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$ATTRIBUTES C :: proc_proc
28 include 'COMMON.IOUNITS'
29 include 'COMMON.CHAIN'
30 include 'COMMON.INTERACT'
32 include 'COMMON.LOCAL'
33 include 'COMMON.TORSION'
34 include 'COMMON.FFIELD'
35 include 'COMMON.SBRIDGE'
37 include 'COMMON.MINIM'
38 include 'COMMON.DERIV'
39 include 'COMMON.SPLITELE'
40 c Common blocks from the diagonalization routines
41 COMMON /IOFILE/ IR,IW,IP,IJK,IPK,IDAF,NAV,IODA(400)
42 COMMON /MACHSW/ KDIAG,ICORFL,IXDR
44 c real*8 text1 /'initial_i'/
62 C The following is just to define auxiliary variables used in angle conversion
101 crc for write_rmsbank1
103 cdr include secondary structure prediction bias
106 C CSA I/O units (separated from others especially for Jooyoung)
117 icsa_bank_reminimized=38
120 crc for ifc error 118
123 C Set default weights of the energy terms.
134 c print '(a,$)','Inside initialize'
135 c call memmon_print_usage()
185 gaussc(l,k,j,i)=0.0D0
206 C Initialize the bridge arrays
225 C Initialize variables used in minimization.
234 C Initialize the variables responsible for the mode of gradient storage.
239 C Initialize constants used to split the energy into long- and short-range
245 nprint_ene=nprint_ene-1
249 c-------------------------------------------------------------------------
251 implicit real*8 (a-h,o-z)
253 include 'COMMON.NAMES'
254 include 'COMMON.FFIELD'
256 &'CYS','MET','PHE','ILE','LEU','VAL','TRP','TYR','ALA','GLY','THR',
257 &'SER','GLN','ASN','GLU','ASP','HIS','ARG','LYS','PRO','D'/
259 &'C','M','F','I','L','V','W','Y','A','G','T',
260 &'S','Q','N','E','D','H','R','K','P','X'/
261 data potname /'LJ','LJK','BP','GB','GBV'/
263 & "EVDW SC-SC","EVDW2 SC-p","EES p-p","ECORR4 ","ECORR5 ",
264 & "ECORR6 ","EELLO ","ETURN3 ","ETURN4 ","ETURN6 ",
265 & "EBE bend","ESC SCloc","ETORS ","ETORSD ","EHPB ","EVDWPP ",
266 & "ESTR ","EVDW2_14 ","UCONST ", " ","ESCCOR"/
268 & "WSC","WSCP","WELEC","WCORR","WCORR5","WCORR6","WEL_LOC",
269 & "WTURN3","WTURN4","WTURN6","WANG","WSCLOC","WTOR","WTORD",
270 & "WSTRAIN","WVDWPP","WBOND","SCAL14"," "," ","WSCCOR"/
272 data print_order/1,2,3,11,12,13,14,4,5,6,7,8,9,10,19,18,15,17,16,
275 c---------------------------------------------------------------------------
276 subroutine init_int_table
277 implicit real*8 (a-h,o-z)
281 integer blocklengths(15),displs(15)
283 include 'COMMON.CONTROL'
284 include 'COMMON.SETUP'
285 include 'COMMON.CHAIN'
286 include 'COMMON.INTERACT'
287 include 'COMMON.LOCAL'
288 include 'COMMON.SBRIDGE'
289 include 'COMMON.TORCNSTR'
290 include 'COMMON.IOUNITS'
291 include 'COMMON.DERIV'
292 include 'COMMON.CONTACTS'
293 common /przechowalnia/ iturn3_start_all(0:max_fg_procs),
294 & iturn3_end_all(0:max_fg_procs),iturn4_start_all(0:max_fg_procs),
295 & iturn4_end_all(0:max_fg_procs),iatel_s_all(0:max_fg_procs),
296 &iatel_e_all(0:max_fg_procs),ielstart_all(maxres,0:max_fg_procs-1),
297 & ielend_all(maxres,0:max_fg_procs-1),
298 & ntask_cont_from_all(0:max_fg_procs-1),
299 & itask_cont_from_all(0:max_fg_procs-1,0:max_fg_procs-1),
300 & ntask_cont_to_all(0:max_fg_procs-1),
301 & itask_cont_to_all(0:max_fg_procs-1,0:max_fg_procs-1)
302 integer FG_GROUP,CONT_FROM_GROUP,CONT_TO_GROUP
303 logical scheck,lprint,flag
305 integer my_sc_int(0:max_fg_Procs-1),my_sc_intt(0:max_fg_Procs),
306 & my_ele_int(0:max_fg_Procs-1),my_ele_intt(0:max_fg_Procs)
