntask_cont_to_all(i), + & (itask_cont_to_all(j,i),j=1,ntask_cont_to_all(i)) + enddo + write (iout,*) + call flush(iout) +C Check if every send will have a matching receive + ncheck_to=0 + ncheck_from=0 + do i=0,nfgtasks-1 + 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 (ncheck_from.ne.ncheck_to) then + write (iout,*) "Error: #receive differs from #send." + write (iout,*) "Terminating program...!" + call flush(iout) + flag=.false. + else + flag=.true. + do i=0,nfgtasks-1 + do j=1,ntask_cont_to_all(i) + ii=itask_cont_to_all(j,i) + do k=1,ntask_cont_from_all(ii) + if (itask_cont_from_all(k,ii).eq.i) then + if(lprint)write(iout,*)"Matching send/receive",i,ii + exit + endif + enddo + if (k.eq.ntask_cont_from_all(ii)+1) then + flag=.false. + write (iout,*) "Error: send by",j," to",ii, + & " would have no matching receive" + endif + enddo + enddo + endif + if (.not.flag) then + write (iout,*) "Unmatched sends; terminating program" + call flush(iout) + endif + endif + call MPI_Bcast(flag,1,MPI_LOGICAL,king,FG_COMM,IERROR) +c write (iout,*) "flag broadcast ended flag=",flag +c call flush(iout) + if (.not.flag) then + call MPI_Finalize(IERROR) + stop "Error in INIT_INT_TABLE: unmatched send/receive." + endif + call MPI_Comm_group(FG_COMM,fg_group,IERR) +c write (iout,*) "MPI_Comm_group ended" +c call flush(iout) + call MPI_Group_incl(fg_group,ntask_cont_from+1, + & itask_cont_from(0),CONT_FROM_GROUP,IERR) + call MPI_Group_incl(fg_group,ntask_cont_to+1,itask_cont_to(0), + & CONT_TO_GROUP,IERR) + do i=1,nat_sent + ii=iat_sent(i) + iaux=4*(ielend(ii)-ielstart(ii)+1) + call MPI_Group_translate_ranks(fg_group,iaux, + & iint_sent(1,ielstart(ii),i),CONT_TO_GROUP, + & iint_sent_local(1,ielstart(ii),i),IERR ) +c write (iout,*) "Ranks translated i=",i +c call flush(iout) + enddo + iaux=4*(iturn3_end-iturn3_start+1) + call MPI_Group_translate_ranks(fg_group,iaux, + & iturn3_sent(1,iturn3_start),CONT_TO_GROUP, + & iturn3_sent_local(1,iturn3_start),IERR) + iaux=4*(iturn4_end-iturn4_start+1) + call MPI_Group_translate_ranks(fg_group,iaux, + & iturn4_sent(1,iturn4_start),CONT_TO_GROUP, + & iturn4_sent_local(1,iturn4_start),IERR) + if (lprint) then + write (iout,*) "iint_sent_local" + do i=1,nat_sent + ii=iat_sent(i) + write (iout,'(20i4)') ii,(j,(iint_sent_local(k,j,i),k=1,4), + & j=ielstart(ii),ielend(ii)) + call flush(iout) + enddo + write (iout,*) "iturn3_sent_local iturn3_start",iturn3_start, + & " iturn3_end",iturn3_end + write (iout,'(20i4)') (i,(iturn3_sent_local(j,i),j=1,4), + & i=iturn3_start,iturn3_end) + write (iout,*) "iturn4_sent_local iturn4_start",iturn4_start, + & " iturn4_end",iturn4_end + write (iout,'(20i4)') (i,(iturn4_sent_local(j,i),j=1,4), + & i=iturn4_start,iturn4_end) + call flush(iout) + endif + call MPI_Group_free(fg_group,ierr) + call MPI_Group_free(cont_from_group,ierr) + call MPI_Group_free(cont_to_group,ierr) + call MPI_Type_contiguous(3,MPI_DOUBLE_PRECISION,MPI_UYZ,IERROR) + call MPI_Type_commit(MPI_UYZ,IERROR) + call MPI_Type_contiguous(18,MPI_DOUBLE_PRECISION,MPI_UYZGRAD, + & IERROR) + call MPI_Type_commit(MPI_UYZGRAD,IERROR) + call MPI_Type_contiguous(2,MPI_DOUBLE_PRECISION,MPI_MU,IERROR) + call MPI_Type_commit(MPI_MU,IERROR) + call MPI_Type_contiguous(4,MPI_DOUBLE_PRECISION,MPI_MAT1,IERROR) + call MPI_Type_commit(MPI_MAT1,IERROR) + call