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 !el common /przechowalnia/
569 allocate(iturn3_start_all(0:nfgtasks))
570 allocate(iturn3_end_all(0:nfgtasks))
571 allocate(iturn4_start_all(0:nfgtasks))
572 allocate(iturn4_end_all(0:nfgtasks))
573 allocate(iatel_s_all(0:nfgtasks))
574 allocate(iatel_e_all(0:nfgtasks))
575 allocate(ielstart_all(nres,0:nfgtasks-1))
576 allocate(ielend_all(nres,0:nfgtasks-1))
578 allocate(ntask_cont_from_all(0:nfgtasks-1))
579 allocate(ntask_cont_to_all(0:nfgtasks-1))
580 allocate(itask_cont_from_all(0:nfgtasks-1,0:nfgtasks-1))
581 allocate(itask_cont_to_all(0:nfgtasks-1,0:nfgtasks-1))
584 print *,"NCT",nct_molec(1),nct
585 do i=1,nres !el !maxres
599 !d write (iout,*) 'ns=',ns,' nss=',nss,' ihpb,jhpb',
600 !d & (ihpb(i),jhpb(i),i=1,nss)
601 ! print *,nnt,nct_molec(1)
602 do i=nnt,nct_molec(1)-1
607 if (ihpb(ii).eq.i+nres) then
614 ! print *,'i=',i,' scheck=',scheck,' jj=',jj
615 !d write (iout,*) 'i=',i,' scheck=',scheck,' jj=',jj
619 ! write (iout,*) 'jj=i+1'
620 call int_partition(ind_scint,my_sc_inds,my_sc_inde,i,&
621 iatsc_s,iatsc_e,i+2,nct_molec(1),nint_gr(i),istart(i,1),iend(i,1),*12)
627 else if (jj.eq.nct_molec(1)) then
629 ! write (iout,*) 'jj=nct'
630 call int_partition(ind_scint,my_sc_inds,my_sc_inde,i,&
631 iatsc_s,iatsc_e,i+1,nct_molec(1)-1,nint_gr(i),istart(i,1),iend(i,1),*12)
635 iend(i,1)=nct_molecule(1)-1
639 call int_partition(ind_scint,my_sc_inds,my_sc_inde,i,&
640 iatsc_s,iatsc_e,i+1,jj-1,nint_gr(i),istart(i,1),iend(i,1),*12)
642 call int_partition(ind_scint,my_sc_inds,my_sc_inde,i,&
643 iatsc_s,iatsc_e,jj+1,nct_molec(1),nint_gr(i),istart(i,ii),iend(i,ii),*12)
650 iend(i,2)=nct_molec(1)
655 ! print *,"i for EVDW",iatsc_s,iatsc_e,istart(i,1),iend(i,1),&
656 ! i+1,nct_molec(1),nint_gr(i),ind_scint,my_sc_inds,my_sc_inde,i
657 call int_partition(ind_scint,my_sc_inds,my_sc_inde,i,&
658 iatsc_s,iatsc_e,i+1,nct_molec(1),nint_gr(i), &
659 istart(i,1),iend(i,1),*12)
660 ! print *,"i for EVDW",iatsc_s,iatsc_e,istart(i,1),iend(i,1)
664 iend(i,1)=nct_molec(1)
665 ind_scint=ind_scint+nct_molec(1)-i
669 ind_scint_old=ind_scint
673 ! print *,"i for EVDW",iatsc_s,iatsc_e,istart(i,1),iend(i,1)
679 if (iatsc_s.eq.0) iatsc_s=1
680 !----------------- scaling for nucleic acid GB
681 n_sc_int_tot_nucl=(nct_molec(2)-nnt_molec(2)+1)*(nct_molec(2)-nnt_molec(2))/2
682 call int_bounds(n_sc_int_tot_nucl,my_sc_inds_nucl,my_sc_inde_nucl)
683 !write (iout,*) 'INIT_INT_TABLE nres=',nres,' nnt=',nnt,' nct=',nct
685 write (iout,*) 'Processor',fg_rank,' CG group',kolor,&
686 ' absolute rank',MyRank,&
687 ' n_sc_int_tot',n_sc_int_tot_nucl,' my_sc_inds=',my_sc_inds_nucl,&
688 ' my_sc_inde',my_sc_inde_nucl
692 do i=1,nres !el !maxres
700 iscpstart_nucl(i,j)=0
704 do i=nnt_molec(2),nct_molec(2)-1
706 call int_partition(ind_scint_nucl,my_sc_inds_nucl,my_sc_inde_nucl,i,&
707 iatsc_s_nucl,iatsc_e_nucl,i+1,nct_molec(2),nint_gr_nucl(i), &
708 istart_nucl(i,1),iend_nucl(i,1),*112)
709 print *,istart_nucl(i,1)
712 if (iatsc_s_nucl.eq.0) iatsc_s_nucl=1
713 print *,"tu mam",iatsc_s_nucl,iatsc_e_nucl
716 if (lprint) write (*,*) 'Processor',fg_rank,' CG Group',kolor,&
717 ' absolute rank',myrank,' iatsc_s=',iatsc_s,' iatsc_e=',iatsc_e
721 write (iout,'(a)') 'Interaction array:'
723 write (iout,'(i3,2(2x,2i3))') &
724 i,(istart(i,iint),iend(i,iint),iint=1,nint_gr(i))
728 write (iout,'(a)') 'Interaction array2:'
729 do i=iatsc_s_nucl,iatsc_e_nucl
730 write (iout,'(i3,2(2x,2i4))') &
731 i,(istart_nucl(i,iint),iend_nucl(i,iint),iint=1,nint_gr_nucl(i))
734 ispp=4 !?? wham ispp=2
736 ! Now partition the electrostatic-interaction array
737 if (nres_molec(1).eq.0) then
739 elseif (itype(nres_molec(1),1).eq.ntyp1_molec(1)) then
740 npept=nres_molec(1)-nnt-1
742 npept=nres_molec(1)-nnt
744 nele_int_tot=(npept-ispp)*(npept-ispp+1)/2
745 call int_bounds(nele_int_tot,my_ele_inds,my_ele_inde)
747 write (*,*) 'Processor',fg_rank,' CG group',kolor,&
748 ' absolute rank',MyRank,&
749 ' nele_int_tot',nele_int_tot,' my_ele_inds=',my_ele_inds,&
750 ' my_ele_inde',my_ele_inde
755 ! if (itype(nres_molec(1),1).eq.ntyp1_molec(1)) then
756 ! nct_molec(1)=nres_molec(1)-1
758 ! nct_molec(1)=nres_molec(1)
760 ! print *,"nct",nct,nct_molec(1),itype(nres_molec(1),1),ntyp_molec(1)
761 do i=nnt,nct_molec(1)-3
763 call int_partition(ind_eleint,my_ele_inds,my_ele_inde,i,&
764 iatel_s,iatel_e,i+ispp,nct_molec(1)-1,ijunk,ielstart(i),ielend(i),*13)
