2 implicit real*8 (a-h,o-z)
7 & /'pool','chain regrow','multi-bond','phi','theta','side chain',
9 c Conversion from poises to molecular unit and the gas constant
10 data cPoise /2.9361d0/, Rb /0.001986d0/
12 c--------------------------------------------------------------------------
15 C Define constants and zero out tables.
17 implicit real*8 (a-h,o-z)
25 cMS$ATTRIBUTES C :: proc_proc
28 include 'COMMON.IOUNITS'
29 include 'COMMON.CHAIN'
30 include 'COMMON.INTERACT'
32 include 'COMMON.LOCAL'
33 include 'COMMON.TORSION'
34 include 'COMMON.FFIELD'
35 include 'COMMON.SBRIDGE'
37 include 'COMMON.MINIM'
38 include 'COMMON.DERIV'
39 include 'COMMON.SPLITELE'
40 c Common blocks from the diagonalization routines
41 COMMON /IOFILE/ IR,IW,IP,IJK,IPK,IDAF,NAV,IODA(400)
42 COMMON /MACHSW/ KDIAG,ICORFL,IXDR
44 c real*8 text1 /'initial_i'/
63 C The following is just to define auxiliary variables used in angle conversion
102 crc for write_rmsbank1
104 cdr include secondary structure prediction bias
107 C CSA I/O units (separated from others especially for Jooyoung)
118 icsa_bank_reminimized=38
121 crc for ifc error 118
124 C Set default weights of the energy terms.
135 print '(a,$)','Inside initialize'
136 c call memmon_print_usage()
169 athet(j,i,ichir1,ichir2)=0.0D0
170 bthet(j,i,ichir1,ichir2)=0.0D0
190 gaussc(l,k,j,i)=0.0D0
203 v1(k,j,i,iblock)=0.0D0
204 v2(k,j,i,iblock)=0.0D0
214 v1c(1,l,i,j,k,iblock)=0.0D0
215 v1s(1,l,i,j,k,iblock)=0.0D0
216 v1c(2,l,i,j,k,iblock)=0.0D0
217 v1s(2,l,i,j,k,iblock)=0.0D0
221 v2c(m,l,i,j,k,iblock)=0.0D0
222 v2s(m,l,i,j,k,iblock)=0.0D0
233 C Initialize the bridge arrays
252 C Initialize variables used in minimization.
261 C Initialize the variables responsible for the mode of gradient storage.
266 C Initialize constants used to split the energy into long- and short-range
272 nprint_ene=nprint_ene-1
276 c-------------------------------------------------------------------------
278 implicit real*8 (a-h,o-z)
280 include 'COMMON.NAMES'
281 include 'COMMON.FFIELD'
283 &'DD' ,'DPR','DLY','DAR','DHI','DAS','DGL','DSG','DGN','DSN','DTH',
284 &'DYY','DAL','DTY','DTR','DVA','DLE','DIL','DPN','MED','DCY','ZER',
285 &'CYS','MET','PHE','ILE','LEU','VAL','TRP','TYR','ALA','GLY','THR',
286 &'SER','GLN','ASN','GLU','ASP','HIS','ARG','LYS','PRO','D'/
288 &'z','p','k','r','h','d','e','n','q','s','t','g',
289 &'a','y','w','v','l','i','f','m','c','x',
290 &'C','M','F','I','L','V','W','Y','A','G','T',
291 &'S','Q','N','E','D','H','R','K','P','X'/
292 data potname /'LJ','LJK','BP','GB','GBV'/
294 & "EVDW SC-SC","EVDW2 SC-p","EES p-p","ECORR4 ","ECORR5 ",
295 & "ECORR6 ","EELLO ","ETURN3 ","ETURN4 ","ETURN6 ",
296 & "EBE bend","ESC SCloc","ETORS ","ETORSD ","EHPB ","EVDWPP ",
297 & "ESTR ","EVDW2_14 ","UCONST ", " ","ESCCOR"," "," "/
299 & "WSC","WSCP","WELEC","WCORR","WCORR5","WCORR6","WEL_LOC",
300 & "WTURN3","WTURN4","WTURN6","WANG","WSCLOC","WTOR","WTORD",
301 & "WSTRAIN","WVDWPP","WBOND","SCAL14"," "," ","WSCCOR",
304 data print_order/1,2,3,11,12,13,14,4,5,6,7,8,9,10,19,18,15,17,16,
307 c---------------------------------------------------------------------------
308 subroutine init_int_table
309 implicit real*8 (a-h,o-z)
313 integer blocklengths(15),displs(15)
315 include 'COMMON.CONTROL'
316 include 'COMMON.SETUP'
317 include 'COMMON.CHAIN'
318 include 'COMMON.INTERACT'
319 include 'COMMON.LOCAL'
320 include 'COMMON.SBRIDGE'
321 include 'COMMON.TORCNSTR'
322 include 'COMMON.IOUNITS'
323 include 'COMMON.DERIV'
324 include 'COMMON.CONTACTS'
325 common /przechowalnia/ iturn3_start_all(0:MaxProcs),
326 & iturn3_end_all(0:MaxProcs),iturn4_start_all(0:MaxProcs),
327 & iturn4_end_all(0:MaxProcs),iatel_s_all(0:MaxProcs),
328 & iatel_e_all(0:MaxProcs),ielstart_all(maxres,0:MaxProcs-1),
329 & ielend_all(maxres,0:MaxProcs-1),
330 & ntask_cont_from_all(0:max_fg_procs-1),
331 & itask_cont_from_all(0:max_fg_procs-1,0:max_fg_procs-1),
332 & ntask_cont_to_all(0:max_fg_procs-1),
333 & itask_cont_to_all(0:max_fg_procs-1,0:max_fg_procs-1)
334 integer FG_GROUP,CONT_FROM_GROUP,CONT_TO_GROUP
335 logical scheck,lprint,flag
337 integer my_sc_int(0:max_fg_Procs-1),my_sc_intt(0:max_fg_Procs),
338 & my_ele_int(0:max_fg_Procs-1),my_ele_intt(0:max_fg_Procs)
