2 !-----------------------------------------------------------------------------
10 use geometry, only:int_bounds
18 !-----------------------------------------------------------------------------
21 ! integer :: modecalc,iscode,indpdb,indback,indphi,iranconf,&
22 ! icheckgrad,iprint,i2ndstr,mucadyn,constr_dist,symetr
23 ! logical :: minim,refstr,pdbref,outpdb,outmol2,overlapsc,&
24 ! energy_dec,sideadd,lsecondary,read_cart,unres_pdb,&
25 ! vdisulf,searchsc,lmuca,dccart,extconf,out1file,&
26 ! gnorm_check,gradout,split_ene
27 !... minim = .true. means DO minimization.
28 !... energy_dec = .true. means print energy decomposition matrix
29 !-----------------------------------------------------------------------------
31 ! FOUND_NAN - set by calcf to stop sumsl via stopx
33 real(kind=8) :: STIME,BATIME,PREVTIM,RSTIME
34 !el real(kind=8) :: TIMLIM,SAFETY
35 !el real(kind=8) :: WALLTIME
41 real(kind=8) :: t_init
42 ! time_bcast,time_reduce,time_gather,&
43 ! time_sendrecv,time_barrier_e,time_barrier_g,time_scatter,&
46 ! time_lagrangian,time_cartgrad,&
47 ! time_sumgradient,time_intcartderiv,time_inttocart,time_intfcart,&
48 ! time_mat,time_fricmatmult,&
49 ! time_scatter_fmat,time_scatter_ginv,&
50 ! time_scatter_fmatmult,time_scatter_ginvmult,&
51 ! t_eshort,t_elong,t_etotal
52 !-----------------------------------------------------------------------------
54 !-----------------------------------------------------------------------------
56 ! integer,parameter :: MaxMoveType = 4
57 ! character(len=14),dimension(-1:MaxMoveType+1) :: MovTypID=(/'pool','chain regrow',&
58 ! character :: MovTypID(-1:MaxMoveType+1)=(/'pool','chain regrow',&
59 ! 'multi-bond','phi','theta','side chain','total'/)
60 ! Conversion from poises to molecular unit and the gas constant
61 !el real(kind=8) :: cPoise=2.9361d0, Rb=0.001986d0
62 !-----------------------------------------------------------------------------
63 ! common /przechowalnia/ subroutines: init_int_table,add_int,add_int_from
64 integer,dimension(:),allocatable :: iturn3_start_all,&
65 iturn3_end_all,iturn4_start_all,iturn4_end_all,iatel_s_all,&
66 iatel_e_all !(0:max_fg_procs)
67 integer,dimension(:,:),allocatable :: ielstart_all,&
68 ielend_all !(maxres,0:max_fg_procs-1)
70 ! common /przechowalnia/ subroutine: init_int_table
71 integer,dimension(:),allocatable :: ntask_cont_from_all,&
72 ntask_cont_to_all !(0:max_fg_procs-1)
73 integer,dimension(:,:),allocatable :: itask_cont_from_all,&
74 itask_cont_to_all !(0:max_fg_procs-1,0:max_fg_procs-1)
75 !-----------------------------------------------------------------------------
78 !-----------------------------------------------------------------------------
80 !-----------------------------------------------------------------------------
82 !-----------------------------------------------------------------------------
85 ! Define constants and zero out tables.
89 use MCM_data, only: MovTypID
90 ! implicit real*8 (a-h,o-z)
91 ! include 'DIMENSIONS'
98 !MS$ATTRIBUTES C :: proc_proc
101 ! include 'COMMON.IOUNITS'
102 ! include 'COMMON.CHAIN'
103 ! include 'COMMON.INTERACT'
104 ! include 'COMMON.GEO'
105 ! include 'COMMON.LOCAL'
106 ! include 'COMMON.TORSION'
107 ! include 'COMMON.FFIELD'
108 ! include 'COMMON.SBRIDGE'
109 ! include 'COMMON.MCM'
110 ! include 'COMMON.MINIM'
111 ! include 'COMMON.DERIV'
112 ! include 'COMMON.SPLITELE'
114 ! Common blocks from the diagonalization routines
115 !el integer :: IR,IW,IP,IJK,IPK,IDAF,NAV,IODA(400)
116 !el integer :: KDIAG,ICORFL,IXDR
117 !el COMMON /IOFILE/ IR,IW,IP,IJK,IPK,IDAF,NAV,IODA
118 !el COMMON /MACHSW/ KDIAG,ICORFL,IXDR
120 ! real*8 text1 /'initial_i'/
124 integer :: i,j,k,l,ichir1,ichir2,iblock,m,maxit
126 #if .not. defined(WHAM_RUN) && .not. defined(CLUSTER)
129 ! NaNQ initialization
133 idumm=proc_proc(rr,i)
134 #elif defined(WHAM_RUN)
143 allocate(MovTypID(-1:MaxMoveType+1))
144 MovTypID=(/'pool ','chain regrow ',&
145 'multi-bond ','phi ','theta ',&
146 'side chain ','total '/)
149 ! The following is just to define auxiliary variables used in angle conversion
151 pi=4.0D0*datan(1.0D0)
156 rad2deg=1.0D0/deg2rad
157 angmin=10.0D0*deg2rad
184 !rc for write_rmsbank1
186 !dr include secondary structure prediction bias
197 #if defined(WHAM_RUN) || defined(CLUSTER)
201 ! CSA I/O units (separated from others especially for Jooyoung)
212 icsa_bank_reminimized=38
215 !rc for ifc error 118
234 #if defined(WHAM_RUN) || defined(CLUSTER)
236 ! setting the mpi variables for WHAM
243 ! Set default weights of the energy terms.
245 wsc=1.0D0 ! in wham: wlong=1.0D0
254 ! print '(a,$)','Inside initialize'
255 ! call memmon_print_usage()
289 ! athet(j,i,ichir1,ichir2)=0.0D0
290 ! bthet(j,i,ichir1,ichir2)=0.0D0
310 ! gaussc(l,k,j,i)=0.0D0
318 ! do i=-maxtor,maxtor
320 !c write (iout,*) "TU DOCHODZE",i,itortyp(i)
322 ! do j=-maxtor,maxtor
324 ! v1(k,j,i,iblock)=0.0D0
325 ! v2(k,j,i,iblock)=0.0D0
331 ! do i=-maxtor,maxtor
332 ! do j=-maxtor,maxtor
333 ! do k=-maxtor,maxtor
335 ! v1c(1,l,i,j,k,iblock)=0.0D0
336 ! v1s(1,l,i,j,k,iblock)=0.0D0
337 ! v1c(2,l,i,j,k,iblock)=0.0D0
338 ! v1s(2,l,i,j,k,iblock)=0.0D0
342 ! v2c(m,l,i,j,k,iblock)=0.0D0
343 ! v2s(m,l,i,j,k,iblock)=0.0D0
355 ! Initialize the bridge arrays
374 ! Initialize variables used in minimization.
383 ! Initialize the variables responsible for the mode of gradient storage.
