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$ATTRIBUTES C :: proc_proc
101 ! include 'COMMON.IOUNITS'
102 ! include 'COMMON.CHAIN'
103 ! include 'COMMON.INTERACT'
104 ! include 'COMMON.GEO'
105 ! include 'COMMON.LOCAL'
106 ! include 'COMMON.TORSION'
107 ! include 'COMMON.FFIELD'
108 ! include 'COMMON.SBRIDGE'
109 ! include 'COMMON.MCM'
110 ! include 'COMMON.MINIM'
111 ! include 'COMMON.DERIV'
112 ! include 'COMMON.SPLITELE'
114 ! Common blocks from the diagonalization routines
115 !el integer :: IR,IW,IP,IJK,IPK,IDAF,NAV,IODA(400)
116 !el integer :: KDIAG,ICORFL,IXDR
117 !el COMMON /IOFILE/ IR,IW,IP,IJK,IPK,IDAF,NAV,IODA
118 !el COMMON /MACHSW/ KDIAG,ICORFL,IXDR
120 ! real*8 text1 /'initial_i'/
124 integer :: i,j,k,l,ichir1,ichir2,iblock,m,maxit
126 #if .not. defined(WHAM_RUN) && .not. defined(CLUSTER)
129 ! NaNQ initialization
133 idumm=proc_proc(rr,i)
134 #elif defined(WHAM_RUN)
143 allocate(MovTypID(-1:MaxMoveType+1))
144 MovTypID=(/'pool ','chain regrow ',&
145 'multi-bond ','phi ','theta ',&
146 'side chain ','total '/)
149 ! The following is just to define auxiliary variables used in angle conversion
151 pi=4.0D0*datan(1.0D0)
156 rad2deg=1.0D0/deg2rad
157 angmin=10.0D0*deg2rad
184 !rc for write_rmsbank1
186 !dr include secondary structure prediction bias
197 #if defined(WHAM_RUN) || defined(CLUSTER)
201 ! CSA I/O units (separated from others especially for Jooyoung)
212 icsa_bank_reminimized=38
215 !rc for ifc error 118
232 #if defined(WHAM_RUN) || defined(CLUSTER)
234 ! setting the mpi variables for WHAM
241 ! Set default weights of the energy terms.
243 wsc=1.0D0 ! in wham: wlong=1.0D0
252 ! print '(a,$)','Inside initialize'
253 ! call memmon_print_usage()
287 ! athet(j,i,ichir1,ichir2)=0.0D0
288 ! bthet(j,i,ichir1,ichir2)=0.0D0
308 ! gaussc(l,k,j,i)=0.0D0
316 ! do i=-maxtor,maxtor
318 !c write (iout,*) "TU DOCHODZE",i,itortyp(i)
320 ! do j=-maxtor,maxtor
322 ! v1(k,j,i,iblock)=0.0D0
323 ! v2(k,j,i,iblock)=0.0D0
329 ! do i=-maxtor,maxtor
330 ! do j=-maxtor,maxtor
331 ! do k=-maxtor,maxtor
333 ! v1c(1,l,i,j,k,iblock)=0.0D0
334 ! v1s(1,l,i,j,k,iblock)=0.0D0
335 ! v1c(2,l,i,j,k,iblock)=0.0D0
336 ! v1s(2,l,i,j,k,iblock)=0.0D0
340 ! v2c(m,l,i,j,k,iblock)=0.0D0
341 ! v2s(m,l,i,j,k,iblock)=0.0D0
353 ! Initialize the bridge arrays
372 ! Initialize variables used in minimization.
381 ! Initialize the variables responsible for the mode of gradient storage.
387 allocate(iww(max_eneW))
390 if (print_order(i).eq.j) then
391 iww(print_order(i))=j
399 #if defined(WHAM_RUN) || defined(CLUSTER)
402 ! allocate(ww0(max_eneW))
403 ! ww0 = reshape((/1.0d0,1.0d0,1.0d0,1.0d0,1.0d0,1.0d0,1.0d0,1.0d0,&
404 ! 1.0d0,1.0d0,1.0d0,1.0d0,1.0d0,1.0d0,1.0d0,1.0d0,0.4d0,1.0d0,&
405 ! 1.0d0,0.0d0,0.0/), shape(ww0))
408 ! Set timers and counters for the respective routines
428 ! Initialize constants used to split the energy into long- and short-range
434 nprint_ene=nprint_ene-1
437 end subroutine initialize
438 !-----------------------------------------------------------------------------
439 subroutine init_int_table
441 use geometry, only:int_bounds1
444 ! implicit real*8 (a-h,o-z)
445 ! include 'DIMENSIONS'
448 integer,dimension(15) :: blocklengths,displs
450 ! include 'COMMON.CONTROL'
451 ! include 'COMMON.SETUP'
452 ! include 'COMMON.CHAIN'
453 ! include 'COMMON.INTERACT'
454 ! include 'COMMON.LOCAL'
455 ! include 'COMMON.SBRIDGE'
456 ! include 'COMMON.TORCNSTR'
457 ! include 'COMMON.IOUNITS'
458 ! include 'COMMON.DERIV'
459 ! include 'COMMON.CONTACTS'
460 !el integer,dimension(0:nfgtasks) :: iturn3_start_all,iturn3_end_all,&
461 !el iturn4_start_all,iturn4_end_all,iatel_s_all,iatel_e_all !(0:max_fg_procs)
462 !el integer,dimension(nres,0:nfgtasks) :: ielstart_all,&
463 !el ielend_all !(maxres,0:max_fg_procs-1)
464 !el integer,dimension(0:nfgtasks-1) :: ntask_cont_from_all,&
465 !el ntask_cont_to_all !(0:max_fg_procs-1),
466 !el integer,dimension(0:nfgtasks-1,0:nfgtasks-1) :: itask_cont_from_all,&
467 !el itask_cont_to_all !(0:max_fg_procs-1,0:max_fg_procs-1)
469 !el common /przechowalnia/ iturn3_start_all,iturn3_end_all,&
470 !el iturn4_start_all,iturn4_end_all,iatel_s_all,iatel_e_all,&
471 !el ielstart_all,ielend_all,ntask_cont_from_all,itask_cont_from_all,&
472 !el ntask_cont_to_all,itask_cont_to_all
474 integer :: FG_GROUP,CONT_FROM_GROUP,CONT_TO_GROUP
475 logical :: scheck,lprint,flag
478 integer :: ind_scint=0,ind_scint_old,ii,jj,i,j,iint
481 integer :: my_sc_int(0:nfgtasks-1),my_ele_int(0:nfgtasks-1)
482 integer :: my_sc_intt(0:nfgtasks),my_ele_intt(0:nfgtasks)
483 integer :: n_sc_int_tot,my_sc_inde,my_sc_inds,ind_sctint,npept
484 integer :: nele_int_tot,my_ele_inds,my_ele_inde,ind_eleint_old,&
485 ind_eleint,ijunk,nele_int_tot_vdw,my_ele_inds_vdw,&
486 my_ele_inde_vdw,ind_eleint_vdw,ind_eleint_vdw_old,&
487 nscp_int_tot,my_scp_inds,my_scp_inde,ind_scpint,&
488 ind_scpint_old,nsumgrad,nlen,ngrad_start,ngrad_end,&
489 ierror,k,ierr,iaux,ncheck_to,ncheck_from,ind_typ,&
492 !el allocate(itask_cont_from(0:nfgtasks-1)) !(0:max_fg_procs-1)
493 !el allocate(itask_cont_to(0:nfgtasks-1)) !(0:max_fg_procs-1)
495 !... Determine the numbers of start and end SC-SC interaction
496 !... to deal with by current processor.