307 C... Determine the numbers of start and end SC-SC interaction
308 C... to deal with by current processor.
310 itask_cont_from(i)=fg_rank
311 itask_cont_to(i)=fg_rank
315 &write (iout,*) 'INIT_INT_TABLE nres=',nres,' nnt=',nnt,' nct=',nct
316 n_sc_int_tot=(nct-nnt+1)*(nct-nnt)/2-nss
317 call int_bounds(n_sc_int_tot,my_sc_inds,my_sc_inde)
319 & write (iout,*) 'Processor',fg_rank,' CG group',kolor,
320 & ' absolute rank',MyRank,
321 & ' n_sc_int_tot',n_sc_int_tot,' my_sc_inds=',my_sc_inds,
322 & ' my_sc_inde',my_sc_inde
342 cd write (iout,*) 'ns=',ns,' nss=',nss,' ihpb,jhpb',
343 cd & (ihpb(i),jhpb(i),i=1,nss)
348 if (ihpb(ii).eq.i+nres) then
355 cd write (iout,*) 'i=',i,' scheck=',scheck,' jj=',jj
359 c write (iout,*) 'jj=i+1'
360 call int_partition(ind_scint,my_sc_inds,my_sc_inde,i,
361 & iatsc_s,iatsc_e,i+2,nct,nint_gr(i),istart(i,1),iend(i,1),*12)
367 else if (jj.eq.nct) then
369 c write (iout,*) 'jj=nct'
370 call int_partition(ind_scint,my_sc_inds,my_sc_inde,i,
371 & iatsc_s,iatsc_e,i+1,nct-1,nint_gr(i),istart(i,1),iend(i,1),*12)
379 call int_partition(ind_scint,my_sc_inds,my_sc_inde,i,
380 & iatsc_s,iatsc_e,i+1,jj-1,nint_gr(i),istart(i,1),iend(i,1),*12)
382 call int_partition(ind_scint,my_sc_inds,my_sc_inde,i,
383 & iatsc_s,iatsc_e,jj+1,nct,nint_gr(i),istart(i,ii),iend(i,ii),*12)
394 call int_partition(ind_scint,my_sc_inds,my_sc_inde,i,
395 & iatsc_s,iatsc_e,i+1,nct,nint_gr(i),istart(i,1),iend(i,1),*12)
400 ind_scint=ind_scint+nct-i
404 ind_scint_old=ind_scint
413 if (lprint) write (*,*) 'Processor',fg_rank,' CG Group',kolor,
414 & ' absolute rank',myrank,' iatsc_s=',iatsc_s,' iatsc_e=',iatsc_e
417 write (iout,'(a)') 'Interaction array:'
419 write (iout,'(i3,2(2x,2i3))')
420 & i,(istart(i,iint),iend(i,iint),iint=1,nint_gr(i))
425 C Now partition the electrostatic-interaction array
427 nele_int_tot=(npept-ispp)*(npept-ispp+1)/2
428 call int_bounds(nele_int_tot,my_ele_inds,my_ele_inde)
430 & write (*,*) 'Processor',fg_rank,' CG group',kolor,
431 & ' absolute rank',MyRank,
432 & ' nele_int_tot',nele_int_tot,' my_ele_inds=',my_ele_inds,
433 & ' my_ele_inde',my_ele_inde
440 call int_partition(ind_eleint,my_ele_inds,my_ele_inde,i,
441 & iatel_s,iatel_e,i+ispp,nct-1,ijunk,ielstart(i),ielend(i),*13)
444 if (iatel_s.eq.0) iatel_s=1
445 nele_int_tot_vdw=(npept-2)*(npept-2+1)/2
446 c write (iout,*) "nele_int_tot_vdw",nele_int_tot_vdw
447 call int_bounds(nele_int_tot_vdw,my_ele_inds_vdw,my_ele_inde_vdw)
448 c write (iout,*) "my_ele_inds_vdw",my_ele_inds_vdw,
449 c & " my_ele_inde_vdw",my_ele_inde_vdw
456 call int_partition(ind_eleint_vdw,my_ele_inds_vdw,
458 & iatel_s_vdw,iatel_e_vdw,i+2,nct-1,ijunk,ielstart_vdw(i),
460 c write (iout,*) i," ielstart_vdw",ielstart_vdw(i),
461 c & " ielend_vdw",ielend_vdw(i)
463 if (iatel_s_vdw.eq.0) iatel_s_vdw=1
474 do i=iatel_s_vdw,iatel_e_vdw
480 write (*,'(a)') 'Processor',fg_rank,' CG group',kolor,
481 & ' absolute rank',MyRank
482 write (iout,*) 'Electrostatic interaction array:'
484 write (iout,'(i3,2(2x,2i3))') i,ielstart(i),ielend(i)
489 C Partition the SC-p interaction array
491 nscp_int_tot=(npept-iscp+1)*(npept-iscp+1)
492 call int_bounds(nscp_int_tot,my_scp_inds,my_scp_inde)
493 if (lprint) write (iout,*) 'Processor',fg_rank,' CG group',kolor,
494 & ' absolute rank',myrank,
495 & ' nscp_int_tot',nscp_int_tot,' my_scp_inds=',my_scp_inds,
496 & ' my_scp_inde',my_scp_inde
502 if (i.lt.nnt+iscp) then
503 cd write (iout,*) 'i.le.nnt+iscp'
504 call int_partition(ind_scpint,my_scp_inds,my_scp_inde,i,
505 & iatscp_s,iatscp_e,i+iscp,nct,nscp_gr(i),iscpstart(i,1),
507 else if (i.gt.nct-iscp) then
508 cd write (iout,*) 'i.gt.nct-iscp'
509 call int_partition(ind_scpint,my_scp_inds,my_scp_inde,i,
510 & iatscp_s,iatscp_e,nnt,i-iscp,nscp_gr(i),iscpstart(i,1),
513 call int_partition(ind_scpint,my_scp_inds,my_scp_inde,i,
514 & iatscp_s,iatscp_e,nnt,i-iscp,nscp_gr(i),iscpstart(i,1),
517 call int_partition(ind_scpint,my_scp_inds,my_scp_inde,i,