389 allocate(iww(max_eneW))
392 if (print_order(i).eq.j) then
393 iww(print_order(i))=j
401 #if defined(WHAM_RUN) || defined(CLUSTER)
404 ! allocate(ww0(max_eneW))
405 ! ww0 = reshape((/1.0d0,1.0d0,1.0d0,1.0d0,1.0d0,1.0d0,1.0d0,1.0d0,&
406 ! 1.0d0,1.0d0,1.0d0,1.0d0,1.0d0,1.0d0,1.0d0,1.0d0,0.4d0,1.0d0,&
407 ! 1.0d0,0.0d0,0.0/), shape(ww0))
410 ! Set timers and counters for the respective routines
430 ! Initialize constants used to split the energy into long- and short-range
436 nprint_ene=nprint_ene-1
439 end subroutine initialize
440 !-----------------------------------------------------------------------------
441 subroutine init_int_table
443 use geometry, only:int_bounds1
446 ! implicit real*8 (a-h,o-z)
447 ! include 'DIMENSIONS'
450 integer,dimension(15) :: blocklengths,displs
452 ! include 'COMMON.CONTROL'
453 ! include 'COMMON.SETUP'
454 ! include 'COMMON.CHAIN'
455 ! include 'COMMON.INTERACT'
456 ! include 'COMMON.LOCAL'
457 ! include 'COMMON.SBRIDGE'
458 ! include 'COMMON.TORCNSTR'
459 ! include 'COMMON.IOUNITS'
460 ! include 'COMMON.DERIV'
461 ! include 'COMMON.CONTACTS'
462 !el integer,dimension(0:nfgtasks) :: iturn3_start_all,iturn3_end_all,&
463 !el iturn4_start_all,iturn4_end_all,iatel_s_all,iatel_e_all !(0:max_fg_procs)
464 !el integer,dimension(nres,0:nfgtasks) :: ielstart_all,&
465 !el ielend_all !(maxres,0:max_fg_procs-1)
466 !el integer,dimension(0:nfgtasks-1) :: ntask_cont_from_all,&
467 !el ntask_cont_to_all !(0:max_fg_procs-1),
468 !el integer,dimension(0:nfgtasks-1,0:nfgtasks-1) :: itask_cont_from_all,&
469 !el itask_cont_to_all !(0:max_fg_procs-1,0:max_fg_procs-1)
471 !el common /przechowalnia/ iturn3_start_all,iturn3_end_all,&
472 !el iturn4_start_all,iturn4_end_all,iatel_s_all,iatel_e_all,&
473 !el ielstart_all,ielend_all,ntask_cont_from_all,itask_cont_from_all,&
474 !el ntask_cont_to_all,itask_cont_to_all
476 integer :: FG_GROUP,CONT_FROM_GROUP,CONT_TO_GROUP
477 logical :: scheck,lprint,flag
480 integer :: ind_scint=0,ind_scint_old,ii,jj,i,j,iint
483 integer :: my_sc_int(0:nfgtasks-1),my_ele_int(0:nfgtasks-1)
484 integer :: my_sc_intt(0:nfgtasks),my_ele_intt(0:nfgtasks)
485 integer :: n_sc_int_tot,my_sc_inde,my_sc_inds,ind_sctint,npept
486 integer :: nele_int_tot,my_ele_inds,my_ele_inde,ind_eleint_old,&
487 ind_eleint,ijunk,nele_int_tot_vdw,my_ele_inds_vdw,&
488 my_ele_inde_vdw,ind_eleint_vdw,ind_eleint_vdw_old,&
489 nscp_int_tot,my_scp_inds,my_scp_inde,ind_scpint,&
490 ind_scpint_old,nsumgrad,nlen,ngrad_start,ngrad_end,&
491 ierror,k,ierr,iaux,ncheck_to,ncheck_from,ind_typ,&
494 !el allocate(itask_cont_from(0:nfgtasks-1)) !(0:max_fg_procs-1)
495 !el allocate(itask_cont_to(0:nfgtasks-1)) !(0:max_fg_procs-1)
497 !... Determine the numbers of start and end SC-SC interaction
498 !... to deal with by current processor.
499 !write (iout,*) '******INIT_INT_TABLE nres=',nres,' nnt=',nnt,' nct=',nct
501 itask_cont_from(i)=fg_rank
502 itask_cont_to(i)=fg_rank
507 write (iout,*)'INIT_INT_TABLE nres=',nres,' nnt=',nnt,' nct=',nct
508 n_sc_int_tot=(nct-nnt+1)*(nct-nnt)/2-nss
509 call int_bounds(n_sc_int_tot,my_sc_inds,my_sc_inde)
510 !write (iout,*) 'INIT_INT_TABLE nres=',nres,' nnt=',nnt,' nct=',nct
512 write (iout,*) 'Processor',fg_rank,' CG group',kolor,&
513 ' absolute rank',MyRank,&
514 ' n_sc_int_tot',n_sc_int_tot,' my_sc_inds=',my_sc_inds,&
515 ' my_sc_inde',my_sc_inde
520 !el common /przechowalnia/
521 allocate(iturn3_start_all(0:nfgtasks))
522 allocate(iturn3_end_all(0:nfgtasks))
523 allocate(iturn4_start_all(0:nfgtasks))
524 allocate(iturn4_end_all(0:nfgtasks))
525 allocate(iatel_s_all(0:nfgtasks))
526 allocate(iatel_e_all(0:nfgtasks))
527 allocate(ielstart_all(nres,0:nfgtasks-1))
528 allocate(ielend_all(nres,0:nfgtasks-1))
530 allocate(ntask_cont_from_all(0:nfgtasks-1))
531 allocate(ntask_cont_to_all(0:nfgtasks-1))
532 allocate(itask_cont_from_all(0:nfgtasks-1,0:nfgtasks-1))
533 allocate(itask_cont_to_all(0:nfgtasks-1,0:nfgtasks-1))
536 do i=1,nres !el !maxres
550 !d write (iout,*) 'ns=',ns,' nss=',nss,' ihpb,jhpb',
551 !d & (ihpb(i),jhpb(i),i=1,nss)
556 if (ihpb(ii).eq.i+nres) then
563 !d write (iout,*) 'i=',i,' scheck=',scheck,' jj=',jj
567 ! write (iout,*) 'jj=i+1'
568 call int_partition(ind_scint,my_sc_inds,my_sc_inde,i,&
569 iatsc_s,iatsc_e,i+2,nct,nint_gr(i),istart(i,1),iend(i,1),*12)
575 else if (jj.eq.nct) then
577 ! write (iout,*) 'jj=nct'
578 call int_partition(ind_scint,my_sc_inds,my_sc_inde,i,&
579 iatsc_s,iatsc_e,i+1,nct-1,nint_gr(i),istart(i,1),iend(i,1),*12)
587 call int_partition(ind_scint,my_sc_inds,my_sc_inde,i,&
588 iatsc_s,iatsc_e,i+1,jj-1,nint_gr(i),istart(i,1),iend(i,1),*12)
590 call int_partition(ind_scint,my_sc_inds,my_sc_inde,i,&
591 iatsc_s,iatsc_e,jj+1,nct,nint_gr(i),istart(i,ii),iend(i,ii),*12)
602 call int_partition(ind_scint,my_sc_inds,my_sc_inde,i,&
603 iatsc_s,iatsc_e,i+1,nct,nint_gr(i),istart(i,1),iend(i,1),*12)
608 ind_scint=ind_scint+nct-i
612 ind_scint_old=ind_scint
620 if (iatsc_s.eq.0) iatsc_s=1
622 if (lprint) write (*,*) 'Processor',fg_rank,' CG Group',kolor,&
623 ' absolute rank',myrank,' iatsc_s=',iatsc_s,' iatsc_e=',iatsc_e
626 write (iout,'(a)') 'Interaction array:'
628 write (iout,'(i3,2(2x,2i3))') &
629 i,(istart(i,iint),iend(i,iint),iint=1,nint_gr(i))
632 ispp=4 !?? wham ispp=2
634 ! Now partition the electrostatic-interaction array
636 nele_int_tot=(npept-ispp)*(npept-ispp+1)/2
637 call int_bounds(nele_int_tot,my_ele_inds,my_ele_inde)
639 write (*,*) 'Processor',fg_rank,' CG group',kolor,&
640 ' absolute rank',MyRank,&
641 ' nele_int_tot',nele_int_tot,' my_ele_inds=',my_ele_inds,&
642 ' my_ele_inde',my_ele_inde
649 call int_partition(ind_eleint,my_ele_inds,my_ele_inde,i,&
650 iatel_s,iatel_e,i+ispp,nct-1,ijunk,ielstart(i),ielend(i),*13)
653 if (iatel_s.eq.0) iatel_s=1
654 nele_int_tot_vdw=(npept-2)*(npept-2+1)/2
655 ! write (iout,*) "nele_int_tot_vdw",nele_int_tot_vdw
656 call int_bounds(nele_int_tot_vdw,my_ele_inds_vdw,my_ele_inde_vdw)
657 ! write (iout,*) "my_ele_inds_vdw",my_ele_inds_vdw,
658 ! & " my_ele_inde_vdw",my_ele_inde_vdw