339 C... Determine the numbers of start and end SC-SC interaction
340 C... to deal with by current processor.
342 itask_cont_from(i)=fg_rank
343 itask_cont_to(i)=fg_rank
347 &write (iout,*) 'INIT_INT_TABLE nres=',nres,' nnt=',nnt,' nct=',nct
348 n_sc_int_tot=(nct-nnt+1)*(nct-nnt)/2-nss
349 call int_bounds(n_sc_int_tot,my_sc_inds,my_sc_inde)
351 & write (iout,*) 'Processor',fg_rank,' CG group',kolor,
352 & ' absolute rank',MyRank,
353 & ' n_sc_int_tot',n_sc_int_tot,' my_sc_inds=',my_sc_inds,
354 & ' my_sc_inde',my_sc_inde
374 cd write (iout,*) 'ns=',ns,' nss=',nss,' ihpb,jhpb',
375 cd & (ihpb(i),jhpb(i),i=1,nss)
379 if (ihpb(ii).eq.i+nres) then
386 cd write (iout,*) 'i=',i,' scheck=',scheck,' jj=',jj
390 c write (iout,*) 'jj=i+1'
391 call int_partition(ind_scint,my_sc_inds,my_sc_inde,i,
392 & iatsc_s,iatsc_e,i+2,nct,nint_gr(i),istart(i,1),iend(i,1),*12)
398 else if (jj.eq.nct) then
400 c write (iout,*) 'jj=nct'
401 call int_partition(ind_scint,my_sc_inds,my_sc_inde,i,
402 & iatsc_s,iatsc_e,i+1,nct-1,nint_gr(i),istart(i,1),iend(i,1),*12)
410 call int_partition(ind_scint,my_sc_inds,my_sc_inde,i,
411 & iatsc_s,iatsc_e,i+1,jj-1,nint_gr(i),istart(i,1),iend(i,1),*12)
413 call int_partition(ind_scint,my_sc_inds,my_sc_inde,i,
414 & iatsc_s,iatsc_e,jj+1,nct,nint_gr(i),istart(i,ii),iend(i,ii),*12)
425 call int_partition(ind_scint,my_sc_inds,my_sc_inde,i,
426 & iatsc_s,iatsc_e,i+1,nct,nint_gr(i),istart(i,1),iend(i,1),*12)
431 ind_scint=ind_scint+nct-i
435 ind_scint_old=ind_scint
444 if (lprint) write (*,*) 'Processor',fg_rank,' CG Group',kolor,
445 & ' absolute rank',myrank,' iatsc_s=',iatsc_s,' iatsc_e=',iatsc_e
448 write (iout,'(a)') 'Interaction array:'
450 write (iout,'(i3,2(2x,2i3))')
451 & i,(istart(i,iint),iend(i,iint),iint=1,nint_gr(i))
456 C Now partition the electrostatic-interaction array
458 nele_int_tot=(npept-ispp)*(npept-ispp+1)/2
459 call int_bounds(nele_int_tot,my_ele_inds,my_ele_inde)
461 & write (*,*) 'Processor',fg_rank,' CG group',kolor,
462 & ' absolute rank',MyRank,
463 & ' nele_int_tot',nele_int_tot,' my_ele_inds=',my_ele_inds,
464 & ' my_ele_inde',my_ele_inde
471 call int_partition(ind_eleint,my_ele_inds,my_ele_inde,i,
472 & iatel_s,iatel_e,i+ispp,nct-1,ijunk,ielstart(i),ielend(i),*13)
475 if (iatel_s.eq.0) iatel_s=1
476 nele_int_tot_vdw=(npept-2)*(npept-2+1)/2
477 c write (iout,*) "nele_int_tot_vdw",nele_int_tot_vdw
478 call int_bounds(nele_int_tot_vdw,my_ele_inds_vdw,my_ele_inde_vdw)
479 c write (iout,*) "my_ele_inds_vdw",my_ele_inds_vdw,
480 c & " my_ele_inde_vdw",my_ele_inde_vdw
487 call int_partition(ind_eleint_vdw,my_ele_inds_vdw,
489 & iatel_s_vdw,iatel_e_vdw,i+2,nct-1,ijunk,ielstart_vdw(i),
491 c write (iout,*) i," ielstart_vdw",ielstart_vdw(i),
492 c & " ielend_vdw",ielend_vdw(i)
494 if (iatel_s_vdw.eq.0) iatel_s_vdw=1
505 do i=iatel_s_vdw,iatel_e_vdw
511 write (*,'(a)') 'Processor',fg_rank,' CG group',kolor,
512 & ' absolute rank',MyRank
513 write (iout,*) 'Electrostatic interaction array:'
515 write (iout,'(i3,2(2x,2i3))') i,ielstart(i),ielend(i)
520 C Partition the SC-p interaction array
522 nscp_int_tot=(npept-iscp+1)*(npept-iscp+1)
523 call int_bounds(nscp_int_tot,my_scp_inds,my_scp_inde)
524 if (lprint) write (iout,*) 'Processor',fg_rank,' CG group',kolor,
525 & ' absolute rank',myrank,
526 & ' nscp_int_tot',nscp_int_tot,' my_scp_inds=',my_scp_inds,
527 & ' my_scp_inde',my_scp_inde
533 if (i.lt.nnt+iscp) then
534 cd write (iout,*) 'i.le.nnt+iscp'
535 call int_partition(ind_scpint,my_scp_inds,my_scp_inde,i,
536 & iatscp_s,iatscp_e,i+iscp,nct,nscp_gr(i),iscpstart(i,1),
538 else if (i.gt.nct-iscp) then
539 cd write (iout,*) 'i.gt.nct-iscp'
540 call int_partition(ind_scpint,my_scp_inds,my_scp_inde,i,
541 & iatscp_s,iatscp_e,nnt,i-iscp,nscp_gr(i),iscpstart(i,1),
544 call int_partition(ind_scpint,my_scp_inds,my_scp_inde,i,
545 & iatscp_s,iatscp_e,nnt,i-iscp,nscp_gr(i),iscpstart(i,1),
548 call int_partition(ind_scpint,my_scp_inds,my_scp_inde,i,