518 & iatscp_s,iatscp_e,i+iscp,nct,nscp_gr(i),iscpstart(i,ii),
527 if (i.lt.nnt+iscp) then
529 iscpstart(i,1)=i+iscp
531 elseif (i.gt.nct-iscp) then
539 iscpstart(i,2)=i+iscp
545 write (iout,'(a)') 'SC-p interaction array:'
546 do i=iatscp_s,iatscp_e
547 write (iout,'(i3,2(2x,2i3))')
548 & i,(iscpstart(i,j),iscpend(i,j),j=1,nscp_gr(i))
551 C Partition local interactions
553 call int_bounds(nres-2,loc_start,loc_end)
554 loc_start=loc_start+1
556 call int_bounds(nres-2,ithet_start,ithet_end)
557 ithet_start=ithet_start+2
558 ithet_end=ithet_end+2
559 call int_bounds(nct-nnt-2,iturn3_start,iturn3_end)
560 iturn3_start=iturn3_start+nnt
561 iphi_start=iturn3_start+2
562 iturn3_end=iturn3_end+nnt
563 iphi_end=iturn3_end+2
564 iturn3_start=iturn3_start-1
565 iturn3_end=iturn3_end-1
566 call int_bounds(nres-3,itau_start,itau_end)
567 itau_start=itau_start+3
569 call int_bounds(nres-3,iphi1_start,iphi1_end)
570 iphi1_start=iphi1_start+3
571 iphi1_end=iphi1_end+3
572 call int_bounds(nct-nnt-3,iturn4_start,iturn4_end)
573 iturn4_start=iturn4_start+nnt
574 iphid_start=iturn4_start+2
575 iturn4_end=iturn4_end+nnt
576 iphid_end=iturn4_end+2
577 iturn4_start=iturn4_start-1
578 iturn4_end=iturn4_end-1
579 call int_bounds(nres-2,ibond_start,ibond_end)
580 ibond_start=ibond_start+1
581 ibond_end=ibond_end+1
582 call int_bounds(nct-nnt,ibondp_start,ibondp_end)
583 ibondp_start=ibondp_start+nnt
584 ibondp_end=ibondp_end+nnt
585 call int_bounds1(nres-1,ivec_start,ivec_end)
586 c print *,"Processor",myrank,fg_rank,fg_rank1,
587 c & " ivec_start",ivec_start," ivec_end",ivec_end
588 iset_start=loc_start+2
590 if (ndih_constr.eq.0) then
594 call int_bounds(ndih_constr,idihconstr_start,idihconstr_end)
596 c nsumgrad=(nres-nnt)*(nres-nnt+1)/2
598 nsumgrad=(nres-nnt)*(nres-nnt+1)/2
600 call int_bounds(nsumgrad,ngrad_start,ngrad_end)
601 igrad_start=((2*nlen+1)
602 & -sqrt(float((2*nlen-1)**2-8*(ngrad_start-1))))/2
603 jgrad_start(igrad_start)=
604 & ngrad_start-(2*nlen-igrad_start)*(igrad_start-1)/2
606 jgrad_end(igrad_start)=nres
607 igrad_end=((2*nlen+1)
608 & -sqrt(float((2*nlen-1)**2-8*(ngrad_end-1))))/2
609 if (igrad_end.gt.igrad_start) jgrad_start(igrad_end)=igrad_end+1
610 jgrad_end(igrad_end)=ngrad_end-(2*nlen-igrad_end)*(igrad_end-1)/2
612 do i=igrad_start+1,igrad_end-1
617 write (*,*) 'Processor:',fg_rank,' CG group',kolor,
618 & ' absolute rank',myrank,
619 & ' loc_start',loc_start,' loc_end',loc_end,
620 & ' ithet_start',ithet_start,' ithet_end',ithet_end,
621 & ' iphi_start',iphi_start,' iphi_end',iphi_end,
622 & ' iphid_start',iphid_start,' iphid_end',iphid_end,
623 & ' ibond_start',ibond_start,' ibond_end',ibond_end,
624 & ' ibondp_start',ibondp_start,' ibondp_end',ibondp_end,
625 & ' iturn3_start',iturn3_start,' iturn3_end',iturn3_end,
626 & ' iturn4_start',iturn4_start,' iturn4_end',iturn4_end,
627 & ' ivec_start',ivec_start,' ivec_end',ivec_end,
628 & ' iset_start',iset_start,' iset_end',iset_end,
629 & ' idihconstr_start',idihconstr_start,' idihconstr_end',
631 write (*,*) 'Processor:',fg_rank,myrank,' igrad_start',
632 & igrad_start,' igrad_end',igrad_end,' ngrad_start',ngrad_start,
633 & ' ngrad_end',ngrad_end
634 do i=igrad_start,igrad_end
635 write(*,*) 'Processor:',fg_rank,myrank,i,
636 & jgrad_start(i),jgrad_end(i)
639 if (nfgtasks.gt.1) then
640 call MPI_Allgather(ivec_start,1,MPI_INTEGER,ivec_displ(0),1,
641 & MPI_INTEGER,FG_COMM1,IERROR)
642 iaux=ivec_end-ivec_start+1
643 call MPI_Allgather(iaux,1,MPI_INTEGER,ivec_count(0),1,
644 & MPI_INTEGER,FG_COMM1,IERROR)
645 call MPI_Allgather(iset_start-2,1,MPI_INTEGER,iset_displ(0),1,
646 & MPI_INTEGER,FG_COMM,IERROR)
647 iaux=iset_end-iset_start+1
648 call MPI_Allgather(iaux,1,MPI_INTEGER,iset_count(0),1,
649 & MPI_INTEGER,FG_COMM,IERROR)
650 call MPI_Allgather(ibond_start,1,MPI_INTEGER,ibond_displ(0),1,
651 & MPI_INTEGER,FG_COMM,IERROR)
652 iaux=ibond_end-ibond_start+1
653 call MPI_Allgather(iaux,1,MPI_INTEGER,ibond_count(0),1,
