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$ATTRIBUTES C :: proc_proc
101 ! include 'COMMON.IOUNITS'
102 ! include 'COMMON.CHAIN'
103 ! include 'COMMON.INTERACT'
104 ! include 'COMMON.GEO'
105 ! include 'COMMON.LOCAL'
106 ! include 'COMMON.TORSION'
107 ! include 'COMMON.FFIELD'
108 ! include 'COMMON.SBRIDGE'
109 ! include 'COMMON.MCM'
110 ! include 'COMMON.MINIM'
111 ! include 'COMMON.DERIV'
112 ! include 'COMMON.SPLITELE'
114 ! Common blocks from the diagonalization routines
115 !el integer :: IR,IW,IP,IJK,IPK,IDAF,NAV,IODA(400)
116 !el integer :: KDIAG,ICORFL,IXDR
117 !el COMMON /IOFILE/ IR,IW,IP,IJK,IPK,IDAF,NAV,IODA
118 !el COMMON /MACHSW/ KDIAG,ICORFL,IXDR
120 ! real*8 text1 /'initial_i'/
124 integer :: i,j,k,l,ichir1,ichir2,iblock,m,maxit
126 #if .not. defined(WHAM_RUN) && .not. defined(CLUSTER)
129 ! NaNQ initialization
133 idumm=proc_proc(rr,i)
134 #elif defined(WHAM_RUN)
143 allocate(MovTypID(-1:MaxMoveType+1))
144 MovTypID=(/'pool ','chain regrow ',&
145 'multi-bond ','phi ','theta ',&
146 'side chain ','total '/)
149 ! The following is just to define auxiliary variables used in angle conversion
152 pi=4.0D0*datan(1.0D0)
157 rad2deg=1.0D0/deg2rad
158 angmin=10.0D0*deg2rad
185 !rc for write_rmsbank1
187 !dr include secondary structure prediction bias
198 #if defined(WHAM_RUN) || defined(CLUSTER)
202 ! CSA I/O units (separated from others especially for Jooyoung)
213 icsa_bank_reminimized=38
216 !rc for ifc error 118
251 #if defined(WHAM_RUN) || defined(CLUSTER)
253 ! setting the mpi variables for WHAM
260 ! Set default weights of the energy terms.
262 wsc=1.0D0 ! in wham: wlong=1.0D0
271 ! print '(a,$)','Inside initialize'
272 ! call memmon_print_usage()
306 ! athet(j,i,ichir1,ichir2)=0.0D0
307 ! bthet(j,i,ichir1,ichir2)=0.0D0
327 ! gaussc(l,k,j,i)=0.0D0
335 ! do i=-maxtor,maxtor
337 !c write (iout,*) "TU DOCHODZE",i,itortyp(i)
339 ! do j=-maxtor,maxtor
341 ! v1(k,j,i,iblock)=0.0D0
342 ! v2(k,j,i,iblock)=0.0D0
348 ! do i=-maxtor,maxtor
349 ! do j=-maxtor,maxtor
350 ! do k=-maxtor,maxtor
352 ! v1c(1,l,i,j,k,iblock)=0.0D0
353 ! v1s(1,l,i,j,k,iblock)=0.0D0
354 ! v1c(2,l,i,j,k,iblock)=0.0D0
355 ! v1s(2,l,i,j,k,iblock)=0.0D0
359 ! v2c(m,l,i,j,k,iblock)=0.0D0
360 ! v2s(m,l,i,j,k,iblock)=0.0D0
372 ! Initialize the bridge arrays
391 ! Initialize variables used in minimization.
400 ! Initialize the variables responsible for the mode of gradient storage.
406 allocate(iww(max_eneW))
409 if (print_order(i).eq.j) then
410 iww(print_order(i))=j
418 #if defined(WHAM_RUN) || defined(CLUSTER)
421 ! allocate(ww0(max_eneW))
422 ! ww0 = reshape((/1.0d0,1.0d0,1.0d0,1.0d0,1.0d0,1.0d0,1.0d0,1.0d0,&
423 ! 1.0d0,1.0d0,1.0d0,1.0d0,1.0d0,1.0d0,1.0d0,1.0d0,0.4d0,1.0d0,&
424 ! 1.0d0,0.0d0,0.0/), shape(ww0))
427 ! Set timers and counters for the respective routines
447 ! Initialize constants used to split the energy into long- and short-range
453 nprint_ene=nprint_ene-1
456 end subroutine initialize
457 !-----------------------------------------------------------------------------
458 subroutine init_int_table
460 use geometry, only:int_bounds1
463 ! implicit real*8 (a-h,o-z)
464 ! include 'DIMENSIONS'
467 integer,dimension(15) :: blocklengths,displs
469 ! include 'COMMON.CONTROL'
470 ! include 'COMMON.SETUP'
471 ! include 'COMMON.CHAIN'
472 ! include 'COMMON.INTERACT'
473 ! include 'COMMON.LOCAL'
474 ! include 'COMMON.SBRIDGE'
475 ! include 'COMMON.TORCNSTR'
476 ! include 'COMMON.IOUNITS'
477 ! include 'COMMON.DERIV'
478 ! include 'COMMON.CONTACTS'
479 !el integer,dimension(0:nfgtasks) :: iturn3_start_all,iturn3_end_all,&
480 !el iturn4_start_all,iturn4_end_all,iatel_s_all,iatel_e_all !(0:max_fg_procs)
481 !el integer,dimension(nres,0:nfgtasks) :: ielstart_all,&
482 !el ielend_all !(maxres,0:max_fg_procs-1)
483 !el integer,dimension(0:nfgtasks-1) :: ntask_cont_from_all,&
484 !el ntask_cont_to_all !(0:max_fg_procs-1),
485 !el integer,dimension(0:nfgtasks-1,0:nfgtasks-1) :: itask_cont_from_all,&
486 !el itask_cont_to_all !(0:max_fg_procs-1,0:max_fg_procs-1)
488 !el common /przechowalnia/ iturn3_start_all,iturn3_end_all,&
489 !el iturn4_start_all,iturn4_end_all,iatel_s_all,iatel_e_all,&
490 !el ielstart_all,ielend_all,ntask_cont_from_all,itask_cont_from_all,&
491 !el ntask_cont_to_all,itask_cont_to_all
493 integer :: FG_GROUP,CONT_FROM_GROUP,CONT_TO_GROUP
494 logical :: scheck,lprint,flag
497 integer :: ind_scint=0,ind_scint_old,ii,jj,i,j,iint,itmp
498 integer :: ind_scint_nucl=0
500 integer :: my_sc_int(0:nfgtasks-1),my_ele_int(0:nfgtasks-1)
501 integer :: my_sc_intt(0:nfgtasks),my_ele_intt(0:nfgtasks)
502 integer :: n_sc_int_tot,my_sc_inde,my_sc_inds,ind_sctint,npept
503 integer :: n_sc_int_tot_nucl,my_sc_inde_nucl,my_sc_inds_nucl, &
504 ind_sctint_nucl,npept_nucl
506 integer :: nele_int_tot,my_ele_inds,my_ele_inde,ind_eleint_old,&
507 ind_eleint,ijunk,nele_int_tot_vdw,my_ele_inds_vdw,&
508 my_ele_inde_vdw,ind_eleint_vdw,ind_eleint_vdw_old,&
509 nscp_int_tot,my_scp_inds,my_scp_inde,ind_scpint,&
510 ind_scpint_old,nsumgrad,nlen,ngrad_start,ngrad_end,&
511 ierror,k,ierr,iaux,ncheck_to,ncheck_from,ind_typ,&
513 integer :: nele_int_tot_nucl,my_ele_inds_nucl,my_ele_inde_nucl,&
514 ind_eleint_old_nucl,ind_eleint_nucl,nele_int_tot_vdw_nucl,&
515 my_ele_inds_vdw_nucl,my_ele_inde_vdw_nucl,ind_eleint_vdw_nucl,&
516 ind_eleint_vdw_old_nucl,nscp_int_tot_nucl,my_scp_inds_nucl,&
517 my_scp_inde_nucl,ind_scpint_nucl,ind_scpint_old_nucl,impishi
518 ! integer,dimension(5) :: nct_molec,nnt_molec
519 !el allocate(itask_cont_from(0:nfgtasks-1)) !(0:max_fg_procs-1)
520 !el allocate(itask_cont_to(0:nfgtasks-1)) !(0:max_fg_procs-1)
522 !... Determine the numbers of start and end SC-SC interaction
523 !... to deal with by current processor.