549 & iatscp_s,iatscp_e,i+iscp,nct,nscp_gr(i),iscpstart(i,ii),
558 if (i.lt.nnt+iscp) then
560 iscpstart(i,1)=i+iscp
562 elseif (i.gt.nct-iscp) then
570 iscpstart(i,2)=i+iscp
576 write (iout,'(a)') 'SC-p interaction array:'
577 do i=iatscp_s,iatscp_e
578 write (iout,'(i3,2(2x,2i3))')
579 & i,(iscpstart(i,j),iscpend(i,j),j=1,nscp_gr(i))
582 C Partition local interactions
584 call int_bounds(nres-2,loc_start,loc_end)
585 loc_start=loc_start+1
587 call int_bounds(nres-2,ithet_start,ithet_end)
588 ithet_start=ithet_start+2
589 ithet_end=ithet_end+2
590 call int_bounds(nct-nnt-2,iturn3_start,iturn3_end)
591 iturn3_start=iturn3_start+nnt
592 iphi_start=iturn3_start+2
593 iturn3_end=iturn3_end+nnt
594 iphi_end=iturn3_end+2
595 iturn3_start=iturn3_start-1
596 iturn3_end=iturn3_end-1
597 call int_bounds(nres-3,itau_start,itau_end)
598 itau_start=itau_start+3
600 call int_bounds(nres-3,iphi1_start,iphi1_end)
601 iphi1_start=iphi1_start+3
602 iphi1_end=iphi1_end+3
603 call int_bounds(nct-nnt-3,iturn4_start,iturn4_end)
604 iturn4_start=iturn4_start+nnt
605 iphid_start=iturn4_start+2
606 iturn4_end=iturn4_end+nnt
607 iphid_end=iturn4_end+2
608 iturn4_start=iturn4_start-1
609 iturn4_end=iturn4_end-1
610 call int_bounds(nres-2,ibond_start,ibond_end)
611 ibond_start=ibond_start+1
612 ibond_end=ibond_end+1
613 call int_bounds(nct-nnt,ibondp_start,ibondp_end)
614 ibondp_start=ibondp_start+nnt
615 ibondp_end=ibondp_end+nnt
616 call int_bounds1(nres-1,ivec_start,ivec_end)
617 print *,"Processor",myrank,fg_rank,fg_rank1,
618 & " ivec_start",ivec_start," ivec_end",ivec_end
619 iset_start=loc_start+2
621 if (ndih_constr.eq.0) then
625 call int_bounds(ndih_constr,idihconstr_start,idihconstr_end)
627 nsumgrad=(nres-nnt)*(nres-nnt+1)/2
629 call int_bounds(nsumgrad,ngrad_start,ngrad_end)
630 igrad_start=((2*nlen+1)
631 & -sqrt(float((2*nlen-1)**2-8*(ngrad_start-1))))/2
632 jgrad_start(igrad_start)=
633 & ngrad_start-(2*nlen-igrad_start)*(igrad_start-1)/2
635 jgrad_end(igrad_start)=nres
636 igrad_end=((2*nlen+1)
637 & -sqrt(float((2*nlen-1)**2-8*(ngrad_end-1))))/2
638 if (igrad_end.gt.igrad_start) jgrad_start(igrad_end)=igrad_end+1
639 jgrad_end(igrad_end)=ngrad_end-(2*nlen-igrad_end)*(igrad_end-1)/2
641 do i=igrad_start+1,igrad_end-1
646 write (*,*) 'Processor:',fg_rank,' CG group',kolor,
647 & ' absolute rank',myrank,
648 & ' loc_start',loc_start,' loc_end',loc_end,
649 & ' ithet_start',ithet_start,' ithet_end',ithet_end,
650 & ' iphi_start',iphi_start,' iphi_end',iphi_end,
651 & ' iphid_start',iphid_start,' iphid_end',iphid_end,
652 & ' ibond_start',ibond_start,' ibond_end',ibond_end,
653 & ' ibondp_start',ibondp_start,' ibondp_end',ibondp_end,
654 & ' iturn3_start',iturn3_start,' iturn3_end',iturn3_end,
655 & ' iturn4_start',iturn4_start,' iturn4_end',iturn4_end,
656 & ' ivec_start',ivec_start,' ivec_end',ivec_end,
657 & ' iset_start',iset_start,' iset_end',iset_end,
658 & ' idihconstr_start',idihconstr_start,' idihconstr_end',
660 write (*,*) 'Processor:',fg_rank,myrank,' igrad_start',
661 & igrad_start,' igrad_end',igrad_end,' ngrad_start',ngrad_start,
662 & ' ngrad_end',ngrad_end
663 do i=igrad_start,igrad_end
664 write(*,*) 'Processor:',fg_rank,myrank,i,
665 & jgrad_start(i),jgrad_end(i)
668 if (nfgtasks.gt.1) then
669 call MPI_Allgather(ivec_start,1,MPI_INTEGER,ivec_displ(0),1,
670 & MPI_INTEGER,FG_COMM1,IERROR)
671 iaux=ivec_end-ivec_start+1
672 call MPI_Allgather(iaux,1,MPI_INTEGER,ivec_count(0),1,
673 & MPI_INTEGER,FG_COMM1,IERROR)
674 call MPI_Allgather(iset_start-2,1,MPI_INTEGER,iset_displ(0),1,
675 & MPI_INTEGER,FG_COMM,IERROR)
676 iaux=iset_end-iset_start+1
677 call MPI_Allgather(iaux,1,MPI_INTEGER,iset_count(0),1,
678 & MPI_INTEGER,FG_COMM,IERROR)
679 call MPI_Allgather(ibond_start,1,MPI_INTEGER,ibond_displ(0),1,
680 & MPI_INTEGER,FG_COMM,IERROR)
681 iaux=ibond_end-ibond_start+1
682 call MPI_Allgather(iaux,1,MPI_INTEGER,ibond_count(0),1,