497 !write (iout,*) '******INIT_INT_TABLE nres=',nres,' nnt=',nnt,' nct=',nct
499 itask_cont_from(i)=fg_rank
500 itask_cont_to(i)=fg_rank
505 write (iout,*)'INIT_INT_TABLE nres=',nres,' nnt=',nnt,' nct=',nct
506 n_sc_int_tot=(nct-nnt+1)*(nct-nnt)/2-nss
507 call int_bounds(n_sc_int_tot,my_sc_inds,my_sc_inde)
508 !write (iout,*) 'INIT_INT_TABLE nres=',nres,' nnt=',nnt,' nct=',nct
510 write (iout,*) 'Processor',fg_rank,' CG group',kolor,&
511 ' absolute rank',MyRank,&
512 ' n_sc_int_tot',n_sc_int_tot,' my_sc_inds=',my_sc_inds,&
513 ' my_sc_inde',my_sc_inde
518 !el common /przechowalnia/
519 allocate(iturn3_start_all(0:nfgtasks))
520 allocate(iturn3_end_all(0:nfgtasks))
521 allocate(iturn4_start_all(0:nfgtasks))
522 allocate(iturn4_end_all(0:nfgtasks))
523 allocate(iatel_s_all(0:nfgtasks))
524 allocate(iatel_e_all(0:nfgtasks))
525 allocate(ielstart_all(nres,0:nfgtasks-1))
526 allocate(ielend_all(nres,0:nfgtasks-1))
528 allocate(ntask_cont_from_all(0:nfgtasks-1))
529 allocate(ntask_cont_to_all(0:nfgtasks-1))
530 allocate(itask_cont_from_all(0:nfgtasks-1,0:nfgtasks-1))
531 allocate(itask_cont_to_all(0:nfgtasks-1,0:nfgtasks-1))
534 do i=1,nres !el !maxres
548 !d write (iout,*) 'ns=',ns,' nss=',nss,' ihpb,jhpb',
549 !d & (ihpb(i),jhpb(i),i=1,nss)
554 if (ihpb(ii).eq.i+nres) then
561 !d write (iout,*) 'i=',i,' scheck=',scheck,' jj=',jj
565 ! write (iout,*) 'jj=i+1'
566 call int_partition(ind_scint,my_sc_inds,my_sc_inde,i,&
567 iatsc_s,iatsc_e,i+2,nct,nint_gr(i),istart(i,1),iend(i,1),*12)
573 else if (jj.eq.nct) then
575 ! write (iout,*) 'jj=nct'
576 call int_partition(ind_scint,my_sc_inds,my_sc_inde,i,&
577 iatsc_s,iatsc_e,i+1,nct-1,nint_gr(i),istart(i,1),iend(i,1),*12)
585 call int_partition(ind_scint,my_sc_inds,my_sc_inde,i,&
586 iatsc_s,iatsc_e,i+1,jj-1,nint_gr(i),istart(i,1),iend(i,1),*12)
588 call int_partition(ind_scint,my_sc_inds,my_sc_inde,i,&
589 iatsc_s,iatsc_e,jj+1,nct,nint_gr(i),istart(i,ii),iend(i,ii),*12)
600 call int_partition(ind_scint,my_sc_inds,my_sc_inde,i,&
601 iatsc_s,iatsc_e,i+1,nct,nint_gr(i),istart(i,1),iend(i,1),*12)
606 ind_scint=ind_scint+nct-i
610 ind_scint_old=ind_scint
618 if (iatsc_s.eq.0) iatsc_s=1
620 if (lprint) write (*,*) 'Processor',fg_rank,' CG Group',kolor,&
621 ' absolute rank',myrank,' iatsc_s=',iatsc_s,' iatsc_e=',iatsc_e
624 write (iout,'(a)') 'Interaction array:'
626 write (iout,'(i3,2(2x,2i3))') &
627 i,(istart(i,iint),iend(i,iint),iint=1,nint_gr(i))
630 ispp=4 !?? wham ispp=2
632 ! Now partition the electrostatic-interaction array
634 nele_int_tot=(npept-ispp)*(npept-ispp+1)/2
635 call int_bounds(nele_int_tot,my_ele_inds,my_ele_inde)
637 write (*,*) 'Processor',fg_rank,' CG group',kolor,&
638 ' absolute rank',MyRank,&
639 ' nele_int_tot',nele_int_tot,' my_ele_inds=',my_ele_inds,&
640 ' my_ele_inde',my_ele_inde
647 call int_partition(ind_eleint,my_ele_inds,my_ele_inde,i,&
648 iatel_s,iatel_e,i+ispp,nct-1,ijunk,ielstart(i),ielend(i),*13)
651 if (iatel_s.eq.0) iatel_s=1
652 nele_int_tot_vdw=(npept-2)*(npept-2+1)/2
653 ! write (iout,*) "nele_int_tot_vdw",nele_int_tot_vdw
654 call int_bounds(nele_int_tot_vdw,my_ele_inds_vdw,my_ele_inde_vdw)
655 ! write (iout,*) "my_ele_inds_vdw",my_ele_inds_vdw,
656 ! & " my_ele_inde_vdw",my_ele_inde_vdw
663 call int_partition(ind_eleint_vdw,my_ele_inds_vdw,&
665 iatel_s_vdw,iatel_e_vdw,i+2,nct-1,ijunk,ielstart_vdw(i),&
667 ! write (iout,*) i," ielstart_vdw",ielstart_vdw(i),
668 ! & " ielend_vdw",ielend_vdw(i)
670 if (iatel_s_vdw.eq.0) iatel_s_vdw=1
674 iatel_e=nct-5 ! ?? wham iatel_e=nct-3
676 ielstart(i)=i+4 ! ?? wham +2
681 do i=iatel_s_vdw,iatel_e_vdw
687 write (*,'(a)') 'Processor',fg_rank,' CG group',kolor,&
688 ' absolute rank',MyRank
689 write (iout,*) 'Electrostatic interaction array:'
691 write (iout,'(i3,2(2x,2i3))') i,ielstart(i),ielend(i)
696 ! Partition the SC-p interaction array
698 nscp_int_tot=(npept-iscp+1)*(npept-iscp+1)
699 call int_bounds(nscp_int_tot,my_scp_inds,my_scp_inde)
700 if (lprint) write (iout,*) 'Processor',fg_rank,' CG group',kolor,&
701 ' absolute rank',myrank,&
702 ' nscp_int_tot',nscp_int_tot,' my_scp_inds=',my_scp_inds,&
703 ' my_scp_inde',my_scp_inde
709 if (i.lt.nnt+iscp) then
710 !d write (iout,*) 'i.le.nnt+iscp'
711 call int_partition(ind_scpint,my_scp_inds,my_scp_inde,i,&
712 iatscp_s,iatscp_e,i+iscp,nct,nscp_gr(i),iscpstart(i,1),&
714 else if (i.gt.nct-iscp) then
715 !d write (iout,*) 'i.gt.nct-iscp'
716 call int_partition(ind_scpint,my_scp_inds,my_scp_inde,i,&
717 iatscp_s,iatscp_e,nnt,i-iscp,nscp_gr(i),iscpstart(i,1),&
720 call int_partition(ind_scpint,my_scp_inds,my_scp_inde,i,&
721 iatscp_s,iatscp_e,nnt,i-iscp,nscp_gr(i),iscpstart(i,1),&
724 call int_partition(ind_scpint,my_scp_inds,my_scp_inde,i,&
725 iatscp_s,iatscp_e,i+iscp,nct,nscp_gr(i),iscpstart(i,ii),&
734 if (i.lt.nnt+iscp) then
736 iscpstart(i,1)=i+iscp
738 elseif (i.gt.nct-iscp) then
746 iscpstart(i,2)=i+iscp
751 if (iatscp_s.eq.0) iatscp_s=1
753 write (iout,'(a)') 'SC-p interaction array:'
754 do i=iatscp_s,iatscp_e
755 write (iout,'(i3,2(2x,2i3))') &
756 i,(iscpstart(i,j),iscpend(i,j),j=1,nscp_gr(i))
759 ! Partition local interactions
761 call int_bounds(nres-2,loc_start,loc_end)
762 loc_start=loc_start+1
764 call int_bounds(nres-2,ithet_start,ithet_end)
765 ithet_start=ithet_start+2
766 ithet_end=ithet_end+2
767 call int_bounds(nct-nnt-2,iturn3_start,iturn3_end)
768 iturn3_start=iturn3_start+nnt
769 iphi_start=iturn3_start+2
770 iturn3_end=iturn3_end+nnt
771 iphi_end=iturn3_end+2
772 iturn3_start=iturn3_start-1
773 iturn3_end=iturn3_end-1
774 call int_bounds(nres-3,itau_start,itau_end)
775 itau_start=itau_start+3
777 call int_bounds(nres-3,iphi1_start,iphi1_end)