665 call int_partition(ind_eleint_vdw,my_ele_inds_vdw,&
667 iatel_s_vdw,iatel_e_vdw,i+2,nct-1,ijunk,ielstart_vdw(i),&
669 ! write (iout,*) i," ielstart_vdw",ielstart_vdw(i),
670 ! & " ielend_vdw",ielend_vdw(i)
672 if (iatel_s_vdw.eq.0) iatel_s_vdw=1
676 iatel_e=nct-5 ! ?? wham iatel_e=nct-3
678 ielstart(i)=i+4 ! ?? wham +2
683 do i=iatel_s_vdw,iatel_e_vdw
689 write (*,'(a)') 'Processor',fg_rank,' CG group',kolor,&
690 ' absolute rank',MyRank
691 write (iout,*) 'Electrostatic interaction array:'
693 write (iout,'(i3,2(2x,2i3))') i,ielstart(i),ielend(i)
698 ! Partition the SC-p interaction array
700 nscp_int_tot=(npept-iscp+1)*(npept-iscp+1)
701 call int_bounds(nscp_int_tot,my_scp_inds,my_scp_inde)
702 if (lprint) write (iout,*) 'Processor',fg_rank,' CG group',kolor,&
703 ' absolute rank',myrank,&
704 ' nscp_int_tot',nscp_int_tot,' my_scp_inds=',my_scp_inds,&
705 ' my_scp_inde',my_scp_inde
711 if (i.lt.nnt+iscp) then
712 !d write (iout,*) 'i.le.nnt+iscp'
713 call int_partition(ind_scpint,my_scp_inds,my_scp_inde,i,&
714 iatscp_s,iatscp_e,i+iscp,nct,nscp_gr(i),iscpstart(i,1),&
716 else if (i.gt.nct-iscp) then
717 !d write (iout,*) 'i.gt.nct-iscp'
718 call int_partition(ind_scpint,my_scp_inds,my_scp_inde,i,&
719 iatscp_s,iatscp_e,nnt,i-iscp,nscp_gr(i),iscpstart(i,1),&
722 call int_partition(ind_scpint,my_scp_inds,my_scp_inde,i,&
723 iatscp_s,iatscp_e,nnt,i-iscp,nscp_gr(i),iscpstart(i,1),&
726 call int_partition(ind_scpint,my_scp_inds,my_scp_inde,i,&
727 iatscp_s,iatscp_e,i+iscp,nct,nscp_gr(i),iscpstart(i,ii),&
736 if (i.lt.nnt+iscp) then
738 iscpstart(i,1)=i+iscp
740 elseif (i.gt.nct-iscp) then
748 iscpstart(i,2)=i+iscp
753 if (iatscp_s.eq.0) iatscp_s=1
755 write (iout,'(a)') 'SC-p interaction array:'
756 do i=iatscp_s,iatscp_e
757 write (iout,'(i3,2(2x,2i3))') &
758 i,(iscpstart(i,j),iscpend(i,j),j=1,nscp_gr(i))
761 ! Partition local interactions
763 call int_bounds(nres-2,loc_start,loc_end)
764 loc_start=loc_start+1
766 call int_bounds(nres-2,ithet_start,ithet_end)
767 ithet_start=ithet_start+2
768 ithet_end=ithet_end+2
769 call int_bounds(nct-nnt-2,iturn3_start,iturn3_end)
770 iturn3_start=iturn3_start+nnt
771 iphi_start=iturn3_start+2
772 iturn3_end=iturn3_end+nnt
773 iphi_end=iturn3_end+2
774 iturn3_start=iturn3_start-1
775 iturn3_end=iturn3_end-1
776 call int_bounds(nres-3,itau_start,itau_end)
777 itau_start=itau_start+3
779 call int_bounds(nres-3,iphi1_start,iphi1_end)
780 iphi1_start=iphi1_start+3
781 iphi1_end=iphi1_end+3
782 call int_bounds(nct-nnt-3,iturn4_start,iturn4_end)
783 iturn4_start=iturn4_start+nnt
784 iphid_start=iturn4_start+2
785 iturn4_end=iturn4_end+nnt
786 iphid_end=iturn4_end+2
787 iturn4_start=iturn4_start-1
788 iturn4_end=iturn4_end-1
789 call int_bounds(nres-2,ibond_start,ibond_end)
790 ibond_start=ibond_start+1
791 ibond_end=ibond_end+1
792 call int_bounds(nct-nnt,ibondp_start,ibondp_end)
793 ibondp_start=ibondp_start+nnt
794 ibondp_end=ibondp_end+nnt
795 call int_bounds1(nres-1,ivec_start,ivec_end)
796 ! print *,"Processor",myrank,fg_rank,fg_rank1,
797 ! & " ivec_start",ivec_start," ivec_end",ivec_end
798 iset_start=loc_start+2
800 call int_bounds(nres,ilip_start,ilip_end)
801 ilip_start=ilip_start
803 call int_bounds(nres-1,itube_start,itube_end)
804 itube_start=itube_start
806 if (ndih_constr.eq.0) then
810 call int_bounds(ndih_constr,idihconstr_start,idihconstr_end)
812 if (ntheta_constr.eq.0) then
817 (ntheta_constr,ithetaconstr_start,ithetaconstr_end)
820 ! nsumgrad=(nres-nnt)*(nres-nnt+1)/2
822 nsumgrad=(nres-nnt)*(nres-nnt+1)/2
824 call int_bounds(nsumgrad,ngrad_start,ngrad_end)
825 igrad_start=((2*nlen+1) &
826 -sqrt(float((2*nlen-1)**2-8*(ngrad_start-1))))/2
827 igrad_end=((2*nlen+1) &
828 -sqrt(float((2*nlen-1)**2-8*(ngrad_end-1))))/2
829 !el allocate(jgrad_start(igrad_start:igrad_end))
830 !el allocate(jgrad_end(igrad_start:igrad_end)) !(maxres)
831 jgrad_start(igrad_start)= &
832 ngrad_start-(2*nlen-igrad_start)*(igrad_start-1)/2 &
834 jgrad_end(igrad_start)=nres
835 if (igrad_end.gt.igrad_start) jgrad_start(igrad_end)=igrad_end+1
836 jgrad_end(igrad_end)=ngrad_end-(2*nlen-igrad_end)*(igrad_end-1)/2 &
838 do i=igrad_start+1,igrad_end-1
843 write (*,*) 'Processor:',fg_rank,' CG group',kolor,&
844 ' absolute rank',myrank,&
845 ' loc_start',loc_start,' loc_end',loc_end,&
846 ' ithet_start',ithet_start,' ithet_end',ithet_end,&
847 ' iphi_start',iphi_start,' iphi_end',iphi_end,&
848 ' iphid_start',iphid_start,' iphid_end',iphid_end,&
849 ' ibond_start',ibond_start,' ibond_end',ibond_end,&
850 ' ibondp_start',ibondp_start,' ibondp_end',ibondp_end,&
851 ' iturn3_start',iturn3_start,' iturn3_end',iturn3_end,&
852 ' iturn4_start',iturn4_start,' iturn4_end',iturn4_end,&
853 ' ivec_start',ivec_start,' ivec_end',ivec_end,&
854 ' iset_start',iset_start,' iset_end',iset_end,&
855 ' idihconstr_start',idihconstr_start,' idihconstr_end',&
857 write (*,*) 'Processor:',fg_rank,myrank,' igrad_start',&
858 igrad_start,' igrad_end',igrad_end,' ngrad_start',ngrad_start,&
859 ' ngrad_end',ngrad_end
860 do i=igrad_start,igrad_end
861 write(*,*) 'Processor:',fg_rank,myrank,i,&
862 jgrad_start(i),jgrad_end(i)
865 if (nfgtasks.gt.1) then
866 call MPI_Allgather(ivec_start,1,MPI_INTEGER,ivec_displ(0),1,&
867 MPI_INTEGER,FG_COMM1,IERROR)
868 iaux=ivec_end-ivec_start+1
869 call MPI_Allgather(iaux,1,MPI_INTEGER,ivec_count(0),1,&
870 MPI_INTEGER,FG_COMM1,IERROR)
871 call MPI_Allgather(iset_start-2,1,MPI_INTEGER,iset_displ(0),1,&
872 MPI_INTEGER,FG_COMM,IERROR)
873 iaux=iset_end-iset_start+1
874 call MPI_Allgather(iaux,1,MPI_INTEGER,iset_count(0),1,&
875 MPI_INTEGER,FG_COMM,IERROR)
876 call MPI_Allgather(ibond_start,1,MPI_INTEGER,ibond_displ(0),1,&
877 MPI_INTEGER,FG_COMM,IERROR)
878 iaux=ibond_end-ibond_start+1
879 call MPI_Allgather(iaux,1,MPI_INTEGER,ibond_count(0),1,&
880 MPI_INTEGER,FG_COMM,IERROR)
881 call MPI_Allgather(ithet_start,1,MPI_INTEGER,ithet_displ(0),1,&
882 MPI_INTEGER,FG_COMM,IERROR)
883 iaux=ithet_end-ithet_start+1
884 call MPI_Allgather(iaux,1,MPI_INTEGER,ithet_count(0),1,&