767 if (iatel_s.eq.0) iatel_s=1
768 !----------now nucleic acid
769 ! if (itype(nres_molec(2),2).eq.ntyp1_molec(2)) then
770 npept_nucl=nct_molec(2)-nnt_molec(2)
772 ! npept_nucl=nct_molec(2)-nnt_molec(2)
774 nele_int_tot_nucl=(npept_nucl-ispp)*(npept_nucl-ispp+1)/2
775 call int_bounds(nele_int_tot_nucl,my_ele_inds_nucl,my_ele_inde_nucl)
777 write (*,*) 'Processor',fg_rank,' CG group',kolor,&
778 ' absolute rank',MyRank,&
779 ' nele_int_tot',nele_int_tot,' my_ele_inds=',my_ele_inds,&
780 ' my_ele_inde',my_ele_inde
784 ind_eleint_old_nucl=0
785 ! if (itype(nres_molec(1),1).eq.ntyp1_molec(1)) then
786 ! nct_molec(1)=nres_molec(1)-1
788 ! nct_molec(1)=nres_molec(1)
790 ! print *,"nct",nct,nct_molec(1),itype(nres_molec(1),1),ntyp_molec(1)
791 do i=nnt_molec(2),nct_molec(2)-3
793 call int_partition(ind_eleint_nucl,my_ele_inds_nucl,my_ele_inde_nucl,i,&
794 iatel_s_nucl,iatel_e_nucl,i+ispp,nct_molec(2)-1,&
795 ijunk,ielstart_nucl(i),ielend_nucl(i),*113)
798 if (iatel_s_nucl.eq.0) iatel_s_nucl=1
800 nele_int_tot_vdw=(npept-2)*(npept-2+1)/2
801 ! write (iout,*) "nele_int_tot_vdw",nele_int_tot_vdw
802 call int_bounds(nele_int_tot_vdw,my_ele_inds_vdw,my_ele_inde_vdw)
803 ! write (iout,*) "my_ele_inds_vdw",my_ele_inds_vdw,
804 ! & " my_ele_inde_vdw",my_ele_inde_vdw
809 do i=nnt,nct_molec(1)-3
811 call int_partition(ind_eleint_vdw,my_ele_inds_vdw,&
813 iatel_s_vdw,iatel_e_vdw,i+2,nct_molec(1)-1,ijunk,ielstart_vdw(i),&
815 ! write (iout,*) i," ielstart_vdw",ielstart_vdw(i),
816 ! & " ielend_vdw",ielend_vdw(i)
818 if (iatel_s_vdw.eq.0) iatel_s_vdw=1
820 if (iatel_s.eq.0) iatel_s=1
821 if (iatel_s_vdw.eq.0) iatel_s_vdw=1
822 nele_int_tot_vdw_nucl=(npept_nucl-2)*(npept_nucl-2+1)/2
823 ! write (iout,*) "nele_int_tot_vdw",nele_int_tot_vdw
824 call int_bounds(nele_int_tot_vdw_nucl,my_ele_inds_vdw_nucl,&
825 my_ele_inde_vdw_nucl)
826 ! write (iout,*) "my_ele_inds_vdw",my_ele_inds_vdw,
827 ! & " my_ele_inde_vdw",my_ele_inde_vdw
828 ind_eleint_vdw_nucl=0
829 ind_eleint_vdw_old_nucl=0
832 do i=nnt_molec(2),nct_molec(2)-3
834 call int_partition(ind_eleint_vdw_nucl,my_ele_inds_vdw_nucl,&
835 my_ele_inde_vdw_nucl,i,&
836 iatel_s_vdw_nucl,iatel_e_vdw_nucl,i+2,nct_molec(2)-1,&
837 ijunk,ielstart_vdw_nucl(i),&
839 ! write (iout,*) i," ielstart_vdw",ielstart_vdw(i),
840 ! & " ielend_vdw",ielend_vdw(i)
842 if (iatel_s_vdw.eq.0) iatel_s_vdw_nucl=1
847 iatel_e=nct_molec(1)-5 ! ?? wham iatel_e=nct-3
849 ielstart(i)=i+4 ! ?? wham +2
850 ielend(i)=nct_molec(1)-1
853 iatel_e_vdw=nct_molec(1)-3
854 do i=iatel_s_vdw,iatel_e_vdw
856 ielend_vdw(i)=nct_molec(1)-1
860 write (*,'(a)') 'Processor',fg_rank,' CG group',kolor,&
861 ' absolute rank',MyRank
862 write (iout,*) 'Electrostatic interaction array:'
864 write (iout,'(i3,2(2x,2i3))') i,ielstart(i),ielend(i)
870 ! Partition the SC-p interaction array
872 nscp_int_tot=(npept-iscp+1)*(npept-iscp+1)
873 call int_bounds(nscp_int_tot,my_scp_inds,my_scp_inde)
874 if (lprint) write (iout,*) 'Processor',fg_rank,' CG group',kolor,&
875 ' absolute rank',myrank,&
876 ' nscp_int_tot',nscp_int_tot,' my_scp_inds=',my_scp_inds,&
877 ' my_scp_inde',my_scp_inde
882 do i=nnt,nct_molec(1)-1
883 if (i.lt.nnt+iscp) then
884 !d write (iout,*) 'i.le.nnt+iscp'
885 call int_partition(ind_scpint,my_scp_inds,my_scp_inde,i,&
886 iatscp_s,iatscp_e,i+iscp,nct_molec(1),nscp_gr(i),iscpstart(i,1),&
888 else if (i.gt.nct-iscp) then
889 !d write (iout,*) 'i.gt.nct-iscp'
890 call int_partition(ind_scpint,my_scp_inds,my_scp_inde,i,&
891 iatscp_s,iatscp_e,nnt,i-iscp,nscp_gr(i),iscpstart(i,1),&
894 call int_partition(ind_scpint,my_scp_inds,my_scp_inde,i,&
895 iatscp_s,iatscp_e,nnt,i-iscp,nscp_gr(i),iscpstart(i,1),&
898 call int_partition(ind_scpint,my_scp_inds,my_scp_inde,i,&
899 iatscp_s,iatscp_e,i+iscp,nct_molec(1),nscp_gr(i),iscpstart(i,ii),&
904 print *,"before inloop3",iatscp_s,iatscp_e,iscp_nucl
905 nscp_int_tot_nucl=(npept_nucl-iscp_nucl+1)*(npept_nucl-iscp_nucl+1)
906 call int_bounds(nscp_int_tot_nucl,my_scp_inds_nucl,my_scp_inde_nucl)
907 if (lprint) write (iout,*) 'Processor',fg_rank,' CG group',kolor,&
908 ' absolute rank',myrank,&
909 ' nscp_int_tot',nscp_int_tot_nucl,' my_scp_inds=',my_scp_inds_nucl,&
910 ' my_scp_inde',my_scp_inde_nucl
911 print *,"nscp_int_tot_nucl",nscp_int_tot_nucl,my_scp_inds_nucl,my_scp_inde_nucl
915 ind_scpint_old_nucl=0
916 do i=nnt_molec(2),nct_molec(2)-1
917 print *,"inloop3",i,nnt_molec(2)+iscp,nct_molec(2)-iscp