524 !write (iout,*) '******INIT_INT_TABLE nres=',nres,' nnt=',nnt,' nct=',nct
526 itask_cont_from(i)=fg_rank
527 itask_cont_to(i)=fg_rank
532 if (nres_molec(i).eq.0) cycle
533 itmp=itmp+nres_molec(i)
534 if (itype(itmp,i).eq.ntyp1_molec(i)) then
540 ! nct_molec(1)=nres_molec(1)-1
543 itmp=itmp+nres_molec(i-1)
544 if (itype(itmp+1,i).eq.ntyp1_molec(i)) then
550 print *,"nres_molec",nres_molec(:)
551 print *,"nnt_molec",nnt_molec(:)
552 print *,"nct_molec",nct_molec(:)
555 write (iout,*)'INIT_INT_TABLE nres=',nres,' nnt=',nnt,' nct=',nct
556 n_sc_int_tot=(nct_molec(1)-nnt+1)*(nct_molec(1)-nnt)/2-nss
557 call int_bounds(n_sc_int_tot,my_sc_inds,my_sc_inde)
558 !write (iout,*) 'INIT_INT_TABLE nres=',nres,' nnt=',nnt,' nct=',nct
560 write (iout,*) 'Processor',fg_rank,' CG group',kolor,&
561 ' absolute rank',MyRank,&
562 ' n_sc_int_tot',n_sc_int_tot,' my_sc_inds=',my_sc_inds,&
563 ' my_sc_inde',my_sc_inde
568 if(.not.allocated(ielstart_all)) then
569 !el common /przechowalnia/
570 allocate(iturn3_start_all(0:nfgtasks))
571 allocate(iturn3_end_all(0:nfgtasks))
572 allocate(iturn4_start_all(0:nfgtasks))
573 allocate(iturn4_end_all(0:nfgtasks))
574 allocate(iatel_s_all(0:nfgtasks))
575 allocate(iatel_e_all(0:nfgtasks))
576 allocate(ielstart_all(nres,0:nfgtasks-1))
577 allocate(ielend_all(nres,0:nfgtasks-1))
579 allocate(ntask_cont_from_all(0:nfgtasks-1))
580 allocate(ntask_cont_to_all(0:nfgtasks-1))
581 allocate(itask_cont_from_all(0:nfgtasks-1,0:nfgtasks-1))
582 allocate(itask_cont_to_all(0:nfgtasks-1,0:nfgtasks-1))
586 print *,"NCT",nct_molec(1),nct
587 do i=1,nres !el !maxres
601 !d write (iout,*) 'ns=',ns,' nss=',nss,' ihpb,jhpb',
602 !d & (ihpb(i),jhpb(i),i=1,nss)
603 ! print *,nnt,nct_molec(1)
604 do i=nnt,nct_molec(1)-1
609 if (ihpb(ii).eq.i+nres) then
616 ! print *,'i=',i,' scheck=',scheck,' jj=',jj
617 !d write (iout,*) 'i=',i,' scheck=',scheck,' jj=',jj
621 ! write (iout,*) 'jj=i+1'
622 call int_partition(ind_scint,my_sc_inds,my_sc_inde,i,&
623 iatsc_s,iatsc_e,i+2,nct_molec(1),nint_gr(i),istart(i,1),iend(i,1),*12)
629 else if (jj.eq.nct_molec(1)) then
631 ! write (iout,*) 'jj=nct'
632 call int_partition(ind_scint,my_sc_inds,my_sc_inde,i,&
633 iatsc_s,iatsc_e,i+1,nct_molec(1)-1,nint_gr(i),istart(i,1),iend(i,1),*12)
637 iend(i,1)=nct_molecule(1)-1
641 call int_partition(ind_scint,my_sc_inds,my_sc_inde,i,&
642 iatsc_s,iatsc_e,i+1,jj-1,nint_gr(i),istart(i,1),iend(i,1),*12)
644 call int_partition(ind_scint,my_sc_inds,my_sc_inde,i,&
645 iatsc_s,iatsc_e,jj+1,nct_molec(1),nint_gr(i),istart(i,ii),iend(i,ii),*12)
652 iend(i,2)=nct_molec(1)
657 ! print *,"i for EVDW",iatsc_s,iatsc_e,istart(i,1),iend(i,1),&
658 ! i+1,nct_molec(1),nint_gr(i),ind_scint,my_sc_inds,my_sc_inde,i
659 call int_partition(ind_scint,my_sc_inds,my_sc_inde,i,&
660 iatsc_s,iatsc_e,i+1,nct_molec(1),nint_gr(i), &
661 istart(i,1),iend(i,1),*12)
662 ! print *,"i for EVDW",iatsc_s,iatsc_e,istart(i,1),iend(i,1)
666 iend(i,1)=nct_molec(1)
667 ind_scint=ind_scint+nct_molec(1)-i
671 ind_scint_old=ind_scint
675 ! print *,"i for EVDW",iatsc_s,iatsc_e,istart(i,1),iend(i,1)
681 if (iatsc_s.eq.0) iatsc_s=1
682 !----------------- scaling for nucleic acid GB
683 n_sc_int_tot_nucl=(nct_molec(2)-nnt_molec(2)+1)*(nct_molec(2)-nnt_molec(2))/2
684 call int_bounds(n_sc_int_tot_nucl,my_sc_inds_nucl,my_sc_inde_nucl)
685 !write (iout,*) 'INIT_INT_TABLE nres=',nres,' nnt=',nnt,' nct=',nct
687 write (iout,*) 'Processor',fg_rank,' CG group',kolor,&
688 ' absolute rank',MyRank,&
689 ' n_sc_int_tot',n_sc_int_tot_nucl,' my_sc_inds=',my_sc_inds_nucl,&
690 ' my_sc_inde',my_sc_inde_nucl
694 do i=1,nres !el !maxres
702 iscpstart_nucl(i,j)=0
706 do i=nnt_molec(2),nct_molec(2)-1
708 call int_partition(ind_scint_nucl,my_sc_inds_nucl,my_sc_inde_nucl,i,&
709 iatsc_s_nucl,iatsc_e_nucl,i+1,nct_molec(2),nint_gr_nucl(i), &
710 istart_nucl(i,1),iend_nucl(i,1),*112)
711 print *,istart_nucl(i,1)
714 if (iatsc_s_nucl.eq.0) iatsc_s_nucl=1
715 print *,"tu mam",iatsc_s_nucl,iatsc_e_nucl
718 if (lprint) write (*,*) 'Processor',fg_rank,' CG Group',kolor,&
719 ' absolute rank',myrank,' iatsc_s=',iatsc_s,' iatsc_e=',iatsc_e
723 write (iout,'(a)') 'Interaction array:'
725 write (iout,'(i3,2(2x,2i3))') &
726 i,(istart(i,iint),iend(i,iint),iint=1,nint_gr(i))
730 write (iout,'(a)') 'Interaction array2:'
731 do i=iatsc_s_nucl,iatsc_e_nucl
732 write (iout,'(i3,2(2x,2i4))') &
733 i,(istart_nucl(i,iint),iend_nucl(i,iint),iint=1,nint_gr_nucl(i))
736 ispp=4 !?? wham ispp=2
738 ! Now partition the electrostatic-interaction array
739 if (nres_molec(1).eq.0) then
741 elseif (itype(nres_molec(1),1).eq.ntyp1_molec(1)) then
742 npept=nres_molec(1)-nnt-1
744 npept=nres_molec(1)-nnt
746 nele_int_tot=(npept-ispp)*(npept-ispp+1)/2
747 call int_bounds(nele_int_tot,my_ele_inds,my_ele_inde)
749 write (*,*) 'Processor',fg_rank,' CG group',kolor,&
750 ' absolute rank',MyRank,&
751 ' nele_int_tot',nele_int_tot,' my_ele_inds=',my_ele_inds,&
752 ' my_ele_inde',my_ele_inde
757 ! if (itype(nres_molec(1),1).eq.ntyp1_molec(1)) then
758 ! nct_molec(1)=nres_molec(1)-1
760 ! nct_molec(1)=nres_molec(1)
762 ! print *,"nct",nct,nct_molec(1),itype(nres_molec(1),1),ntyp_molec(1)
763 do i=nnt,nct_molec(1)-3
765 call int_partition(ind_eleint,my_ele_inds,my_ele_inde,i,&
766 iatel_s,iatel_e,i+ispp,nct_molec(1)-1,ijunk,ielstart(i),ielend(i),*13)
769 if (iatel_s.eq.0) iatel_s=1
770 !----------now nucleic acid
771 ! if (itype(nres_molec(2),2).eq.ntyp1_molec(2)) then
772 npept_nucl=nct_molec(2)-nnt_molec(2)
774 ! npept_nucl=nct_molec(2)-nnt_molec(2)
776 nele_int_tot_nucl=(npept_nucl-ispp)*(npept_nucl-ispp+1)/2
777 call int_bounds(nele_int_tot_nucl,my_ele_inds_nucl,my_ele_inde_nucl)
779 write (*,*) 'Processor',fg_rank,' CG group',kolor,&
780 ' absolute rank',MyRank,&
781 ' nele_int_tot',nele_int_tot,' my_ele_inds=',my_ele_inds,&
782 ' my_ele_inde',my_ele_inde
786 ind_eleint_old_nucl=0
787 ! if (itype(nres_molec(1),1).eq.ntyp1_molec(1)) then
788 ! nct_molec(1)=nres_molec(1)-1
790 ! nct_molec(1)=nres_molec(1)
792 ! print *,"nct",nct,nct_molec(1),itype(nres_molec(1),1),ntyp_molec(1)
793 do i=nnt_molec(2),nct_molec(2)-3
795 call int_partition(ind_eleint_nucl,my_ele_inds_nucl,my_ele_inde_nucl,i,&
796 iatel_s_nucl,iatel_e_nucl,i+ispp,nct_molec(2)-1,&
797 ijunk,ielstart_nucl(i),ielend_nucl(i),*113)
800 if (iatel_s_nucl.eq.0) iatel_s_nucl=1
802 nele_int_tot_vdw=(npept-2)*(npept-2+1)/2
803 ! write (iout,*) "nele_int_tot_vdw",nele_int_tot_vdw
804 call int_bounds(nele_int_tot_vdw,my_ele_inds_vdw,my_ele_inde_vdw)
805 ! write (iout,*) "my_ele_inds_vdw",my_ele_inds_vdw,
806 ! & " my_ele_inde_vdw",my_ele_inde_vdw
811 do i=nnt,nct_molec(1)-3
813 call int_partition(ind_eleint_vdw,my_ele_inds_vdw,&
815 iatel_s_vdw,iatel_e_vdw,i+2,nct_molec(1)-1,ijunk,ielstart_vdw(i),&
817 ! write (iout,*) i," ielstart_vdw",ielstart_vdw(i),
818 ! & " ielend_vdw",ielend_vdw(i)
820 if (iatel_s_vdw.eq.0) iatel_s_vdw=1
822 if (iatel_s.eq.0) iatel_s=1
823 if (iatel_s_vdw.eq.0) iatel_s_vdw=1
824 nele_int_tot_vdw_nucl=(npept_nucl-2)*(npept_nucl-2+1)/2
825 ! write (iout,*) "nele_int_tot_vdw",nele_int_tot_vdw
826 call int_bounds(nele_int_tot_vdw_nucl,my_ele_inds_vdw_nucl,&
827 my_ele_inde_vdw_nucl)
828 ! write (iout,*) "my_ele_inds_vdw",my_ele_inds_vdw,
829 ! & " my_ele_inde_vdw",my_ele_inde_vdw
830 ind_eleint_vdw_nucl=0
831 ind_eleint_vdw_old_nucl=0
834 do i=nnt_molec(2),nct_molec(2)-3
836 call int_partition(ind_eleint_vdw_nucl,my_ele_inds_vdw_nucl,&
837 my_ele_inde_vdw_nucl,i,&