683 & MPI_INTEGER,FG_COMM,IERROR)
684 call MPI_Allgather(ithet_start,1,MPI_INTEGER,ithet_displ(0),1,
685 & MPI_INTEGER,FG_COMM,IERROR)
686 iaux=ithet_end-ithet_start+1
687 call MPI_Allgather(iaux,1,MPI_INTEGER,ithet_count(0),1,
688 & MPI_INTEGER,FG_COMM,IERROR)
689 call MPI_Allgather(iphi_start,1,MPI_INTEGER,iphi_displ(0),1,
690 & MPI_INTEGER,FG_COMM,IERROR)
691 iaux=iphi_end-iphi_start+1
692 call MPI_Allgather(iaux,1,MPI_INTEGER,iphi_count(0),1,
693 & MPI_INTEGER,FG_COMM,IERROR)
694 call MPI_Allgather(iphi1_start,1,MPI_INTEGER,iphi1_displ(0),1,
695 & MPI_INTEGER,FG_COMM,IERROR)
696 iaux=iphi1_end-iphi1_start+1
697 call MPI_Allgather(iaux,1,MPI_INTEGER,iphi1_count(0),1,
698 & MPI_INTEGER,FG_COMM,IERROR)
705 call MPI_Allgather(iturn3_start,1,MPI_INTEGER,
706 & iturn3_start_all(0),1,MPI_INTEGER,FG_COMM,IERROR)
707 call MPI_Allgather(iturn4_start,1,MPI_INTEGER,
708 & iturn4_start_all(0),1,MPI_INTEGER,FG_COMM,IERROR)
709 call MPI_Allgather(iturn3_end,1,MPI_INTEGER,
710 & iturn3_end_all(0),1,MPI_INTEGER,FG_COMM,IERROR)
711 call MPI_Allgather(iturn4_end,1,MPI_INTEGER,
712 & iturn4_end_all(0),1,MPI_INTEGER,FG_COMM,IERROR)
713 call MPI_Allgather(iatel_s,1,MPI_INTEGER,
714 & iatel_s_all(0),1,MPI_INTEGER,FG_COMM,IERROR)
715 call MPI_Allgather(iatel_e,1,MPI_INTEGER,
716 & iatel_e_all(0),1,MPI_INTEGER,FG_COMM,IERROR)
717 call MPI_Allgather(ielstart(1),maxres,MPI_INTEGER,
718 & ielstart_all(1,0),maxres,MPI_INTEGER,FG_COMM,IERROR)
719 call MPI_Allgather(ielend(1),maxres,MPI_INTEGER,
720 & ielend_all(1,0),maxres,MPI_INTEGER,FG_COMM,IERROR)
722 write (iout,*) "iatel_s_all",(iatel_s_all(i),i=0,nfgtasks)
723 write (iout,*) "iatel_e_all",(iatel_e_all(i),i=0,nfgtasks)
724 write (iout,*) "iturn3_start_all",
725 & (iturn3_start_all(i),i=0,nfgtasks-1)
726 write (iout,*) "iturn3_end_all",
727 & (iturn3_end_all(i),i=0,nfgtasks-1)
728 write (iout,*) "iturn4_start_all",
729 & (iturn4_start_all(i),i=0,nfgtasks-1)
730 write (iout,*) "iturn4_end_all",
731 & (iturn4_end_all(i),i=0,nfgtasks-1)
732 write (iout,*) "The ielstart_all array"
734 write (iout,'(20i4)') i,(ielstart_all(i,j),j=0,nfgtasks-1)
736 write (iout,*) "The ielend_all array"
738 write (iout,'(20i4)') i,(ielend_all(i,j),j=0,nfgtasks-1)
744 itask_cont_from(0)=fg_rank
745 itask_cont_to(0)=fg_rank
747 do ii=iturn3_start,iturn3_end
748 call add_int(ii,ii+2,iturn3_sent(1,ii),
749 & ntask_cont_to,itask_cont_to,flag)
751 do ii=iturn4_start,iturn4_end
752 call add_int(ii,ii+3,iturn4_sent(1,ii),
753 & ntask_cont_to,itask_cont_to,flag)
755 do ii=iturn3_start,iturn3_end
756 call add_int_from(ii,ii+2,ntask_cont_from,itask_cont_from)
758 do ii=iturn4_start,iturn4_end
759 call add_int_from(ii,ii+3,ntask_cont_from,itask_cont_from)
762 write (iout,*) "After turn3 ntask_cont_from",ntask_cont_from,
763 & " ntask_cont_to",ntask_cont_to
764 write (iout,*) "itask_cont_from",
765 & (itask_cont_from(i),i=1,ntask_cont_from)
766 write (iout,*) "itask_cont_to",
767 & (itask_cont_to(i),i=1,ntask_cont_to)
770 c write (iout,*) "Loop forward"
773 c write (iout,*) "from loop i=",i
775 do j=ielstart(i),ielend(i)
776 call add_int_from(i,j,ntask_cont_from,itask_cont_from)
779 c write (iout,*) "Loop backward iatel_e-1",iatel_e-1,
780 c & " iatel_e",iatel_e
784 c write (iout,*) "i",i," ielstart",ielstart(i),
785 c & " ielend",ielend(i)
788 do j=ielstart(i),ielend(i)
789 call add_int(i,j,iint_sent(1,j,nat_sent+1),ntask_cont_to,
790 & itask_cont_to,flag)
798 write (iout,*)"After longrange ntask_cont_from",ntask_cont_from,
799 & " ntask_cont_to",ntask_cont_to
800 write (iout,*) "itask_cont_from",
801 & (itask_cont_from(i),i=1,ntask_cont_from)
802 write (iout,*) "itask_cont_to",
803 & (itask_cont_to(i),i=1,ntask_cont_to)
805 write (iout,*) "iint_sent"
808 write (iout,'(20i4)') ii,(j,(iint_sent(k,j,i),k=1,4),
809 & j=ielstart(ii),ielend(ii))
811 write (iout,*) "iturn3_sent iturn3_start",iturn3_start,
812 & " iturn3_end",iturn3_end
813 write (iout,'(20i4)') (i,(iturn3_sent(j,i),j=1,4),