654 & MPI_INTEGER,FG_COMM,IERROR)
655 call MPI_Allgather(ithet_start,1,MPI_INTEGER,ithet_displ(0),1,
656 & MPI_INTEGER,FG_COMM,IERROR)
657 iaux=ithet_end-ithet_start+1
658 call MPI_Allgather(iaux,1,MPI_INTEGER,ithet_count(0),1,
659 & MPI_INTEGER,FG_COMM,IERROR)
660 call MPI_Allgather(iphi_start,1,MPI_INTEGER,iphi_displ(0),1,
661 & MPI_INTEGER,FG_COMM,IERROR)
662 iaux=iphi_end-iphi_start+1
663 call MPI_Allgather(iaux,1,MPI_INTEGER,iphi_count(0),1,
664 & MPI_INTEGER,FG_COMM,IERROR)
665 call MPI_Allgather(iphi1_start,1,MPI_INTEGER,iphi1_displ(0),1,
666 & MPI_INTEGER,FG_COMM,IERROR)
667 iaux=iphi1_end-iphi1_start+1
668 call MPI_Allgather(iaux,1,MPI_INTEGER,iphi1_count(0),1,
669 & MPI_INTEGER,FG_COMM,IERROR)
676 call MPI_Allgather(iturn3_start,1,MPI_INTEGER,
677 & iturn3_start_all(0),1,MPI_INTEGER,FG_COMM,IERROR)
678 call MPI_Allgather(iturn4_start,1,MPI_INTEGER,
679 & iturn4_start_all(0),1,MPI_INTEGER,FG_COMM,IERROR)
680 call MPI_Allgather(iturn3_end,1,MPI_INTEGER,
681 & iturn3_end_all(0),1,MPI_INTEGER,FG_COMM,IERROR)
682 call MPI_Allgather(iturn4_end,1,MPI_INTEGER,
683 & iturn4_end_all(0),1,MPI_INTEGER,FG_COMM,IERROR)
684 call MPI_Allgather(iatel_s,1,MPI_INTEGER,
685 & iatel_s_all(0),1,MPI_INTEGER,FG_COMM,IERROR)
686 call MPI_Allgather(iatel_e,1,MPI_INTEGER,
687 & iatel_e_all(0),1,MPI_INTEGER,FG_COMM,IERROR)
688 call MPI_Allgather(ielstart(1),maxres,MPI_INTEGER,
689 & ielstart_all(1,0),maxres,MPI_INTEGER,FG_COMM,IERROR)
690 call MPI_Allgather(ielend(1),maxres,MPI_INTEGER,
691 & ielend_all(1,0),maxres,MPI_INTEGER,FG_COMM,IERROR)
693 write (iout,*) "iatel_s_all",(iatel_s_all(i),i=0,nfgtasks)
694 write (iout,*) "iatel_e_all",(iatel_e_all(i),i=0,nfgtasks)
695 write (iout,*) "iturn3_start_all",
696 & (iturn3_start_all(i),i=0,nfgtasks-1)
697 write (iout,*) "iturn3_end_all",
698 & (iturn3_end_all(i),i=0,nfgtasks-1)
699 write (iout,*) "iturn4_start_all",
700 & (iturn4_start_all(i),i=0,nfgtasks-1)
701 write (iout,*) "iturn4_end_all",
702 & (iturn4_end_all(i),i=0,nfgtasks-1)
703 write (iout,*) "The ielstart_all array"
705 write (iout,'(20i4)') i,(ielstart_all(i,j),j=0,nfgtasks-1)
707 write (iout,*) "The ielend_all array"
709 write (iout,'(20i4)') i,(ielend_all(i,j),j=0,nfgtasks-1)
715 itask_cont_from(0)=fg_rank
716 itask_cont_to(0)=fg_rank
718 do ii=iturn3_start,iturn3_end
719 call add_int(ii,ii+2,iturn3_sent(1,ii),
720 & ntask_cont_to,itask_cont_to,flag)
722 do ii=iturn4_start,iturn4_end
723 call add_int(ii,ii+3,iturn4_sent(1,ii),
724 & ntask_cont_to,itask_cont_to,flag)
726 do ii=iturn3_start,iturn3_end
727 call add_int_from(ii,ii+2,ntask_cont_from,itask_cont_from)
729 do ii=iturn4_start,iturn4_end
730 call add_int_from(ii,ii+3,ntask_cont_from,itask_cont_from)
733 write (iout,*) "After turn3 ntask_cont_from",ntask_cont_from,
734 & " ntask_cont_to",ntask_cont_to
735 write (iout,*) "itask_cont_from",
736 & (itask_cont_from(i),i=1,ntask_cont_from)
737 write (iout,*) "itask_cont_to",
738 & (itask_cont_to(i),i=1,ntask_cont_to)
741 c write (iout,*) "Loop forward"
744 c write (iout,*) "from loop i=",i
746 do j=ielstart(i),ielend(i)
747 call add_int_from(i,j,ntask_cont_from,itask_cont_from)
750 c write (iout,*) "Loop backward iatel_e-1",iatel_e-1,
751 c & " iatel_e",iatel_e
755 c write (iout,*) "i",i," ielstart",ielstart(i),
756 c & " ielend",ielend(i)
759 do j=ielstart(i),ielend(i)
760 call add_int(i,j,iint_sent(1,j,nat_sent+1),ntask_cont_to,
761 & itask_cont_to,flag)
769 write (iout,*)"After longrange ntask_cont_from",ntask_cont_from,
770 & " ntask_cont_to",ntask_cont_to
771 write (iout,*) "itask_cont_from",
772 & (itask_cont_from(i),i=1,ntask_cont_from)
773 write (iout,*) "itask_cont_to",
774 & (itask_cont_to(i),i=1,ntask_cont_to)
776 write (iout,*) "iint_sent"
779 write (iout,'(20i4)') ii,(j,(iint_sent(k,j,i),k=1,4),
780 & j=ielstart(ii),ielend(ii))
782 write (iout,*) "iturn3_sent iturn3_start",iturn3_start,
783 & " iturn3_end",iturn3_end