838 iatel_s_vdw_nucl,iatel_e_vdw_nucl,i+2,nct_molec(2)-1,&
839 ijunk,ielstart_vdw_nucl(i),&
841 ! write (iout,*) i," ielstart_vdw",ielstart_vdw(i),
842 ! & " ielend_vdw",ielend_vdw(i)
844 if (iatel_s_vdw.eq.0) iatel_s_vdw_nucl=1
849 iatel_e=nct_molec(1)-5 ! ?? wham iatel_e=nct-3
851 ielstart(i)=i+4 ! ?? wham +2
852 ielend(i)=nct_molec(1)-1
855 iatel_e_vdw=nct_molec(1)-3
856 do i=iatel_s_vdw,iatel_e_vdw
858 ielend_vdw(i)=nct_molec(1)-1
862 write (*,'(a)') 'Processor',fg_rank,' CG group',kolor,&
863 ' absolute rank',MyRank
864 write (iout,*) 'Electrostatic interaction array:'
866 write (iout,'(i3,2(2x,2i3))') i,ielstart(i),ielend(i)
872 ! Partition the SC-p interaction array
874 nscp_int_tot=(npept-iscp+1)*(npept-iscp+1)
875 call int_bounds(nscp_int_tot,my_scp_inds,my_scp_inde)
876 if (lprint) write (iout,*) 'Processor',fg_rank,' CG group',kolor,&
877 ' absolute rank',myrank,&
878 ' nscp_int_tot',nscp_int_tot,' my_scp_inds=',my_scp_inds,&
879 ' my_scp_inde',my_scp_inde
884 do i=nnt,nct_molec(1)-1
885 if (i.lt.nnt+iscp) then
886 !d write (iout,*) 'i.le.nnt+iscp'
887 call int_partition(ind_scpint,my_scp_inds,my_scp_inde,i,&
888 iatscp_s,iatscp_e,i+iscp,nct_molec(1),nscp_gr(i),iscpstart(i,1),&
890 else if (i.gt.nct-iscp) then
891 !d write (iout,*) 'i.gt.nct-iscp'
892 call int_partition(ind_scpint,my_scp_inds,my_scp_inde,i,&
893 iatscp_s,iatscp_e,nnt,i-iscp,nscp_gr(i),iscpstart(i,1),&
896 call int_partition(ind_scpint,my_scp_inds,my_scp_inde,i,&
897 iatscp_s,iatscp_e,nnt,i-iscp,nscp_gr(i),iscpstart(i,1),&
900 call int_partition(ind_scpint,my_scp_inds,my_scp_inde,i,&
901 iatscp_s,iatscp_e,i+iscp,nct_molec(1),nscp_gr(i),iscpstart(i,ii),&
906 print *,"before inloop3",iatscp_s,iatscp_e,iscp_nucl
907 nscp_int_tot_nucl=(npept_nucl-iscp_nucl+1)*(npept_nucl-iscp_nucl+1)
908 call int_bounds(nscp_int_tot_nucl,my_scp_inds_nucl,my_scp_inde_nucl)
909 if (lprint) write (iout,*) 'Processor',fg_rank,' CG group',kolor,&
910 ' absolute rank',myrank,&
911 ' nscp_int_tot',nscp_int_tot_nucl,' my_scp_inds=',my_scp_inds_nucl,&
912 ' my_scp_inde',my_scp_inde_nucl
913 print *,"nscp_int_tot_nucl",nscp_int_tot_nucl,my_scp_inds_nucl,my_scp_inde_nucl
917 ind_scpint_old_nucl=0
918 do i=nnt_molec(2),nct_molec(2)-1
919 print *,"inloop3",i,nnt_molec(2)+iscp,nct_molec(2)-iscp
920 if (i.lt.nnt_molec(2)+iscp) then
921 !d write (iout,*) 'i.le.nnt+iscp'
922 call int_partition(ind_scpint_nucl,my_scp_inds_nucl,&
923 my_scp_inde_nucl,i,iatscp_s_nucl,iatscp_e_nucl,i+iscp,&
924 nct_molec(2),nscp_gr_nucl(i),iscpstart_nucl(i,1),&
925 iscpend_nucl(i,1),*114)
926 else if (i.gt.nct_molec(2)-iscp) then
927 !d write (iout,*) 'i.gt.nct-iscp'
928 call int_partition(ind_scpint_nucl,my_scp_inds_nucl,&
930 iatscp_s_nucl,iatscp_e_nucl,nnt_molec(2),i-iscp,nscp_gr_nucl(i),&
931 iscpstart_nucl(i,1),&
932 iscpend_nucl(i,1),*114)
934 call int_partition(ind_scpint_nucl,my_scp_inds_nucl,&
935 my_scp_inde_nucl,i,iatscp_s_nucl,iatscp_e_nucl,nnt_molec(2),&
936 i-iscp,nscp_gr_nucl(i),iscpstart_nucl(i,1),&
937 iscpend_nucl(i,1),*114)
939 call int_partition(ind_scpint_nucl,my_scp_inds_nucl,&
940 my_scp_inde_nucl,i,iatscp_s_nucl,iatscp_e_nucl,i+iscp,&
941 nct_molec(2),nscp_gr_nucl(i),iscpstart_nucl(i,ii),&
942 iscpend_nucl(i,ii),*114)
946 print *, "after inloop3",iatscp_s_nucl,iatscp_e_nucl
947 if (iatscp_s_nucl.eq.0) iatscp_s_nucl=1
950 iatscp_e=nct_molec(1)-1
951 do i=nnt,nct_molec(1)-1
952 if (i.lt.nnt+iscp) then
954 iscpstart(i,1)=i+iscp
955 iscpend(i,1)=nct_molec(1)
956 elseif (i.gt.nct-iscp) then
964 iscpstart(i,2)=i+iscp
965 iscpend(i,2)=nct_molec(1)
969 if (iatscp_s.eq.0) iatscp_s=1
971 write (iout,'(a)') 'SC-p interaction array:'
972 do i=iatscp_s,iatscp_e
973 write (iout,'(i3,2(2x,2i3))') &
974 i,(iscpstart(i,j),iscpend(i,j),j=1,nscp_gr(i))
977 ! Partition local interactions
979 call int_bounds(nres_molec(1)-2,loc_start,loc_end)
980 loc_start=loc_start+1
982 call int_bounds(nres_molec(2)-2,loc_start_nucl,loc_end_nucl)
983 loc_start_nucl=loc_start_nucl+1+nres_molec(1)
984 loc_end_nucl=loc_end_nucl+1+nres_molec(1)
985 call int_bounds(nres_molec(1)-2,ithet_start,ithet_end)
986 ithet_start=ithet_start+2
987 ithet_end=ithet_end+2
988 call int_bounds(nres_molec(2)-2,ithet_nucl_start,ithet_nucl_end)
989 ithet_nucl_start=ithet_nucl_start+2+nres_molec(1)
990 ithet_nucl_end=ithet_nucl_end+2+nres_molec(1)
991 call int_bounds(nct_molec(1)-nnt-2,iturn3_start,iturn3_end)
992 iturn3_start=iturn3_start+nnt
993 iphi_start=iturn3_start+2
994 iturn3_end=iturn3_end+nnt
995 iphi_end=iturn3_end+2
996 iturn3_start=iturn3_start-1
997 iturn3_end=iturn3_end-1
998 call int_bounds(nct_molec(2)-nnt_molec(2)-2,iphi_nucl_start,iphi_nucl_end)
999 iphi_nucl_start=iphi_nucl_start+nnt_molec(2)+2
1000 iphi_nucl_end=iphi_nucl_end+nnt_molec(2)+2
1001 print *,"KURDE",iphi_nucl_start,iphi_nucl_end
1002 call int_bounds(nres_molec(1)-3,itau_start,itau_end)
1003 itau_start=itau_start+3
1005 call int_bounds(nres_molec(1)-3,iphi1_start,iphi1_end)
1006 iphi1_start=iphi1_start+3
1007 iphi1_end=iphi1_end+3
1008 call int_bounds(nct_molec(1)-nnt-3,iturn4_start,iturn4_end)
1009 iturn4_start=iturn4_start+nnt
1010 iphid_start=iturn4_start+2
1011 iturn4_end=iturn4_end+nnt
1012 iphid_end=iturn4_end+2
1013 iturn4_start=iturn4_start-1
1014 iturn4_end=iturn4_end-1
1015 ! print *,"TUTUTU",nres_molec(1),nres
1016 call int_bounds(nres_molec(1)-2,ibond_start,ibond_end)
1017 ibond_start=ibond_start+1
1018 ibond_end=ibond_end+1
1019 ! print *,ibond_start,ibond_end
1020 call int_bounds(nct_molec(1)-nnt,ibondp_start,ibondp_end)
1021 ibondp_start=ibondp_start+nnt
1022 ibondp_end=ibondp_end+nnt
1023 call int_bounds(nres_molec(2)-2,ibond_nucl_start,ibond_nucl_end)
1024 ibond_nucl_start=ibond_nucl_start+nnt_molec(2)-1
1025 ibond_nucl_end=ibond_nucl_end+nnt_molec(2)-1
1026 print *,"NUCLibond",ibond_nucl_start,ibond_nucl_end
1027 if (nres_molec(2).ne.0) then
1028 print *, "before devision",nnt_molec(2),nct_molec(2)-nnt_molec(2)
1029 call int_bounds(nct_molec(2)-nnt_molec(2),ibondp_nucl_start,ibondp_nucl_end)
1030 ibondp_nucl_start=ibondp_nucl_start+nnt_molec(2)
1031 ibondp_nucl_end=ibondp_nucl_end+nnt_molec(2)
1036 print *,"NUCLibond2",ibondp_nucl_start,ibondp_nucl_end
1039 call int_bounds1(nres_molec(1)-1,ivec_start,ivec_end)
1040 ! print *,"Processor",myrank,fg_rank,fg_rank1,
1041 ! & " ivec_start",ivec_start," ivec_end",ivec_end
1042 iset_start=loc_start+2
1044 call int_bounds(nres_molec(1),ilip_start,ilip_end)
1045 ilip_start=ilip_start
1047 call int_bounds(nres_molec(1)-1,itube_start,itube_end)
1048 itube_start=itube_start
1050 if (ndih_constr.eq.0) then
1054 call int_bounds(ndih_constr,idihconstr_start,idihconstr_end)
1056 if (ntheta_constr.eq.0) then
1057 ithetaconstr_start=1
1061 (ntheta_constr,ithetaconstr_start,ithetaconstr_end)
1064 ! nsumgrad=(nres-nnt)*(nres-nnt+1)/2
1066 nsumgrad=(nres-nnt)*(nres-nnt+1)/2
1068 call int_bounds(nsumgrad,ngrad_start,ngrad_end)
1069 igrad_start=((2*nlen+1) &
1070 -sqrt(float((2*nlen-1)**2-8*(ngrad_start-1))))/2
1071 igrad_end=((2*nlen+1) &
1072 -sqrt(float((2*nlen-1)**2-8*(ngrad_end-1))))/2
1073 !el allocate(jgrad_start(igrad_start:igrad_end))
1074 !el allocate(jgrad_end(igrad_start:igrad_end)) !(maxres)
1075 jgrad_start(igrad_start)= &
1076 ngrad_start-(2*nlen-igrad_start)*(igrad_start-1)/2 &
1078 jgrad_end(igrad_start)=nres
1079 if (igrad_end.gt.igrad_start) jgrad_start(igrad_end)=igrad_end+1
1080 jgrad_end(igrad_end)=ngrad_end-(2*nlen-igrad_end)*(igrad_end-1)/2 &
1082 do i=igrad_start+1,igrad_end-1