778 iphi1_start=iphi1_start+3
779 iphi1_end=iphi1_end+3
780 call int_bounds(nct-nnt-3,iturn4_start,iturn4_end)
781 iturn4_start=iturn4_start+nnt
782 iphid_start=iturn4_start+2
783 iturn4_end=iturn4_end+nnt
784 iphid_end=iturn4_end+2
785 iturn4_start=iturn4_start-1
786 iturn4_end=iturn4_end-1
787 call int_bounds(nres-2,ibond_start,ibond_end)
788 ibond_start=ibond_start+1
789 ibond_end=ibond_end+1
790 call int_bounds(nct-nnt,ibondp_start,ibondp_end)
791 ibondp_start=ibondp_start+nnt
792 ibondp_end=ibondp_end+nnt
793 call int_bounds1(nres-1,ivec_start,ivec_end)
794 ! print *,"Processor",myrank,fg_rank,fg_rank1,
795 ! & " ivec_start",ivec_start," ivec_end",ivec_end
796 iset_start=loc_start+2
798 if (ndih_constr.eq.0) then
802 call int_bounds(ndih_constr,idihconstr_start,idihconstr_end)
804 ! nsumgrad=(nres-nnt)*(nres-nnt+1)/2
806 nsumgrad=(nres-nnt)*(nres-nnt+1)/2
808 call int_bounds(nsumgrad,ngrad_start,ngrad_end)
809 igrad_start=((2*nlen+1) &
810 -sqrt(float((2*nlen-1)**2-8*(ngrad_start-1))))/2
811 igrad_end=((2*nlen+1) &
812 -sqrt(float((2*nlen-1)**2-8*(ngrad_end-1))))/2
813 !el allocate(jgrad_start(igrad_start:igrad_end))
814 !el allocate(jgrad_end(igrad_start:igrad_end)) !(maxres)
815 jgrad_start(igrad_start)= &
816 ngrad_start-(2*nlen-igrad_start)*(igrad_start-1)/2 &
818 jgrad_end(igrad_start)=nres
819 if (igrad_end.gt.igrad_start) jgrad_start(igrad_end)=igrad_end+1
820 jgrad_end(igrad_end)=ngrad_end-(2*nlen-igrad_end)*(igrad_end-1)/2 &
822 do i=igrad_start+1,igrad_end-1
827 write (*,*) 'Processor:',fg_rank,' CG group',kolor,&
828 ' absolute rank',myrank,&
829 ' loc_start',loc_start,' loc_end',loc_end,&
830 ' ithet_start',ithet_start,' ithet_end',ithet_end,&
831 ' iphi_start',iphi_start,' iphi_end',iphi_end,&
832 ' iphid_start',iphid_start,' iphid_end',iphid_end,&
833 ' ibond_start',ibond_start,' ibond_end',ibond_end,&
834 ' ibondp_start',ibondp_start,' ibondp_end',ibondp_end,&
835 ' iturn3_start',iturn3_start,' iturn3_end',iturn3_end,&
836 ' iturn4_start',iturn4_start,' iturn4_end',iturn4_end,&
837 ' ivec_start',ivec_start,' ivec_end',ivec_end,&
838 ' iset_start',iset_start,' iset_end',iset_end,&
839 ' idihconstr_start',idihconstr_start,' idihconstr_end',&
841 write (*,*) 'Processor:',fg_rank,myrank,' igrad_start',&
842 igrad_start,' igrad_end',igrad_end,' ngrad_start',ngrad_start,&
843 ' ngrad_end',ngrad_end
844 do i=igrad_start,igrad_end
845 write(*,*) 'Processor:',fg_rank,myrank,i,&
846 jgrad_start(i),jgrad_end(i)
849 if (nfgtasks.gt.1) then
850 call MPI_Allgather(ivec_start,1,MPI_INTEGER,ivec_displ(0),1,&
851 MPI_INTEGER,FG_COMM1,IERROR)
852 iaux=ivec_end-ivec_start+1
853 call MPI_Allgather(iaux,1,MPI_INTEGER,ivec_count(0),1,&
854 MPI_INTEGER,FG_COMM1,IERROR)
855 call MPI_Allgather(iset_start-2,1,MPI_INTEGER,iset_displ(0),1,&
856 MPI_INTEGER,FG_COMM,IERROR)
857 iaux=iset_end-iset_start+1
858 call MPI_Allgather(iaux,1,MPI_INTEGER,iset_count(0),1,&
859 MPI_INTEGER,FG_COMM,IERROR)
860 call MPI_Allgather(ibond_start,1,MPI_INTEGER,ibond_displ(0),1,&
861 MPI_INTEGER,FG_COMM,IERROR)
862 iaux=ibond_end-ibond_start+1
863 call MPI_Allgather(iaux,1,MPI_INTEGER,ibond_count(0),1,&
864 MPI_INTEGER,FG_COMM,IERROR)
865 call MPI_Allgather(ithet_start,1,MPI_INTEGER,ithet_displ(0),1,&
866 MPI_INTEGER,FG_COMM,IERROR)
867 iaux=ithet_end-ithet_start+1
868 call MPI_Allgather(iaux,1,MPI_INTEGER,ithet_count(0),1,&
869 MPI_INTEGER,FG_COMM,IERROR)
870 call MPI_Allgather(iphi_start,1,MPI_INTEGER,iphi_displ(0),1,&
871 MPI_INTEGER,FG_COMM,IERROR)
872 iaux=iphi_end-iphi_start+1
873 call MPI_Allgather(iaux,1,MPI_INTEGER,iphi_count(0),1,&
874 MPI_INTEGER,FG_COMM,IERROR)
875 call MPI_Allgather(iphi1_start,1,MPI_INTEGER,iphi1_displ(0),1,&
876 MPI_INTEGER,FG_COMM,IERROR)
877 iaux=iphi1_end-iphi1_start+1
878 call MPI_Allgather(iaux,1,MPI_INTEGER,iphi1_count(0),1,&
879 MPI_INTEGER,FG_COMM,IERROR)
886 call MPI_Allgather(iturn3_start,1,MPI_INTEGER,&
887 iturn3_start_all(0),1,MPI_INTEGER,FG_COMM,IERROR)
888 call MPI_Allgather(iturn4_start,1,MPI_INTEGER,&
889 iturn4_start_all(0),1,MPI_INTEGER,FG_COMM,IERROR)
890 call MPI_Allgather(iturn3_end,1,MPI_INTEGER,&
891 iturn3_end_all(0),1,MPI_INTEGER,FG_COMM,IERROR)
892 call MPI_Allgather(iturn4_end,1,MPI_INTEGER,&
893 iturn4_end_all(0),1,MPI_INTEGER,FG_COMM,IERROR)
894 call MPI_Allgather(iatel_s,1,MPI_INTEGER,&
895 iatel_s_all(0),1,MPI_INTEGER,FG_COMM,IERROR)
896 call MPI_Allgather(iatel_e,1,MPI_INTEGER,&
897 iatel_e_all(0),1,MPI_INTEGER,FG_COMM,IERROR)
898 call MPI_Allgather(ielstart(1),nres,MPI_INTEGER,&
899 ielstart_all(1,0),nres,MPI_INTEGER,FG_COMM,IERROR)
900 call MPI_Allgather(ielend(1),nres,MPI_INTEGER,&
901 ielend_all(1,0),nres,MPI_INTEGER,FG_COMM,IERROR)
903 write (iout,*) "iatel_s_all",(iatel_s_all(i),i=0,nfgtasks)
904 write (iout,*) "iatel_e_all",(iatel_e_all(i),i=0,nfgtasks)
905 write (iout,*) "iturn3_start_all",&
906 (iturn3_start_all(i),i=0,nfgtasks-1)
907 write (iout,*) "iturn3_end_all",&
908 (iturn3_end_all(i),i=0,nfgtasks-1)
909 write (iout,*) "iturn4_start_all",&
910 (iturn4_start_all(i),i=0,nfgtasks-1)
911 write (iout,*) "iturn4_end_all",&
912 (iturn4_end_all(i),i=0,nfgtasks-1)
913 write (iout,*) "The ielstart_all array"
915 write (iout,'(20i4)') i,(ielstart_all(i,j),j=0,nfgtasks-1)
917 write (iout,*) "The ielend_all array"
919 write (iout,'(20i4)') i,(ielend_all(i,j),j=0,nfgtasks-1)
925 itask_cont_from(0)=fg_rank
926 itask_cont_to(0)=fg_rank
928 !el allocate(iturn3_sent(4,iturn3_start:iturn3_end))
929 !el allocate(iturn4_sent(4,iturn4_start:iturn4_end)) !(4,maxres)
930 do ii=iturn3_start,iturn3_end
931 call add_int(ii,ii+2,iturn3_sent(1,ii),&
932 ntask_cont_to,itask_cont_to,flag)