784 write (iout,'(20i4)') (i,(iturn3_sent(j,i),j=1,4),
785 & i=iturn3_start,iturn3_end)
786 write (iout,*) "iturn4_sent iturn4_start",iturn4_start,
787 & " iturn4_end",iturn4_end
788 write (iout,'(20i4)') (i,(iturn4_sent(j,i),j=1,4),
789 & i=iturn4_start,iturn4_end)
792 call MPI_Gather(ntask_cont_from,1,MPI_INTEGER,
793 & ntask_cont_from_all,1,MPI_INTEGER,king,FG_COMM,IERR)
794 c write (iout,*) "Gather ntask_cont_from ended"
796 call MPI_Gather(itask_cont_from(0),max_fg_procs,MPI_INTEGER,
797 & itask_cont_from_all(0,0),max_fg_procs,MPI_INTEGER,king,
799 c write (iout,*) "Gather itask_cont_from ended"
801 call MPI_Gather(ntask_cont_to,1,MPI_INTEGER,ntask_cont_to_all,
802 & 1,MPI_INTEGER,king,FG_COMM,IERR)
803 c write (iout,*) "Gather ntask_cont_to ended"
805 call MPI_Gather(itask_cont_to,max_fg_procs,MPI_INTEGER,
806 & itask_cont_to_all,max_fg_procs,MPI_INTEGER,king,FG_COMM,IERR)
807 c write (iout,*) "Gather itask_cont_to ended"
809 if (fg_rank.eq.king) then
810 write (iout,*)"Contact receive task map (proc, #tasks, tasks)"
812 write (iout,'(20i4)') i,ntask_cont_from_all(i),
813 & (itask_cont_from_all(j,i),j=1,ntask_cont_from_all(i))
817 write (iout,*) "Contact send task map (proc, #tasks, tasks)"
819 write (iout,'(20i4)') i,ntask_cont_to_all(i),
820 & (itask_cont_to_all(j,i),j=1,ntask_cont_to_all(i))
824 C Check if every send will have a matching receive
828 ncheck_to=ncheck_to+ntask_cont_to_all(i)
829 ncheck_from=ncheck_from+ntask_cont_from_all(i)
831 write (iout,*) "Control sums",ncheck_from,ncheck_to
832 if (ncheck_from.ne.ncheck_to) then
833 write (iout,*) "Error: #receive differs from #send."
834 write (iout,*) "Terminating program...!"
840 do j=1,ntask_cont_to_all(i)
841 ii=itask_cont_to_all(j,i)
842 do k=1,ntask_cont_from_all(ii)
843 if (itask_cont_from_all(k,ii).eq.i) then
844 if(lprint)write(iout,*)"Matching send/receive",i,ii
848 if (k.eq.ntask_cont_from_all(ii)+1) then
850 write (iout,*) "Error: send by",j," to",ii,
851 & " would have no matching receive"
857 write (iout,*) "Unmatched sends; terminating program"
861 call MPI_Bcast(flag,1,MPI_LOGICAL,king,FG_COMM,IERROR)
862 c write (iout,*) "flag broadcast ended flag=",flag
865 call MPI_Finalize(IERROR)
866 stop "Error in INIT_INT_TABLE: unmatched send/receive."
868 call MPI_Comm_group(FG_COMM,fg_group,IERR)
869 c write (iout,*) "MPI_Comm_group ended"
871 call MPI_Group_incl(fg_group,ntask_cont_from+1,
872 & itask_cont_from(0),CONT_FROM_GROUP,IERR)
873 call MPI_Group_incl(fg_group,ntask_cont_to+1,itask_cont_to(0),
874 & CONT_TO_GROUP,IERR)
877 iaux=4*(ielend(ii)-ielstart(ii)+1)
878 call MPI_Group_translate_ranks(fg_group,iaux,
879 & iint_sent(1,ielstart(ii),i),CONT_TO_GROUP,
880 & iint_sent_local(1,ielstart(ii),i),IERR )
881 c write (iout,*) "Ranks translated i=",i
884 iaux=4*(iturn3_end-iturn3_start+1)
885 call MPI_Group_translate_ranks(fg_group,iaux,
886 & iturn3_sent(1,iturn3_start),CONT_TO_GROUP,
887 & iturn3_sent_local(1,iturn3_start),IERR)
888 iaux=4*(iturn4_end-iturn4_start+1)
889 call MPI_Group_translate_ranks(fg_group,iaux,
890 & iturn4_sent(1,iturn4_start),CONT_TO_GROUP,
891 & iturn4_sent_local(1,iturn4_start),IERR)
893 write (iout,*) "iint_sent_local"
896 write (iout,'(20i4)') ii,(j,(iint_sent_local(k,j,i),k=1,4),
897 & j=ielstart(ii),ielend(ii))
900 write (iout,*) "iturn3_sent_local iturn3_start",iturn3_start,
901 & " iturn3_end",iturn3_end
902 write (iout,'(20i4)') (i,(iturn3_sent_local(j,i),j=1,4),
903 & i=iturn3_start,iturn3_end)
904 write (iout,*) "iturn4_sent_local iturn4_start",iturn4_start,
905 & " iturn4_end",iturn4_end
906 write (iout,'(20i4)') (i,(iturn4_sent_local(j,i),j=1,4),
907 & i=iturn4_start,iturn4_end)
910 call MPI_Group_free(fg_group,ierr)
911 call MPI_Group_free(cont_from_group,ierr)
912 call MPI_Group_free(cont_to_group,ierr)
913 call MPI_Type_contiguous(3,MPI_DOUBLE_PRECISION,MPI_UYZ,IERROR)
914 call MPI_Type_commit(MPI_UYZ,IERROR)
915 call MPI_Type_contiguous(18,MPI_DOUBLE_PRECISION,MPI_UYZGRAD,