885 MPI_INTEGER,FG_COMM,IERROR)
886 call MPI_Allgather(iphi_start,1,MPI_INTEGER,iphi_displ(0),1,&
887 MPI_INTEGER,FG_COMM,IERROR)
888 iaux=iphi_end-iphi_start+1
889 call MPI_Allgather(iaux,1,MPI_INTEGER,iphi_count(0),1,&
890 MPI_INTEGER,FG_COMM,IERROR)
891 call MPI_Allgather(iphi1_start,1,MPI_INTEGER,iphi1_displ(0),1,&
892 MPI_INTEGER,FG_COMM,IERROR)
893 iaux=iphi1_end-iphi1_start+1
894 call MPI_Allgather(iaux,1,MPI_INTEGER,iphi1_count(0),1,&
895 MPI_INTEGER,FG_COMM,IERROR)
902 call MPI_Allgather(iturn3_start,1,MPI_INTEGER,&
903 iturn3_start_all(0),1,MPI_INTEGER,FG_COMM,IERROR)
904 call MPI_Allgather(iturn4_start,1,MPI_INTEGER,&
905 iturn4_start_all(0),1,MPI_INTEGER,FG_COMM,IERROR)
906 call MPI_Allgather(iturn3_end,1,MPI_INTEGER,&
907 iturn3_end_all(0),1,MPI_INTEGER,FG_COMM,IERROR)
908 call MPI_Allgather(iturn4_end,1,MPI_INTEGER,&
909 iturn4_end_all(0),1,MPI_INTEGER,FG_COMM,IERROR)
910 call MPI_Allgather(iatel_s,1,MPI_INTEGER,&
911 iatel_s_all(0),1,MPI_INTEGER,FG_COMM,IERROR)
912 call MPI_Allgather(iatel_e,1,MPI_INTEGER,&
913 iatel_e_all(0),1,MPI_INTEGER,FG_COMM,IERROR)
914 call MPI_Allgather(ielstart(1),nres,MPI_INTEGER,&
915 ielstart_all(1,0),nres,MPI_INTEGER,FG_COMM,IERROR)
916 call MPI_Allgather(ielend(1),nres,MPI_INTEGER,&
917 ielend_all(1,0),nres,MPI_INTEGER,FG_COMM,IERROR)
919 write (iout,*) "iatel_s_all",(iatel_s_all(i),i=0,nfgtasks)
920 write (iout,*) "iatel_e_all",(iatel_e_all(i),i=0,nfgtasks)
921 write (iout,*) "iturn3_start_all",&
922 (iturn3_start_all(i),i=0,nfgtasks-1)
923 write (iout,*) "iturn3_end_all",&
924 (iturn3_end_all(i),i=0,nfgtasks-1)
925 write (iout,*) "iturn4_start_all",&
926 (iturn4_start_all(i),i=0,nfgtasks-1)
927 write (iout,*) "iturn4_end_all",&
928 (iturn4_end_all(i),i=0,nfgtasks-1)
929 write (iout,*) "The ielstart_all array"
931 write (iout,'(20i4)') i,(ielstart_all(i,j),j=0,nfgtasks-1)
933 write (iout,*) "The ielend_all array"
935 write (iout,'(20i4)') i,(ielend_all(i,j),j=0,nfgtasks-1)
941 itask_cont_from(0)=fg_rank
942 itask_cont_to(0)=fg_rank
944 !el allocate(iturn3_sent(4,iturn3_start:iturn3_end))
945 !el allocate(iturn4_sent(4,iturn4_start:iturn4_end)) !(4,maxres)
946 do ii=iturn3_start,iturn3_end
947 call add_int(ii,ii+2,iturn3_sent(1,ii),&
948 ntask_cont_to,itask_cont_to,flag)
950 do ii=iturn4_start,iturn4_end
951 call add_int(ii,ii+3,iturn4_sent(1,ii),&
952 ntask_cont_to,itask_cont_to,flag)
954 do ii=iturn3_start,iturn3_end
955 call add_int_from(ii,ii+2,ntask_cont_from,itask_cont_from)
957 do ii=iturn4_start,iturn4_end
958 call add_int_from(ii,ii+3,ntask_cont_from,itask_cont_from)
961 write (iout,*) "After turn3 ntask_cont_from",ntask_cont_from,&
962 " ntask_cont_to",ntask_cont_to
963 write (iout,*) "itask_cont_from",&
964 (itask_cont_from(i),i=1,ntask_cont_from)
965 write (iout,*) "itask_cont_to",&
966 (itask_cont_to(i),i=1,ntask_cont_to)
969 ! write (iout,*) "Loop forward"
972 ! write (iout,*) "from loop i=",i
974 do j=ielstart(i),ielend(i)
975 call add_int_from(i,j,ntask_cont_from,itask_cont_from)
978 ! write (iout,*) "Loop backward iatel_e-1",iatel_e-1,
979 ! & " iatel_e",iatel_e
983 ! write (iout,*) "i",i," ielstart",ielstart(i),
984 ! & " ielend",ielend(i)
987 do j=ielstart(i),ielend(i)
988 call add_int(i,j,iint_sent(1,j,nat_sent+1),ntask_cont_to,&
997 write (iout,*)"After longrange ntask_cont_from",ntask_cont_from,&
998 " ntask_cont_to",ntask_cont_to
999 write (iout,*) "itask_cont_from",&
1000 (itask_cont_from(i),i=1,ntask_cont_from)
1001 write (iout,*) "itask_cont_to",&
1002 (itask_cont_to(i),i=1,ntask_cont_to)
1004 write (iout,*) "iint_sent"
1007 write (iout,'(20i4)') ii,(j,(iint_sent(k,j,i),k=1,4),&
1008 j=ielstart(ii),ielend(ii))
1010 write (iout,*) "iturn3_sent iturn3_start",iturn3_start,&
1011 " iturn3_end",iturn3_end
1012 write (iout,'(20i4)') (i,(iturn3_sent(j,i),j=1,4),&
1013 i=iturn3_start,iturn3_end)
1014 write (iout,*) "iturn4_sent iturn4_start",iturn4_start,&
1015 " iturn4_end",iturn4_end
1016 write (iout,'(20i4)') (i,(iturn4_sent(j,i),j=1,4),&
1017 i=iturn4_start,iturn4_end)
1020 call MPI_Gather(ntask_cont_from,1,MPI_INTEGER,&
1021 ntask_cont_from_all,1,MPI_INTEGER,king,FG_COMM,IERR)
1022 ! write (iout,*) "Gather ntask_cont_from ended"
1024 call MPI_Gather(itask_cont_from(0),nfgtasks,MPI_INTEGER,&
1025 itask_cont_from_all(0,0),nfgtasks,MPI_INTEGER,king,&
1027 ! write (iout,*) "Gather itask_cont_from ended"
1029 call MPI_Gather(ntask_cont_to,1,MPI_INTEGER,ntask_cont_to_all,&
1030 1,MPI_INTEGER,king,FG_COMM,IERR)
1031 ! write (iout,*) "Gather ntask_cont_to ended"
1033 call MPI_Gather(itask_cont_to,nfgtasks,MPI_INTEGER,&
1034 itask_cont_to_all,nfgtasks,MPI_INTEGER,king,FG_COMM,IERR)
1035 ! write (iout,*) "Gather itask_cont_to ended"
1037 if (fg_rank.eq.king) then
1038 write (iout,*)"Contact receive task map (proc, #tasks, tasks)"
1040 write (iout,'(20i4)') i,ntask_cont_from_all(i),&
1041 (itask_cont_from_all(j,i),j=1,ntask_cont_from_all(i))
1045 write (iout,*) "Contact send task map (proc, #tasks, tasks)"
1047 write (iout,'(20i4)') i,ntask_cont_to_all(i),&
1048 (itask_cont_to_all(j,i),j=1,ntask_cont_to_all(i))
1052 ! Check if every send will have a matching receive
1056 ncheck_to=ncheck_to+ntask_cont_to_all(i)
1057 ncheck_from=ncheck_from+ntask_cont_from_all(i)
1059 write (iout,*) "Control sums",ncheck_from,ncheck_to
1060 if (ncheck_from.ne.ncheck_to) then
1061 write (iout,*) "Error: #receive differs from #send."
1062 write (iout,*) "Terminating program...!"
1068 do j=1,ntask_cont_to_all(i)
1069 ii=itask_cont_to_all(j,i)
1070 do k=1,ntask_cont_from_all(ii)
1071 if (itask_cont_from_all(k,ii).eq.i) then
1072 if(lprint)write(iout,*)"Matching send/receive",i,ii
1076 if (k.eq.ntask_cont_from_all(ii)+1) then
1078 write (iout,*) "Error: send by",j," to",ii,&
1079 " would have no matching receive"
1085 write (iout,*) "Unmatched sends; terminating program"
1089 call MPI_Bcast(flag,1,MPI_LOGICAL,king,FG_COMM,IERROR)
1090 ! write (iout,*) "flag broadcast ended flag=",flag
1093 call MPI_Finalize(IERROR)
1094 stop "Error in INIT_INT_TABLE: unmatched send/receive."