918 if (i.lt.nnt_molec(2)+iscp) then
919 !d write (iout,*) 'i.le.nnt+iscp'
920 call int_partition(ind_scpint_nucl,my_scp_inds_nucl,&
921 my_scp_inde_nucl,i,iatscp_s_nucl,iatscp_e_nucl,i+iscp,&
922 nct_molec(2),nscp_gr_nucl(i),iscpstart_nucl(i,1),&
923 iscpend_nucl(i,1),*114)
924 else if (i.gt.nct_molec(2)-iscp) then
925 !d write (iout,*) 'i.gt.nct-iscp'
926 call int_partition(ind_scpint_nucl,my_scp_inds_nucl,&
928 iatscp_s_nucl,iatscp_e_nucl,nnt_molec(2),i-iscp,nscp_gr_nucl(i),&
929 iscpstart_nucl(i,1),&
930 iscpend_nucl(i,1),*114)
932 call int_partition(ind_scpint_nucl,my_scp_inds_nucl,&
933 my_scp_inde_nucl,i,iatscp_s_nucl,iatscp_e_nucl,nnt_molec(2),&
934 i-iscp,nscp_gr_nucl(i),iscpstart_nucl(i,1),&
935 iscpend_nucl(i,1),*114)
937 call int_partition(ind_scpint_nucl,my_scp_inds_nucl,&
938 my_scp_inde_nucl,i,iatscp_s_nucl,iatscp_e_nucl,i+iscp,&
939 nct_molec(2),nscp_gr_nucl(i),iscpstart_nucl(i,ii),&
940 iscpend_nucl(i,ii),*114)
944 print *, "after inloop3",iatscp_s_nucl,iatscp_e_nucl
945 if (iatscp_s_nucl.eq.0) iatscp_s_nucl=1
948 iatscp_e=nct_molec(1)-1
949 do i=nnt,nct_molec(1)-1
950 if (i.lt.nnt+iscp) then
952 iscpstart(i,1)=i+iscp
953 iscpend(i,1)=nct_molec(1)
954 elseif (i.gt.nct-iscp) then
962 iscpstart(i,2)=i+iscp
963 iscpend(i,2)=nct_molec(1)
967 if (iatscp_s.eq.0) iatscp_s=1
969 write (iout,'(a)') 'SC-p interaction array:'
970 do i=iatscp_s,iatscp_e
971 write (iout,'(i3,2(2x,2i3))') &
972 i,(iscpstart(i,j),iscpend(i,j),j=1,nscp_gr(i))
975 ! Partition local interactions
977 call int_bounds(nres_molec(1)-2,loc_start,loc_end)
978 loc_start=loc_start+1
980 call int_bounds(nres_molec(2)-2,loc_start_nucl,loc_end_nucl)
981 loc_start_nucl=loc_start_nucl+1+nres_molec(1)
982 loc_end_nucl=loc_end_nucl+1+nres_molec(1)
983 call int_bounds(nres_molec(1)-2,ithet_start,ithet_end)
984 ithet_start=ithet_start+2
985 ithet_end=ithet_end+2
986 call int_bounds(nres_molec(2)-2,ithet_nucl_start,ithet_nucl_end)
987 ithet_nucl_start=ithet_nucl_start+2+nres_molec(1)
988 ithet_nucl_end=ithet_nucl_end+2+nres_molec(1)
989 call int_bounds(nct_molec(1)-nnt-2,iturn3_start,iturn3_end)
990 iturn3_start=iturn3_start+nnt
991 iphi_start=iturn3_start+2
992 iturn3_end=iturn3_end+nnt
993 iphi_end=iturn3_end+2
994 iturn3_start=iturn3_start-1
995 iturn3_end=iturn3_end-1
996 call int_bounds(nct_molec(2)-nnt_molec(2)-2,iphi_nucl_start,iphi_nucl_end)
997 iphi_nucl_start=iphi_nucl_start+nnt_molec(2)+2
998 iphi_nucl_end=iphi_nucl_end+nnt_molec(2)+2
999 print *,"KURDE",iphi_nucl_start,iphi_nucl_end
1000 call int_bounds(nres_molec(1)-3,itau_start,itau_end)
1001 itau_start=itau_start+3
1003 call int_bounds(nres_molec(1)-3,iphi1_start,iphi1_end)
1004 iphi1_start=iphi1_start+3
1005 iphi1_end=iphi1_end+3
1006 call int_bounds(nct_molec(1)-nnt-3,iturn4_start,iturn4_end)
1007 iturn4_start=iturn4_start+nnt
1008 iphid_start=iturn4_start+2
1009 iturn4_end=iturn4_end+nnt
1010 iphid_end=iturn4_end+2
1011 iturn4_start=iturn4_start-1
1012 iturn4_end=iturn4_end-1
1013 ! print *,"TUTUTU",nres_molec(1),nres
1014 call int_bounds(nres_molec(1)-2,ibond_start,ibond_end)
1015 ibond_start=ibond_start+1
1016 ibond_end=ibond_end+1
1017 ! print *,ibond_start,ibond_end
1018 call int_bounds(nct_molec(1)-nnt,ibondp_start,ibondp_end)
1019 ibondp_start=ibondp_start+nnt
1020 ibondp_end=ibondp_end+nnt
1021 call int_bounds(nres_molec(2)-2,ibond_nucl_start,ibond_nucl_end)
1022 ibond_nucl_start=ibond_nucl_start+nnt_molec(2)-1
1023 ibond_nucl_end=ibond_nucl_end+nnt_molec(2)-1
1024 print *,"NUCLibond",ibond_nucl_start,ibond_nucl_end
1025 if (nres_molec(2).ne.0) then
1026 print *, "before devision",nnt_molec(2),nct_molec(2)-nnt_molec(2)
1027 call int_bounds(nct_molec(2)-nnt_molec(2),ibondp_nucl_start,ibondp_nucl_end)
1028 ibondp_nucl_start=ibondp_nucl_start+nnt_molec(2)
1029 ibondp_nucl_end=ibondp_nucl_end+nnt_molec(2)
1034 print *,"NUCLibond2",ibondp_nucl_start,ibondp_nucl_end
1037 call int_bounds1(nres_molec(1)-1,ivec_start,ivec_end)
1038 ! print *,"Processor",myrank,fg_rank,fg_rank1,
1039 ! & " ivec_start",ivec_start," ivec_end",ivec_end
1040 iset_start=loc_start+2
1042 call int_bounds(nres_molec(1),ilip_start,ilip_end)
1043 ilip_start=ilip_start
1045 call int_bounds(nres_molec(1)-1,itube_start,itube_end)
1046 itube_start=itube_start
1048 if (ndih_constr.eq.0) then
1052 call int_bounds(ndih_constr,idihconstr_start,idihconstr_end)
1054 if (ntheta_constr.eq.0) then
1055 ithetaconstr_start=1
1059 (ntheta_constr,ithetaconstr_start,ithetaconstr_end)