917 call MPI_Type_commit(MPI_UYZGRAD,IERROR)
918 call MPI_Type_contiguous(2,MPI_DOUBLE_PRECISION,MPI_MU,IERROR)
919 call MPI_Type_commit(MPI_MU,IERROR)
920 call MPI_Type_contiguous(4,MPI_DOUBLE_PRECISION,MPI_MAT1,IERROR)
921 call MPI_Type_commit(MPI_MAT1,IERROR)
922 call MPI_Type_contiguous(8,MPI_DOUBLE_PRECISION,MPI_MAT2,IERROR)
923 call MPI_Type_commit(MPI_MAT2,IERROR)
924 call MPI_Type_contiguous(6,MPI_DOUBLE_PRECISION,MPI_THET,IERROR)
925 call MPI_Type_commit(MPI_THET,IERROR)
926 call MPI_Type_contiguous(9,MPI_DOUBLE_PRECISION,MPI_GAM,IERROR)
927 call MPI_Type_commit(MPI_GAM,IERROR)
929 c 9/22/08 Derived types to send matrices which appear in correlation terms
931 if (ivec_count(i).eq.ivec_count(0)) then
937 do ind_typ=lentyp(0),lentyp(nfgtasks-1)
938 if (ind_typ.eq.0) then
948 c displs(i)=displs(i-1)+blocklengths(i-1)*maxres
951 c blocklengths(i)=blocklengths(i)*ichunk
953 c write (iout,*) "blocklengths and displs"
955 c write (iout,*) i,blocklengths(i),displs(i)
958 c call MPI_Type_indexed(4,blocklengths(1),displs(1),
959 c & MPI_DOUBLE_PRECISION,MPI_ROTAT1(ind_typ),IERROR)
960 c call MPI_Type_commit(MPI_ROTAT1(ind_typ),IERROR)
961 c write (iout,*) "MPI_ROTAT1",MPI_ROTAT1
967 c displs(i)=displs(i-1)+blocklengths(i-1)*maxres
970 c blocklengths(i)=blocklengths(i)*ichunk
972 c write (iout,*) "blocklengths and displs"
974 c write (iout,*) i,blocklengths(i),displs(i)
977 c call MPI_Type_indexed(4,blocklengths(1),displs(1),
978 c & MPI_DOUBLE_PRECISION,MPI_ROTAT2(ind_typ),IERROR)
979 c call MPI_Type_commit(MPI_ROTAT2(ind_typ),IERROR)
980 c write (iout,*) "MPI_ROTAT2",MPI_ROTAT2
986 displs(i)=displs(i-1)+blocklengths(i-1)*maxres
989 blocklengths(i)=blocklengths(i)*ichunk
991 call MPI_Type_indexed(8,blocklengths,displs,
992 & MPI_DOUBLE_PRECISION,MPI_PRECOMP11(ind_typ),IERROR)
993 call MPI_Type_commit(MPI_PRECOMP11(ind_typ),IERROR)
999 displs(i)=displs(i-1)+blocklengths(i-1)*maxres
1002 blocklengths(i)=blocklengths(i)*ichunk
1004 call MPI_Type_indexed(8,blocklengths,displs,
1005 & MPI_DOUBLE_PRECISION,MPI_PRECOMP12(ind_typ),IERROR)
1006 call MPI_Type_commit(MPI_PRECOMP12(ind_typ),IERROR)
1012 displs(i)=displs(i-1)+blocklengths(i-1)*maxres
1015 blocklengths(i)=blocklengths(i)*ichunk
1017 call MPI_Type_indexed(6,blocklengths,displs,
1018 & MPI_DOUBLE_PRECISION,MPI_PRECOMP22(ind_typ),IERROR)
1019 call MPI_Type_commit(MPI_PRECOMP22(ind_typ),IERROR)
1025 displs(i)=displs(i-1)+blocklengths(i-1)*maxres
1028 blocklengths(i)=blocklengths(i)*ichunk
1030 call MPI_Type_indexed(2,blocklengths,displs,
1031 & MPI_DOUBLE_PRECISION,MPI_PRECOMP23(ind_typ),IERROR)
1032 call MPI_Type_commit(MPI_PRECOMP23(ind_typ),IERROR)
1038 displs(i)=displs(i-1)+blocklengths(i-1)*maxres
1041 blocklengths(i)=blocklengths(i)*ichunk
1043 call MPI_Type_indexed(4,blocklengths,displs,
1044 & MPI_DOUBLE_PRECISION,MPI_ROTAT_OLD(ind_typ),IERROR)
1045 call MPI_Type_commit(MPI_ROTAT_OLD(ind_typ),IERROR)
1049 iint_start=ivec_start+1
1052 iint_count(i)=ivec_count(i)
1053 iint_displ(i)=ivec_displ(i)
1054 ivec_displ(i)=ivec_displ(i)-1
1055 iset_displ(i)=iset_displ(i)-1
1056 ithet_displ(i)=ithet_displ(i)-1
1057 iphi_displ(i)=iphi_displ(i)-1
1058 iphi1_displ(i)=iphi1_displ(i)-1
1059 ibond_displ(i)=ibond_displ(i)-1
1061 if (nfgtasks.gt.1 .and. fg_rank.eq.king
1062 & .and. (me.eq.0 .or. .not. out1file)) then
1063 write (iout,*) "IVEC_DISPL, IVEC_COUNT, ISET_START, ISET_COUNT"
1065 write (iout,*) i,ivec_displ(i),ivec_count(i),iset_displ(i),
1068 write (iout,*) "iphi_start",iphi_start," iphi_end",iphi_end,
1069 & " iphi1_start",iphi1_start," iphi1_end",iphi1_end
1070 write (iout,*)"IPHI_COUNT, IPHI_DISPL, IPHI1_COUNT, IPHI1_DISPL"
1072 write (iout,*) i,iphi_count(i),iphi_displ(i),iphi1_count(i),
1075 write(iout,'(i10,a,i10,a,i10,a/a,i3,a)') n_sc_int_tot,' SC-SC ',
1076 & nele_int_tot,' electrostatic and ',nscp_int_tot,
1077 & ' SC-p interactions','were distributed among',nfgtasks,
1078 & ' fine-grain processors.'