814 & i=iturn3_start,iturn3_end)
815 write (iout,*) "iturn4_sent iturn4_start",iturn4_start,
816 & " iturn4_end",iturn4_end
817 write (iout,'(20i4)') (i,(iturn4_sent(j,i),j=1,4),
818 & i=iturn4_start,iturn4_end)
821 call MPI_Gather(ntask_cont_from,1,MPI_INTEGER,
822 & ntask_cont_from_all,1,MPI_INTEGER,king,FG_COMM,IERR)
823 c write (iout,*) "Gather ntask_cont_from ended"
825 call MPI_Gather(itask_cont_from(0),max_fg_procs,MPI_INTEGER,
826 & itask_cont_from_all(0,0),max_fg_procs,MPI_INTEGER,king,
828 c write (iout,*) "Gather itask_cont_from ended"
830 call MPI_Gather(ntask_cont_to,1,MPI_INTEGER,ntask_cont_to_all,
831 & 1,MPI_INTEGER,king,FG_COMM,IERR)
832 c write (iout,*) "Gather ntask_cont_to ended"
834 call MPI_Gather(itask_cont_to,max_fg_procs,MPI_INTEGER,
835 & itask_cont_to_all,max_fg_procs,MPI_INTEGER,king,FG_COMM,IERR)
836 c write (iout,*) "Gather itask_cont_to ended"
838 if (fg_rank.eq.king) then
839 write (iout,*)"Contact receive task map (proc, #tasks, tasks)"
841 write (iout,'(20i4)') i,ntask_cont_from_all(i),
842 & (itask_cont_from_all(j,i),j=1,ntask_cont_from_all(i))
846 write (iout,*) "Contact send task map (proc, #tasks, tasks)"
848 write (iout,'(20i4)') i,ntask_cont_to_all(i),
849 & (itask_cont_to_all(j,i),j=1,ntask_cont_to_all(i))
853 C Check if every send will have a matching receive
857 ncheck_to=ncheck_to+ntask_cont_to_all(i)
858 ncheck_from=ncheck_from+ntask_cont_from_all(i)
860 write (iout,*) "Control sums",ncheck_from,ncheck_to
861 if (ncheck_from.ne.ncheck_to) then
862 write (iout,*) "Error: #receive differs from #send."
863 write (iout,*) "Terminating program...!"
869 do j=1,ntask_cont_to_all(i)
870 ii=itask_cont_to_all(j,i)
871 do k=1,ntask_cont_from_all(ii)
872 if (itask_cont_from_all(k,ii).eq.i) then
873 if(lprint)write(iout,*)"Matching send/receive",i,ii
877 if (k.eq.ntask_cont_from_all(ii)+1) then
879 write (iout,*) "Error: send by",j," to",ii,
880 & " would have no matching receive"
886 write (iout,*) "Unmatched sends; terminating program"
890 call MPI_Bcast(flag,1,MPI_LOGICAL,king,FG_COMM,IERROR)
891 c write (iout,*) "flag broadcast ended flag=",flag
894 call MPI_Finalize(IERROR)
895 stop "Error in INIT_INT_TABLE: unmatched send/receive."
897 call MPI_Comm_group(FG_COMM,fg_group,IERR)
898 c write (iout,*) "MPI_Comm_group ended"
900 call MPI_Group_incl(fg_group,ntask_cont_from+1,
901 & itask_cont_from(0),CONT_FROM_GROUP,IERR)
902 call MPI_Group_incl(fg_group,ntask_cont_to+1,itask_cont_to(0),
903 & CONT_TO_GROUP,IERR)
906 iaux=4*(ielend(ii)-ielstart(ii)+1)
907 call MPI_Group_translate_ranks(fg_group,iaux,
908 & iint_sent(1,ielstart(ii),i),CONT_TO_GROUP,
909 & iint_sent_local(1,ielstart(ii),i),IERR )
910 c write (iout,*) "Ranks translated i=",i
913 iaux=4*(iturn3_end-iturn3_start+1)
914 call MPI_Group_translate_ranks(fg_group,iaux,
915 & iturn3_sent(1,iturn3_start),CONT_TO_GROUP,
916 & iturn3_sent_local(1,iturn3_start),IERR)
917 iaux=4*(iturn4_end-iturn4_start+1)
918 call MPI_Group_translate_ranks(fg_group,iaux,
919 & iturn4_sent(1,iturn4_start),CONT_TO_GROUP,
920 & iturn4_sent_local(1,iturn4_start),IERR)
922 write (iout,*) "iint_sent_local"
925 write (iout,'(20i4)') ii,(j,(iint_sent_local(k,j,i),k=1,4),
926 & j=ielstart(ii),ielend(ii))
929 write (iout,*) "iturn3_sent_local iturn3_start",iturn3_start,
930 & " iturn3_end",iturn3_end
931 write (iout,'(20i4)') (i,(iturn3_sent_local(j,i),j=1,4),
932 & i=iturn3_start,iturn3_end)
933 write (iout,*) "iturn4_sent_local iturn4_start",iturn4_start,
934 & " iturn4_end",iturn4_end
935 write (iout,'(20i4)') (i,(iturn4_sent_local(j,i),j=1,4),
936 & i=iturn4_start,iturn4_end)
939 call MPI_Group_free(fg_group,ierr)
940 call MPI_Group_free(cont_from_group,ierr)
941 call MPI_Group_free(cont_to_group,ierr)
942 call MPI_Type_contiguous(3,MPI_DOUBLE_PRECISION,MPI_UYZ,IERROR)
943 call MPI_Type_commit(MPI_UYZ,IERROR)
944 call MPI_Type_contiguous(18,MPI_DOUBLE_PRECISION,MPI_UYZGRAD,