1062 ! nsumgrad=(nres-nnt)*(nres-nnt+1)/2
1064 nsumgrad=(nres-nnt)*(nres-nnt+1)/2
1066 call int_bounds(nsumgrad,ngrad_start,ngrad_end)
1067 igrad_start=((2*nlen+1) &
1068 -sqrt(float((2*nlen-1)**2-8*(ngrad_start-1))))/2
1069 igrad_end=((2*nlen+1) &
1070 -sqrt(float((2*nlen-1)**2-8*(ngrad_end-1))))/2
1071 !el allocate(jgrad_start(igrad_start:igrad_end))
1072 !el allocate(jgrad_end(igrad_start:igrad_end)) !(maxres)
1073 jgrad_start(igrad_start)= &
1074 ngrad_start-(2*nlen-igrad_start)*(igrad_start-1)/2 &
1076 jgrad_end(igrad_start)=nres
1077 if (igrad_end.gt.igrad_start) jgrad_start(igrad_end)=igrad_end+1
1078 jgrad_end(igrad_end)=ngrad_end-(2*nlen-igrad_end)*(igrad_end-1)/2 &
1080 do i=igrad_start+1,igrad_end-1
1085 write (*,*) 'Processor:',fg_rank,' CG group',kolor,&
1086 ' absolute rank',myrank,&
1087 ' loc_start',loc_start,' loc_end',loc_end,&
1088 ' ithet_start',ithet_start,' ithet_end',ithet_end,&
1089 ' iphi_start',iphi_start,' iphi_end',iphi_end,&
1090 ' iphid_start',iphid_start,' iphid_end',iphid_end,&
1091 ' ibond_start',ibond_start,' ibond_end',ibond_end,&
1092 ' ibondp_start',ibondp_start,' ibondp_end',ibondp_end,&
1093 ' iturn3_start',iturn3_start,' iturn3_end',iturn3_end,&
1094 ' iturn4_start',iturn4_start,' iturn4_end',iturn4_end,&
1095 ' ivec_start',ivec_start,' ivec_end',ivec_end,&
1096 ' iset_start',iset_start,' iset_end',iset_end,&
1097 ' idihconstr_start',idihconstr_start,' idihconstr_end',&
1099 write (*,*) 'Processor:',fg_rank,myrank,' igrad_start',&
1100 igrad_start,' igrad_end',igrad_end,' ngrad_start',ngrad_start,&
1101 ' ngrad_end',ngrad_end
1102 ! do i=igrad_start,igrad_end
1103 ! write(*,*) 'Processor:',fg_rank,myrank,i,&
1104 ! jgrad_start(i),jgrad_end(i)
1107 if (nfgtasks.gt.1) then
1108 call MPI_Allgather(ivec_start,1,MPI_INTEGER,ivec_displ(0),1,&
1109 MPI_INTEGER,FG_COMM1,IERROR)
1110 iaux=ivec_end-ivec_start+1
1111 call MPI_Allgather(iaux,1,MPI_INTEGER,ivec_count(0),1,&
1112 MPI_INTEGER,FG_COMM1,IERROR)
1113 call MPI_Allgather(iset_start-2,1,MPI_INTEGER,iset_displ(0),1,&
1114 MPI_INTEGER,FG_COMM,IERROR)
1115 iaux=iset_end-iset_start+1
1116 call MPI_Allgather(iaux,1,MPI_INTEGER,iset_count(0),1,&
1117 MPI_INTEGER,FG_COMM,IERROR)
1118 call MPI_Allgather(ibond_start,1,MPI_INTEGER,ibond_displ(0),1,&
1119 MPI_INTEGER,FG_COMM,IERROR)
1120 iaux=ibond_end-ibond_start+1
1121 call MPI_Allgather(iaux,1,MPI_INTEGER,ibond_count(0),1,&
1122 MPI_INTEGER,FG_COMM,IERROR)
1123 call MPI_Allgather(ithet_start,1,MPI_INTEGER,ithet_displ(0),1,&
1124 MPI_INTEGER,FG_COMM,IERROR)
1125 iaux=ithet_end-ithet_start+1
1126 call MPI_Allgather(iaux,1,MPI_INTEGER,ithet_count(0),1,&
1127 MPI_INTEGER,FG_COMM,IERROR)
1128 call MPI_Allgather(iphi_start,1,MPI_INTEGER,iphi_displ(0),1,&
1129 MPI_INTEGER,FG_COMM,IERROR)
1130 iaux=iphi_end-iphi_start+1
1131 call MPI_Allgather(iaux,1,MPI_INTEGER,iphi_count(0),1,&
1132 MPI_INTEGER,FG_COMM,IERROR)
1133 call MPI_Allgather(iphi1_start,1,MPI_INTEGER,iphi1_displ(0),1,&
1134 MPI_INTEGER,FG_COMM,IERROR)
1135 iaux=iphi1_end-iphi1_start+1
1136 call MPI_Allgather(iaux,1,MPI_INTEGER,iphi1_count(0),1,&
1137 MPI_INTEGER,FG_COMM,IERROR)
1144 call MPI_Allgather(iturn3_start,1,MPI_INTEGER,&
1145 iturn3_start_all(0),1,MPI_INTEGER,FG_COMM,IERROR)
1146 call MPI_Allgather(iturn4_start,1,MPI_INTEGER,&
1147 iturn4_start_all(0),1,MPI_INTEGER,FG_COMM,IERROR)
1148 call MPI_Allgather(iturn3_end,1,MPI_INTEGER,&
1149 iturn3_end_all(0),1,MPI_INTEGER,FG_COMM,IERROR)
1150 call MPI_Allgather(iturn4_end,1,MPI_INTEGER,&
1151 iturn4_end_all(0),1,MPI_INTEGER,FG_COMM,IERROR)
1152 call MPI_Allgather(iatel_s,1,MPI_INTEGER,&
1153 iatel_s_all(0),1,MPI_INTEGER,FG_COMM,IERROR)
1154 call MPI_Allgather(iatel_e,1,MPI_INTEGER,&
1155 iatel_e_all(0),1,MPI_INTEGER,FG_COMM,IERROR)
1156 call MPI_Allgather(ielstart(1),nres,MPI_INTEGER,&
1157 ielstart_all(1,0),nres,MPI_INTEGER,FG_COMM,IERROR)
1158 call MPI_Allgather(ielend(1),nres,MPI_INTEGER,&
1159 ielend_all(1,0),nres,MPI_INTEGER,FG_COMM,IERROR)
1161 write (iout,*) "iatel_s_all",(iatel_s_all(i),i=0,nfgtasks)
1162 write (iout,*) "iatel_e_all",(iatel_e_all(i),i=0,nfgtasks)
1163 write (iout,*) "iturn3_start_all",&
1164 (iturn3_start_all(i),i=0,nfgtasks-1)
1165 write (iout,*) "iturn3_end_all",&
1166 (iturn3_end_all(i),i=0,nfgtasks-1)
1167 write (iout,*) "iturn4_start_all",&
1168 (iturn4_start_all(i),i=0,nfgtasks-1)
1169 write (iout,*) "iturn4_end_all",&
1170 (iturn4_end_all(i),i=0,nfgtasks-1)