1087 write (*,*) 'Processor:',fg_rank,' CG group',kolor,&
1088 ' absolute rank',myrank,&
1089 ' loc_start',loc_start,' loc_end',loc_end,&
1090 ' ithet_start',ithet_start,' ithet_end',ithet_end,&
1091 ' iphi_start',iphi_start,' iphi_end',iphi_end,&
1092 ' iphid_start',iphid_start,' iphid_end',iphid_end,&
1093 ' ibond_start',ibond_start,' ibond_end',ibond_end,&
1094 ' ibondp_start',ibondp_start,' ibondp_end',ibondp_end,&
1095 ' iturn3_start',iturn3_start,' iturn3_end',iturn3_end,&
1096 ' iturn4_start',iturn4_start,' iturn4_end',iturn4_end,&
1097 ' ivec_start',ivec_start,' ivec_end',ivec_end,&
1098 ' iset_start',iset_start,' iset_end',iset_end,&
1099 ' idihconstr_start',idihconstr_start,' idihconstr_end',&
1101 write (*,*) 'Processor:',fg_rank,myrank,' igrad_start',&
1102 igrad_start,' igrad_end',igrad_end,' ngrad_start',ngrad_start,&
1103 ' ngrad_end',ngrad_end
1104 ! do i=igrad_start,igrad_end
1105 ! write(*,*) 'Processor:',fg_rank,myrank,i,&
1106 ! jgrad_start(i),jgrad_end(i)
1109 if (nfgtasks.gt.1) then
1110 call MPI_Allgather(ivec_start,1,MPI_INTEGER,ivec_displ(0),1,&
1111 MPI_INTEGER,FG_COMM1,IERROR)
1112 iaux=ivec_end-ivec_start+1
1113 call MPI_Allgather(iaux,1,MPI_INTEGER,ivec_count(0),1,&
1114 MPI_INTEGER,FG_COMM1,IERROR)
1115 call MPI_Allgather(iset_start-2,1,MPI_INTEGER,iset_displ(0),1,&
1116 MPI_INTEGER,FG_COMM,IERROR)
1117 iaux=iset_end-iset_start+1
1118 call MPI_Allgather(iaux,1,MPI_INTEGER,iset_count(0),1,&
1119 MPI_INTEGER,FG_COMM,IERROR)
1120 call MPI_Allgather(ibond_start,1,MPI_INTEGER,ibond_displ(0),1,&
1121 MPI_INTEGER,FG_COMM,IERROR)
1122 iaux=ibond_end-ibond_start+1
1123 call MPI_Allgather(iaux,1,MPI_INTEGER,ibond_count(0),1,&
1124 MPI_INTEGER,FG_COMM,IERROR)
1125 call MPI_Allgather(ithet_start,1,MPI_INTEGER,ithet_displ(0),1,&
1126 MPI_INTEGER,FG_COMM,IERROR)
1127 iaux=ithet_end-ithet_start+1
1128 call MPI_Allgather(iaux,1,MPI_INTEGER,ithet_count(0),1,&
1129 MPI_INTEGER,FG_COMM,IERROR)
1130 call MPI_Allgather(iphi_start,1,MPI_INTEGER,iphi_displ(0),1,&
1131 MPI_INTEGER,FG_COMM,IERROR)
1132 iaux=iphi_end-iphi_start+1
1133 call MPI_Allgather(iaux,1,MPI_INTEGER,iphi_count(0),1,&
1134 MPI_INTEGER,FG_COMM,IERROR)
1135 call MPI_Allgather(iphi1_start,1,MPI_INTEGER,iphi1_displ(0),1,&
1136 MPI_INTEGER,FG_COMM,IERROR)
1137 iaux=iphi1_end-iphi1_start+1
1138 call MPI_Allgather(iaux,1,MPI_INTEGER,iphi1_count(0),1,&
1139 MPI_INTEGER,FG_COMM,IERROR)
1146 call MPI_Allgather(iturn3_start,1,MPI_INTEGER,&
1147 iturn3_start_all(0),1,MPI_INTEGER,FG_COMM,IERROR)
1148 call MPI_Allgather(iturn4_start,1,MPI_INTEGER,&
1149 iturn4_start_all(0),1,MPI_INTEGER,FG_COMM,IERROR)
1150 call MPI_Allgather(iturn3_end,1,MPI_INTEGER,&
1151 iturn3_end_all(0),1,MPI_INTEGER,FG_COMM,IERROR)
1152 call MPI_Allgather(iturn4_end,1,MPI_INTEGER,&
1153 iturn4_end_all(0),1,MPI_INTEGER,FG_COMM,IERROR)
1154 call MPI_Allgather(iatel_s,1,MPI_INTEGER,&
1155 iatel_s_all(0),1,MPI_INTEGER,FG_COMM,IERROR)
1156 call MPI_Allgather(iatel_e,1,MPI_INTEGER,&
1157 iatel_e_all(0),1,MPI_INTEGER,FG_COMM,IERROR)
1158 call MPI_Allgather(ielstart(1),nres,MPI_INTEGER,&
1159 ielstart_all(1,0),nres,MPI_INTEGER,FG_COMM,IERROR)
1160 call MPI_Allgather(ielend(1),nres,MPI_INTEGER,&
1161 ielend_all(1,0),nres,MPI_INTEGER,FG_COMM,IERROR)
1163 write (iout,*) "iatel_s_all",(iatel_s_all(i),i=0,nfgtasks)
1164 write (iout,*) "iatel_e_all",(iatel_e_all(i),i=0,nfgtasks)
1165 write (iout,*) "iturn3_start_all",&
1166 (iturn3_start_all(i),i=0,nfgtasks-1)
1167 write (iout,*) "iturn3_end_all",&
1168 (iturn3_end_all(i),i=0,nfgtasks-1)
1169 write (iout,*) "iturn4_start_all",&
1170 (iturn4_start_all(i),i=0,nfgtasks-1)
1171 write (iout,*) "iturn4_end_all",&
1172 (iturn4_end_all(i),i=0,nfgtasks-1)
1173 write (iout,*) "The ielstart_all array"
1175 write (iout,'(20i4)') i,(ielstart_all(i,j),j=0,nfgtasks-1)
1177 write (iout,*) "The ielend_all array"
1179 write (iout,'(20i4)') i,(ielend_all(i,j),j=0,nfgtasks-1)
1185 itask_cont_from(0)=fg_rank
1186 itask_cont_to(0)=fg_rank
1188 !el allocate(iturn3_sent(4,iturn3_start:iturn3_end))
1189 !el allocate(iturn4_sent(4,iturn4_start:iturn4_end)) !(4,maxres)
1190 do ii=iturn3_start,iturn3_end
1191 call add_int(ii,ii+2,iturn3_sent(1,ii),&
1192 ntask_cont_to,itask_cont_to,flag)
1194 do ii=iturn4_start,iturn4_end
1195 call add_int(ii,ii+3,iturn4_sent(1,ii),&
1196 ntask_cont_to,itask_cont_to,flag)
1198 do ii=iturn3_start,iturn3_end
1199 call add_int_from(ii,ii+2,ntask_cont_from,itask_cont_from)
1201 do ii=iturn4_start,iturn4_end
1202 call add_int_from(ii,ii+3,ntask_cont_from,itask_cont_from)
1205 write (iout,*) "After turn3 ntask_cont_from",ntask_cont_from,&
1206 " ntask_cont_to",ntask_cont_to
1207 write (iout,*) "itask_cont_from",&
1208 (itask_cont_from(i),i=1,ntask_cont_from)
1209 write (iout,*) "itask_cont_to",&
1210 (itask_cont_to(i),i=1,ntask_cont_to)
1213 ! write (iout,*) "Loop forward"
1215 do i=iatel_s,iatel_e
1216 ! write (iout,*) "from loop i=",i
1218 do j=ielstart(i),ielend(i)
1219 call add_int_from(i,j,ntask_cont_from,itask_cont_from)
1222 ! write (iout,*) "Loop backward iatel_e-1",iatel_e-1,
1223 ! & " iatel_e",iatel_e
1226 do i=iatel_s,iatel_e
1227 ! write (iout,*) "i",i," ielstart",ielstart(i),
1228 ! & " ielend",ielend(i)
1231 do j=ielstart(i),ielend(i)
1232 call add_int(i,j,iint_sent(1,j,nat_sent+1),ntask_cont_to,&
1237 iat_sent(nat_sent)=i
1241 write (iout,*)"After longrange ntask_cont_from",ntask_cont_from,&
1242 " ntask_cont_to",ntask_cont_to
1243 write (iout,*) "itask_cont_from",&
1244 (itask_cont_from(i),i=1,ntask_cont_from)
1245 write (iout,*) "itask_cont_to",&
1246 (itask_cont_to(i),i=1,ntask_cont_to)
1248 write (iout,*) "iint_sent"
1251 write (iout,'(20i4)') ii,(j,(iint_sent(k,j,i),k=1,4),&
1252 j=ielstart(ii),ielend(ii))
1254 write (iout,*) "iturn3_sent iturn3_start",iturn3_start,&
1255 " iturn3_end",iturn3_end
1256 write (iout,'(20i4)') (i,(iturn3_sent(j,i),j=1,4),&
1257 i=iturn3_start,iturn3_end)
1258 write (iout,*) "iturn4_sent iturn4_start",iturn4_start,&
1259 " iturn4_end",iturn4_end
1260 write (iout,'(20i4)') (i,(iturn4_sent(j,i),j=1,4),&
1261 i=iturn4_start,iturn4_end)
1264 call MPI_Gather(ntask_cont_from,1,MPI_INTEGER,&
1265 ntask_cont_from_all,1,MPI_INTEGER,king,FG_COMM,IERR)
1266 ! write (iout,*) "Gather ntask_cont_from ended"
1268 call MPI_Gather(itask_cont_from(0),nfgtasks,MPI_INTEGER,&
1269 itask_cont_from_all(0,0),nfgtasks,MPI_INTEGER,king,&
1271 ! write (iout,*) "Gather itask_cont_from ended"
1273 call MPI_Gather(ntask_cont_to,1,MPI_INTEGER,ntask_cont_to_all,&
1274 1,MPI_INTEGER,king,FG_COMM,IERR)
1275 ! write (iout,*) "Gather ntask_cont_to ended"
1277 call MPI_Gather(itask_cont_to,nfgtasks,MPI_INTEGER,&
1278 itask_cont_to_all,nfgtasks,MPI_INTEGER,king,FG_COMM,IERR)
1279 ! write (iout,*) "Gather itask_cont_to ended"
1281 if (fg_rank.eq.king) then
1282 write (iout,*)"Contact receive task map (proc, #tasks, tasks)"
1284 write (iout,'(20i4)') i,ntask_cont_from_all(i),&
1285 (itask_cont_from_all(j,i),j=1,ntask_cont_from_all(i))
1289 write (iout,*) "Contact send task map (proc, #tasks, tasks)"
1291 write (iout,'(20i4)') i,ntask_cont_to_all(i),&
1292 (itask_cont_to_all(j,i),j=1,ntask_cont_to_all(i))
1296 ! Check if every send will have a matching receive
1300 ncheck_to=ncheck_to+ntask_cont_to_all(i)
1301 ncheck_from=ncheck_from+ntask_cont_from_all(i)
1303 write (iout,*) "Control sums",ncheck_from,ncheck_to
1304 if (ncheck_from.ne.ncheck_to) then
1305 write (iout,*) "Error: #receive differs from #send."