934 do ii=iturn4_start,iturn4_end
935 call add_int(ii,ii+3,iturn4_sent(1,ii),&
936 ntask_cont_to,itask_cont_to,flag)
938 do ii=iturn3_start,iturn3_end
939 call add_int_from(ii,ii+2,ntask_cont_from,itask_cont_from)
941 do ii=iturn4_start,iturn4_end
942 call add_int_from(ii,ii+3,ntask_cont_from,itask_cont_from)
945 write (iout,*) "After turn3 ntask_cont_from",ntask_cont_from,&
946 " ntask_cont_to",ntask_cont_to
947 write (iout,*) "itask_cont_from",&
948 (itask_cont_from(i),i=1,ntask_cont_from)
949 write (iout,*) "itask_cont_to",&
950 (itask_cont_to(i),i=1,ntask_cont_to)
953 ! write (iout,*) "Loop forward"
956 ! write (iout,*) "from loop i=",i
958 do j=ielstart(i),ielend(i)
959 call add_int_from(i,j,ntask_cont_from,itask_cont_from)
962 ! write (iout,*) "Loop backward iatel_e-1",iatel_e-1,
963 ! & " iatel_e",iatel_e
967 ! write (iout,*) "i",i," ielstart",ielstart(i),
968 ! & " ielend",ielend(i)
971 do j=ielstart(i),ielend(i)
972 call add_int(i,j,iint_sent(1,j,nat_sent+1),ntask_cont_to,&
981 write (iout,*)"After longrange ntask_cont_from",ntask_cont_from,&
982 " ntask_cont_to",ntask_cont_to
983 write (iout,*) "itask_cont_from",&
984 (itask_cont_from(i),i=1,ntask_cont_from)
985 write (iout,*) "itask_cont_to",&
986 (itask_cont_to(i),i=1,ntask_cont_to)
988 write (iout,*) "iint_sent"
991 write (iout,'(20i4)') ii,(j,(iint_sent(k,j,i),k=1,4),&
992 j=ielstart(ii),ielend(ii))
994 write (iout,*) "iturn3_sent iturn3_start",iturn3_start,&
995 " iturn3_end",iturn3_end
996 write (iout,'(20i4)') (i,(iturn3_sent(j,i),j=1,4),&
997 i=iturn3_start,iturn3_end)
998 write (iout,*) "iturn4_sent iturn4_start",iturn4_start,&
999 " iturn4_end",iturn4_end
1000 write (iout,'(20i4)') (i,(iturn4_sent(j,i),j=1,4),&
1001 i=iturn4_start,iturn4_end)
1004 call MPI_Gather(ntask_cont_from,1,MPI_INTEGER,&
1005 ntask_cont_from_all,1,MPI_INTEGER,king,FG_COMM,IERR)
1006 ! write (iout,*) "Gather ntask_cont_from ended"
1008 call MPI_Gather(itask_cont_from(0),nfgtasks,MPI_INTEGER,&
1009 itask_cont_from_all(0,0),nfgtasks,MPI_INTEGER,king,&
1011 ! write (iout,*) "Gather itask_cont_from ended"
1013 call MPI_Gather(ntask_cont_to,1,MPI_INTEGER,ntask_cont_to_all,&
1014 1,MPI_INTEGER,king,FG_COMM,IERR)
1015 ! write (iout,*) "Gather ntask_cont_to ended"
1017 call MPI_Gather(itask_cont_to,nfgtasks,MPI_INTEGER,&
1018 itask_cont_to_all,nfgtasks,MPI_INTEGER,king,FG_COMM,IERR)
1019 ! write (iout,*) "Gather itask_cont_to ended"
1021 if (fg_rank.eq.king) then
1022 write (iout,*)"Contact receive task map (proc, #tasks, tasks)"
1024 write (iout,'(20i4)') i,ntask_cont_from_all(i),&
1025 (itask_cont_from_all(j,i),j=1,ntask_cont_from_all(i))
1029 write (iout,*) "Contact send task map (proc, #tasks, tasks)"
1031 write (iout,'(20i4)') i,ntask_cont_to_all(i),&
1032 (itask_cont_to_all(j,i),j=1,ntask_cont_to_all(i))
1036 ! Check if every send will have a matching receive
1040 ncheck_to=ncheck_to+ntask_cont_to_all(i)
1041 ncheck_from=ncheck_from+ntask_cont_from_all(i)
1043 write (iout,*) "Control sums",ncheck_from,ncheck_to
1044 if (ncheck_from.ne.ncheck_to) then
1045 write (iout,*) "Error: #receive differs from #send."
1046 write (iout,*) "Terminating program...!"
1052 do j=1,ntask_cont_to_all(i)
1053 ii=itask_cont_to_all(j,i)
1054 do k=1,ntask_cont_from_all(ii)
1055 if (itask_cont_from_all(k,ii).eq.i) then
1056 if(lprint)write(iout,*)"Matching send/receive",i,ii
1060 if (k.eq.ntask_cont_from_all(ii)+1) then
1062 write (iout,*) "Error: send by",j," to",ii,&
1063 " would have no matching receive"
1069 write (iout,*) "Unmatched sends; terminating program"
1073 call MPI_Bcast(flag,1,MPI_LOGICAL,king,FG_COMM,IERROR)
1074 ! write (iout,*) "flag broadcast ended flag=",flag
1077 call MPI_Finalize(IERROR)
1078 stop "Error in INIT_INT_TABLE: unmatched send/receive."
1080 call MPI_Comm_group(FG_COMM,fg_group,IERR)
1081 ! write (iout,*) "MPI_Comm_group ended"
1083 call MPI_Group_incl(fg_group,ntask_cont_from+1,&
1084 itask_cont_from(0),CONT_FROM_GROUP,IERR)
1085 call MPI_Group_incl(fg_group,ntask_cont_to+1,itask_cont_to(0),&
1089 iaux=4*(ielend(ii)-ielstart(ii)+1)
1090 call MPI_Group_translate_ranks(fg_group,iaux,&
1091 iint_sent(1,ielstart(ii),i),CONT_TO_GROUP,&
1092 iint_sent_local(1,ielstart(ii),i),IERR )
1093 ! write (iout,*) "Ranks translated i=",i
1096 iaux=4*(iturn3_end-iturn3_start+1)
1097 call MPI_Group_translate_ranks(fg_group,iaux,&
1098 iturn3_sent(1,iturn3_start),CONT_TO_GROUP,&
1099 iturn3_sent_local(1,iturn3_start),IERR)
1100 iaux=4*(iturn4_end-iturn4_start+1)
1101 call MPI_Group_translate_ranks(fg_group,iaux,&
1102 iturn4_sent(1,iturn4_start),CONT_TO_GROUP,&
1103 iturn4_sent_local(1,iturn4_start),IERR)
1105 write (iout,*) "iint_sent_local"
1108 write (iout,'(20i4)') ii,(j,(iint_sent_local(k,j,i),k=1,4),&
1109 j=ielstart(ii),ielend(ii))
1112 write (iout,*) "iturn3_sent_local iturn3_start",iturn3_start,&
1113 " iturn3_end",iturn3_end
1114 write (iout,'(20i4)') (i,(iturn3_sent_local(j,i),j=1,4),&
1115 i=iturn3_start,iturn3_end)
1116 write (iout,*) "iturn4_sent_local iturn4_start",iturn4_start,&
1117 " iturn4_end",iturn4_end
1118 write (iout,'(20i4)') (i,(iturn4_sent_local(j,i),j=1,4),&
1119 i=iturn4_start,iturn4_end)
1122 call MPI_Group_free(fg_group,ierr)
1123 call MPI_Group_free(cont_from_group,ierr)
1124 call MPI_Group_free(cont_to_group,ierr)
1125 call MPI_Type_contiguous(3,MPI_DOUBLE_PRECISION,MPI_UYZ,IERROR)
1126 call MPI_Type_commit(MPI_UYZ,IERROR)
1127 call MPI_Type_contiguous(18,MPI_DOUBLE_PRECISION,MPI_UYZGRAD,&
1129 call MPI_Type_commit(MPI_UYZGRAD,IERROR)
1130 call MPI_Type_contiguous(2,MPI_DOUBLE_PRECISION,MPI_MU,IERROR)
1131 call MPI_Type_commit(MPI_MU,IERROR)