1171 write (iout,*) "The ielstart_all array"
1173 write (iout,'(20i4)') i,(ielstart_all(i,j),j=0,nfgtasks-1)
1175 write (iout,*) "The ielend_all array"
1177 write (iout,'(20i4)') i,(ielend_all(i,j),j=0,nfgtasks-1)
1183 itask_cont_from(0)=fg_rank
1184 itask_cont_to(0)=fg_rank
1186 !el allocate(iturn3_sent(4,iturn3_start:iturn3_end))
1187 !el allocate(iturn4_sent(4,iturn4_start:iturn4_end)) !(4,maxres)
1188 do ii=iturn3_start,iturn3_end
1189 call add_int(ii,ii+2,iturn3_sent(1,ii),&
1190 ntask_cont_to,itask_cont_to,flag)
1192 do ii=iturn4_start,iturn4_end
1193 call add_int(ii,ii+3,iturn4_sent(1,ii),&
1194 ntask_cont_to,itask_cont_to,flag)
1196 do ii=iturn3_start,iturn3_end
1197 call add_int_from(ii,ii+2,ntask_cont_from,itask_cont_from)
1199 do ii=iturn4_start,iturn4_end
1200 call add_int_from(ii,ii+3,ntask_cont_from,itask_cont_from)
1203 write (iout,*) "After turn3 ntask_cont_from",ntask_cont_from,&
1204 " ntask_cont_to",ntask_cont_to
1205 write (iout,*) "itask_cont_from",&
1206 (itask_cont_from(i),i=1,ntask_cont_from)
1207 write (iout,*) "itask_cont_to",&
1208 (itask_cont_to(i),i=1,ntask_cont_to)
1211 ! write (iout,*) "Loop forward"
1213 do i=iatel_s,iatel_e
1214 ! write (iout,*) "from loop i=",i
1216 do j=ielstart(i),ielend(i)
1217 call add_int_from(i,j,ntask_cont_from,itask_cont_from)
1220 ! write (iout,*) "Loop backward iatel_e-1",iatel_e-1,
1221 ! & " iatel_e",iatel_e
1224 do i=iatel_s,iatel_e
1225 ! write (iout,*) "i",i," ielstart",ielstart(i),
1226 ! & " ielend",ielend(i)
1229 do j=ielstart(i),ielend(i)
1230 call add_int(i,j,iint_sent(1,j,nat_sent+1),ntask_cont_to,&
1235 iat_sent(nat_sent)=i
1239 write (iout,*)"After longrange ntask_cont_from",ntask_cont_from,&
1240 " ntask_cont_to",ntask_cont_to
1241 write (iout,*) "itask_cont_from",&
1242 (itask_cont_from(i),i=1,ntask_cont_from)
1243 write (iout,*) "itask_cont_to",&
1244 (itask_cont_to(i),i=1,ntask_cont_to)
1246 write (iout,*) "iint_sent"
1249 write (iout,'(20i4)') ii,(j,(iint_sent(k,j,i),k=1,4),&
1250 j=ielstart(ii),ielend(ii))
1252 write (iout,*) "iturn3_sent iturn3_start",iturn3_start,&
1253 " iturn3_end",iturn3_end
1254 write (iout,'(20i4)') (i,(iturn3_sent(j,i),j=1,4),&
1255 i=iturn3_start,iturn3_end)
1256 write (iout,*) "iturn4_sent iturn4_start",iturn4_start,&
1257 " iturn4_end",iturn4_end
1258 write (iout,'(20i4)') (i,(iturn4_sent(j,i),j=1,4),&
1259 i=iturn4_start,iturn4_end)
1262 call MPI_Gather(ntask_cont_from,1,MPI_INTEGER,&
1263 ntask_cont_from_all,1,MPI_INTEGER,king,FG_COMM,IERR)
1264 ! write (iout,*) "Gather ntask_cont_from ended"
1266 call MPI_Gather(itask_cont_from(0),nfgtasks,MPI_INTEGER,&
1267 itask_cont_from_all(0,0),nfgtasks,MPI_INTEGER,king,&
1269 ! write (iout,*) "Gather itask_cont_from ended"
1271 call MPI_Gather(ntask_cont_to,1,MPI_INTEGER,ntask_cont_to_all,&
1272 1,MPI_INTEGER,king,FG_COMM,IERR)
1273 ! write (iout,*) "Gather ntask_cont_to ended"
1275 call MPI_Gather(itask_cont_to,nfgtasks,MPI_INTEGER,&
1276 itask_cont_to_all,nfgtasks,MPI_INTEGER,king,FG_COMM,IERR)
1277 ! write (iout,*) "Gather itask_cont_to ended"
1279 if (fg_rank.eq.king) then
1280 write (iout,*)"Contact receive task map (proc, #tasks, tasks)"
1282 write (iout,'(20i4)') i,ntask_cont_from_all(i),&
1283 (itask_cont_from_all(j,i),j=1,ntask_cont_from_all(i))
1287 write (iout,*) "Contact send task map (proc, #tasks, tasks)"
1289 write (iout,'(20i4)') i,ntask_cont_to_all(i),&
1290 (itask_cont_to_all(j,i),j=1,ntask_cont_to_all(i))
1294 ! Check if every send will have a matching receive
1298 ncheck_to=ncheck_to+ntask_cont_to_all(i)
1299 ncheck_from=ncheck_from+ntask_cont_from_all(i)
1301 write (iout,*) "Control sums",ncheck_from,ncheck_to
1302 if (ncheck_from.ne.ncheck_to) then
1303 write (iout,*) "Error: #receive differs from #send."
1304 write (iout,*) "Terminating program...!"
1310 do j=1,ntask_cont_to_all(i)
1311 ii=itask_cont_to_all(j,i)
1312 do k=1,ntask_cont_from_all(ii)
1313 if (itask_cont_from_all(k,ii).eq.i) then
1314 if(lprint)write(iout,*)"Matching send/receive",i,ii
1318 if (k.eq.ntask_cont_from_all(ii)+1) then
1320 write (iout,*) "Error: send by",j," to",ii,&
1321 " would have no matching receive"
1327 write (iout,*) "Unmatched sends; terminating program"
1331 call MPI_Bcast(flag,1,MPI_LOGICAL,king,FG_COMM,IERROR)
1332 ! write (iout,*) "flag broadcast ended flag=",flag
1335 call MPI_Finalize(IERROR)
1336 stop "Error in INIT_INT_TABLE: unmatched send/receive."