946 call MPI_Type_commit(MPI_UYZGRAD,IERROR)
947 call MPI_Type_contiguous(2,MPI_DOUBLE_PRECISION,MPI_MU,IERROR)
948 call MPI_Type_commit(MPI_MU,IERROR)
949 call MPI_Type_contiguous(4,MPI_DOUBLE_PRECISION,MPI_MAT1,IERROR)
950 call MPI_Type_commit(MPI_MAT1,IERROR)
951 call MPI_Type_contiguous(8,MPI_DOUBLE_PRECISION,MPI_MAT2,IERROR)
952 call MPI_Type_commit(MPI_MAT2,IERROR)
953 call MPI_Type_contiguous(6,MPI_DOUBLE_PRECISION,MPI_THET,IERROR)
954 call MPI_Type_commit(MPI_THET,IERROR)
955 call MPI_Type_contiguous(9,MPI_DOUBLE_PRECISION,MPI_GAM,IERROR)
956 call MPI_Type_commit(MPI_GAM,IERROR)
958 c 9/22/08 Derived types to send matrices which appear in correlation terms
960 if (ivec_count(i).eq.ivec_count(0)) then
966 do ind_typ=lentyp(0),lentyp(nfgtasks-1)
967 if (ind_typ.eq.0) then
977 c displs(i)=displs(i-1)+blocklengths(i-1)*maxres
980 c blocklengths(i)=blocklengths(i)*ichunk
982 c write (iout,*) "blocklengths and displs"
984 c write (iout,*) i,blocklengths(i),displs(i)
987 c call MPI_Type_indexed(4,blocklengths(1),displs(1),
988 c & MPI_DOUBLE_PRECISION,MPI_ROTAT1(ind_typ),IERROR)
989 c call MPI_Type_commit(MPI_ROTAT1(ind_typ),IERROR)
990 c write (iout,*) "MPI_ROTAT1",MPI_ROTAT1
996 c displs(i)=displs(i-1)+blocklengths(i-1)*maxres
999 c blocklengths(i)=blocklengths(i)*ichunk
1001 c write (iout,*) "blocklengths and displs"
1003 c write (iout,*) i,blocklengths(i),displs(i)
1006 c call MPI_Type_indexed(4,blocklengths(1),displs(1),
1007 c & MPI_DOUBLE_PRECISION,MPI_ROTAT2(ind_typ),IERROR)
1008 c call MPI_Type_commit(MPI_ROTAT2(ind_typ),IERROR)
1009 c write (iout,*) "MPI_ROTAT2",MPI_ROTAT2
1015 displs(i)=displs(i-1)+blocklengths(i-1)*maxres
1018 blocklengths(i)=blocklengths(i)*ichunk
1020 call MPI_Type_indexed(8,blocklengths,displs,
1021 & MPI_DOUBLE_PRECISION,MPI_PRECOMP11(ind_typ),IERROR)
1022 call MPI_Type_commit(MPI_PRECOMP11(ind_typ),IERROR)
1028 displs(i)=displs(i-1)+blocklengths(i-1)*maxres
1031 blocklengths(i)=blocklengths(i)*ichunk
1033 call MPI_Type_indexed(8,blocklengths,displs,
1034 & MPI_DOUBLE_PRECISION,MPI_PRECOMP12(ind_typ),IERROR)
1035 call MPI_Type_commit(MPI_PRECOMP12(ind_typ),IERROR)
1041 displs(i)=displs(i-1)+blocklengths(i-1)*maxres
1044 blocklengths(i)=blocklengths(i)*ichunk
1046 call MPI_Type_indexed(6,blocklengths,displs,
1047 & MPI_DOUBLE_PRECISION,MPI_PRECOMP22(ind_typ),IERROR)
1048 call MPI_Type_commit(MPI_PRECOMP22(ind_typ),IERROR)
1054 displs(i)=displs(i-1)+blocklengths(i-1)*maxres
1057 blocklengths(i)=blocklengths(i)*ichunk
1059 call MPI_Type_indexed(2,blocklengths,displs,
1060 & MPI_DOUBLE_PRECISION,MPI_PRECOMP23(ind_typ),IERROR)
1061 call MPI_Type_commit(MPI_PRECOMP23(ind_typ),IERROR)
1067 displs(i)=displs(i-1)+blocklengths(i-1)*maxres
1070 blocklengths(i)=blocklengths(i)*ichunk
1072 call MPI_Type_indexed(4,blocklengths,displs,
1073 & MPI_DOUBLE_PRECISION,MPI_ROTAT_OLD(ind_typ),IERROR)
1074 call MPI_Type_commit(MPI_ROTAT_OLD(ind_typ),IERROR)
1078 iint_start=ivec_start+1
1081 iint_count(i)=ivec_count(i)
1082 iint_displ(i)=ivec_displ(i)
1083 ivec_displ(i)=ivec_displ(i)-1
1084 iset_displ(i)=iset_displ(i)-1
1085 ithet_displ(i)=ithet_displ(i)-1
1086 iphi_displ(i)=iphi_displ(i)-1
1087 iphi1_displ(i)=iphi1_displ(i)-1
1088 ibond_displ(i)=ibond_displ(i)-1
1090 if (nfgtasks.gt.1 .and. fg_rank.eq.king
1091 & .and. (me.eq.0 .or. out1file)) then
1092 write (iout,*) "IVEC_DISPL, IVEC_COUNT, ISET_START, ISET_COUNT"
1094 write (iout,*) i,ivec_displ(i),ivec_count(i),iset_displ(i),
1097 write (iout,*) "iphi_start",iphi_start," iphi_end",iphi_end,
1098 & " iphi1_start",iphi1_start," iphi1_end",iphi1_end
1099 write (iout,*)"IPHI_COUNT, IPHI_DISPL, IPHI1_COUNT, IPHI1_DISPL"
1101 write (iout,*) i,iphi_count(i),iphi_displ(i),iphi1_count(i),
1104 write(iout,'(i10,a,i10,a,i10,a/a,i3,a)') n_sc_int_tot,' SC-SC ',
1105 & nele_int_tot,' electrostatic and ',nscp_int_tot,
1106 & ' SC-p interactions','were distributed among',nfgtasks,
1107 & ' fine-grain processors.'