1132 call MPI_Type_contiguous(4,MPI_DOUBLE_PRECISION,MPI_MAT1,IERROR)
1133 call MPI_Type_commit(MPI_MAT1,IERROR)
1134 call MPI_Type_contiguous(8,MPI_DOUBLE_PRECISION,MPI_MAT2,IERROR)
1135 call MPI_Type_commit(MPI_MAT2,IERROR)
1136 call MPI_Type_contiguous(6,MPI_DOUBLE_PRECISION,MPI_THET,IERROR)
1137 call MPI_Type_commit(MPI_THET,IERROR)
1138 call MPI_Type_contiguous(9,MPI_DOUBLE_PRECISION,MPI_GAM,IERROR)
1139 call MPI_Type_commit(MPI_GAM,IERROR)
1141 !el allocate(lentyp(0:nfgtasks-1))
1143 ! 9/22/08 Derived types to send matrices which appear in correlation terms
1145 if (ivec_count(i).eq.ivec_count(0)) then
1151 do ind_typ=lentyp(0),lentyp(nfgtasks-1)
1152 if (ind_typ.eq.0) then
1153 ichunk=ivec_count(0)
1155 ichunk=ivec_count(1)
1162 ! displs(i)=displs(i-1)+blocklengths(i-1)*maxres
1165 ! blocklengths(i)=blocklengths(i)*ichunk
1167 ! write (iout,*) "blocklengths and displs"
1169 ! write (iout,*) i,blocklengths(i),displs(i)
1172 ! call MPI_Type_indexed(4,blocklengths(1),displs(1),
1173 ! & MPI_DOUBLE_PRECISION,MPI_ROTAT1(ind_typ),IERROR)
1174 ! call MPI_Type_commit(MPI_ROTAT1(ind_typ),IERROR)
1175 ! write (iout,*) "MPI_ROTAT1",MPI_ROTAT1
1181 ! displs(i)=displs(i-1)+blocklengths(i-1)*maxres
1184 ! blocklengths(i)=blocklengths(i)*ichunk
1186 ! write (iout,*) "blocklengths and displs"
1188 ! write (iout,*) i,blocklengths(i),displs(i)
1191 ! call MPI_Type_indexed(4,blocklengths(1),displs(1),
1192 ! & MPI_DOUBLE_PRECISION,MPI_ROTAT2(ind_typ),IERROR)
1193 ! call MPI_Type_commit(MPI_ROTAT2(ind_typ),IERROR)
1194 ! write (iout,*) "MPI_ROTAT2",MPI_ROTAT2
1200 displs(i)=displs(i-1)+blocklengths(i-1)*nres !maxres
1203 blocklengths(i)=blocklengths(i)*ichunk
1205 call MPI_Type_indexed(8,blocklengths,displs,&
1206 MPI_DOUBLE_PRECISION,MPI_PRECOMP11(ind_typ),IERROR)
1207 call MPI_Type_commit(MPI_PRECOMP11(ind_typ),IERROR)
1213 displs(i)=displs(i-1)+blocklengths(i-1)*nres !maxres
1216 blocklengths(i)=blocklengths(i)*ichunk
1218 call MPI_Type_indexed(8,blocklengths,displs,&
1219 MPI_DOUBLE_PRECISION,MPI_PRECOMP12(ind_typ),IERROR)
1220 call MPI_Type_commit(MPI_PRECOMP12(ind_typ),IERROR)
1226 displs(i)=displs(i-1)+blocklengths(i-1)*nres !maxres
1229 blocklengths(i)=blocklengths(i)*ichunk
1231 call MPI_Type_indexed(6,blocklengths,displs,&
1232 MPI_DOUBLE_PRECISION,MPI_PRECOMP22(ind_typ),IERROR)
1233 call MPI_Type_commit(MPI_PRECOMP22(ind_typ),IERROR)
1239 displs(i)=displs(i-1)+blocklengths(i-1)*nres !maxres
1242 blocklengths(i)=blocklengths(i)*ichunk
1244 call MPI_Type_indexed(2,blocklengths,displs,&
1245 MPI_DOUBLE_PRECISION,MPI_PRECOMP23(ind_typ),IERROR)
1246 call MPI_Type_commit(MPI_PRECOMP23(ind_typ),IERROR)
1252 displs(i)=displs(i-1)+blocklengths(i-1)*nres !maxres
1255 blocklengths(i)=blocklengths(i)*ichunk
1257 call MPI_Type_indexed(4,blocklengths,displs,&
1258 MPI_DOUBLE_PRECISION,MPI_ROTAT_OLD(ind_typ),IERROR)
1259 call MPI_Type_commit(MPI_ROTAT_OLD(ind_typ),IERROR)
1263 iint_start=ivec_start+1
1266 iint_count(i)=ivec_count(i)
1267 iint_displ(i)=ivec_displ(i)
1268 ivec_displ(i)=ivec_displ(i)-1
1269 iset_displ(i)=iset_displ(i)-1
1270 ithet_displ(i)=ithet_displ(i)-1
1271 iphi_displ(i)=iphi_displ(i)-1
1272 iphi1_displ(i)=iphi1_displ(i)-1
1273 ibond_displ(i)=ibond_displ(i)-1
1275 if (nfgtasks.gt.1 .and. fg_rank.eq.king &
1276 .and. (me.eq.0 .or. .not. out1file)) then
1277 write (iout,*) "IVEC_DISPL, IVEC_COUNT, ISET_START, ISET_COUNT"
1279 write (iout,*) i,ivec_displ(i),ivec_count(i),iset_displ(i),&
1282 write (iout,*) "iphi_start",iphi_start," iphi_end",iphi_end,&
1283 " iphi1_start",iphi1_start," iphi1_end",iphi1_end
1284 write (iout,*)"IPHI_COUNT, IPHI_DISPL, IPHI1_COUNT, IPHI1_DISPL"
1286 write (iout,*) i,iphi_count(i),iphi_displ(i),iphi1_count(i),&
1289 write(iout,'(i10,a,i10,a,i10,a/a,i3,a)') n_sc_int_tot,' SC-SC ',&
1290 nele_int_tot,' electrostatic and ',nscp_int_tot,&
1291 ' SC-p interactions','were distributed among',nfgtasks,&
1292 ' fine-grain processors.'
1308 idihconstr_end=ndih_constr
1309 iphid_start=iphi_start
1310 iphid_end=iphi_end-1
1324 !el common /przechowalnia/
1325 ! deallocate(iturn3_start_all)
1326 ! deallocate(iturn3_end_all)
1327 ! deallocate(iturn4_start_all)
1328 ! deallocate(iturn4_end_all)
1329 ! deallocate(iatel_s_all)
1330 ! deallocate(iatel_e_all)
1331 ! deallocate(ielstart_all)
1332 ! deallocate(ielend_all)
1334 ! deallocate(ntask_cont_from_all)
1335 ! deallocate(ntask_cont_to_all)
1336 ! deallocate(itask_cont_from_all)
1337 ! deallocate(itask_cont_to_all)
1340 end subroutine init_int_table
1342 !-----------------------------------------------------------------------------
1343 subroutine add_int(ii,jj,itask,ntask_cont_to,itask_cont_to,flag)
1346 ! include "DIMENSIONS"
1347 ! include "COMMON.INTERACT"
1348 ! include "COMMON.SETUP"
1349 ! include "COMMON.IOUNITS"
1350 integer :: ii,jj,ntask_cont_to
1351 integer,dimension(4) :: itask
1352 integer :: itask_cont_to(0:nfgtasks-1) !(0:max_fg_procs-1)
1354 !el integer,dimension(0:nfgtasks) :: iturn3_start_all,iturn3_end_all,iturn4_start_all,&
1355 !el iturn4_end_all,iatel_s_all,iatel_e_all !(0:max_fg_procs)
1356 !el integer,dimension(nres,0:nfgtasks-1) :: ielstart_all,ielend_all !(maxres,0:max_fg_procs-1)
1357 !el common /przechowalnia/ iturn3_start_all,iturn3_end_all,iturn4_start_all,&
1358 !el iturn4_end_all,iatel_s_all,iatel_e_all,ielstart_all,ielend_all
1359 integer :: iproc,isent,k,l
1360 ! Determines whether to send interaction ii,jj to other processors; a given
1361 ! interaction can be sent to at most 2 processors.
1362 ! Sets flag=.true. if interaction ii,jj needs to be sent to at least
1363 ! one processor, otherwise flag is unchanged from the input value.