1338 call MPI_Comm_group(FG_COMM,fg_group,IERR)
1339 ! write (iout,*) "MPI_Comm_group ended"
1341 call MPI_Group_incl(fg_group,ntask_cont_from+1,&
1342 itask_cont_from(0),CONT_FROM_GROUP,IERR)
1343 call MPI_Group_incl(fg_group,ntask_cont_to+1,itask_cont_to(0),&
1347 iaux=4*(ielend(ii)-ielstart(ii)+1)
1348 call MPI_Group_translate_ranks(fg_group,iaux,&
1349 iint_sent(1,ielstart(ii),i),CONT_TO_GROUP,&
1350 iint_sent_local(1,ielstart(ii),i),IERR )
1351 ! write (iout,*) "Ranks translated i=",i
1354 iaux=4*(iturn3_end-iturn3_start+1)
1355 call MPI_Group_translate_ranks(fg_group,iaux,&
1356 iturn3_sent(1,iturn3_start),CONT_TO_GROUP,&
1357 iturn3_sent_local(1,iturn3_start),IERR)
1358 iaux=4*(iturn4_end-iturn4_start+1)
1359 call MPI_Group_translate_ranks(fg_group,iaux,&
1360 iturn4_sent(1,iturn4_start),CONT_TO_GROUP,&
1361 iturn4_sent_local(1,iturn4_start),IERR)
1363 write (iout,*) "iint_sent_local"
1366 write (iout,'(20i4)') ii,(j,(iint_sent_local(k,j,i),k=1,4),&
1367 j=ielstart(ii),ielend(ii))
1370 write (iout,*) "iturn3_sent_local iturn3_start",iturn3_start,&
1371 " iturn3_end",iturn3_end
1372 write (iout,'(20i4)') (i,(iturn3_sent_local(j,i),j=1,4),&
1373 i=iturn3_start,iturn3_end)
1374 write (iout,*) "iturn4_sent_local iturn4_start",iturn4_start,&
1375 " iturn4_end",iturn4_end
1376 write (iout,'(20i4)') (i,(iturn4_sent_local(j,i),j=1,4),&
1377 i=iturn4_start,iturn4_end)
1380 call MPI_Group_free(fg_group,ierr)
1381 call MPI_Group_free(cont_from_group,ierr)
1382 call MPI_Group_free(cont_to_group,ierr)
1383 call MPI_Type_contiguous(3,MPI_DOUBLE_PRECISION,MPI_UYZ,IERROR)
1384 call MPI_Type_commit(MPI_UYZ,IERROR)
1385 call MPI_Type_contiguous(18,MPI_DOUBLE_PRECISION,MPI_UYZGRAD,&
1387 call MPI_Type_commit(MPI_UYZGRAD,IERROR)
1388 call MPI_Type_contiguous(maxcontsshi,MPI_INTEGER,MPI_I50,IERROR)
1389 call MPI_Type_commit(MPI_I50,IERROR)
1390 call MPI_Type_contiguous(maxcontsshi,MPI_DOUBLE_PRECISION,MPI_D50,IERROR)
1391 call MPI_Type_commit(MPI_D50,IERROR)
1393 impishi=maxcontsshi*3
1394 ! call MPI_Type_contiguous(impishi,MPI_DOUBLE_PRECISION, &
1396 ! call MPI_Type_commit(MPI_SHI,IERROR)
1397 ! print *,MPI_SHI,"MPI_SHI",MPI_D50
1398 call MPI_Type_contiguous(2,MPI_DOUBLE_PRECISION,MPI_MU,IERROR)
1399 call MPI_Type_commit(MPI_MU,IERROR)
1400 call MPI_Type_contiguous(4,MPI_DOUBLE_PRECISION,MPI_MAT1,IERROR)
1401 call MPI_Type_commit(MPI_MAT1,IERROR)
1402 call MPI_Type_contiguous(8,MPI_DOUBLE_PRECISION,MPI_MAT2,IERROR)
1403 call MPI_Type_commit(MPI_MAT2,IERROR)
1404 call MPI_Type_contiguous(6,MPI_DOUBLE_PRECISION,MPI_THET,IERROR)
1405 call MPI_Type_commit(MPI_THET,IERROR)
1406 call MPI_Type_contiguous(9,MPI_DOUBLE_PRECISION,MPI_GAM,IERROR)
1407 call MPI_Type_commit(MPI_GAM,IERROR)
1409 !el allocate(lentyp(0:nfgtasks-1))
1411 ! 9/22/08 Derived types to send matrices which appear in correlation terms
1413 if (ivec_count(i).eq.ivec_count(0)) then
1419 do ind_typ=lentyp(0),lentyp(nfgtasks-1)
1420 if (ind_typ.eq.0) then
1421 ichunk=ivec_count(0)
1423 ichunk=ivec_count(1)
1430 ! displs(i)=displs(i-1)+blocklengths(i-1)*maxres
1433 ! blocklengths(i)=blocklengths(i)*ichunk
1435 ! write (iout,*) "blocklengths and displs"
1437 ! write (iout,*) i,blocklengths(i),displs(i)
1440 ! call MPI_Type_indexed(4,blocklengths(1),displs(1),
1441 ! & MPI_DOUBLE_PRECISION,MPI_ROTAT1(ind_typ),IERROR)
1442 ! call MPI_Type_commit(MPI_ROTAT1(ind_typ),IERROR)
1443 ! write (iout,*) "MPI_ROTAT1",MPI_ROTAT1
1449 ! displs(i)=displs(i-1)+blocklengths(i-1)*maxres
1452 ! blocklengths(i)=blocklengths(i)*ichunk
1454 ! write (iout,*) "blocklengths and displs"
1456 ! write (iout,*) i,blocklengths(i),displs(i)
1459 ! call MPI_Type_indexed(4,blocklengths(1),displs(1),
1460 ! & MPI_DOUBLE_PRECISION,MPI_ROTAT2(ind_typ),IERROR)
1461 ! call MPI_Type_commit(MPI_ROTAT2(ind_typ),IERROR)
1462 ! write (iout,*) "MPI_ROTAT2",MPI_ROTAT2
1468 displs(i)=displs(i-1)+blocklengths(i-1)*nres !maxres
1471 blocklengths(i)=blocklengths(i)*ichunk
1473 call MPI_Type_indexed(8,blocklengths,displs,&
1474 MPI_DOUBLE_PRECISION,MPI_PRECOMP11(ind_typ),IERROR)
1475 call MPI_Type_commit(MPI_PRECOMP11(ind_typ),IERROR)
1481 displs(i)=displs(i-1)+blocklengths(i-1)*nres !maxres
1484 blocklengths(i)=blocklengths(i)*ichunk
1486 call MPI_Type_indexed(8,blocklengths,displs,&
1487 MPI_DOUBLE_PRECISION,MPI_PRECOMP12(ind_typ),IERROR)
1488 call MPI_Type_commit(MPI_PRECOMP12(ind_typ),IERROR)
1494 displs(i)=displs(i-1)+blocklengths(i-1)*nres !maxres
1497 blocklengths(i)=blocklengths(i)*ichunk
1499 call MPI_Type_indexed(6,blocklengths,displs,&
1500 MPI_DOUBLE_PRECISION,MPI_PRECOMP22(ind_typ),IERROR)
1501 call MPI_Type_commit(MPI_PRECOMP22(ind_typ),IERROR)
1507 displs(i)=displs(i-1)+blocklengths(i-1)*nres !maxres
1510 blocklengths(i)=blocklengths(i)*ichunk
1512 call MPI_Type_indexed(2,blocklengths,displs,&
1513 MPI_DOUBLE_PRECISION,MPI_PRECOMP23(ind_typ),IERROR)
1514 call MPI_Type_commit(MPI_PRECOMP23(ind_typ),IERROR)
1520 displs(i)=displs(i-1)+blocklengths(i-1)*nres !maxres
1523 blocklengths(i)=blocklengths(i)*ichunk
1525 call MPI_Type_indexed(4,blocklengths,displs,&
1526 MPI_DOUBLE_PRECISION,MPI_ROTAT_OLD(ind_typ),IERROR)
1527 call MPI_Type_commit(MPI_ROTAT_OLD(ind_typ),IERROR)
1531 iint_start=ivec_start+1
1534 iint_count(i)=ivec_count(i)
1535 iint_displ(i)=ivec_displ(i)
1536 ivec_displ(i)=ivec_displ(i)-1
1537 iset_displ(i)=iset_displ(i)-1
1538 ithet_displ(i)=ithet_displ(i)-1
1539 iphi_displ(i)=iphi_displ(i)-1
1540 iphi1_displ(i)=iphi1_displ(i)-1
1541 ibond_displ(i)=ibond_displ(i)-1
1543 if (nfgtasks.gt.1 .and. fg_rank.eq.king &
1544 .and. (me.eq.0 .or. .not. out1file)) then
1545 write (iout,*) "IVEC_DISPL, IVEC_COUNT, ISET_START, ISET_COUNT"
1547 write (iout,*) i,ivec_displ(i),ivec_count(i),iset_displ(i),&
1550 write (iout,*) "iphi_start",iphi_start," iphi_end",iphi_end,&
1551 " iphi1_start",iphi1_start," iphi1_end",iphi1_end
1552 write (iout,*)"IPHI_COUNT, IPHI_DISPL, IPHI1_COUNT, IPHI1_DISPL"
1554 write (iout,*) i,iphi_count(i),iphi_displ(i),iphi1_count(i),&
1557 write(iout,'(i10,a,i10,a,i10,a/a,i3,a)') n_sc_int_tot,' SC-SC ',&
1558 nele_int_tot,' electrostatic and ',nscp_int_tot,&
1559 ' SC-p interactions','were distributed among',nfgtasks,&
1560 ' fine-grain processors.'