1306 write (iout,*) "Terminating program...!"
1312 do j=1,ntask_cont_to_all(i)
1313 ii=itask_cont_to_all(j,i)
1314 do k=1,ntask_cont_from_all(ii)
1315 if (itask_cont_from_all(k,ii).eq.i) then
1316 if(lprint)write(iout,*)"Matching send/receive",i,ii
1320 if (k.eq.ntask_cont_from_all(ii)+1) then
1322 write (iout,*) "Error: send by",j," to",ii,&
1323 " would have no matching receive"
1329 write (iout,*) "Unmatched sends; terminating program"
1333 call MPI_Bcast(flag,1,MPI_LOGICAL,king,FG_COMM,IERROR)
1334 ! write (iout,*) "flag broadcast ended flag=",flag
1337 call MPI_Finalize(IERROR)
1338 stop "Error in INIT_INT_TABLE: unmatched send/receive."
1340 call MPI_Comm_group(FG_COMM,fg_group,IERR)
1341 ! write (iout,*) "MPI_Comm_group ended"
1343 call MPI_Group_incl(fg_group,ntask_cont_from+1,&
1344 itask_cont_from(0),CONT_FROM_GROUP,IERR)
1345 call MPI_Group_incl(fg_group,ntask_cont_to+1,itask_cont_to(0),&
1349 iaux=4*(ielend(ii)-ielstart(ii)+1)
1350 call MPI_Group_translate_ranks(fg_group,iaux,&
1351 iint_sent(1,ielstart(ii),i),CONT_TO_GROUP,&
1352 iint_sent_local(1,ielstart(ii),i),IERR )
1353 ! write (iout,*) "Ranks translated i=",i
1356 iaux=4*(iturn3_end-iturn3_start+1)
1357 call MPI_Group_translate_ranks(fg_group,iaux,&
1358 iturn3_sent(1,iturn3_start),CONT_TO_GROUP,&
1359 iturn3_sent_local(1,iturn3_start),IERR)
1360 iaux=4*(iturn4_end-iturn4_start+1)
1361 call MPI_Group_translate_ranks(fg_group,iaux,&
1362 iturn4_sent(1,iturn4_start),CONT_TO_GROUP,&
1363 iturn4_sent_local(1,iturn4_start),IERR)
1365 write (iout,*) "iint_sent_local"
1368 write (iout,'(20i4)') ii,(j,(iint_sent_local(k,j,i),k=1,4),&
1369 j=ielstart(ii),ielend(ii))
1372 write (iout,*) "iturn3_sent_local iturn3_start",iturn3_start,&
1373 " iturn3_end",iturn3_end
1374 write (iout,'(20i4)') (i,(iturn3_sent_local(j,i),j=1,4),&
1375 i=iturn3_start,iturn3_end)
1376 write (iout,*) "iturn4_sent_local iturn4_start",iturn4_start,&
1377 " iturn4_end",iturn4_end
1378 write (iout,'(20i4)') (i,(iturn4_sent_local(j,i),j=1,4),&
1379 i=iturn4_start,iturn4_end)
1382 call MPI_Group_free(fg_group,ierr)
1383 call MPI_Group_free(cont_from_group,ierr)
1384 call MPI_Group_free(cont_to_group,ierr)
1385 call MPI_Type_contiguous(3,MPI_DOUBLE_PRECISION,MPI_UYZ,IERROR)
1386 call MPI_Type_commit(MPI_UYZ,IERROR)
1387 call MPI_Type_contiguous(18,MPI_DOUBLE_PRECISION,MPI_UYZGRAD,&
1389 call MPI_Type_commit(MPI_UYZGRAD,IERROR)
1390 call MPI_Type_contiguous(maxcontsshi,MPI_INTEGER,MPI_I50,IERROR)
1391 call MPI_Type_commit(MPI_I50,IERROR)
1392 call MPI_Type_contiguous(maxcontsshi,MPI_DOUBLE_PRECISION,MPI_D50,IERROR)
1393 call MPI_Type_commit(MPI_D50,IERROR)
1395 impishi=maxcontsshi*3
1396 ! call MPI_Type_contiguous(impishi,MPI_DOUBLE_PRECISION, &
1398 ! call MPI_Type_commit(MPI_SHI,IERROR)
1399 ! print *,MPI_SHI,"MPI_SHI",MPI_D50
1400 call MPI_Type_contiguous(2,MPI_DOUBLE_PRECISION,MPI_MU,IERROR)
1401 call MPI_Type_commit(MPI_MU,IERROR)
1402 call MPI_Type_contiguous(4,MPI_DOUBLE_PRECISION,MPI_MAT1,IERROR)
1403 call MPI_Type_commit(MPI_MAT1,IERROR)
1404 call MPI_Type_contiguous(8,MPI_DOUBLE_PRECISION,MPI_MAT2,IERROR)
1405 call MPI_Type_commit(MPI_MAT2,IERROR)
1406 call MPI_Type_contiguous(6,MPI_DOUBLE_PRECISION,MPI_THET,IERROR)
1407 call MPI_Type_commit(MPI_THET,IERROR)
1408 call MPI_Type_contiguous(9,MPI_DOUBLE_PRECISION,MPI_GAM,IERROR)
1409 call MPI_Type_commit(MPI_GAM,IERROR)
1411 !el allocate(lentyp(0:nfgtasks-1))
1413 ! 9/22/08 Derived types to send matrices which appear in correlation terms
1415 if (ivec_count(i).eq.ivec_count(0)) then
1421 do ind_typ=lentyp(0),lentyp(nfgtasks-1)
1422 if (ind_typ.eq.0) then
1423 ichunk=ivec_count(0)
1425 ichunk=ivec_count(1)
1432 ! displs(i)=displs(i-1)+blocklengths(i-1)*maxres
1435 ! blocklengths(i)=blocklengths(i)*ichunk
1437 ! write (iout,*) "blocklengths and displs"
1439 ! write (iout,*) i,blocklengths(i),displs(i)
1442 ! call MPI_Type_indexed(4,blocklengths(1),displs(1),
1443 ! & MPI_DOUBLE_PRECISION,MPI_ROTAT1(ind_typ),IERROR)
1444 ! call MPI_Type_commit(MPI_ROTAT1(ind_typ),IERROR)
1445 ! write (iout,*) "MPI_ROTAT1",MPI_ROTAT1
1451 ! displs(i)=displs(i-1)+blocklengths(i-1)*maxres
1454 ! blocklengths(i)=blocklengths(i)*ichunk
1456 ! write (iout,*) "blocklengths and displs"
1458 ! write (iout,*) i,blocklengths(i),displs(i)
1461 ! call MPI_Type_indexed(4,blocklengths(1),displs(1),
1462 ! & MPI_DOUBLE_PRECISION,MPI_ROTAT2(ind_typ),IERROR)
1463 ! call MPI_Type_commit(MPI_ROTAT2(ind_typ),IERROR)
1464 ! write (iout,*) "MPI_ROTAT2",MPI_ROTAT2
1470 displs(i)=displs(i-1)+blocklengths(i-1)*nres !maxres
1473 blocklengths(i)=blocklengths(i)*ichunk
1475 call MPI_Type_indexed(8,blocklengths,displs,&
1476 MPI_DOUBLE_PRECISION,MPI_PRECOMP11(ind_typ),IERROR)
1477 call MPI_Type_commit(MPI_PRECOMP11(ind_typ),IERROR)
1483 displs(i)=displs(i-1)+blocklengths(i-1)*nres !maxres
1486 blocklengths(i)=blocklengths(i)*ichunk
1488 call MPI_Type_indexed(8,blocklengths,displs,&
1489 MPI_DOUBLE_PRECISION,MPI_PRECOMP12(ind_typ),IERROR)
1490 call MPI_Type_commit(MPI_PRECOMP12(ind_typ),IERROR)
1496 displs(i)=displs(i-1)+blocklengths(i-1)*nres !maxres
1499 blocklengths(i)=blocklengths(i)*ichunk
1501 call MPI_Type_indexed(6,blocklengths,displs,&
1502 MPI_DOUBLE_PRECISION,MPI_PRECOMP22(ind_typ),IERROR)
1503 call MPI_Type_commit(MPI_PRECOMP22(ind_typ),IERROR)
1509 displs(i)=displs(i-1)+blocklengths(i-1)*nres !maxres
1512 blocklengths(i)=blocklengths(i)*ichunk
1514 call MPI_Type_indexed(2,blocklengths,displs,&
1515 MPI_DOUBLE_PRECISION,MPI_PRECOMP23(ind_typ),IERROR)
1516 call MPI_Type_commit(MPI_PRECOMP23(ind_typ),IERROR)
1522 displs(i)=displs(i-1)+blocklengths(i-1)*nres !maxres
1525 blocklengths(i)=blocklengths(i)*ichunk
1527 call MPI_Type_indexed(4,blocklengths,displs,&
1528 MPI_DOUBLE_PRECISION,MPI_ROTAT_OLD(ind_typ),IERROR)
1529 call MPI_Type_commit(MPI_ROTAT_OLD(ind_typ),IERROR)
1533 iint_start=ivec_start+1
1536 iint_count(i)=ivec_count(i)
1537 iint_displ(i)=ivec_displ(i)
1538 ivec_displ(i)=ivec_displ(i)-1
1539 iset_displ(i)=iset_displ(i)-1
1540 ithet_displ(i)=ithet_displ(i)-1
1541 iphi_displ(i)=iphi_displ(i)-1
1542 iphi1_displ(i)=iphi1_displ(i)-1
1543 ibond_displ(i)=ibond_displ(i)-1
1545 if (nfgtasks.gt.1 .and. fg_rank.eq.king &
1546 .and. (me.eq.0 .or. .not. out1file)) then
1547 write (iout,*) "IVEC_DISPL, IVEC_COUNT, ISET_START, ISET_COUNT"
1549 write (iout,*) i,ivec_displ(i),ivec_count(i),iset_displ(i),&
1552 write (iout,*) "iphi_start",iphi_start," iphi_end",iphi_end,&
1553 " iphi1_start",iphi1_start," iphi1_end",iphi1_end
1554 write (iout,*)"IPHI_COUNT, IPHI_DISPL, IPHI1_COUNT, IPHI1_DISPL"
1556 write (iout,*) i,iphi_count(i),iphi_displ(i),iphi1_count(i),&
1559 write(iout,'(i10,a,i10,a,i10,a/a,i3,a)') n_sc_int_tot,' SC-SC ',&
1560 nele_int_tot,' electrostatic and ',nscp_int_tot,&
1561 ' SC-p interactions','were distributed among',nfgtasks,&
1562 ' fine-grain processors.'