1123 idihconstr_end=ndih_constr
1124 iphid_start=iphi_start
1125 iphid_end=iphi_end-1
1142 c---------------------------------------------------------------------------
1143 subroutine add_int(ii,jj,itask,ntask_cont_to,itask_cont_to,flag)
1145 include "DIMENSIONS"
1146 include "COMMON.INTERACT"
1147 include "COMMON.SETUP"
1148 include "COMMON.IOUNITS"
1149 integer ii,jj,itask(4),ntask_cont_to,itask_cont_to(0:MaxProcs-1)
1151 integer iturn3_start_all,iturn3_end_all,iturn4_start_all,
1152 & iturn4_end_all,iatel_s_all,iatel_e_all,ielstart_all,ielend_all
1153 common /przechowalnia/ iturn3_start_all(0:MaxProcs),
1154 & iturn3_end_all(0:MaxProcs),iturn4_start_all(0:MaxProcs),
1155 & iturn4_end_all(0:MaxProcs),iatel_s_all(0:MaxProcs),
1156 & iatel_e_all(0:MaxProcs),ielstart_all(maxres,0:MaxProcs-1),
1157 & ielend_all(maxres,0:MaxProcs-1)
1158 integer iproc,isent,k,l
1159 c Determines whether to send interaction ii,jj to other processors; a given
1160 c interaction can be sent to at most 2 processors.
1161 c Sets flag=.true. if interaction ii,jj needs to be sent to at least
1162 c one processor, otherwise flag is unchanged from the input value.
1168 c write (iout,*) "ii",ii," jj",jj
1169 c Loop over processors to check if anybody could need interaction ii,jj
1170 do iproc=0,fg_rank-1
1171 c Check if the interaction matches any turn3 at iproc
1172 do k=iturn3_start_all(iproc),iturn3_end_all(iproc)
1174 if (k.eq.ii-1 .and. l.eq.jj-1 .or. k.eq.ii-1 .and. l.eq.jj+1
1175 & .or. k.eq.ii+1 .and. l.eq.jj+1 .or. k.eq.ii+1 .and. l.eq.jj-1)
1177 c write (iout,*) "turn3 to iproc",iproc," ij",ii,jj,"kl",k,l
1180 if (iproc.ne.itask(1).and.iproc.ne.itask(2)
1181 & .and.iproc.ne.itask(3).and.iproc.ne.itask(4)) then
1184 call add_task(iproc,ntask_cont_to,itask_cont_to)
1188 C Check if the interaction matches any turn4 at iproc
1189 do k=iturn4_start_all(iproc),iturn4_end_all(iproc)
1191 if (k.eq.ii-1 .and. l.eq.jj-1 .or. k.eq.ii-1 .and. l.eq.jj+1
1192 & .or. k.eq.ii+1 .and. l.eq.jj+1 .or. k.eq.ii+1 .and. l.eq.jj-1)
1194 c write (iout,*) "turn3 to iproc",iproc," ij",ii,jj," kl",k,l
1197 if (iproc.ne.itask(1).and.iproc.ne.itask(2)
1198 & .and.iproc.ne.itask(3).and.iproc.ne.itask(4)) then
1201 call add_task(iproc,ntask_cont_to,itask_cont_to)
1205 if (iatel_s_all(iproc).gt.0 .and. iatel_e_all(iproc).gt.0 .and.
1206 & iatel_s_all(iproc).le.ii-1 .and. iatel_e_all(iproc).ge.ii-1)then
1207 if (ielstart_all(ii-1,iproc).le.jj-1.and.
1208 & ielend_all(ii-1,iproc).ge.jj-1) then
1210 if (iproc.ne.itask(1).and.iproc.ne.itask(2)
1211 & .and.iproc.ne.itask(3).and.iproc.ne.itask(4)) then
1214 call add_task(iproc,ntask_cont_to,itask_cont_to)
1217 if (ielstart_all(ii-1,iproc).le.jj+1.and.
1218 & ielend_all(ii-1,iproc).ge.jj+1) then
1220 if (iproc.ne.itask(1).and.iproc.ne.itask(2)
1221 & .and.iproc.ne.itask(3).and.iproc.ne.itask(4)) then
1224 call add_task(iproc,ntask_cont_to,itask_cont_to)
1231 c---------------------------------------------------------------------------
1232 subroutine add_int_from(ii,jj,ntask_cont_from,itask_cont_from)
1234 include "DIMENSIONS"
1235 include "COMMON.INTERACT"
1236 include "COMMON.SETUP"
1237 include "COMMON.IOUNITS"
1238 integer ii,jj,itask(2),ntask_cont_from,
1239 & itask_cont_from(0:MaxProcs-1)
1241 integer iturn3_start_all,iturn3_end_all,iturn4_start_all,
1242 & iturn4_end_all,iatel_s_all,iatel_e_all,ielstart_all,ielend_all
1243 common /przechowalnia/ iturn3_start_all(0:MaxProcs),
1244 & iturn3_end_all(0:MaxProcs),iturn4_start_all(0:MaxProcs),
1245 & iturn4_end_all(0:MaxProcs),iatel_s_all(0:MaxProcs),
1246 & iatel_e_all(0:MaxProcs),ielstart_all(maxres,0:MaxProcs-1),
1247 & ielend_all(maxres,0:MaxProcs-1)
1249 do iproc=fg_rank+1,nfgtasks-1
1250 do k=iturn3_start_all(iproc),iturn3_end_all(iproc)
1252 if (k.eq.ii+1 .and. l.eq.jj+1 .or. k.eq.ii+1.and.l.eq.jj-1
1253 & .or. k.eq.ii-1 .and. l.eq.jj-1 .or. k.eq.ii-1 .and. l.eq.jj+1)
1255 c write (iout,*)"turn3 from iproc",iproc," ij",ii,jj," kl",k,l
1256 call add_task(iproc,ntask_cont_from,itask_cont_from)
1259 do k=iturn4_start_all(iproc),iturn4_end_all(iproc)
1261 if (k.eq.ii+1 .and. l.eq.jj+1 .or. k.eq.ii+1.and.l.eq.jj-1
1262 & .or. k.eq.ii-1 .and. l.eq.jj-1 .or. k.eq.ii-1 .and. l.eq.jj+1)
1264 c write (iout,*)"turn4 from iproc",iproc," ij",ii,jj," kl",k,l
1265 call add_task(iproc,ntask_cont_from,itask_cont_from)
1268 if (iatel_s_all(iproc).gt.0 .and. iatel_e_all(iproc).gt.0) then
1269 if (ii+1.ge.iatel_s_all(iproc).and.ii+1.le.iatel_e_all(iproc))
1271 if (jj+1.ge.ielstart_all(ii+1,iproc).and.