1369 ! write (iout,*) "ii",ii," jj",jj
1370 ! Loop over processors to check if anybody could need interaction ii,jj
1371 do iproc=0,fg_rank-1
1372 ! Check if the interaction matches any turn3 at iproc
1373 do k=iturn3_start_all(iproc),iturn3_end_all(iproc)
1375 if (k.eq.ii-1 .and. l.eq.jj-1 .or. k.eq.ii-1 .and. l.eq.jj+1 &
1376 .or. k.eq.ii+1 .and. l.eq.jj+1 .or. k.eq.ii+1 .and. l.eq.jj-1) &
1378 ! write (iout,*) "turn3 to iproc",iproc," ij",ii,jj,"kl",k,l
1381 if (iproc.ne.itask(1).and.iproc.ne.itask(2) &
1382 .and.iproc.ne.itask(3).and.iproc.ne.itask(4)) then
1385 call add_task(iproc,ntask_cont_to,itask_cont_to)
1389 ! Check if the interaction matches any turn4 at iproc
1390 do k=iturn4_start_all(iproc),iturn4_end_all(iproc)
1392 if (k.eq.ii-1 .and. l.eq.jj-1 .or. k.eq.ii-1 .and. l.eq.jj+1 &
1393 .or. k.eq.ii+1 .and. l.eq.jj+1 .or. k.eq.ii+1 .and. l.eq.jj-1) &
1395 ! write (iout,*) "turn3 to iproc",iproc," ij",ii,jj," kl",k,l
1398 if (iproc.ne.itask(1).and.iproc.ne.itask(2) &
1399 .and.iproc.ne.itask(3).and.iproc.ne.itask(4)) then
1402 call add_task(iproc,ntask_cont_to,itask_cont_to)
1406 if (iatel_s_all(iproc).gt.0 .and. iatel_e_all(iproc).gt.0 .and. &
1407 iatel_s_all(iproc).le.ii-1 .and. iatel_e_all(iproc).ge.ii-1)then
1408 if (ielstart_all(ii-1,iproc).le.jj-1.and. &
1409 ielend_all(ii-1,iproc).ge.jj-1) then
1411 if (iproc.ne.itask(1).and.iproc.ne.itask(2) &
1412 .and.iproc.ne.itask(3).and.iproc.ne.itask(4)) then
1415 call add_task(iproc,ntask_cont_to,itask_cont_to)
1418 if (ielstart_all(ii-1,iproc).le.jj+1.and. &
1419 ielend_all(ii-1,iproc).ge.jj+1) then
1421 if (iproc.ne.itask(1).and.iproc.ne.itask(2) &
1422 .and.iproc.ne.itask(3).and.iproc.ne.itask(4)) then
1425 call add_task(iproc,ntask_cont_to,itask_cont_to)
1431 end subroutine add_int
1432 !-----------------------------------------------------------------------------
1433 subroutine add_int_from(ii,jj,ntask_cont_from,itask_cont_from)
1437 ! include "DIMENSIONS"
1438 ! include "COMMON.INTERACT"
1439 ! include "COMMON.SETUP"
1440 ! include "COMMON.IOUNITS"
1441 integer :: ii,jj,itask(2),ntask_cont_from,&
1442 itask_cont_from(0:nfgtasks-1) !(0:max_fg_procs)
1444 !el integer,dimension(0:nfgtasks) :: iturn3_start_all,iturn3_end_all,&
1445 !el iturn4_start_all,iturn4_end_all,iatel_s_all,iatel_e_all !(0:max_fg_procs)
1446 !el integer,dimension(nres,0:nfgtasks-1) :: ielstart_all,ielend_all !(maxres,0:max_fg_procs-1)
1447 !el common /przechowalnia/ iturn3_start_all,iturn3_end_all,iturn4_start_all,&
1448 !el iturn4_end_all,iatel_s_all,iatel_e_all,ielstart_all,ielend_all
1449 integer :: iproc,k,l
1450 do iproc=fg_rank+1,nfgtasks-1
1451 do k=iturn3_start_all(iproc),iturn3_end_all(iproc)
1453 if (k.eq.ii+1 .and. l.eq.jj+1 .or. k.eq.ii+1.and.l.eq.jj-1 &
1454 .or. k.eq.ii-1 .and. l.eq.jj-1 .or. k.eq.ii-1 .and. l.eq.jj+1) &
1456 ! write (iout,*)"turn3 from iproc",iproc," ij",ii,jj," kl",k,l
1457 call add_task(iproc,ntask_cont_from,itask_cont_from)
1460 do k=iturn4_start_all(iproc),iturn4_end_all(iproc)
1462 if (k.eq.ii+1 .and. l.eq.jj+1 .or. k.eq.ii+1.and.l.eq.jj-1 &
1463 .or. k.eq.ii-1 .and. l.eq.jj-1 .or. k.eq.ii-1 .and. l.eq.jj+1) &
1465 ! write (iout,*)"turn4 from iproc",iproc," ij",ii,jj," kl",k,l
1466 call add_task(iproc,ntask_cont_from,itask_cont_from)
1469 if (iatel_s_all(iproc).gt.0 .and. iatel_e_all(iproc).gt.0) then
1470 if (ii+1.ge.iatel_s_all(iproc).and.ii+1.le.iatel_e_all(iproc)) &
1472 if (jj+1.ge.ielstart_all(ii+1,iproc).and. &
1473 jj+1.le.ielend_all(ii+1,iproc)) then
1474 call add_task(iproc,ntask_cont_from,itask_cont_from)
1476 if (jj-1.ge.ielstart_all(ii+1,iproc).and. &
1477 jj-1.le.ielend_all(ii+1,iproc)) then
1478 call add_task(iproc,ntask_cont_from,itask_cont_from)
1481 if (ii-1.ge.iatel_s_all(iproc).and.ii-1.le.iatel_e_all(iproc)) &
1483 if (jj-1.ge.ielstart_all(ii-1,iproc).and. &
1484 jj-1.le.ielend_all(ii-1,iproc)) then
1485 call add_task(iproc,ntask_cont_from,itask_cont_from)
1487 if (jj+1.ge.ielstart_all(ii-1,iproc).and. &
1488 jj+1.le.ielend_all(ii-1,iproc)) then
1489 call add_task(iproc,ntask_cont_from,itask_cont_from)
1495 end subroutine add_int_from
1496 !-----------------------------------------------------------------------------
1497 subroutine add_task(iproc,ntask_cont,itask_cont)
1501 ! include "DIMENSIONS"
1502 integer :: iproc,ntask_cont,itask_cont(0:nfgtasks-1) !(0:max_fg_procs-1)
1505 if (itask_cont(ii).eq.iproc) return
1507 ntask_cont=ntask_cont+1
1508 itask_cont(ntask_cont)=iproc
1510 end subroutine add_task
1512 !-----------------------------------------------------------------------------
1513 #if defined MPI || defined WHAM_RUN
1514 subroutine int_partition(int_index,lower_index,upper_index,atom,&
1515 at_start,at_end,first_atom,last_atom,int_gr,jat_start,jat_end,*)
1517 ! implicit real*8 (a-h,o-z)
1518 ! include 'DIMENSIONS'
1519 ! include 'COMMON.IOUNITS'
1520 integer :: int_index,lower_index,upper_index,atom,at_start,at_end,&
1521 first_atom,last_atom,int_gr,jat_start,jat_end,int_index_old
1524 if (lprn) write (iout,*) 'int_index=',int_index
1525 int_index_old=int_index
1526 int_index=int_index+last_atom-first_atom+1
1528 write (iout,*) 'int_index=',int_index,&
1529 ' int_index_old',int_index_old,&
1530 ' lower_index=',lower_index,&
1531 ' upper_index=',upper_index,&
1532 ' atom=',atom,' first_atom=',first_atom,&
1533 ' last_atom=',last_atom
1534 if (int_index.ge.lower_index) then
1536 if (at_start.eq.0) then
1538 jat_start=first_atom-1+lower_index-int_index_old
1540 jat_start=first_atom
1542 if (lprn) write (iout,*) 'jat_start',jat_start
1543 if (int_index.ge.upper_index) then
1545 jat_end=first_atom-1+upper_index-int_index_old
1550 if (lprn) write (iout,*) 'jat_end',jat_end
1553 end subroutine int_partition
1555 !-----------------------------------------------------------------------------
1557 subroutine hpb_partition
1559 ! implicit real*8 (a-h,o-z)
1560 ! include 'DIMENSIONS'
1564 ! include 'COMMON.SBRIDGE'
1565 ! include 'COMMON.IOUNITS'
1566 ! include 'COMMON.SETUP'
1568 call int_bounds(nhpb,link_start,link_end)
1569 write (iout,*) 'Processor',fg_rank,' CG group',kolor,&
1570 ' absolute rank',MyRank,&
1571 ' nhpb',nhpb,' link_start=',link_start,&
1572 ' link_end',link_end
1578 end subroutine hpb_partition
1580 !-----------------------------------------------------------------------------
1581 ! misc.f in module io_base
1582 !-----------------------------------------------------------------------------
1583 !-----------------------------------------------------------------------------
1585 !-----------------------------------------------------------------------------
1586 subroutine getenv_loc(var, val)
1588 character(*) :: var, val
1591 character(len=2000) :: line
1594 open (196,file='env',status='old',readonly,shared)
1596 ! write(*,*)'looking for ',var
1597 10 read(196,*,err=11,end=11)line
1598 iread=index(line,var)
1599 ! write(*,*)iread,' ',var,' ',line
1600 if (iread.eq.0) go to 10
1601 ! write(*,*)'---> ',line
1607 iread=iread+ilen(var)+1
1608 read (line(iread:),*,err=12,end=12) val
1609 ! write(*,*)'OK: ',var,' = ',val
1615 #elif (defined CRAY)
1616 integer :: lennam,lenval,ierror
1618 ! getenv using a POSIX call, useful on the T3D
1619 ! Sept 1996, comment out error check on advice of H. Pritchard
1622 if(lennam.le.0) stop '--error calling getenv--'
1623 call pxfgetenv(var,lennam,val,lenval,ierror)
1624 !-HP- if(ierror.ne.0) stop '--error returned by pxfgetenv--'
1626 call getenv(var,val)
1630 end subroutine getenv_loc
1631 !-----------------------------------------------------------------------------
1633 !-----------------------------------------------------------------------------
1634 subroutine setup_var
1637 ! implicit real*8 (a-h,o-z)
1638 ! include 'DIMENSIONS'
1639 ! include 'COMMON.IOUNITS'
1640 ! include 'COMMON.GEO'
1641 ! include 'COMMON.VAR'
1642 ! include 'COMMON.INTERACT'
1643 ! include 'COMMON.LOCAL'
1644 ! include 'COMMON.NAMES'
1645 ! include 'COMMON.CHAIN'
1646 ! include 'COMMON.FFIELD'
1647 ! include 'COMMON.SBRIDGE'
1648 ! include 'COMMON.HEADER'
1649 ! include 'COMMON.CONTROL'
1650 ! include 'COMMON.DBASE'
1651 ! include 'COMMON.THREAD'
1652 ! include 'COMMON.TIME1'
1653 ! Set up variable list.