1096 call MPI_Comm_group(FG_COMM,fg_group,IERR)
1097 ! write (iout,*) "MPI_Comm_group ended"
1099 call MPI_Group_incl(fg_group,ntask_cont_from+1,&
1100 itask_cont_from(0),CONT_FROM_GROUP,IERR)
1101 call MPI_Group_incl(fg_group,ntask_cont_to+1,itask_cont_to(0),&
1105 iaux=4*(ielend(ii)-ielstart(ii)+1)
1106 call MPI_Group_translate_ranks(fg_group,iaux,&
1107 iint_sent(1,ielstart(ii),i),CONT_TO_GROUP,&
1108 iint_sent_local(1,ielstart(ii),i),IERR )
1109 ! write (iout,*) "Ranks translated i=",i
1112 iaux=4*(iturn3_end-iturn3_start+1)
1113 call MPI_Group_translate_ranks(fg_group,iaux,&
1114 iturn3_sent(1,iturn3_start),CONT_TO_GROUP,&
1115 iturn3_sent_local(1,iturn3_start),IERR)
1116 iaux=4*(iturn4_end-iturn4_start+1)
1117 call MPI_Group_translate_ranks(fg_group,iaux,&
1118 iturn4_sent(1,iturn4_start),CONT_TO_GROUP,&
1119 iturn4_sent_local(1,iturn4_start),IERR)
1121 write (iout,*) "iint_sent_local"
1124 write (iout,'(20i4)') ii,(j,(iint_sent_local(k,j,i),k=1,4),&
1125 j=ielstart(ii),ielend(ii))
1128 write (iout,*) "iturn3_sent_local iturn3_start",iturn3_start,&
1129 " iturn3_end",iturn3_end
1130 write (iout,'(20i4)') (i,(iturn3_sent_local(j,i),j=1,4),&
1131 i=iturn3_start,iturn3_end)
1132 write (iout,*) "iturn4_sent_local iturn4_start",iturn4_start,&
1133 " iturn4_end",iturn4_end
1134 write (iout,'(20i4)') (i,(iturn4_sent_local(j,i),j=1,4),&
1135 i=iturn4_start,iturn4_end)
1138 call MPI_Group_free(fg_group,ierr)
1139 call MPI_Group_free(cont_from_group,ierr)
1140 call MPI_Group_free(cont_to_group,ierr)
1141 call MPI_Type_contiguous(3,MPI_DOUBLE_PRECISION,MPI_UYZ,IERROR)
1142 call MPI_Type_commit(MPI_UYZ,IERROR)
1143 call MPI_Type_contiguous(18,MPI_DOUBLE_PRECISION,MPI_UYZGRAD,&
1145 call MPI_Type_commit(MPI_UYZGRAD,IERROR)
1146 call MPI_Type_contiguous(2,MPI_DOUBLE_PRECISION,MPI_MU,IERROR)
1147 call MPI_Type_commit(MPI_MU,IERROR)
1148 call MPI_Type_contiguous(4,MPI_DOUBLE_PRECISION,MPI_MAT1,IERROR)
1149 call MPI_Type_commit(MPI_MAT1,IERROR)
1150 call MPI_Type_contiguous(8,MPI_DOUBLE_PRECISION,MPI_MAT2,IERROR)
1151 call MPI_Type_commit(MPI_MAT2,IERROR)
1152 call MPI_Type_contiguous(6,MPI_DOUBLE_PRECISION,MPI_THET,IERROR)
1153 call MPI_Type_commit(MPI_THET,IERROR)
1154 call MPI_Type_contiguous(9,MPI_DOUBLE_PRECISION,MPI_GAM,IERROR)
1155 call MPI_Type_commit(MPI_GAM,IERROR)
1157 !el allocate(lentyp(0:nfgtasks-1))
1159 ! 9/22/08 Derived types to send matrices which appear in correlation terms
1161 if (ivec_count(i).eq.ivec_count(0)) then
1167 do ind_typ=lentyp(0),lentyp(nfgtasks-1)
1168 if (ind_typ.eq.0) then
1169 ichunk=ivec_count(0)
1171 ichunk=ivec_count(1)
1178 ! displs(i)=displs(i-1)+blocklengths(i-1)*maxres
1181 ! blocklengths(i)=blocklengths(i)*ichunk
1183 ! write (iout,*) "blocklengths and displs"
1185 ! write (iout,*) i,blocklengths(i),displs(i)
1188 ! call MPI_Type_indexed(4,blocklengths(1),displs(1),
1189 ! & MPI_DOUBLE_PRECISION,MPI_ROTAT1(ind_typ),IERROR)
1190 ! call MPI_Type_commit(MPI_ROTAT1(ind_typ),IERROR)
1191 ! write (iout,*) "MPI_ROTAT1",MPI_ROTAT1
1197 ! displs(i)=displs(i-1)+blocklengths(i-1)*maxres
1200 ! blocklengths(i)=blocklengths(i)*ichunk
1202 ! write (iout,*) "blocklengths and displs"
1204 ! write (iout,*) i,blocklengths(i),displs(i)
1207 ! call MPI_Type_indexed(4,blocklengths(1),displs(1),
1208 ! & MPI_DOUBLE_PRECISION,MPI_ROTAT2(ind_typ),IERROR)
1209 ! call MPI_Type_commit(MPI_ROTAT2(ind_typ),IERROR)
1210 ! write (iout,*) "MPI_ROTAT2",MPI_ROTAT2
1216 displs(i)=displs(i-1)+blocklengths(i-1)*nres !maxres
1219 blocklengths(i)=blocklengths(i)*ichunk
1221 call MPI_Type_indexed(8,blocklengths,displs,&
1222 MPI_DOUBLE_PRECISION,MPI_PRECOMP11(ind_typ),IERROR)
1223 call MPI_Type_commit(MPI_PRECOMP11(ind_typ),IERROR)
1229 displs(i)=displs(i-1)+blocklengths(i-1)*nres !maxres
1232 blocklengths(i)=blocklengths(i)*ichunk
1234 call MPI_Type_indexed(8,blocklengths,displs,&
1235 MPI_DOUBLE_PRECISION,MPI_PRECOMP12(ind_typ),IERROR)
1236 call MPI_Type_commit(MPI_PRECOMP12(ind_typ),IERROR)
1242 displs(i)=displs(i-1)+blocklengths(i-1)*nres !maxres
1245 blocklengths(i)=blocklengths(i)*ichunk
1247 call MPI_Type_indexed(6,blocklengths,displs,&
1248 MPI_DOUBLE_PRECISION,MPI_PRECOMP22(ind_typ),IERROR)
1249 call MPI_Type_commit(MPI_PRECOMP22(ind_typ),IERROR)
1255 displs(i)=displs(i-1)+blocklengths(i-1)*nres !maxres
1258 blocklengths(i)=blocklengths(i)*ichunk
1260 call MPI_Type_indexed(2,blocklengths,displs,&
1261 MPI_DOUBLE_PRECISION,MPI_PRECOMP23(ind_typ),IERROR)
1262 call MPI_Type_commit(MPI_PRECOMP23(ind_typ),IERROR)
1268 displs(i)=displs(i-1)+blocklengths(i-1)*nres !maxres
1271 blocklengths(i)=blocklengths(i)*ichunk
1273 call MPI_Type_indexed(4,blocklengths,displs,&
1274 MPI_DOUBLE_PRECISION,MPI_ROTAT_OLD(ind_typ),IERROR)
1275 call MPI_Type_commit(MPI_ROTAT_OLD(ind_typ),IERROR)
1279 iint_start=ivec_start+1
1282 iint_count(i)=ivec_count(i)
1283 iint_displ(i)=ivec_displ(i)
1284 ivec_displ(i)=ivec_displ(i)-1
1285 iset_displ(i)=iset_displ(i)-1
1286 ithet_displ(i)=ithet_displ(i)-1
1287 iphi_displ(i)=iphi_displ(i)-1
1288 iphi1_displ(i)=iphi1_displ(i)-1
1289 ibond_displ(i)=ibond_displ(i)-1
1291 if (nfgtasks.gt.1 .and. fg_rank.eq.king &
1292 .and. (me.eq.0 .or. .not. out1file)) then
1293 write (iout,*) "IVEC_DISPL, IVEC_COUNT, ISET_START, ISET_COUNT"
1295 write (iout,*) i,ivec_displ(i),ivec_count(i),iset_displ(i),&
1298 write (iout,*) "iphi_start",iphi_start," iphi_end",iphi_end,&
1299 " iphi1_start",iphi1_start," iphi1_end",iphi1_end
1300 write (iout,*)"IPHI_COUNT, IPHI_DISPL, IPHI1_COUNT, IPHI1_DISPL"
1302 write (iout,*) i,iphi_count(i),iphi_displ(i),iphi1_count(i),&
1305 write(iout,'(i10,a,i10,a,i10,a/a,i3,a)') n_sc_int_tot,' SC-SC ',&
1306 nele_int_tot,' electrostatic and ',nscp_int_tot,&
1307 ' SC-p interactions','were distributed among',nfgtasks,&
1308 ' fine-grain processors.'
1324 idihconstr_end=ndih_constr
1325 ithetaconstr_start=1
1326 ithetaconstr_end=ntheta_constr
1327 iphid_start=iphi_start
1328 iphid_end=iphi_end-1
1346 !el common /przechowalnia/
1347 ! deallocate(iturn3_start_all)
1348 ! deallocate(iturn3_end_all)
1349 ! deallocate(iturn4_start_all)
1350 ! deallocate(iturn4_end_all)
1351 ! deallocate(iatel_s_all)
1352 ! deallocate(iatel_e_all)
1353 ! deallocate(ielstart_all)
1354 ! deallocate(ielend_all)
1356 ! deallocate(ntask_cont_from_all)
1357 ! deallocate(ntask_cont_to_all)
1358 ! deallocate(itask_cont_from_all)
1359 ! deallocate(itask_cont_to_all)
1362 end subroutine init_int_table
1364 !-----------------------------------------------------------------------------
1365 subroutine add_int(ii,jj,itask,ntask_cont_to,itask_cont_to,flag)
1368 ! include "DIMENSIONS"
1369 ! include "COMMON.INTERACT"
1370 ! include "COMMON.SETUP"
1371 ! include "COMMON.IOUNITS"
1372 integer :: ii,jj,ntask_cont_to
1373 integer,dimension(4) :: itask
1374 integer :: itask_cont_to(0:nfgtasks-1) !(0:max_fg_procs-1)
1376 !el integer,dimension(0:nfgtasks) :: iturn3_start_all,iturn3_end_all,iturn4_start_all,&
1377 !el iturn4_end_all,iatel_s_all,iatel_e_all !(0:max_fg_procs)
1378 !el integer,dimension(nres,0:nfgtasks-1) :: ielstart_all,ielend_all !(maxres,0:max_fg_procs-1)
1379 !el common /przechowalnia/ iturn3_start_all,iturn3_end_all,iturn4_start_all,&
1380 !el iturn4_end_all,iatel_s_all,iatel_e_all,ielstart_all,ielend_all
1381 integer :: iproc,isent,k,l
1382 ! Determines whether to send interaction ii,jj to other processors; a given
1383 ! interaction can be sent to at most 2 processors.