1094 idihconstr_end=ndih_constr
1095 iphid_start=iphi_start
1096 iphid_end=iphi_end-1
1113 c---------------------------------------------------------------------------
1114 subroutine add_int(ii,jj,itask,ntask_cont_to,itask_cont_to,flag)
1116 include "DIMENSIONS"
1117 include "COMMON.INTERACT"
1118 include "COMMON.SETUP"
1119 include "COMMON.IOUNITS"
1120 integer ii,jj,itask(4),ntask_cont_to,
1121 &itask_cont_to(0:max_fg_procs-1)
1123 integer iturn3_start_all,iturn3_end_all,iturn4_start_all,
1124 & iturn4_end_all,iatel_s_all,iatel_e_all,ielstart_all,ielend_all
1125 common /przechowalnia/ iturn3_start_all(0:max_fg_procs),
1126 & iturn3_end_all(0:max_fg_procs),iturn4_start_all(0:max_fg_procs),
1127 & iturn4_end_all(0:max_fg_procs),iatel_s_all(0:max_fg_procs),
1128 &iatel_e_all(0:max_fg_procs),ielstart_all(maxres,0:max_fg_procs-1),
1129 & ielend_all(maxres,0:max_fg_procs-1)
1130 integer iproc,isent,k,l
1131 c Determines whether to send interaction ii,jj to other processors; a given
1132 c interaction can be sent to at most 2 processors.
1133 c Sets flag=.true. if interaction ii,jj needs to be sent to at least
1134 c one processor, otherwise flag is unchanged from the input value.
1140 c write (iout,*) "ii",ii," jj",jj
1141 c Loop over processors to check if anybody could need interaction ii,jj
1142 do iproc=0,fg_rank-1
1143 c Check if the interaction matches any turn3 at iproc
1144 do k=iturn3_start_all(iproc),iturn3_end_all(iproc)
1146 if (k.eq.ii-1 .and. l.eq.jj-1 .or. k.eq.ii-1 .and. l.eq.jj+1
1147 & .or. k.eq.ii+1 .and. l.eq.jj+1 .or. k.eq.ii+1 .and. l.eq.jj-1)
1149 c write (iout,*) "turn3 to iproc",iproc," ij",ii,jj,"kl",k,l
1152 if (iproc.ne.itask(1).and.iproc.ne.itask(2)
1153 & .and.iproc.ne.itask(3).and.iproc.ne.itask(4)) then
1156 call add_task(iproc,ntask_cont_to,itask_cont_to)
1160 C Check if the interaction matches any turn4 at iproc
1161 do k=iturn4_start_all(iproc),iturn4_end_all(iproc)
1163 if (k.eq.ii-1 .and. l.eq.jj-1 .or. k.eq.ii-1 .and. l.eq.jj+1
1164 & .or. k.eq.ii+1 .and. l.eq.jj+1 .or. k.eq.ii+1 .and. l.eq.jj-1)
1166 c write (iout,*) "turn3 to iproc",iproc," ij",ii,jj," kl",k,l
1169 if (iproc.ne.itask(1).and.iproc.ne.itask(2)
1170 & .and.iproc.ne.itask(3).and.iproc.ne.itask(4)) then
1173 call add_task(iproc,ntask_cont_to,itask_cont_to)
1177 if (iatel_s_all(iproc).gt.0 .and. iatel_e_all(iproc).gt.0 .and.
1178 & iatel_s_all(iproc).le.ii-1 .and. iatel_e_all(iproc).ge.ii-1)then
1179 if (ielstart_all(ii-1,iproc).le.jj-1.and.
1180 & ielend_all(ii-1,iproc).ge.jj-1) then
1182 if (iproc.ne.itask(1).and.iproc.ne.itask(2)
1183 & .and.iproc.ne.itask(3).and.iproc.ne.itask(4)) then
1186 call add_task(iproc,ntask_cont_to,itask_cont_to)
1189 if (ielstart_all(ii-1,iproc).le.jj+1.and.
1190 & ielend_all(ii-1,iproc).ge.jj+1) then
1192 if (iproc.ne.itask(1).and.iproc.ne.itask(2)
1193 & .and.iproc.ne.itask(3).and.iproc.ne.itask(4)) then
1196 call add_task(iproc,ntask_cont_to,itask_cont_to)
1203 c---------------------------------------------------------------------------
1204 subroutine add_int_from(ii,jj,ntask_cont_from,itask_cont_from)
1206 include "DIMENSIONS"
1207 include "COMMON.INTERACT"
1208 include "COMMON.SETUP"
1209 include "COMMON.IOUNITS"
1210 integer ii,jj,itask(2),ntask_cont_from,
1211 & itask_cont_from(0:max_fg_procs-1)
1213 integer iturn3_start_all,iturn3_end_all,iturn4_start_all,
1214 & iturn4_end_all,iatel_s_all,iatel_e_all,ielstart_all,ielend_all
1215 common /przechowalnia/ iturn3_start_all(0:max_fg_procs),
1216 & iturn3_end_all(0:max_fg_procs),iturn4_start_all(0:max_fg_procs),
1217 & iturn4_end_all(0:max_fg_procs),iatel_s_all(0:max_fg_procs),
1218 &iatel_e_all(0:max_fg_procs),ielstart_all(maxres,0:max_fg_procs-1),
1219 & ielend_all(maxres,0:max_fg_procs-1)
1221 do iproc=fg_rank+1,nfgtasks-1
1222 do k=iturn3_start_all(iproc),iturn3_end_all(iproc)
1224 if (k.eq.ii+1 .and. l.eq.jj+1 .or. k.eq.ii+1.and.l.eq.jj-1
1225 & .or. k.eq.ii-1 .and. l.eq.jj-1 .or. k.eq.ii-1 .and. l.eq.jj+1)
1227 c write (iout,*)"turn3 from iproc",iproc," ij",ii,jj," kl",k,l
1228 call add_task(iproc,ntask_cont_from,itask_cont_from)
1231 do k=iturn4_start_all(iproc),iturn4_end_all(iproc)
1233 if (k.eq.ii+1 .and. l.eq.jj+1 .or. k.eq.ii+1.and.l.eq.jj-1
1234 & .or. k.eq.ii-1 .and. l.eq.jj-1 .or. k.eq.ii-1 .and. l.eq.jj+1)
1236 c write (iout,*)"turn4 from iproc",iproc," ij",ii,jj," kl",k,l
1237 call add_task(iproc,ntask_cont_from,itask_cont_from)
1240 if (iatel_s_all(iproc).gt.0 .and. iatel_e_all(iproc).gt.0) then
1241 if (ii+1.ge.iatel_s_all(iproc).and.ii+1.le.iatel_e_all(iproc))
1243 if (jj+1.ge.ielstart_all(ii+1,iproc).and.