MPI_Type_contiguous(8,MPI_DOUBLE_PRECISION,MPI_MAT2,IERROR) + call MPI_Type_commit(MPI_MAT2,IERROR) + call MPI_Type_contiguous(6,MPI_DOUBLE_PRECISION,MPI_THET,IERROR) + call MPI_Type_commit(MPI_THET,IERROR) + call MPI_Type_contiguous(9,MPI_DOUBLE_PRECISION,MPI_GAM,IERROR) + call MPI_Type_commit(MPI_GAM,IERROR) +#ifndef MATGATHER +c 9/22/08 Derived types to send matrices which appear in correlation terms + do i=0,nfgtasks-1 + if (ivec_count(i).eq.ivec_count(0)) then + lentyp(i)=0 + else + lentyp(i)=1 + endif + enddo + do ind_typ=lentyp(0),lentyp(nfgtasks-1) + if (ind_typ.eq.0) then + ichunk=ivec_count(0) + else + ichunk=ivec_count(1) + endif +c do i=1,4 +c blocklengths(i)=4 +c enddo +c displs(1)=0 +c do i=2,4 +c displs(i)=displs(i-1)+blocklengths(i-1)*maxres +c enddo +c do i=1,4 +c blocklengths(i)=blocklengths(i)*ichunk +c enddo +c write (iout,*) "blocklengths and displs" +c do i=1,4 +c write (iout,*) i,blocklengths(i),displs(i) +c enddo +c call flush(iout) +c call MPI_Type_indexed(4,blocklengths(1),displs(1), +c & MPI_DOUBLE_PRECISION,MPI_ROTAT1(ind_typ),IERROR) +c call MPI_Type_commit(MPI_ROTAT1(ind_typ),IERROR) +c write (iout,*) "MPI_ROTAT1",MPI_ROTAT1 +c do i=1,4 +c blocklengths(i)=2 +c enddo +c displs(1)=0 +c do i=2,4 +c displs(i)=displs(i-1)+blocklengths(i-1)*maxres +c enddo +c do i=1,4 +c blocklengths(i)=blocklengths(i)*ichunk +c enddo +c write (iout,*) "blocklengths and displs" +c do i=1,4 +c write (iout,*) i,blocklengths(i),displs(i) +c enddo +c call flush(iout) +c call MPI_Type_indexed(4,blocklengths(1),displs(1), +c & MPI_DOUBLE_PRECISION,MPI_ROTAT2(ind_typ),IERROR) +c call MPI_Type_commit(MPI_ROTAT2(ind_typ),IERROR) +c write (iout,*) "MPI_ROTAT2",MPI_ROTAT2 + do i=1,8 + blocklengths(i)=2 + enddo + displs(1)=0 + do i=2,8 + displs(i)=displs(i-1)+blocklengths(i-1)*maxres + enddo + do i=1,15 + blocklengths(i)=blocklengths(i)*ichunk + enddo + call MPI_Type_indexed(8,blocklengths,displs, + & MPI_DOUBLE_PRECISION,MPI_PRECOMP11(ind_typ),IERROR) + call MPI_Type_commit(MPI_PRECOMP11(ind_typ),IERROR) + do i=1,8 + blocklengths(i)=4 + enddo + displs(1)=0 + do i=2,8 + displs(i)=displs(i-1)+blocklengths(i-1)*maxres + enddo + do i=1,15 + blocklengths(i)=blocklengths(i)*ichunk + enddo + call MPI_Type_indexed(8,blocklengths,displs, + & MPI_DOUBLE_PRECISION,MPI_PRECOMP12(ind_typ),IERROR) + call MPI_Type_commit(MPI_PRECOMP12(ind_typ),IERROR) + do i=1,6 + blocklengths(i)=4 + enddo + displs(1)=0 + do i=2,6 + displs(i)=displs(i-1)+blocklengths(i-1)*maxres + enddo + do i=1,6 + blocklengths(i)=blocklengths(i)*ichunk + enddo + call MPI_Type_indexed(6,blocklengths,displs, + & MPI_DOUBLE_PRECISION,MPI_PRECOMP22(ind_typ),IERROR) + call MPI_Type_commit(MPI_PRECOMP22(ind_typ),IERROR) + do i=1,2 + blocklengths(i)=8 + enddo + displs(1)=0 + do i=2,2 + displs(i)=displs(i-1)+blocklengths(i-1)*maxres + enddo + do i=1,2 + blocklengths(i)=blocklengths(i)*ichunk + enddo + call MPI_Type_indexed(2,blocklengths,displs, + & MPI_DOUBLE_PRECISION,MPI_PRECOMP23(ind_typ),IERROR) + call MPI_Type_commit(MPI_PRECOMP23(ind_typ),IERROR) + do i=1,4 + blocklengths(i)=1 + enddo + displs(1)=0 + do i=2,4 + displs(i)=displs(i-1)+blocklengths(i-1)*maxres + enddo + do i=1,4 + blocklengths(i)=blocklengths(i)*ichunk + enddo + call MPI_Type_indexed(4,blocklengths,displs, + & MPI_DOUBLE_PRECISION,MPI_ROTAT_OLD(ind_typ),IERROR) + call