1384 ! Sets flag=.true. if interaction ii,jj needs to be sent to at least
1385 ! one processor, otherwise flag is unchanged from the input value.
1391 ! write (iout,*) "ii",ii," jj",jj
1392 ! Loop over processors to check if anybody could need interaction ii,jj
1393 do iproc=0,fg_rank-1
1394 ! Check if the interaction matches any turn3 at iproc
1395 do k=iturn3_start_all(iproc),iturn3_end_all(iproc)
1397 if (k.eq.ii-1 .and. l.eq.jj-1 .or. k.eq.ii-1 .and. l.eq.jj+1 &
1398 .or. k.eq.ii+1 .and. l.eq.jj+1 .or. k.eq.ii+1 .and. l.eq.jj-1) &
1400 ! write (iout,*) "turn3 to iproc",iproc," ij",ii,jj,"kl",k,l
1403 if (iproc.ne.itask(1).and.iproc.ne.itask(2) &
1404 .and.iproc.ne.itask(3).and.iproc.ne.itask(4)) then
1407 call add_task(iproc,ntask_cont_to,itask_cont_to)
1411 ! Check if the interaction matches any turn4 at iproc
1412 do k=iturn4_start_all(iproc),iturn4_end_all(iproc)
1414 if (k.eq.ii-1 .and. l.eq.jj-1 .or. k.eq.ii-1 .and. l.eq.jj+1 &
1415 .or. k.eq.ii+1 .and. l.eq.jj+1 .or. k.eq.ii+1 .and. l.eq.jj-1) &
1417 ! write (iout,*) "turn3 to iproc",iproc," ij",ii,jj," kl",k,l
1420 if (iproc.ne.itask(1).and.iproc.ne.itask(2) &
1421 .and.iproc.ne.itask(3).and.iproc.ne.itask(4)) then
1424 call add_task(iproc,ntask_cont_to,itask_cont_to)
1428 if (iatel_s_all(iproc).gt.0 .and. iatel_e_all(iproc).gt.0 .and. &
1429 iatel_s_all(iproc).le.ii-1 .and. iatel_e_all(iproc).ge.ii-1)then
1430 if (ielstart_all(ii-1,iproc).le.jj-1.and. &
1431 ielend_all(ii-1,iproc).ge.jj-1) then
1433 if (iproc.ne.itask(1).and.iproc.ne.itask(2) &
1434 .and.iproc.ne.itask(3).and.iproc.ne.itask(4)) then
1437 call add_task(iproc,ntask_cont_to,itask_cont_to)
1440 if (ielstart_all(ii-1,iproc).le.jj+1.and. &
1441 ielend_all(ii-1,iproc).ge.jj+1) then
1443 if (iproc.ne.itask(1).and.iproc.ne.itask(2) &
1444 .and.iproc.ne.itask(3).and.iproc.ne.itask(4)) then
1447 call add_task(iproc,ntask_cont_to,itask_cont_to)
1453 end subroutine add_int
1454 !-----------------------------------------------------------------------------
1455 subroutine add_int_from(ii,jj,ntask_cont_from,itask_cont_from)
1459 ! include "DIMENSIONS"
1460 ! include "COMMON.INTERACT"
1461 ! include "COMMON.SETUP"
1462 ! include "COMMON.IOUNITS"
1463 integer :: ii,jj,itask(2),ntask_cont_from,&
1464 itask_cont_from(0:nfgtasks-1) !(0:max_fg_procs)
1466 !el integer,dimension(0:nfgtasks) :: iturn3_start_all,iturn3_end_all,&
1467 !el iturn4_start_all,iturn4_end_all,iatel_s_all,iatel_e_all !(0:max_fg_procs)
1468 !el integer,dimension(nres,0:nfgtasks-1) :: ielstart_all,ielend_all !(maxres,0:max_fg_procs-1)
1469 !el common /przechowalnia/ iturn3_start_all,iturn3_end_all,iturn4_start_all,&
1470 !el iturn4_end_all,iatel_s_all,iatel_e_all,ielstart_all,ielend_all
1471 integer :: iproc,k,l
1472 do iproc=fg_rank+1,nfgtasks-1
1473 do k=iturn3_start_all(iproc),iturn3_end_all(iproc)
1475 if (k.eq.ii+1 .and. l.eq.jj+1 .or. k.eq.ii+1.and.l.eq.jj-1 &
1476 .or. k.eq.ii-1 .and. l.eq.jj-1 .or. k.eq.ii-1 .and. l.eq.jj+1) &
1478 ! write (iout,*)"turn3 from iproc",iproc," ij",ii,jj," kl",k,l
1479 call add_task(iproc,ntask_cont_from,itask_cont_from)
1482 do k=iturn4_start_all(iproc),iturn4_end_all(iproc)
1484 if (k.eq.ii+1 .and. l.eq.jj+1 .or. k.eq.ii+1.and.l.eq.jj-1 &
1485 .or. k.eq.ii-1 .and. l.eq.jj-1 .or. k.eq.ii-1 .and. l.eq.jj+1) &
1487 ! write (iout,*)"turn4 from iproc",iproc," ij",ii,jj," kl",k,l
1488 call add_task(iproc,ntask_cont_from,itask_cont_from)
1491 if (iatel_s_all(iproc).gt.0 .and. iatel_e_all(iproc).gt.0) then
1492 if (ii+1.ge.iatel_s_all(iproc).and.ii+1.le.iatel_e_all(iproc)) &
1494 if (jj+1.ge.ielstart_all(ii+1,iproc).and. &
1495 jj+1.le.ielend_all(ii+1,iproc)) then
1496 call add_task(iproc,ntask_cont_from,itask_cont_from)
1498 if (jj-1.ge.ielstart_all(ii+1,iproc).and. &
1499 jj-1.le.ielend_all(ii+1,iproc)) then
1500 call add_task(iproc,ntask_cont_from,itask_cont_from)
1503 if (ii-1.ge.iatel_s_all(iproc).and.ii-1.le.iatel_e_all(iproc)) &
1505 if (jj-1.ge.ielstart_all(ii-1,iproc).and. &
1506 jj-1.le.ielend_all(ii-1,iproc)) then
1507 call add_task(iproc,ntask_cont_from,itask_cont_from)
1509 if (jj+1.ge.ielstart_all(ii-1,iproc).and. &
1510 jj+1.le.ielend_all(ii-1,iproc)) then
1511 call add_task(iproc,ntask_cont_from,itask_cont_from)
1517 end subroutine add_int_from
1518 !-----------------------------------------------------------------------------
1519 subroutine add_task(iproc,ntask_cont,itask_cont)
1523 ! include "DIMENSIONS"
1524 integer :: iproc,ntask_cont,itask_cont(0:nfgtasks-1) !(0:max_fg_procs-1)
1527 if (itask_cont(ii).eq.iproc) return
1529 ntask_cont=ntask_cont+1
1530 itask_cont(ntask_cont)=iproc
1532 end subroutine add_task
1534 !-----------------------------------------------------------------------------
1535 #if defined MPI || defined WHAM_RUN
1536 subroutine int_partition(int_index,lower_index,upper_index,atom,&
1537 at_start,at_end,first_atom,last_atom,int_gr,jat_start,jat_end,*)
1539 ! implicit real*8 (a-h,o-z)
1540 ! include 'DIMENSIONS'
1541 ! include 'COMMON.IOUNITS'
1542 integer :: int_index,lower_index,upper_index,atom,at_start,at_end,&
1543 first_atom,last_atom,int_gr,jat_start,jat_end,int_index_old
1546 if (lprn) write (iout,*) 'int_index=',int_index
1547 int_index_old=int_index
1548 int_index=int_index+last_atom-first_atom+1
1550 write (iout,*) 'int_index=',int_index,&
1551 ' int_index_old',int_index_old,&
1552 ' lower_index=',lower_index,&
1553 ' upper_index=',upper_index,&
1554 ' atom=',atom,' first_atom=',first_atom,&
1555 ' last_atom=',last_atom
1556 if (int_index.ge.lower_index) then
1558 if (at_start.eq.0) then
1560 jat_start=first_atom-1+lower_index-int_index_old
1562 jat_start=first_atom
1564 if (lprn) write (iout,*) 'jat_start',jat_start
1565 if (int_index.ge.upper_index) then
1567 jat_end=first_atom-1+upper_index-int_index_old
1572 if (lprn) write (iout,*) 'jat_end',jat_end
1575 end subroutine int_partition
1577 !-----------------------------------------------------------------------------
1579 subroutine hpb_partition
1581 ! implicit real*8 (a-h,o-z)
1582 ! include 'DIMENSIONS'
1586 ! include 'COMMON.SBRIDGE'
1587 ! include 'COMMON.IOUNITS'
1588 ! include 'COMMON.SETUP'
1590 call int_bounds(nhpb,link_start,link_end)
1591 write (iout,*) 'Processor',fg_rank,' CG group',kolor,&
1592 ' absolute rank',MyRank,&
1593 ' nhpb',nhpb,' link_start=',link_start,&
1594 ' link_end',link_end
1600 end subroutine hpb_partition
1602 !-----------------------------------------------------------------------------