1244 & jj+1.le.ielend_all(ii+1,iproc)) then
1245 call add_task(iproc,ntask_cont_from,itask_cont_from)
1247 if (jj-1.ge.ielstart_all(ii+1,iproc).and.
1248 & jj-1.le.ielend_all(ii+1,iproc)) then
1249 call add_task(iproc,ntask_cont_from,itask_cont_from)
1252 if (ii-1.ge.iatel_s_all(iproc).and.ii-1.le.iatel_e_all(iproc))
1254 if (jj-1.ge.ielstart_all(ii-1,iproc).and.
1255 & jj-1.le.ielend_all(ii-1,iproc)) then
1256 call add_task(iproc,ntask_cont_from,itask_cont_from)
1258 if (jj+1.ge.ielstart_all(ii-1,iproc).and.
1259 & jj+1.le.ielend_all(ii-1,iproc)) then
1260 call add_task(iproc,ntask_cont_from,itask_cont_from)
1267 c---------------------------------------------------------------------------
1268 subroutine add_task(iproc,ntask_cont,itask_cont)
1270 include "DIMENSIONS"
1271 integer iproc,ntask_cont,itask_cont(0:max_fg_procs-1)
1274 if (itask_cont(ii).eq.iproc) return
1276 ntask_cont=ntask_cont+1
1277 itask_cont(ntask_cont)=iproc
1280 c---------------------------------------------------------------------------
1281 subroutine int_bounds(total_ints,lower_bound,upper_bound)
1282 implicit real*8 (a-h,o-z)
1283 include 'DIMENSIONS'
1285 include 'COMMON.SETUP'
1286 integer total_ints,lower_bound,upper_bound
1287 integer int4proc(0:max_fg_procs),sint4proc(0:max_fg_procs)
1288 nint=total_ints/nfgtasks
1292 nexcess=total_ints-nint*nfgtasks
1294 int4proc(nfgtasks-i)=int4proc(nfgtasks-i)+1
1298 lower_bound=lower_bound+int4proc(i)
1300 upper_bound=lower_bound+int4proc(fg_rank)
1301 lower_bound=lower_bound+1
1304 c---------------------------------------------------------------------------
1305 subroutine int_bounds1(total_ints,lower_bound,upper_bound)
1306 implicit real*8 (a-h,o-z)
1307 include 'DIMENSIONS'
1309 include 'COMMON.SETUP'
1310 integer total_ints,lower_bound,upper_bound
1311 integer int4proc(0:max_fg_procs),sint4proc(0:max_fg_procs)
1312 nint=total_ints/nfgtasks1
1316 nexcess=total_ints-nint*nfgtasks1
1318 int4proc(nfgtasks1-i)=int4proc(nfgtasks1-i)+1
1322 lower_bound=lower_bound+int4proc(i)
1324 upper_bound=lower_bound+int4proc(fg_rank1)
1325 lower_bound=lower_bound+1
1328 c---------------------------------------------------------------------------
1329 subroutine int_partition(int_index,lower_index,upper_index,atom,
1330 & at_start,at_end,first_atom,last_atom,int_gr,jat_start,jat_end,*)
1331 implicit real*8 (a-h,o-z)
1332 include 'DIMENSIONS'
1333 include 'COMMON.IOUNITS'
1334 integer int_index,lower_index,upper_index,atom,at_start,at_end,
1335 & first_atom,last_atom,int_gr,jat_start,jat_end
1338 if (lprn) write (iout,*) 'int_index=',int_index
1339 int_index_old=int_index
1340 int_index=int_index+last_atom-first_atom+1
1342 & write (iout,*) 'int_index=',int_index,
1343 & ' int_index_old',int_index_old,
1344 & ' lower_index=',lower_index,
1345 & ' upper_index=',upper_index,
1346 & ' atom=',atom,' first_atom=',first_atom,
1347 & ' last_atom=',last_atom
1348 if (int_index.ge.lower_index) then
1350 if (at_start.eq.0) then
1352 jat_start=first_atom-1+lower_index-int_index_old
1354 jat_start=first_atom
1356 if (lprn) write (iout,*) 'jat_start',jat_start
1357 if (int_index.ge.upper_index) then
1359 jat_end=first_atom-1+upper_index-int_index_old
1364 if (lprn) write (iout,*) 'jat_end',jat_end
1369 c------------------------------------------------------------------------------
1370 subroutine hpb_partition
1371 implicit real*8 (a-h,o-z)
1372 include 'DIMENSIONS'
1376 include 'COMMON.SBRIDGE'
1377 include 'COMMON.IOUNITS'
1378 include 'COMMON.SETUP'
1380 call int_bounds(nhpb,link_start,link_end)
1381 write (iout,*) 'Processor',fg_rank,' CG group',kolor,
1382 & ' absolute rank',MyRank,
1383 & ' nhpb',nhpb,' link_start=',link_start,
1384 & ' link_end',link_end