1566 loc_end=nres_molec(1)-1
1568 ithet_end=nres_molec(1)
1569 ithet_nucl_start=3+nres_molec(1)
1570 ithet_nucl_end=nres_molec(1)+nres_molec(2)
1572 iturn3_end=nct_molec(1)-3
1574 iturn4_end=nct_molec(1)-4
1576 iphi_end=nct_molec(1)
1578 iphi1_end=nres_molec(1)
1579 iphi_nucl_start=4+nres_molec(1)
1580 iphi_nucl_end=nres_molec(1)+nres_molec(2)
1582 idihconstr_end=ndih_constr
1583 ithetaconstr_start=1
1584 ithetaconstr_end=ntheta_constr
1585 iphid_start=iphi_start
1586 iphid_end=iphi_end-1
1588 itau_end=nres_molec(1)
1590 ibond_end=nres_molec(1)-1
1591 ibond_nucl_start=2+nres_molec(1)
1592 ibond_nucl_end=nres_molec(2)-1
1594 ibondp_end=nct_molec(1)-1
1595 ibondp_nucl_start=nnt_molec(2)
1596 ibondp_nucl_end=nct_molec(2)
1598 ivec_end=nres_molec(1)-1
1600 iset_end=nres_molec(1)+1
1602 iint_end=nres_molec(1)-1
1604 ilip_end=nres_molec(1)
1606 itube_end=nres_molec(1)
1608 !el common /przechowalnia/
1609 ! deallocate(iturn3_start_all)
1610 ! deallocate(iturn3_end_all)
1611 ! deallocate(iturn4_start_all)
1612 ! deallocate(iturn4_end_all)
1613 ! deallocate(iatel_s_all)
1614 ! deallocate(iatel_e_all)
1615 ! deallocate(ielstart_all)
1616 ! deallocate(ielend_all)
1618 ! deallocate(ntask_cont_from_all)
1619 ! deallocate(ntask_cont_to_all)
1620 ! deallocate(itask_cont_from_all)
1621 ! deallocate(itask_cont_to_all)
1624 end subroutine init_int_table
1626 !-----------------------------------------------------------------------------
1627 subroutine add_int(ii,jj,itask,ntask_cont_to,itask_cont_to,flag)
1630 ! include "DIMENSIONS"
1631 ! include "COMMON.INTERACT"
1632 ! include "COMMON.SETUP"
1633 ! include "COMMON.IOUNITS"
1634 integer :: ii,jj,ntask_cont_to
1635 integer,dimension(4) :: itask
1636 integer :: itask_cont_to(0:nfgtasks-1) !(0:max_fg_procs-1)
1638 !el integer,dimension(0:nfgtasks) :: iturn3_start_all,iturn3_end_all,iturn4_start_all,&
1639 !el iturn4_end_all,iatel_s_all,iatel_e_all !(0:max_fg_procs)
1640 !el integer,dimension(nres,0:nfgtasks-1) :: ielstart_all,ielend_all !(maxres,0:max_fg_procs-1)
1641 !el common /przechowalnia/ iturn3_start_all,iturn3_end_all,iturn4_start_all,&
1642 !el iturn4_end_all,iatel_s_all,iatel_e_all,ielstart_all,ielend_all
1643 integer :: iproc,isent,k,l
1644 ! Determines whether to send interaction ii,jj to other processors; a given
1645 ! interaction can be sent to at most 2 processors.
1646 ! Sets flag=.true. if interaction ii,jj needs to be sent to at least
1647 ! one processor, otherwise flag is unchanged from the input value.
1653 ! write (iout,*) "ii",ii," jj",jj
1654 ! Loop over processors to check if anybody could need interaction ii,jj
1655 do iproc=0,fg_rank-1
1656 ! Check if the interaction matches any turn3 at iproc
1657 do k=iturn3_start_all(iproc),iturn3_end_all(iproc)
1659 if (k.eq.ii-1 .and. l.eq.jj-1 .or. k.eq.ii-1 .and. l.eq.jj+1 &
1660 .or. k.eq.ii+1 .and. l.eq.jj+1 .or. k.eq.ii+1 .and. l.eq.jj-1) &
1662 ! write (iout,*) "turn3 to iproc",iproc," ij",ii,jj,"kl",k,l
1665 if (iproc.ne.itask(1).and.iproc.ne.itask(2) &
1666 .and.iproc.ne.itask(3).and.iproc.ne.itask(4)) then
1669 call add_task(iproc,ntask_cont_to,itask_cont_to)
1673 ! Check if the interaction matches any turn4 at iproc
1674 do k=iturn4_start_all(iproc),iturn4_end_all(iproc)
1676 if (k.eq.ii-1 .and. l.eq.jj-1 .or. k.eq.ii-1 .and. l.eq.jj+1 &
1677 .or. k.eq.ii+1 .and. l.eq.jj+1 .or. k.eq.ii+1 .and. l.eq.jj-1) &
1679 ! write (iout,*) "turn3 to iproc",iproc," ij",ii,jj," kl",k,l
1682 if (iproc.ne.itask(1).and.iproc.ne.itask(2) &
1683 .and.iproc.ne.itask(3).and.iproc.ne.itask(4)) then
1686 call add_task(iproc,ntask_cont_to,itask_cont_to)
1690 if (iatel_s_all(iproc).gt.0 .and. iatel_e_all(iproc).gt.0 .and. &
1691 iatel_s_all(iproc).le.ii-1 .and. iatel_e_all(iproc).ge.ii-1)then
1692 if (ielstart_all(ii-1,iproc).le.jj-1.and. &
1693 ielend_all(ii-1,iproc).ge.jj-1) then
1695 if (iproc.ne.itask(1).and.iproc.ne.itask(2) &
1696 .and.iproc.ne.itask(3).and.iproc.ne.itask(4)) then
1699 call add_task(iproc,ntask_cont_to,itask_cont_to)
1702 if (ielstart_all(ii-1,iproc).le.jj+1.and. &
1703 ielend_all(ii-1,iproc).ge.jj+1) then
1705 if (iproc.ne.itask(1).and.iproc.ne.itask(2) &
1706 .and.iproc.ne.itask(3).and.iproc.ne.itask(4)) then
1709 call add_task(iproc,ntask_cont_to,itask_cont_to)
1715 end subroutine add_int
1716 !-----------------------------------------------------------------------------
1717 subroutine add_int_from(ii,jj,ntask_cont_from,itask_cont_from)
1721 ! include "DIMENSIONS"
1722 ! include "COMMON.INTERACT"
1723 ! include "COMMON.SETUP"
1724 ! include "COMMON.IOUNITS"
1725 integer :: ii,jj,itask(2),ntask_cont_from,&
1726 itask_cont_from(0:nfgtasks-1) !(0:max_fg_procs)
1728 !el integer,dimension(0:nfgtasks) :: iturn3_start_all,iturn3_end_all,&
1729 !el iturn4_start_all,iturn4_end_all,iatel_s_all,iatel_e_all !(0:max_fg_procs)
1730 !el integer,dimension(nres,0:nfgtasks-1) :: ielstart_all,ielend_all !(maxres,0:max_fg_procs-1)
1731 !el common /przechowalnia/ iturn3_start_all,iturn3_end_all,iturn4_start_all,&
1732 !el iturn4_end_all,iatel_s_all,iatel_e_all,ielstart_all,ielend_all
1733 integer :: iproc,k,l
1734 do iproc=fg_rank+1,nfgtasks-1
1735 do k=iturn3_start_all(iproc),iturn3_end_all(iproc)
1737 if (k.eq.ii+1 .and. l.eq.jj+1 .or. k.eq.ii+1.and.l.eq.jj-1 &
1738 .or. k.eq.ii-1 .and. l.eq.jj-1 .or. k.eq.ii-1 .and. l.eq.jj+1) &
1740 ! write (iout,*)"turn3 from iproc",iproc," ij",ii,jj," kl",k,l
1741 call add_task(iproc,ntask_cont_from,itask_cont_from)
1744 do k=iturn4_start_all(iproc),iturn4_end_all(iproc)
1746 if (k.eq.ii+1 .and. l.eq.jj+1 .or. k.eq.ii+1.and.l.eq.jj-1 &
1747 .or. k.eq.ii-1 .and. l.eq.jj-1 .or. k.eq.ii-1 .and. l.eq.jj+1) &
1749 ! write (iout,*)"turn4 from iproc",iproc," ij",ii,jj," kl",k,l
1750 call add_task(iproc,ntask_cont_from,itask_cont_from)
1753 if (iatel_s_all(iproc).gt.0 .and. iatel_e_all(iproc).gt.0) then
1754 if (ii+1.ge.iatel_s_all(iproc).and.ii+1.le.iatel_e_all(iproc)) &
1756 if (jj+1.ge.ielstart_all(ii+1,iproc).and. &
1757 jj+1.le.ielend_all(ii+1,iproc)) then
1758 call add_task(iproc,ntask_cont_from,itask_cont_from)
1760 if (jj-1.ge.ielstart_all(ii+1,iproc).and. &
1761 jj-1.le.ielend_all(ii+1,iproc)) then
1762 call add_task(iproc,ntask_cont_from,itask_cont_from)
1765 if (ii-1.ge.iatel_s_all(iproc).and.ii-1.le.iatel_e_all(iproc)) &
1767 if (jj-1.ge.ielstart_all(ii-1,iproc).and. &
1768 jj-1.le.ielend_all(ii-1,iproc)) then
1769 call add_task(iproc,ntask_cont_from,itask_cont_from)
1771 if (jj+1.ge.ielstart_all(ii-1,iproc).and. &
1772 jj+1.le.ielend_all(ii-1,iproc)) then
1773 call add_task(iproc,ntask_cont_from,itask_cont_from)
1779 end subroutine add_int_from
1780 !-----------------------------------------------------------------------------
1781 subroutine add_task(iproc,ntask_cont,itask_cont)
1785 ! include "DIMENSIONS"
1786 integer :: iproc,ntask_cont,itask_cont(0:nfgtasks-1) !(0:max_fg_procs-1)
1789 if (itask_cont(ii).eq.iproc) return
1791 ntask_cont=ntask_cont+1
1792 itask_cont(ntask_cont)=iproc
1794 end subroutine add_task
1796 !-----------------------------------------------------------------------------
1797 #if defined MPI || defined WHAM_RUN
1798 subroutine int_partition(int_index,lower_index,upper_index,atom,&
1799 at_start,at_end,first_atom,last_atom,int_gr,jat_start,jat_end,*)
1801 ! implicit real*8 (a-h,o-z)
1802 ! include 'DIMENSIONS'
1803 ! include 'COMMON.IOUNITS'
1804 integer :: int_index,lower_index,upper_index,atom,at_start,at_end,&