1603 ! misc.f in module io_base
1604 !-----------------------------------------------------------------------------
1605 !-----------------------------------------------------------------------------
1607 !-----------------------------------------------------------------------------
1608 subroutine getenv_loc(var, val)
1610 character(*) :: var, val
1613 character(len=2000) :: line
1616 open (196,file='env',status='old',readonly,shared)
1618 ! write(*,*)'looking for ',var
1619 10 read(196,*,err=11,end=11)line
1620 iread=index(line,var)
1621 ! write(*,*)iread,' ',var,' ',line
1622 if (iread.eq.0) go to 10
1623 ! write(*,*)'---> ',line
1629 iread=iread+ilen(var)+1
1630 read (line(iread:),*,err=12,end=12) val
1631 ! write(*,*)'OK: ',var,' = ',val
1637 #elif (defined CRAY)
1638 integer :: lennam,lenval,ierror
1640 ! getenv using a POSIX call, useful on the T3D
1641 ! Sept 1996, comment out error check on advice of H. Pritchard
1644 if(lennam.le.0) stop '--error calling getenv--'
1645 call pxfgetenv(var,lennam,val,lenval,ierror)
1646 !-HP- if(ierror.ne.0) stop '--error returned by pxfgetenv--'
1648 call getenv(var,val)
1652 end subroutine getenv_loc
1653 !-----------------------------------------------------------------------------
1655 !-----------------------------------------------------------------------------
1656 subroutine setup_var
1659 ! implicit real*8 (a-h,o-z)
1660 ! include 'DIMENSIONS'
1661 ! include 'COMMON.IOUNITS'
1662 ! include 'COMMON.GEO'
1663 ! include 'COMMON.VAR'
1664 ! include 'COMMON.INTERACT'
1665 ! include 'COMMON.LOCAL'
1666 ! include 'COMMON.NAMES'
1667 ! include 'COMMON.CHAIN'
1668 ! include 'COMMON.FFIELD'
1669 ! include 'COMMON.SBRIDGE'
1670 ! include 'COMMON.HEADER'
1671 ! include 'COMMON.CONTROL'
1672 ! include 'COMMON.DBASE'
1673 ! include 'COMMON.THREAD'
1674 ! include 'COMMON.TIME1'
1675 ! Set up variable list.
1682 if (itype(i).ne.10) then
1684 if (itype(i).ne.10 .and. itype(i).ne.ntyp1) then
1687 ialph(i,1)=nvar+nside
1691 if (indphi.gt.0) then
1693 else if (indback.gt.0) then
1698 !d write (iout,'(3i4)') (i,ialph(i,1),ialph(i,2),i=2,nres-1)
1700 end subroutine setup_var
1701 !-----------------------------------------------------------------------------
1703 !-----------------------------------------------------------------------------
1704 integer function rescode(iseq,nam,itype)
1706 use io_base, only: ucase
1707 ! implicit real*8 (a-h,o-z)
1708 ! include 'DIMENSIONS'
1709 ! include 'COMMON.NAMES'
1710 ! include 'COMMON.IOUNITS'
1711 character(len=3) :: nam !,ucase
1712 integer :: iseq,itype,i
1714 if (itype.eq.0) then
1717 if (ucase(nam).eq.restyp(i)) then
1726 if (nam(1:1).eq.onelet(i)) then
1733 write (iout,10) iseq,nam
1735 10 format ('**** Error - residue',i4,' has an unresolved name ',a3)
1736 end function rescode
1737 !-----------------------------------------------------------------------------
1739 !-----------------------------------------------------------------------------
1740 ! $Date: 1994/10/05 16:41:52 $
1743 subroutine set_timers
1746 !el real(kind=8) :: tcpu
1747 ! include 'COMMON.TIME1'
1752 ! Diminish the assigned time limit a little so that there is some time to
1754 ! timlim=batime-150.0
1755 ! Calculate the initial time, if it is not zero (e.g. for the SUN).
1757 #if .not. defined(WHAM_RUN) && .not. defined(CLUSTER)
1759 walltime=MPI_WTIME()
1761 time_allreduce=0.0d0
1766 time_scatter_fmat=0.0d0
1767 time_scatter_ginv=0.0d0
1768 time_scatter_fmatmult=0.0d0
1769 time_scatter_ginvmult=0.0d0
1770 time_barrier_e=0.0d0
1771 time_barrier_g=0.0d0
1774 time_lagrangian=0.0d0
1775 time_sumgradient=0.0d0
1776 time_intcartderiv=0.0d0
1777 time_inttocart=0.0d0
1779 time_fricmatmult=0.0d0
1789 time_fricmatmult=0.0d0
1793 !d print *,' in SET_TIMERS stime=',stime
1795 end subroutine set_timers
1796 !-----------------------------------------------------------------------------
1798 logical function stopx(nf)
1799 ! This function returns .true. if one of the following reasons to exit SUMSL
1800 ! occurs. The "reason" code is stored in WHATSUP passed thru a COMMON block:
1802 !... WHATSUP = 0 - go on, no reason to stop. Stopx will return .false.
1803 !... 1 - Time up in current node;
1804 !... 2 - STOP signal was received from another node because the
1805 !... node's task was accomplished (parallel only);
1806 !... -1 - STOP signal was received from another node because of error;
1807 !... -2 - STOP signal was received from another node, because
1808 !... the node's time was up.
1809 ! implicit real*8 (a-h,o-z)
1810 ! include 'DIMENSIONS'
1812 !el use control_data, only:WhatsUp
1815 !el use MPI_data !include 'COMMON.INFO'
1819 !el logical :: ovrtim
1821 ! include 'COMMON.IOUNITS'
1822 ! include 'COMMON.TIME1'
1825 !d print *,'Processor',MyID,' NF=',nf
1826 !d write (iout,*) "stopx: ",nf
1830 ! Finish if time is up.
1834 else if (mod(nf,100).eq.0) then
1835 ! Other processors might have finished. Check this every 100th function
1837 ! Master checks if any other processor has sent accepted conformation(s) to it.
1838 if (MyID.ne.MasterID) call receive_mcm_info
1839 if (MyID.eq.MasterID) call receive_conf
1840 !d print *,'Processor ',MyID,' is checking STOP: nf=',nf
1841 call recv_stop_sig(Kwita)
1842 if (Kwita.eq.-1) then
1843 write (iout,'(a,i4,a,i5)') 'Processor',&
1844 MyID,' has received STOP signal in STOPX; NF=',nf
1845 write (*,'(a,i4,a,i5)') 'Processor',&
1846 MyID,' has received STOP signal in STOPX; NF=',nf
1849 elseif (Kwita.eq.-2) then
1851 'Processor',MyID,' received TIMEUP-STOP signal in SUMSL.'
1853 'Processor',MyID,' received TIMEUP-STOP signal in SUMSL.'
1856 else if (Kwita.eq.-3) then
1858 'Processor',MyID,' received ERROR-STOP signal in SUMSL.'
1860 'Processor',MyID,' received ERROR-STOP signal in SUMSL.'
1874 !d write (iout,*) "stopx set at .false."
1878 ! Check for FOUND_NAN flag
1880 write(iout,*)" *** stopx : Found a NaN"
1886 ! Finish if time is up.
1889 else if (cutoffviol) then
1898 !-----------------------------------------------------------------------------
1900 logical function stopx(nf)
1902 ! ..................................................................
1905 ! THIS FUNCTION MAY SERVE AS THE STOPX (ASYNCHRONOUS INTERRUPTION)
1906 ! FUNCTION FOR THE NL2SOL (NONLINEAR LEAST-SQUARES) PACKAGE AT
1907 ! THOSE INSTALLATIONS WHICH DO NOT WISH TO IMPLEMENT A
1910 ! *****ALGORITHM NOTES...