1564 loc_end=nres_molec(1)-1
1566 ithet_end=nres_molec(1)
1567 ithet_nucl_start=3+nres_molec(1)
1568 ithet_nucl_end=nres_molec(1)+nres_molec(2)
1570 iturn3_end=nct_molec(1)-3
1572 iturn4_end=nct_molec(1)-4
1574 iphi_end=nct_molec(1)
1576 iphi1_end=nres_molec(1)
1577 iphi_nucl_start=4+nres_molec(1)
1578 iphi_nucl_end=nres_molec(1)+nres_molec(2)
1580 idihconstr_end=ndih_constr
1581 ithetaconstr_start=1
1582 ithetaconstr_end=ntheta_constr
1583 iphid_start=iphi_start
1584 iphid_end=iphi_end-1
1586 itau_end=nres_molec(1)
1588 ibond_end=nres_molec(1)-1
1589 ibond_nucl_start=2+nres_molec(1)
1590 ibond_nucl_end=nres_molec(2)-1
1592 ibondp_end=nct_molec(1)-1
1593 ibondp_nucl_start=nnt_molec(2)
1594 ibondp_nucl_end=nct_molec(2)
1596 ivec_end=nres_molec(1)-1
1598 iset_end=nres_molec(1)+1
1600 iint_end=nres_molec(1)-1
1602 ilip_end=nres_molec(1)
1604 itube_end=nres_molec(1)
1606 !el common /przechowalnia/
1607 ! deallocate(iturn3_start_all)
1608 ! deallocate(iturn3_end_all)
1609 ! deallocate(iturn4_start_all)
1610 ! deallocate(iturn4_end_all)
1611 ! deallocate(iatel_s_all)
1612 ! deallocate(iatel_e_all)
1613 ! deallocate(ielstart_all)
1614 ! deallocate(ielend_all)
1616 ! deallocate(ntask_cont_from_all)
1617 ! deallocate(ntask_cont_to_all)
1618 ! deallocate(itask_cont_from_all)
1619 ! deallocate(itask_cont_to_all)
1622 end subroutine init_int_table
1624 !-----------------------------------------------------------------------------
1625 subroutine add_int(ii,jj,itask,ntask_cont_to,itask_cont_to,flag)
1628 ! include "DIMENSIONS"
1629 ! include "COMMON.INTERACT"
1630 ! include "COMMON.SETUP"
1631 ! include "COMMON.IOUNITS"
1632 integer :: ii,jj,ntask_cont_to
1633 integer,dimension(4) :: itask
1634 integer :: itask_cont_to(0:nfgtasks-1) !(0:max_fg_procs-1)
1636 !el integer,dimension(0:nfgtasks) :: iturn3_start_all,iturn3_end_all,iturn4_start_all,&
1637 !el iturn4_end_all,iatel_s_all,iatel_e_all !(0:max_fg_procs)
1638 !el integer,dimension(nres,0:nfgtasks-1) :: ielstart_all,ielend_all !(maxres,0:max_fg_procs-1)
1639 !el common /przechowalnia/ iturn3_start_all,iturn3_end_all,iturn4_start_all,&
1640 !el iturn4_end_all,iatel_s_all,iatel_e_all,ielstart_all,ielend_all
1641 integer :: iproc,isent,k,l
1642 ! Determines whether to send interaction ii,jj to other processors; a given
1643 ! interaction can be sent to at most 2 processors.
1644 ! Sets flag=.true. if interaction ii,jj needs to be sent to at least
1645 ! one processor, otherwise flag is unchanged from the input value.
1651 ! write (iout,*) "ii",ii," jj",jj
1652 ! Loop over processors to check if anybody could need interaction ii,jj
1653 do iproc=0,fg_rank-1
1654 ! Check if the interaction matches any turn3 at iproc
1655 do k=iturn3_start_all(iproc),iturn3_end_all(iproc)
1657 if (k.eq.ii-1 .and. l.eq.jj-1 .or. k.eq.ii-1 .and. l.eq.jj+1 &
1658 .or. k.eq.ii+1 .and. l.eq.jj+1 .or. k.eq.ii+1 .and. l.eq.jj-1) &
1660 ! write (iout,*) "turn3 to iproc",iproc," ij",ii,jj,"kl",k,l
1663 if (iproc.ne.itask(1).and.iproc.ne.itask(2) &
1664 .and.iproc.ne.itask(3).and.iproc.ne.itask(4)) then
1667 call add_task(iproc,ntask_cont_to,itask_cont_to)
1671 ! Check if the interaction matches any turn4 at iproc
1672 do k=iturn4_start_all(iproc),iturn4_end_all(iproc)
1674 if (k.eq.ii-1 .and. l.eq.jj-1 .or. k.eq.ii-1 .and. l.eq.jj+1 &
1675 .or. k.eq.ii+1 .and. l.eq.jj+1 .or. k.eq.ii+1 .and. l.eq.jj-1) &
1677 ! write (iout,*) "turn3 to iproc",iproc," ij",ii,jj," kl",k,l
1680 if (iproc.ne.itask(1).and.iproc.ne.itask(2) &
1681 .and.iproc.ne.itask(3).and.iproc.ne.itask(4)) then
1684 call add_task(iproc,ntask_cont_to,itask_cont_to)
1688 if (iatel_s_all(iproc).gt.0 .and. iatel_e_all(iproc).gt.0 .and. &
1689 iatel_s_all(iproc).le.ii-1 .and. iatel_e_all(iproc).ge.ii-1)then
1690 if (ielstart_all(ii-1,iproc).le.jj-1.and. &
1691 ielend_all(ii-1,iproc).ge.jj-1) then
1693 if (iproc.ne.itask(1).and.iproc.ne.itask(2) &
1694 .and.iproc.ne.itask(3).and.iproc.ne.itask(4)) then
1697 call add_task(iproc,ntask_cont_to,itask_cont_to)
1700 if (ielstart_all(ii-1,iproc).le.jj+1.and. &
1701 ielend_all(ii-1,iproc).ge.jj+1) then
1703 if (iproc.ne.itask(1).and.iproc.ne.itask(2) &
1704 .and.iproc.ne.itask(3).and.iproc.ne.itask(4)) then
1707 call add_task(iproc,ntask_cont_to,itask_cont_to)
1713 end subroutine add_int
1714 !-----------------------------------------------------------------------------
1715 subroutine add_int_from(ii,jj,ntask_cont_from,itask_cont_from)
1719 ! include "DIMENSIONS"
1720 ! include "COMMON.INTERACT"
1721 ! include "COMMON.SETUP"
1722 ! include "COMMON.IOUNITS"
1723 integer :: ii,jj,itask(2),ntask_cont_from,&
1724 itask_cont_from(0:nfgtasks-1) !(0:max_fg_procs)
1726 !el integer,dimension(0:nfgtasks) :: iturn3_start_all,iturn3_end_all,&
1727 !el iturn4_start_all,iturn4_end_all,iatel_s_all,iatel_e_all !(0:max_fg_procs)
1728 !el integer,dimension(nres,0:nfgtasks-1) :: ielstart_all,ielend_all !(maxres,0:max_fg_procs-1)
1729 !el common /przechowalnia/ iturn3_start_all,iturn3_end_all,iturn4_start_all,&
1730 !el iturn4_end_all,iatel_s_all,iatel_e_all,ielstart_all,ielend_all
1731 integer :: iproc,k,l
1732 do iproc=fg_rank+1,nfgtasks-1
1733 do k=iturn3_start_all(iproc),iturn3_end_all(iproc)