MPI_Type_commit(MPI_ROTAT_OLD(ind_typ),IERROR) + enddo +#endif + endif + iint_start=ivec_start+1 + iint_end=ivec_end+1 + do i=0,nfgtasks-1 + iint_count(i)=ivec_count(i) + iint_displ(i)=ivec_displ(i) + ivec_displ(i)=ivec_displ(i)-1 + iset_displ(i)=iset_displ(i)-1 + ithet_displ(i)=ithet_displ(i)-1 + iphi_displ(i)=iphi_displ(i)-1 + iphi1_displ(i)=iphi1_displ(i)-1 + ibond_displ(i)=ibond_displ(i)-1 + enddo + if (nfgtasks.gt.1 .and. fg_rank.eq.king + & .and. (me.eq.0 .or. out1file)) then + write (iout,*) "IVEC_DISPL, IVEC_COUNT, ISET_START, ISET_COUNT" + do i=0,nfgtasks-1 + write (iout,*) i,ivec_displ(i),ivec_count(i),iset_displ(i), + & iset_count(i) + enddo + write (iout,*) "iphi_start",iphi_start," iphi_end",iphi_end, + & " iphi1_start",iphi1_start," iphi1_end",iphi1_end + write (iout,*)"IPHI_COUNT, IPHI_DISPL, IPHI1_COUNT, IPHI1_DISPL" + do i=0,nfgtasks-1 + write (iout,*) i,iphi_count(i),iphi_displ(i),iphi1_count(i), + & iphi1_displ(i) + enddo + write(iout,'(i10,a,i10,a,i10,a/a,i3,a)') n_sc_int_tot,' SC-SC ', + & nele_int_tot,' electrostatic and ',nscp_int_tot, + & ' SC-p interactions','were distributed among',nfgtasks, + & ' fine-grain processors.' + endif +#else + loc_start=2 + loc_end=nres-1 + ithet_start=3 + ithet_end=nres + iturn3_start=nnt + iturn3_end=nct-3 + iturn4_start=nnt + iturn4_end=nct-4 + iphi_start=nnt+3 + iphi_end=nct + iphi1_start=4 + iphi1_end=nres + idihconstr_start=1 + idihconstr_end=ndih_constr + iphid_start=iphi_start + iphid_end=iphi_end-1 + itau_start=4 + itau_end=nres + ibond_start=2 + ibond_end=nres-1 + ibondp_start=nnt+1 + ibondp_end=nct + ivec_start=1 + ivec_end=nres-1 + iset_start=3 + iset_end=nres+1 + iint_start=2 + iint_end=nres-1 +#endif + return + end +#ifdef MPI +c--------------------------------------------------------------------------- + subroutine add_int(ii,jj,itask,ntask_cont_to,itask_cont_to,flag) + implicit none + include "DIMENSIONS" + include "COMMON.INTERACT" + include "COMMON.SETUP" + include "COMMON.IOUNITS" + integer ii,jj,itask(4),ntask_cont_to,itask_cont_to(0:MaxProcs-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) + 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. +c Sets flag=.true. if interaction ii,jj needs to be sent to at least +c one processor, otherwise flag is unchanged from the input value. + isent=0 + itask(1)=fg_rank + itask(2)=fg_rank + itask(3)=fg_rank + itask(4)=fg_rank +c write (iout,*) "ii",ii," jj",jj +c Loop over processors to check if anybody could need interaction ii,jj + do iproc=0,fg_rank-1 +c Check if the interaction matches any turn3 at iproc + do k=iturn3_start_all(iproc),iturn3_end_all(iproc) + l=k+2 + if (k.eq.ii-1 .and. l.eq.jj-1 .or. k.eq.ii-1 .and. l.eq.jj+1 + & .or. k.eq.ii+1 .and. l.eq.jj+1 .or. k.eq.ii+1 .and. l.eq.jj-1) + & then +c write (iout,*) "turn3 to iproc",iproc," ij",ii,jj,"kl",k,l +c call flush(iout) + flag=.true. + if (iproc.ne.itask(1).and.iproc.ne.itask(2) + & .and.iproc.ne.itask(3).and.iproc.ne.itask(4)) then + isent=isent+1 + itask(isent)=iproc + call add_task(iproc,ntask_cont_to,itask_cont_to) + endif + endif + enddo +C Check if the interaction matches any turn4 at iproc + do k=iturn4_start_all(iproc),iturn4_end_all(iproc) + l=k+3 + if (k.eq.ii-1 .and. l.eq.jj-1 .or. k.eq.ii-1 .and. l.eq.jj+1 + & .or. k.eq.ii+1 .and. l.eq.jj+1 .or. k.eq.ii+1 .and. l.eq.jj-1) + & then +c write (iout,*) "turn3 to iproc",iproc," ij",ii,jj," kl",k,l +c call flush(iout) + flag=.true. + if (iproc.ne.itask(1).and.iproc.ne.itask(2) + & .and.iproc.ne.itask(3).and.iproc.ne.itask(4)) then + isent=isent+1 + itask(isent)=iproc + call add_task(iproc,ntask_cont_to,itask_cont_to) + endif + endif + enddo + if (iatel_s_all(iproc).gt.0 .and. iatel_e_all(iproc).gt.0 .and. + & iatel_s_all(iproc).le.ii-1 .and. iatel_e_all(iproc).ge.ii-1)then + if (ielstart_all(ii-1,iproc).le.jj-1.and. + & ielend_all(ii-1,iproc).ge.jj-1) then + flag=.true. + if (iproc.ne.itask(1).and.iproc.ne.itask(2) + & .and.iproc.ne.itask(3).and.iproc.ne.itask(4)) then + isent=isent+1 + itask(isent)=iproc + call add_task(iproc,ntask_cont_to,itask_cont_to) + endif + endif + if (ielstart_all(ii-1,iproc).le.jj+1.and. + & ielend_all(ii-1,iproc).ge.jj+1) then + flag=.true. + if (iproc.ne.itask(1).and.iproc.ne.itask(2) + & .and.iproc.ne.itask(3).and.iproc.ne.itask(4)) then + isent=isent+1 + itask(isent)=iproc + call add_task(iproc,ntask_cont_to,itask_cont_to) + endif + endif + endif + enddo + return + end +c--------------------------------------------------------------------------- + subroutine add_int_from(ii,jj,ntask_cont_from,itask_cont_from) + implicit none + include "DIMENSIONS" + include "COMMON.INTERACT" + include "COMMON.SETUP" + include "COMMON.IOUNITS" + integer ii,jj,itask(2),ntask_cont_from, + & itask_cont_from(0:MaxProcs-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) + integer iproc,k,l + do iproc=fg_rank+1,nfgtasks-1 + do k=iturn3_start_all(iproc),iturn3_end_all(iproc) + l=k+2 + if (k.eq.ii+1 .and. l.eq.jj+1 .or. k.eq.ii+1.and.l.eq.jj-1 + & .or. k.eq.ii-1 .and. l.eq.jj-1 .or. k.eq.ii-1 .and. l.eq.jj+1) + & then +c write (iout,*)"turn3 from iproc",iproc," ij",ii,jj," kl",k,l + call add_task(iproc,ntask_cont_from,itask_cont_from) + endif + enddo + do k=iturn4_start_all(iproc),iturn4_end_all(iproc) + l=k+3 + if (k.eq.ii+1 .and. l.eq.jj+1 .or. k.eq.ii+1.and.l.eq.jj-1 + & .or. k.eq.ii-1 .and. l.eq.jj-1 .or. k.eq.ii-1 .and. l.eq.jj+1) + & then +c write (iout,*)"turn4 from iproc",iproc," ij",ii,jj," kl",k,l + call add_task(iproc,ntask_cont_from,itask_cont_from) + endif + enddo + if (iatel_s_all(iproc).gt.0 .and. iatel_e_all(iproc).gt.0) then + if (ii+1.ge.iatel_s_all(iproc).and.ii+1.le.iatel_e_all(iproc)) + & then + if (jj+1.ge.ielstart_all(ii+1,iproc).and. + & jj+1.le.ielend_all(ii+1,iproc)) then + call add_task(iproc,ntask_cont_from,itask_cont_from) + endif + if (jj-1.ge.ielstart_all(ii+1,iproc).and. + & jj-1.le.ielend_all(ii+1,iproc)) then + call add_task(iproc,ntask_cont_from,itask_cont_from) + endif + endif + if (ii-1.ge.iatel_s_all(iproc).and.ii-1.le.iatel_e_all(iproc)) + & then + if (jj-1.ge.ielstart_all(ii-1,iproc).and. + & jj-1.le.ielend_all(ii-1,iproc)) then + call add_task(iproc,ntask_cont_from,itask_cont_from) + endif + if (jj+1.ge.ielstart_all(ii-1,iproc).and. + & jj+1.le.ielend_all(ii-1,iproc)) then + call add_task(iproc,ntask_cont_from,itask_cont_from) + endif + endif + endif + enddo + return + end +c--------------------------------------------------------------------------- + subroutine add_task(iproc,ntask_cont,itask_cont) + implicit none + include "DIMENSIONS" + integer iproc,ntask_cont,itask_cont(0:MaxProcs-1) + integer ii + do