1805 first_atom,last_atom,int_gr,jat_start,jat_end,int_index_old
1808 if (lprn) write (iout,*) 'int_index=',int_index
1809 int_index_old=int_index
1810 int_index=int_index+last_atom-first_atom+1
1812 write (iout,*) 'int_index=',int_index,&
1813 ' int_index_old',int_index_old,&
1814 ' lower_index=',lower_index,&
1815 ' upper_index=',upper_index,&
1816 ' atom=',atom,' first_atom=',first_atom,&
1817 ' last_atom=',last_atom
1818 if (int_index.ge.lower_index) then
1820 if (at_start.eq.0) then
1822 jat_start=first_atom-1+lower_index-int_index_old
1824 jat_start=first_atom
1826 if (lprn) write (iout,*) 'jat_start',jat_start
1827 if (int_index.ge.upper_index) then
1829 jat_end=first_atom-1+upper_index-int_index_old
1834 if (lprn) write (iout,*) 'jat_end',jat_end
1837 end subroutine int_partition
1839 !-----------------------------------------------------------------------------
1841 subroutine hpb_partition
1843 ! implicit real*8 (a-h,o-z)
1844 ! include 'DIMENSIONS'
1848 ! include 'COMMON.SBRIDGE'
1849 ! include 'COMMON.IOUNITS'
1850 ! include 'COMMON.SETUP'
1852 call int_bounds(nhpb,link_start,link_end)
1853 write (iout,*) 'Processor',fg_rank,' CG group',kolor,&
1854 ' absolute rank',MyRank,&
1855 ' nhpb',nhpb,' link_start=',link_start,&
1856 ' link_end',link_end
1862 end subroutine hpb_partition
1864 !-----------------------------------------------------------------------------
1865 ! misc.f in module io_base
1866 !-----------------------------------------------------------------------------
1867 !-----------------------------------------------------------------------------
1869 !-----------------------------------------------------------------------------
1870 subroutine getenv_loc(var, val)
1872 character(*) :: var, val
1875 character(len=2000) :: line
1878 open (196,file='env',status='old',readonly,shared)
1880 ! write(*,*)'looking for ',var
1881 10 read(196,*,err=11,end=11)line
1882 iread=index(line,var)
1883 ! write(*,*)iread,' ',var,' ',line
1884 if (iread.eq.0) go to 10
1885 ! write(*,*)'---> ',line
1891 iread=iread+ilen(var)+1
1892 read (line(iread:),*,err=12,end=12) val
1893 ! write(*,*)'OK: ',var,' = ',val
1899 #elif (defined CRAY)
1900 integer :: lennam,lenval,ierror
1902 ! getenv using a POSIX call, useful on the T3D
1903 ! Sept 1996, comment out error check on advice of H. Pritchard
1906 if(lennam.le.0) stop '--error calling getenv--'
1907 call pxfgetenv(var,lennam,val,lenval,ierror)
1908 !-HP- if(ierror.ne.0) stop '--error returned by pxfgetenv--'
1910 call getenv(var,val)
1914 end subroutine getenv_loc
1915 !-----------------------------------------------------------------------------
1917 !-----------------------------------------------------------------------------
1918 subroutine setup_var
1921 ! implicit real*8 (a-h,o-z)
1922 ! include 'DIMENSIONS'
1923 ! include 'COMMON.IOUNITS'
1924 ! include 'COMMON.GEO'
1925 ! include 'COMMON.VAR'
1926 ! include 'COMMON.INTERACT'
1927 ! include 'COMMON.LOCAL'
1928 ! include 'COMMON.NAMES'
1929 ! include 'COMMON.CHAIN'
1930 ! include 'COMMON.FFIELD'
1931 ! include 'COMMON.SBRIDGE'
1932 ! include 'COMMON.HEADER'
1933 ! include 'COMMON.CONTROL'
1934 ! include 'COMMON.DBASE'
1935 ! include 'COMMON.THREAD'
1936 ! include 'COMMON.TIME1'
1937 ! Set up variable list.
1944 write(iout,*) "i",molnum(i)
1946 if (itype(i,1).ne.10) then
1948 if (itype(i,1).ne.10 .and. itype(i,mnum).ne.ntyp1_molec(mnum) .and. mnum.ne.5) then
1951 ialph(i,1)=nvar+nside
1955 if (indphi.gt.0) then
1957 else if (indback.gt.0) then
1962 !d write (iout,'(3i4)') (i,ialph(i,1),ialph(i,2),i=2,nres-1)
1964 end subroutine setup_var
1965 !-----------------------------------------------------------------------------
1967 !-----------------------------------------------------------------------------
1968 ! $Date: 1994/10/05 16:41:52 $
1971 subroutine set_timers
1974 !el real(kind=8) :: tcpu
1975 ! include 'COMMON.TIME1'
1980 ! Diminish the assigned time limit a little so that there is some time to
1982 ! timlim=batime-150.0
1983 ! Calculate the initial time, if it is not zero (e.g. for the SUN).
1985 #if .not. defined(WHAM_RUN) && .not. defined(CLUSTER)
1987 walltime=MPI_WTIME()
1989 time_allreduce=0.0d0
1994 time_scatter_fmat=0.0d0
1995 time_scatter_ginv=0.0d0
1996 time_scatter_fmatmult=0.0d0
1997 time_scatter_ginvmult=0.0d0
1998 time_barrier_e=0.0d0
1999 time_barrier_g=0.0d0
2002 time_lagrangian=0.0d0
2003 time_sumgradient=0.0d0
2004 time_intcartderiv=0.0d0
2005 time_inttocart=0.0d0
2007 time_fricmatmult=0.0d0
2017 time_fricmatmult=0.0d0
2021 !d print *,' in SET_TIMERS stime=',stime
2023 end subroutine set_timers
2024 !-----------------------------------------------------------------------------
2026 logical function stopx(nf)
2027 ! This function returns .true. if one of the following reasons to exit SUMSL
2028 ! occurs. The "reason" code is stored in WHATSUP passed thru a COMMON block:
2030 !... WHATSUP = 0 - go on, no reason to stop. Stopx will return .false.
2031 !... 1 - Time up in current node;
2032 !... 2 - STOP signal was received from another node because the
2033 !... node's task was accomplished (parallel only);
2034 !... -1 - STOP signal was received from another node because of error;
2035 !... -2 - STOP signal was received from another node, because
2036 !... the node's time was up.
2037 ! implicit real*8 (a-h,o-z)
2038 ! include 'DIMENSIONS'
2040 !el use control_data, only:WhatsUp
2043 !el use MPI_data !include 'COMMON.INFO'
2047 !el logical :: ovrtim
2049 ! include 'COMMON.IOUNITS'
2050 ! include 'COMMON.TIME1'
2053 !d print *,'Processor',MyID,' NF=',nf
2054 !d write (iout,*) "stopx: ",nf
2058 ! Finish if time is up.
2062 else if (mod(nf,100).eq.0) then
2063 ! Other processors might have finished. Check this every 100th function
2065 ! Master checks if any other processor has sent accepted conformation(s) to it.
2066 if (MyID.ne.MasterID) call receive_mcm_info
2067 if (MyID.eq.MasterID) call receive_conf
2068 !d print *,'Processor ',MyID,' is checking STOP: nf=',nf
2069 call recv_stop_sig(Kwita)
2070 if (Kwita.eq.-1) then
2071 write (iout,'(a,i4,a,i5)') 'Processor',&
2072 MyID,' has received STOP signal in STOPX; NF=',nf
2073 write (*,'(a,i4,a,i5)') 'Processor',&
2074 MyID,' has received STOP signal in STOPX; NF=',nf
2077 elseif (Kwita.eq.-2) then
2079 'Processor',MyID,' received TIMEUP-STOP signal in SUMSL.'
2081 'Processor',MyID,' received TIMEUP-STOP signal in SUMSL.'
2084 else if (Kwita.eq.-3) then
2086 'Processor',MyID,' received ERROR-STOP signal in SUMSL.'
2088 'Processor',MyID,' received ERROR-STOP signal in SUMSL.'
2102 !d write (iout,*) "stopx set at .false."
2106 ! Check for FOUND_NAN flag
2108 write(iout,*)" *** stopx : Found a NaN"
2114 ! Finish if time is up.
2117 else if (cutoffviol) then
2126 !-----------------------------------------------------------------------------
2128 logical function stopx(nf)
2130 ! ..................................................................
2133 ! THIS FUNCTION MAY SERVE AS THE STOPX (ASYNCHRONOUS INTERRUPTION)
2134 ! FUNCTION FOR THE NL2SOL (NONLINEAR LEAST-SQUARES) PACKAGE AT
2135 ! THOSE INSTALLATIONS WHICH DO NOT WISH TO IMPLEMENT A
2138 ! *****ALGORITHM NOTES...
2139 ! AT INSTALLATIONS WHERE THE NL2SOL SYSTEM IS USED
2140 ! INTERACTIVELY, THIS DUMMY STOPX SHOULD BE REPLACED BY A
2141 ! FUNCTION THAT RETURNS .TRUE. IF AND ONLY IF THE INTERRUPT
2142 ! (BREAK) KEY HAS BEEN PRESSED SINCE THE LAST CALL ON STOPX.