1660 if (itype(i).ne.10) then
1662 if (itype(i).ne.10 .and. itype(i).ne.ntyp1) then
1665 ialph(i,1)=nvar+nside
1669 if (indphi.gt.0) then
1671 else if (indback.gt.0) then
1676 !d write (iout,'(3i4)') (i,ialph(i,1),ialph(i,2),i=2,nres-1)
1678 end subroutine setup_var
1679 !-----------------------------------------------------------------------------
1681 !-----------------------------------------------------------------------------
1682 integer function rescode(iseq,nam,itype)
1684 use io_base, only: ucase
1685 ! implicit real*8 (a-h,o-z)
1686 ! include 'DIMENSIONS'
1687 ! include 'COMMON.NAMES'
1688 ! include 'COMMON.IOUNITS'
1689 character(len=3) :: nam !,ucase
1690 integer :: iseq,itype,i
1692 if (itype.eq.0) then
1695 if (ucase(nam).eq.restyp(i)) then
1704 if (nam(1:1).eq.onelet(i)) then
1711 write (iout,10) iseq,nam
1713 10 format ('**** Error - residue',i4,' has an unresolved name ',a3)
1714 end function rescode
1715 !-----------------------------------------------------------------------------
1717 !-----------------------------------------------------------------------------
1718 ! $Date: 1994/10/05 16:41:52 $
1721 subroutine set_timers
1724 !el real(kind=8) :: tcpu
1725 ! include 'COMMON.TIME1'
1730 ! Diminish the assigned time limit a little so that there is some time to
1732 ! timlim=batime-150.0
1733 ! Calculate the initial time, if it is not zero (e.g. for the SUN).
1735 #if .not. defined(WHAM_RUN) && .not. defined(CLUSTER)
1737 walltime=MPI_WTIME()
1739 time_allreduce=0.0d0
1744 time_scatter_fmat=0.0d0
1745 time_scatter_ginv=0.0d0
1746 time_scatter_fmatmult=0.0d0
1747 time_scatter_ginvmult=0.0d0
1748 time_barrier_e=0.0d0
1749 time_barrier_g=0.0d0
1752 time_lagrangian=0.0d0
1753 time_sumgradient=0.0d0
1754 time_intcartderiv=0.0d0
1755 time_inttocart=0.0d0
1757 time_fricmatmult=0.0d0
1767 time_fricmatmult=0.0d0
1771 !d print *,' in SET_TIMERS stime=',stime
1773 end subroutine set_timers
1774 !-----------------------------------------------------------------------------
1776 logical function stopx(nf)
1777 ! This function returns .true. if one of the following reasons to exit SUMSL
1778 ! occurs. The "reason" code is stored in WHATSUP passed thru a COMMON block:
1780 !... WHATSUP = 0 - go on, no reason to stop. Stopx will return .false.
1781 !... 1 - Time up in current node;
1782 !... 2 - STOP signal was received from another node because the
1783 !... node's task was accomplished (parallel only);
1784 !... -1 - STOP signal was received from another node because of error;
1785 !... -2 - STOP signal was received from another node, because
1786 !... the node's time was up.
1787 ! implicit real*8 (a-h,o-z)
1788 ! include 'DIMENSIONS'
1790 !el use control_data, only:WhatsUp
1793 !el use MPI_data !include 'COMMON.INFO'
1797 !el logical :: ovrtim
1799 ! include 'COMMON.IOUNITS'
1800 ! include 'COMMON.TIME1'
1803 !d print *,'Processor',MyID,' NF=',nf
1804 !d write (iout,*) "stopx: ",nf
1808 ! Finish if time is up.
1812 else if (mod(nf,100).eq.0) then
1813 ! Other processors might have finished. Check this every 100th function
1815 ! Master checks if any other processor has sent accepted conformation(s) to it.
1816 if (MyID.ne.MasterID) call receive_mcm_info
1817 if (MyID.eq.MasterID) call receive_conf
1818 !d print *,'Processor ',MyID,' is checking STOP: nf=',nf
1819 call recv_stop_sig(Kwita)
1820 if (Kwita.eq.-1) then
1821 write (iout,'(a,i4,a,i5)') 'Processor',&
1822 MyID,' has received STOP signal in STOPX; NF=',nf
1823 write (*,'(a,i4,a,i5)') 'Processor',&
1824 MyID,' has received STOP signal in STOPX; NF=',nf
1827 elseif (Kwita.eq.-2) then
1829 'Processor',MyID,' received TIMEUP-STOP signal in SUMSL.'
1831 'Processor',MyID,' received TIMEUP-STOP signal in SUMSL.'
1834 else if (Kwita.eq.-3) then
1836 'Processor',MyID,' received ERROR-STOP signal in SUMSL.'
1838 'Processor',MyID,' received ERROR-STOP signal in SUMSL.'
1852 !d write (iout,*) "stopx set at .false."
1856 ! Check for FOUND_NAN flag
1858 write(iout,*)" *** stopx : Found a NaN"
1864 ! Finish if time is up.
1867 else if (cutoffviol) then
1876 !-----------------------------------------------------------------------------
1878 logical function stopx(nf)
1880 ! ..................................................................
1883 ! THIS FUNCTION MAY SERVE AS THE STOPX (ASYNCHRONOUS INTERRUPTION)
1884 ! FUNCTION FOR THE NL2SOL (NONLINEAR LEAST-SQUARES) PACKAGE AT
1885 ! THOSE INSTALLATIONS WHICH DO NOT WISH TO IMPLEMENT A
1888 ! *****ALGORITHM NOTES...
1889 ! AT INSTALLATIONS WHERE THE NL2SOL SYSTEM IS USED
1890 ! INTERACTIVELY, THIS DUMMY STOPX SHOULD BE REPLACED BY A
1891 ! FUNCTION THAT RETURNS .TRUE. IF AND ONLY IF THE INTERRUPT
1892 ! (BREAK) KEY HAS BEEN PRESSED SINCE THE LAST CALL ON STOPX.
1894 ! $$$ MODIFIED FOR USE AS THE TIMER ROUTINE.