ii=1,ntask_cont + if (itask_cont(ii).eq.iproc) return + enddo + ntask_cont=ntask_cont+1 + itask_cont(ntask_cont)=iproc + return + end +c--------------------------------------------------------------------------- + subroutine int_bounds(total_ints,lower_bound,upper_bound) + implicit real*8 (a-h,o-z) + include 'DIMENSIONS' + include 'mpif.h' + include 'COMMON.SETUP' + integer total_ints,lower_bound,upper_bound + integer int4proc(0:max_fg_procs),sint4proc(0:max_fg_procs) + nint=total_ints/nfgtasks + do i=1,nfgtasks + int4proc(i-1)=nint + enddo + nexcess=total_ints-nint*nfgtasks + do i=1,nexcess + int4proc(nfgtasks-i)=int4proc(nfgtasks-i)+1 + enddo + lower_bound=0 + do i=0,fg_rank-1 + lower_bound=lower_bound+int4proc(i) + enddo + upper_bound=lower_bound+int4proc(fg_rank) + lower_bound=lower_bound+1 + return + end +c--------------------------------------------------------------------------- + subroutine int_bounds1(total_ints,lower_bound,upper_bound) + implicit real*8 (a-h,o-z) + include 'DIMENSIONS' + include 'mpif.h' + include 'COMMON.SETUP' + integer total_ints,lower_bound,upper_bound + integer int4proc(0:max_fg_procs),sint4proc(0:max_fg_procs) + nint=total_ints/nfgtasks1 + do i=1,nfgtasks1 + int4proc(i-1)=nint + enddo + nexcess=total_ints-nint*nfgtasks1 + do i=1,nexcess + int4proc(nfgtasks1-i)=int4proc(nfgtasks1-i)+1 + enddo + lower_bound=0 + do i=0,fg_rank1-1 + lower_bound=lower_bound+int4proc(i) + enddo + upper_bound=lower_bound+int4proc(fg_rank1) + lower_bound=lower_bound+1 + return + end +c--------------------------------------------------------------------------- + subroutine int_partition(int_index,lower_index,upper_index,atom, + & at_start,at_end,first_atom,last_atom,int_gr,jat_start,jat_end,*) + implicit real*8 (a-h,o-z) + include 'DIMENSIONS' + include 'COMMON.IOUNITS' + integer int_index,lower_index,upper_index,atom,at_start,at_end, + & first_atom,last_atom,int_gr,jat_start,jat_end + logical lprn + lprn=.false. + if (lprn) write (iout,*) 'int_index=',int_index + int_index_old=int_index + int_index=int_index+last_atom-first_atom+1 + if (lprn) + & write (iout,*) 'int_index=',int_index, + & ' int_index_old',int_index_old, + & ' lower_index=',lower_index, + & ' upper_index=',upper_index, + & ' atom=',atom,' first_atom=',first_atom, + & ' last_atom=',last_atom + if (int_index.ge.lower_index) then + int_gr=int_gr+1 + if (at_start.eq.0) then + at_start=atom + jat_start=first_atom-1+lower_index-int_index_old + else + jat_start=first_atom + endif + if (lprn) write (iout,*) 'jat_start',jat_start + if (int_index.ge.upper_index) then + at_end=atom + jat_end=first_atom-1+upper_index-int_index_old + return1 + else + jat_end=last_atom + endif + if (lprn) write (iout,*) 'jat_end',jat_end + endif + return + end +#endif +c------------------------------------------------------------------------------ + subroutine hpb_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' +c write(2,*)"hpb_partition: nhpb=",nhpb +#ifdef MPI + call int_bounds(nhpb,link_start,link_end) + if (.not. out1file) + & write (iout,*) 'Processor',fg_rank,' CG group',kolor, + & ' absolute rank',MyRank, + & ' nhpb',nhpb,' link_start=',link_start, + & ' link_end',link_end +#else + link_start=1 + link_end=nhpb +#endif +c write(2,*)"hpb_partition: link_start=",nhpb," link_end=",link_end + return + end