2144 ! $$$ MODIFIED FOR USE AS THE TIMER ROUTINE.
2145 ! $$$ WHEN THE TIME LIMIT HAS BEEN
2146 ! $$$ REACHED STOPX IS SET TO .TRUE AND INITIATES (IN ITSUM)
2147 ! $$$ AND ORDERLY EXIT OUT OF SUMSL. IF ARRAYS IV AND V ARE
2148 ! $$$ SAVED, THE SUMSL ROUTINES CAN BE RESTARTED AT THE SAME
2149 ! $$$ POINT AT WHICH THEY WERE INTERRUPTED.
2151 ! ..................................................................
2153 ! include 'DIMENSIONS'
2156 ! include 'COMMON.IOUNITS'
2157 ! include 'COMMON.TIME1'
2159 ! include 'COMMON.INFO'
2162 !d print *,'Processor',MyID,' NF=',nf
2165 ! Finish if time is up.
2168 else if (mod(nf,100).eq.0) then
2169 ! Other processors might have finished. Check this every 100th function
2171 !d print *,'Processor ',MyID,' is checking STOP: nf=',nf
2172 call recv_stop_sig(Kwita)
2173 if (Kwita.eq.-1) then
2174 write (iout,'(a,i4,a,i5)') 'Processor',&
2175 MyID,' has received STOP signal in STOPX; NF=',nf
2176 write (*,'(a,i4,a,i5)') 'Processor',&
2177 MyID,' has received STOP signal in STOPX; NF=',nf
2189 !-----------------------------------------------------------------------------
2190 logical function ovrtim()
2192 ! include 'DIMENSIONS'
2193 ! include 'COMMON.IOUNITS'
2194 ! include 'COMMON.TIME1'
2195 !el real(kind=8) :: tcpu
2196 real(kind=8) :: curtim
2199 curtim = MPI_Wtime()-walltime
2203 ! curtim is the current time in seconds.
2204 ! write (iout,*) "curtim",curtim," timlim",timlim," safety",safety
2206 if (curtim .ge. timlim - safety) then
2207 write (iout,'(a,f10.2,a,f10.2,a,f10.2,a)') &
2208 "***************** Elapsed time (",curtim,&
2209 " s) is within the safety limit (",safety,&
2210 " s) of the allocated time (",timlim," s). Terminating."
2218 !elwrite (iout,*) "ovrtim",ovrtim
2221 !-----------------------------------------------------------------------------
2222 real(kind=8) function tcpu()
2224 ! include 'COMMON.TIME1'
2225 real(kind=8) :: seconds
2227 !***************************
2228 ! Next definition for EAGLE (ibm-es9000)
2229 real(kind=8) :: micseconds
2231 tcpu=cputime(micseconds,rcode)
2232 tcpu=(micseconds/1.0E6) - stime
2233 !***************************
2236 !***************************
2237 ! Next definitions for sun
2238 REAL(kind=8) :: ECPU,ETIME,ETCPU
2239 real(kind=8),dimension(2) :: tarray
2242 !***************************
2245 !***************************
2246 ! Next definitions for ksr
2247 ! this function uses the ksr timer ALL_SECONDS from the PMON library to
2248 ! return the elapsed time in seconds
2249 tcpu= all_seconds() - stime
2250 !***************************
2253 !***************************
2254 ! Next definitions for sgi
2255 real(kind=4) :: timar(2), etime
2256 seconds = etime(timar)
2257 !d print *,'seconds=',seconds,' stime=',stime
2260 tcpu=seconds - stime
2261 !***************************
2265 !***************************
2266 ! Next definitions for sgi
2267 real(kind=4) :: timar(2), etime
2268 seconds = etime(timar)
2269 !d print *,'seconds=',seconds,' stime=',stime
2272 tcpu=seconds - stime
2273 !***************************
2278 !***************************
2279 ! Next definitions for Cray
2281 ! curdat=curdat(1:9)
2282 ! call clock(curtim)
2283 ! curtim=curtim(1:8)
2286 !***************************
2289 !***************************
2290 ! Next definitions for RS6000
2291 integer(kind=4) :: i1,mclock
2293 tcpu = (i1+0.0D0)/100.0D0
2296 !***************************
2297 ! next definitions for windows NT Digital fortran
2298 real(kind=4) :: time_real
2299 call cpu_time(time_real)
2303 !***************************
2304 ! next definitions for windows NT Digital fortran
2305 real(kind=4) :: time_real
2306 call cpu_time(time_real)
2312 !-----------------------------------------------------------------------------
2314 subroutine dajczas(rntime,hrtime,mintime,sectime)
2316 ! include 'COMMON.IOUNITS'
2317 integer :: ihr,imn,isc
2318 real(kind=8) :: rntime,hrtime,mintime,sectime
2319 hrtime=rntime/3600.0D0
2321 mintime=aint((rntime-3600.0D0*hrtime)/60.0D0)
2322 sectime=aint((rntime-3600.0D0*hrtime-60.0D0*mintime)+0.5D0)
2323 if (sectime.eq.60.0D0) then
2325 mintime=mintime+1.0D0
2330 write (iout,328) ihr,imn,isc
2331 328 FORMAT(//'***** Computation time: ',I4 ,' hours ',I2 ,&
2332 ' minutes ', I2 ,' seconds *****')
2334 end subroutine dajczas
2335 !-----------------------------------------------------------------------------
2336 subroutine print_detailed_timing
2339 ! implicit real*8 (a-h,o-z)
2340 ! include 'DIMENSIONS'
2344 ! include 'COMMON.IOUNITS'
2345 ! include 'COMMON.TIME1'
2346 ! include 'COMMON.SETUP'
2347 real(kind=8) :: time1,time_barrier
2348 time_barrier = 0.0d0
2352 write (iout,'(80(1h=)/a/(80(1h=)))') &
2353 "Details of FG communication time"
2354 write (*,'(7(a40,1pe15.5/),40(1h-)/a40,1pe15.5/80(1h=))') &
2355 "BROADCAST:",time_bcast,"REDUCE:",time_reduce,&
2356 "GATHER:",time_gather,&
2357 "SCATTER:",time_scatter,"SENDRECV:",time_sendrecv,&
2358 "BARRIER ene",time_barrier_e,&
2359 "BARRIER grad",time_barrier_g,&
2361 time_bcast+time_reduce+time_gather+time_scatter+time_sendrecv
2362 write (*,*) fg_rank,myrank,&
2363 ': Total wall clock time',time1-walltime,' sec'
2364 write (*,*) "Processor",fg_rank,myrank,&
2365 ": BROADCAST time",time_bcast," REDUCE time",&
2366 time_reduce," GATHER time",time_gather," SCATTER time",&
2368 " SCATTER fmatmult",time_scatter_fmatmult,&
2369 " SCATTER ginvmult",time_scatter_ginvmult,&
2370 " SCATTER fmat",time_scatter_fmat,&
2371 " SCATTER ginv",time_scatter_ginv,&
2372 " SENDRECV",time_sendrecv,&
2373 " BARRIER ene",time_barrier_e,&
2374 " BARRIER GRAD",time_barrier_g,&
2375 " BCAST7",time_bcast7," BCASTC",time_bcastc,&
2376 " BCASTW",time_bcastw," ALLREDUCE",time_allreduce,&
2378 time_bcast+time_reduce+time_gather+time_scatter+ &
2379 time_sendrecv+time_barrier+time_bcastc
2381 write (*,*) "Processor",fg_rank,myrank," enecalc",time_enecalc
2382 write (*,*) "Processor",fg_rank,myrank," sumene",time_sumene
2383 write (*,*) "Processor",fg_rank,myrank," intfromcart",&
2385 write (*,*) "Processor",fg_rank,myrank," vecandderiv",&
2387 write (*,*) "Processor",fg_rank,myrank," setmatrices",&
2389 write (*,*) "Processor",fg_rank,myrank," ginvmult",&
2391 write (*,*) "Processor",fg_rank,myrank," fricmatmult",&
2393 write (*,*) "Processor",fg_rank,myrank," inttocart",&
2395 write (*,*) "Processor",fg_rank,myrank," sumgradient",&
2397 write (*,*) "Processor",fg_rank,myrank," intcartderiv",&
2399 if (fg_rank.eq.0) then
2400 write (*,*) "Processor",fg_rank,myrank," lagrangian",&
2402 write (*,*) "Processor",fg_rank,myrank," cartgrad",&
2406 end subroutine print_detailed_timing
2408 !-----------------------------------------------------------------------------
2409 subroutine homology_partition
2411 ! include 'DIMENSIONS'
2415 ! include 'COMMON.SBRIDGE'
2416 ! include 'COMMON.IOUNITS'
2417 ! include 'COMMON.SETUP'
2418 ! include 'COMMON.CONTROL'
2419 ! include 'COMMON.INTERACT'
2420 ! include 'COMMON.HOMOLOGY'
2421 !d write(iout,*)"homology_partition: lim_odl=",lim_odl,
2422 !d & " lim_dih",lim_dih
2424 if (me.eq.king .or. .not. out1file) write (iout,*) "MPI"
2425 call int_bounds(lim_odl,link_start_homo,link_end_homo)
2426 call int_bounds(lim_dih,idihconstr_start_homo, &
2427 idihconstr_end_homo)
2428 idihconstr_start_homo=idihconstr_start_homo+nnt-1+3
2429 idihconstr_end_homo=idihconstr_end_homo+nnt-1+3
2430 if (me.eq.king .or. .not. out1file)&
2431 write (iout,*) 'Processor',fg_rank,' CG group',kolor,&
2432 ' absolute rank',MyRank,&
2433 ' lim_odl',lim_odl,' link_start=',link_start_homo,&
2434 ' link_end',link_end_homo,' lim_dih',lim_dih,&
2435 ' idihconstr_start_homo',idihconstr_start_homo,&
2436 ' idihconstr_end_homo',idihconstr_end_homo
2438 write (iout,*) "Not MPI"
2440 link_end_homo=lim_odl
2441 idihconstr_start_homo=nnt+3
2442 idihconstr_end_homo=lim_dih+nnt-1+3
2444 ' lim_odl',lim_odl,' link_start=',link_start_homo, &
2445 ' link_end',link_end_homo,' lim_dih',lim_dih,&
2446 ' idihconstr_start_homo',idihconstr_start_homo,&
2447 ' idihconstr_end_homo',idihconstr_end_homo
2450 end subroutine homology_partition
2452 !-----------------------------------------------------------------------------