1272 & jj+1.le.ielend_all(ii+1,iproc)) then
1273 call add_task(iproc,ntask_cont_from,itask_cont_from)
1275 if (jj-1.ge.ielstart_all(ii+1,iproc).and.
1276 & jj-1.le.ielend_all(ii+1,iproc)) then
1277 call add_task(iproc,ntask_cont_from,itask_cont_from)
1280 if (ii-1.ge.iatel_s_all(iproc).and.ii-1.le.iatel_e_all(iproc))
1282 if (jj-1.ge.ielstart_all(ii-1,iproc).and.
1283 & jj-1.le.ielend_all(ii-1,iproc)) then
1284 call add_task(iproc,ntask_cont_from,itask_cont_from)
1286 if (jj+1.ge.ielstart_all(ii-1,iproc).and.
1287 & jj+1.le.ielend_all(ii-1,iproc)) then
1288 call add_task(iproc,ntask_cont_from,itask_cont_from)
1295 c---------------------------------------------------------------------------
1296 subroutine add_task(iproc,ntask_cont,itask_cont)
1298 include "DIMENSIONS"
1299 integer iproc,ntask_cont,itask_cont(0:MaxProcs-1)
1302 if (itask_cont(ii).eq.iproc) return
1304 ntask_cont=ntask_cont+1
1305 itask_cont(ntask_cont)=iproc
1308 c---------------------------------------------------------------------------
1309 subroutine int_bounds(total_ints,lower_bound,upper_bound)
1310 implicit real*8 (a-h,o-z)
1311 include 'DIMENSIONS'
1313 include 'COMMON.SETUP'
1314 integer total_ints,lower_bound,upper_bound
1315 integer int4proc(0:max_fg_procs),sint4proc(0:max_fg_procs)
1316 nint=total_ints/nfgtasks
1320 nexcess=total_ints-nint*nfgtasks
1322 int4proc(nfgtasks-i)=int4proc(nfgtasks-i)+1
1326 lower_bound=lower_bound+int4proc(i)
1328 upper_bound=lower_bound+int4proc(fg_rank)
1329 lower_bound=lower_bound+1
1332 c---------------------------------------------------------------------------
1333 subroutine int_bounds1(total_ints,lower_bound,upper_bound)
1334 implicit real*8 (a-h,o-z)
1335 include 'DIMENSIONS'
1337 include 'COMMON.SETUP'
1338 integer total_ints,lower_bound,upper_bound
1339 integer int4proc(0:max_fg_procs),sint4proc(0:max_fg_procs)
1340 nint=total_ints/nfgtasks1
1344 nexcess=total_ints-nint*nfgtasks1
1346 int4proc(nfgtasks1-i)=int4proc(nfgtasks1-i)+1
1350 lower_bound=lower_bound+int4proc(i)
1352 upper_bound=lower_bound+int4proc(fg_rank1)
1353 lower_bound=lower_bound+1
1356 c---------------------------------------------------------------------------
1357 subroutine int_partition(int_index,lower_index,upper_index,atom,
1358 & at_start,at_end,first_atom,last_atom,int_gr,jat_start,jat_end,*)
1359 implicit real*8 (a-h,o-z)
1360 include 'DIMENSIONS'
1361 include 'COMMON.IOUNITS'
1362 integer int_index,lower_index,upper_index,atom,at_start,at_end,
1363 & first_atom,last_atom,int_gr,jat_start,jat_end
1366 if (lprn) write (iout,*) 'int_index=',int_index
1367 int_index_old=int_index
1368 int_index=int_index+last_atom-first_atom+1
1370 & write (iout,*) 'int_index=',int_index,
1371 & ' int_index_old',int_index_old,
1372 & ' lower_index=',lower_index,
1373 & ' upper_index=',upper_index,
1374 & ' atom=',atom,' first_atom=',first_atom,
1375 & ' last_atom=',last_atom
1376 if (int_index.ge.lower_index) then
1378 if (at_start.eq.0) then
1380 jat_start=first_atom-1+lower_index-int_index_old
1382 jat_start=first_atom
1384 if (lprn) write (iout,*) 'jat_start',jat_start
1385 if (int_index.ge.upper_index) then
1387 jat_end=first_atom-1+upper_index-int_index_old
1392 if (lprn) write (iout,*) 'jat_end',jat_end
1397 c------------------------------------------------------------------------------
1398 subroutine hpb_partition
1399 implicit real*8 (a-h,o-z)
1400 include 'DIMENSIONS'
1404 include 'COMMON.SBRIDGE'
1405 include 'COMMON.IOUNITS'
1406 include 'COMMON.SETUP'
1407 include 'COMMON.CONTROL'
1409 call int_bounds(nhpb,link_start,link_end)
1411 & write (iout,*) 'Processor',fg_rank,' CG group',kolor,
1412 & ' absolute rank',MyRank,
1413 & ' nhpb',nhpb,' link_start=',link_start,
1414 & ' link_end',link_end