1911 ! AT INSTALLATIONS WHERE THE NL2SOL SYSTEM IS USED
1912 ! INTERACTIVELY, THIS DUMMY STOPX SHOULD BE REPLACED BY A
1913 ! FUNCTION THAT RETURNS .TRUE. IF AND ONLY IF THE INTERRUPT
1914 ! (BREAK) KEY HAS BEEN PRESSED SINCE THE LAST CALL ON STOPX.
1916 ! $$$ MODIFIED FOR USE AS THE TIMER ROUTINE.
1917 ! $$$ WHEN THE TIME LIMIT HAS BEEN
1918 ! $$$ REACHED STOPX IS SET TO .TRUE AND INITIATES (IN ITSUM)
1919 ! $$$ AND ORDERLY EXIT OUT OF SUMSL. IF ARRAYS IV AND V ARE
1920 ! $$$ SAVED, THE SUMSL ROUTINES CAN BE RESTARTED AT THE SAME
1921 ! $$$ POINT AT WHICH THEY WERE INTERRUPTED.
1923 ! ..................................................................
1925 ! include 'DIMENSIONS'
1928 ! include 'COMMON.IOUNITS'
1929 ! include 'COMMON.TIME1'
1931 ! include 'COMMON.INFO'
1934 !d print *,'Processor',MyID,' NF=',nf
1937 ! Finish if time is up.
1940 else if (mod(nf,100).eq.0) then
1941 ! Other processors might have finished. Check this every 100th function
1943 !d print *,'Processor ',MyID,' is checking STOP: nf=',nf
1944 call recv_stop_sig(Kwita)
1945 if (Kwita.eq.-1) then
1946 write (iout,'(a,i4,a,i5)') 'Processor',&
1947 MyID,' has received STOP signal in STOPX; NF=',nf
1948 write (*,'(a,i4,a,i5)') 'Processor',&
1949 MyID,' has received STOP signal in STOPX; NF=',nf
1961 !-----------------------------------------------------------------------------
1962 logical function ovrtim()
1964 ! include 'DIMENSIONS'
1965 ! include 'COMMON.IOUNITS'
1966 ! include 'COMMON.TIME1'
1967 !el real(kind=8) :: tcpu
1968 real(kind=8) :: curtim
1971 curtim = MPI_Wtime()-walltime
1975 ! curtim is the current time in seconds.
1976 ! write (iout,*) "curtim",curtim," timlim",timlim," safety",safety
1978 if (curtim .ge. timlim - safety) then
1979 write (iout,'(a,f10.2,a,f10.2,a,f10.2,a)') &
1980 "***************** Elapsed time (",curtim,&
1981 " s) is within the safety limit (",safety,&
1982 " s) of the allocated time (",timlim," s). Terminating."
1990 !elwrite (iout,*) "ovrtim",ovrtim
1993 !-----------------------------------------------------------------------------
1994 real(kind=8) function tcpu()
1996 ! include 'COMMON.TIME1'
1997 real(kind=8) :: seconds
1999 !***************************
2000 ! Next definition for EAGLE (ibm-es9000)
2001 real(kind=8) :: micseconds
2003 tcpu=cputime(micseconds,rcode)
2004 tcpu=(micseconds/1.0E6) - stime
2005 !***************************
2008 !***************************
2009 ! Next definitions for sun
2010 REAL(kind=8) :: ECPU,ETIME,ETCPU
2011 real(kind=8),dimension(2) :: tarray
2014 !***************************
2017 !***************************
2018 ! Next definitions for ksr
2019 ! this function uses the ksr timer ALL_SECONDS from the PMON library to
2020 ! return the elapsed time in seconds
2021 tcpu= all_seconds() - stime
2022 !***************************
2025 !***************************
2026 ! Next definitions for sgi
2027 real(kind=4) :: timar(2), etime
2028 seconds = etime(timar)
2029 !d print *,'seconds=',seconds,' stime=',stime
2032 tcpu=seconds - stime
2033 !***************************
2037 !***************************
2038 ! Next definitions for sgi
2039 real(kind=4) :: timar(2), etime
2040 seconds = etime(timar)
2041 !d print *,'seconds=',seconds,' stime=',stime
2044 tcpu=seconds - stime
2045 !***************************
2050 !***************************
2051 ! Next definitions for Cray
2053 ! curdat=curdat(1:9)
2054 ! call clock(curtim)
2055 ! curtim=curtim(1:8)
2058 !***************************
2061 !***************************
2062 ! Next definitions for RS6000
2063 integer(kind=4) :: i1,mclock
2065 tcpu = (i1+0.0D0)/100.0D0
2068 !***************************
2069 ! next definitions for windows NT Digital fortran
2070 real(kind=4) :: time_real
2071 call cpu_time(time_real)
2075 !***************************
2076 ! next definitions for windows NT Digital fortran
2077 real(kind=4) :: time_real
2078 call cpu_time(time_real)
2084 !-----------------------------------------------------------------------------
2086 subroutine dajczas(rntime,hrtime,mintime,sectime)
2088 ! include 'COMMON.IOUNITS'
2089 integer :: ihr,imn,isc
2090 real(kind=8) :: rntime,hrtime,mintime,sectime
2091 hrtime=rntime/3600.0D0
2093 mintime=aint((rntime-3600.0D0*hrtime)/60.0D0)
2094 sectime=aint((rntime-3600.0D0*hrtime-60.0D0*mintime)+0.5D0)
2095 if (sectime.eq.60.0D0) then
2097 mintime=mintime+1.0D0
2102 write (iout,328) ihr,imn,isc
2103 328 FORMAT(//'***** Computation time: ',I4 ,' hours ',I2 ,&
2104 ' minutes ', I2 ,' seconds *****')
2106 end subroutine dajczas
2107 !-----------------------------------------------------------------------------
2108 subroutine print_detailed_timing
2111 ! implicit real*8 (a-h,o-z)
2112 ! include 'DIMENSIONS'
2116 ! include 'COMMON.IOUNITS'
2117 ! include 'COMMON.TIME1'
2118 ! include 'COMMON.SETUP'
2119 real(kind=8) :: time1,time_barrier
2120 time_barrier = 0.0d0
2124 write (iout,'(80(1h=)/a/(80(1h=)))') &
2125 "Details of FG communication time"
2126 write (*,'(7(a40,1pe15.5/),40(1h-)/a40,1pe15.5/80(1h=))') &
2127 "BROADCAST:",time_bcast,"REDUCE:",time_reduce,&
2128 "GATHER:",time_gather,&
2129 "SCATTER:",time_scatter,"SENDRECV:",time_sendrecv,&
2130 "BARRIER ene",time_barrier_e,&
2131 "BARRIER grad",time_barrier_g,&
2133 time_bcast+time_reduce+time_gather+time_scatter+time_sendrecv
2134 write (*,*) fg_rank,myrank,&
2135 ': Total wall clock time',time1-walltime,' sec'
2136 write (*,*) "Processor",fg_rank,myrank,&
2137 ": BROADCAST time",time_bcast," REDUCE time",&
2138 time_reduce," GATHER time",time_gather," SCATTER time",&
2140 " SCATTER fmatmult",time_scatter_fmatmult,&
2141 " SCATTER ginvmult",time_scatter_ginvmult,&
2142 " SCATTER fmat",time_scatter_fmat,&
2143 " SCATTER ginv",time_scatter_ginv,&
2144 " SENDRECV",time_sendrecv,&
2145 " BARRIER ene",time_barrier_e,&
2146 " BARRIER GRAD",time_barrier_g,&
2147 " BCAST7",time_bcast7," BCASTC",time_bcastc,&
2148 " BCASTW",time_bcastw," ALLREDUCE",time_allreduce,&
2150 time_bcast+time_reduce+time_gather+time_scatter+ &
2151 time_sendrecv+time_barrier+time_bcastc
2153 write (*,*) "Processor",fg_rank,myrank," enecalc",time_enecalc
2154 write (*,*) "Processor",fg_rank,myrank," sumene",time_sumene
2155 write (*,*) "Processor",fg_rank,myrank," intfromcart",&
2157 write (*,*) "Processor",fg_rank,myrank," vecandderiv",&
2159 write (*,*) "Processor",fg_rank,myrank," setmatrices",&
2161 write (*,*) "Processor",fg_rank,myrank," ginvmult",&
2163 write (*,*) "Processor",fg_rank,myrank," fricmatmult",&
2165 write (*,*) "Processor",fg_rank,myrank," inttocart",&
2167 write (*,*) "Processor",fg_rank,myrank," sumgradient",&
2169 write (*,*) "Processor",fg_rank,myrank," intcartderiv",&
2171 if (fg_rank.eq.0) then
2172 write (*,*) "Processor",fg_rank,myrank," lagrangian",&
2174 write (*,*) "Processor",fg_rank,myrank," cartgrad",&
2178 end subroutine print_detailed_timing
2180 !-----------------------------------------------------------------------------
2181 !-----------------------------------------------------------------------------