1895 ! $$$ WHEN THE TIME LIMIT HAS BEEN
1896 ! $$$ REACHED STOPX IS SET TO .TRUE AND INITIATES (IN ITSUM)
1897 ! $$$ AND ORDERLY EXIT OUT OF SUMSL. IF ARRAYS IV AND V ARE
1898 ! $$$ SAVED, THE SUMSL ROUTINES CAN BE RESTARTED AT THE SAME
1899 ! $$$ POINT AT WHICH THEY WERE INTERRUPTED.
1901 ! ..................................................................
1903 ! include 'DIMENSIONS'
1906 ! include 'COMMON.IOUNITS'
1907 ! include 'COMMON.TIME1'
1909 ! include 'COMMON.INFO'
1912 !d print *,'Processor',MyID,' NF=',nf
1915 ! Finish if time is up.
1918 else if (mod(nf,100).eq.0) then
1919 ! Other processors might have finished. Check this every 100th function
1921 !d print *,'Processor ',MyID,' is checking STOP: nf=',nf
1922 call recv_stop_sig(Kwita)
1923 if (Kwita.eq.-1) then
1924 write (iout,'(a,i4,a,i5)') 'Processor',&
1925 MyID,' has received STOP signal in STOPX; NF=',nf
1926 write (*,'(a,i4,a,i5)') 'Processor',&
1927 MyID,' has received STOP signal in STOPX; NF=',nf
1939 !-----------------------------------------------------------------------------
1940 logical function ovrtim()
1942 ! include 'DIMENSIONS'
1943 ! include 'COMMON.IOUNITS'
1944 ! include 'COMMON.TIME1'
1945 !el real(kind=8) :: tcpu
1946 real(kind=8) :: curtim
1949 curtim = MPI_Wtime()-walltime
1953 ! curtim is the current time in seconds.
1954 ! write (iout,*) "curtim",curtim," timlim",timlim," safety",safety
1956 if (curtim .ge. timlim - safety) then
1957 write (iout,'(a,f10.2,a,f10.2,a,f10.2,a)') &
1958 "***************** Elapsed time (",curtim,&
1959 " s) is within the safety limit (",safety,&
1960 " s) of the allocated time (",timlim," s). Terminating."
1968 !elwrite (iout,*) "ovrtim",ovrtim
1971 !-----------------------------------------------------------------------------
1972 real(kind=8) function tcpu()
1974 ! include 'COMMON.TIME1'
1975 real(kind=8) :: seconds
1977 !***************************
1978 ! Next definition for EAGLE (ibm-es9000)
1979 real(kind=8) :: micseconds
1981 tcpu=cputime(micseconds,rcode)
1982 tcpu=(micseconds/1.0E6) - stime
1983 !***************************
1986 !***************************
1987 ! Next definitions for sun
1988 REAL(kind=8) :: ECPU,ETIME,ETCPU
1989 real(kind=8),dimension(2) :: tarray
1992 !***************************
1995 !***************************
1996 ! Next definitions for ksr
1997 ! this function uses the ksr timer ALL_SECONDS from the PMON library to
1998 ! return the elapsed time in seconds
1999 tcpu= all_seconds() - stime
2000 !***************************
2003 !***************************
2004 ! Next definitions for sgi
2005 real(kind=4) :: timar(2), etime
2006 seconds = etime(timar)
2007 !d print *,'seconds=',seconds,' stime=',stime
2010 tcpu=seconds - stime
2011 !***************************
2015 !***************************
2016 ! Next definitions for sgi
2017 real(kind=4) :: timar(2), etime
2018 seconds = etime(timar)
2019 !d print *,'seconds=',seconds,' stime=',stime
2022 tcpu=seconds - stime
2023 !***************************
2028 !***************************
2029 ! Next definitions for Cray
2031 ! curdat=curdat(1:9)
2032 ! call clock(curtim)
2033 ! curtim=curtim(1:8)
2036 !***************************
2039 !***************************
2040 ! Next definitions for RS6000
2041 integer(kind=4) :: i1,mclock
2043 tcpu = (i1+0.0D0)/100.0D0
2046 !***************************
2047 ! next definitions for windows NT Digital fortran
2048 real(kind=4) :: time_real
2049 call cpu_time(time_real)
2053 !***************************
2054 ! next definitions for windows NT Digital fortran
2055 real(kind=4) :: time_real
2056 call cpu_time(time_real)
2062 !-----------------------------------------------------------------------------
2064 subroutine dajczas(rntime,hrtime,mintime,sectime)
2066 ! include 'COMMON.IOUNITS'
2067 integer :: ihr,imn,isc
2068 real(kind=8) :: rntime,hrtime,mintime,sectime
2069 hrtime=rntime/3600.0D0
2071 mintime=aint((rntime-3600.0D0*hrtime)/60.0D0)
2072 sectime=aint((rntime-3600.0D0*hrtime-60.0D0*mintime)+0.5D0)
2073 if (sectime.eq.60.0D0) then
2075 mintime=mintime+1.0D0
2080 write (iout,328) ihr,imn,isc
2081 328 FORMAT(//'***** Computation time: ',I4 ,' hours ',I2 ,&
2082 ' minutes ', I2 ,' seconds *****')
2084 end subroutine dajczas
2085 !-----------------------------------------------------------------------------
2086 subroutine print_detailed_timing
2089 ! implicit real*8 (a-h,o-z)
2090 ! include 'DIMENSIONS'
2094 ! include 'COMMON.IOUNITS'
2095 ! include 'COMMON.TIME1'
2096 ! include 'COMMON.SETUP'
2097 real(kind=8) :: time1,time_barrier
2098 time_barrier = 0.0d0
2102 write (iout,'(80(1h=)/a/(80(1h=)))') &
2103 "Details of FG communication time"
2104 write (*,'(7(a40,1pe15.5/),40(1h-)/a40,1pe15.5/80(1h=))') &
2105 "BROADCAST:",time_bcast,"REDUCE:",time_reduce,&
2106 "GATHER:",time_gather,&
2107 "SCATTER:",time_scatter,"SENDRECV:",time_sendrecv,&
2108 "BARRIER ene",time_barrier_e,&
2109 "BARRIER grad",time_barrier_g,&
2111 time_bcast+time_reduce+time_gather+time_scatter+time_sendrecv
2112 write (*,*) fg_rank,myrank,&
2113 ': Total wall clock time',time1-walltime,' sec'
2114 write (*,*) "Processor",fg_rank,myrank,&
2115 ": BROADCAST time",time_bcast," REDUCE time",&
2116 time_reduce," GATHER time",time_gather," SCATTER time",&
2118 " SCATTER fmatmult",time_scatter_fmatmult,&
2119 " SCATTER ginvmult",time_scatter_ginvmult,&
2120 " SCATTER fmat",time_scatter_fmat,&
2121 " SCATTER ginv",time_scatter_ginv,&
2122 " SENDRECV",time_sendrecv,&
2123 " BARRIER ene",time_barrier_e,&
2124 " BARRIER GRAD",time_barrier_g,&
2125 " BCAST7",time_bcast7," BCASTC",time_bcastc,&
2126 " BCASTW",time_bcastw," ALLREDUCE",time_allreduce,&
2128 time_bcast+time_reduce+time_gather+time_scatter+ &
2129 time_sendrecv+time_barrier+time_bcastc
2131 write (*,*) "Processor",fg_rank,myrank," enecalc",time_enecalc
2132 write (*,*) "Processor",fg_rank,myrank," sumene",time_sumene
2133 write (*,*) "Processor",fg_rank,myrank," intfromcart",&
2135 write (*,*) "Processor",fg_rank,myrank," vecandderiv",&
2137 write (*,*) "Processor",fg_rank,myrank," setmatrices",&
2139 write (*,*) "Processor",fg_rank,myrank," ginvmult",&
2141 write (*,*) "Processor",fg_rank,myrank," fricmatmult",&
2143 write (*,*) "Processor",fg_rank,myrank," inttocart",&
2145 write (*,*) "Processor",fg_rank,myrank," sumgradient",&
2147 write (*,*) "Processor",fg_rank,myrank," intcartderiv",&
2149 if (fg_rank.eq.0) then
2150 write (*,*) "Processor",fg_rank,myrank," lagrangian",&
2152 write (*,*) "Processor",fg_rank,myrank," cartgrad",&
2156 end subroutine print_detailed_timing
2158 !-----------------------------------------------------------------------------
2159 !-----------------------------------------------------------------------------