1735 if (k.eq.ii+1 .and. l.eq.jj+1 .or. k.eq.ii+1.and.l.eq.jj-1 &
1736 .or. k.eq.ii-1 .and. l.eq.jj-1 .or. k.eq.ii-1 .and. l.eq.jj+1) &
1738 ! write (iout,*)"turn3 from iproc",iproc," ij",ii,jj," kl",k,l
1739 call add_task(iproc,ntask_cont_from,itask_cont_from)
1742 do k=iturn4_start_all(iproc),iturn4_end_all(iproc)
1744 if (k.eq.ii+1 .and. l.eq.jj+1 .or. k.eq.ii+1.and.l.eq.jj-1 &
1745 .or. k.eq.ii-1 .and. l.eq.jj-1 .or. k.eq.ii-1 .and. l.eq.jj+1) &
1747 ! write (iout,*)"turn4 from iproc",iproc," ij",ii,jj," kl",k,l
1748 call add_task(iproc,ntask_cont_from,itask_cont_from)
1751 if (iatel_s_all(iproc).gt.0 .and. iatel_e_all(iproc).gt.0) then
1752 if (ii+1.ge.iatel_s_all(iproc).and.ii+1.le.iatel_e_all(iproc)) &
1754 if (jj+1.ge.ielstart_all(ii+1,iproc).and. &
1755 jj+1.le.ielend_all(ii+1,iproc)) then
1756 call add_task(iproc,ntask_cont_from,itask_cont_from)
1758 if (jj-1.ge.ielstart_all(ii+1,iproc).and. &
1759 jj-1.le.ielend_all(ii+1,iproc)) then
1760 call add_task(iproc,ntask_cont_from,itask_cont_from)
1763 if (ii-1.ge.iatel_s_all(iproc).and.ii-1.le.iatel_e_all(iproc)) &
1765 if (jj-1.ge.ielstart_all(ii-1,iproc).and. &
1766 jj-1.le.ielend_all(ii-1,iproc)) then
1767 call add_task(iproc,ntask_cont_from,itask_cont_from)
1769 if (jj+1.ge.ielstart_all(ii-1,iproc).and. &
1770 jj+1.le.ielend_all(ii-1,iproc)) then
1771 call add_task(iproc,ntask_cont_from,itask_cont_from)
1777 end subroutine add_int_from
1778 !-----------------------------------------------------------------------------
1779 subroutine add_task(iproc,ntask_cont,itask_cont)
1783 ! include "DIMENSIONS"
1784 integer :: iproc,ntask_cont,itask_cont(0:nfgtasks-1) !(0:max_fg_procs-1)
1787 if (itask_cont(ii).eq.iproc) return
1789 ntask_cont=ntask_cont+1
1790 itask_cont(ntask_cont)=iproc
1792 end subroutine add_task
1794 !-----------------------------------------------------------------------------
1795 #if defined MPI || defined WHAM_RUN
1796 subroutine int_partition(int_index,lower_index,upper_index,atom,&
1797 at_start,at_end,first_atom,last_atom,int_gr,jat_start,jat_end,*)
1799 ! implicit real*8 (a-h,o-z)
1800 ! include 'DIMENSIONS'
1801 ! include 'COMMON.IOUNITS'
1802 integer :: int_index,lower_index,upper_index,atom,at_start,at_end,&
1803 first_atom,last_atom,int_gr,jat_start,jat_end,int_index_old
1806 if (lprn) write (iout,*) 'int_index=',int_index
1807 int_index_old=int_index
1808 int_index=int_index+last_atom-first_atom+1
1810 write (iout,*) 'int_index=',int_index,&
1811 ' int_index_old',int_index_old,&
1812 ' lower_index=',lower_index,&
1813 ' upper_index=',upper_index,&
1814 ' atom=',atom,' first_atom=',first_atom,&
1815 ' last_atom=',last_atom
1816 if (int_index.ge.lower_index) then
1818 if (at_start.eq.0) then
1820 jat_start=first_atom-1+lower_index-int_index_old
1822 jat_start=first_atom
1824 if (lprn) write (iout,*) 'jat_start',jat_start
1825 if (int_index.ge.upper_index) then
1827 jat_end=first_atom-1+upper_index-int_index_old
1832 if (lprn) write (iout,*) 'jat_end',jat_end
1835 end subroutine int_partition
1837 !-----------------------------------------------------------------------------
1839 subroutine hpb_partition
1841 ! implicit real*8 (a-h,o-z)
1842 ! include 'DIMENSIONS'
1846 ! include 'COMMON.SBRIDGE'
1847 ! include 'COMMON.IOUNITS'
1848 ! include 'COMMON.SETUP'
1850 call int_bounds(nhpb,link_start,link_end)
1851 write (iout,*) 'Processor',fg_rank,' CG group',kolor,&
1852 ' absolute rank',MyRank,&
1853 ' nhpb',nhpb,' link_start=',link_start,&
1854 ' link_end',link_end
1860 end subroutine hpb_partition
1862 !-----------------------------------------------------------------------------
1863 ! misc.f in module io_base
1864 !-----------------------------------------------------------------------------
1865 !-----------------------------------------------------------------------------
1867 !-----------------------------------------------------------------------------
1868 subroutine getenv_loc(var, val)
1870 character(*) :: var, val
1873 character(len=2000) :: line
1876 open (196,file='env',status='old',readonly,shared)
1878 ! write(*,*)'looking for ',var
1879 10 read(196,*,err=11,end=11)line
1880 iread=index(line,var)
1881 ! write(*,*)iread,' ',var,' ',line
1882 if (iread.eq.0) go to 10
1883 ! write(*,*)'---> ',line
1889 iread=iread+ilen(var)+1
1890 read (line(iread:),*,err=12,end=12) val
1891 ! write(*,*)'OK: ',var,' = ',val
1897 #elif (defined CRAY)
1898 integer :: lennam,lenval,ierror
1900 ! getenv using a POSIX call, useful on the T3D
1901 ! Sept 1996, comment out error check on advice of H. Pritchard
1904 if(lennam.le.0) stop '--error calling getenv--'
1905 call pxfgetenv(var,lennam,val,lenval,ierror)
1906 !-HP- if(ierror.ne.0) stop '--error returned by pxfgetenv--'
1908 call getenv(var,val)
1912 end subroutine getenv_loc
1913 !-----------------------------------------------------------------------------
1915 !-----------------------------------------------------------------------------
1916 subroutine setup_var
1919 ! implicit real*8 (a-h,o-z)
1920 ! include 'DIMENSIONS'
1921 ! include 'COMMON.IOUNITS'
1922 ! include 'COMMON.GEO'
1923 ! include 'COMMON.VAR'
1924 ! include 'COMMON.INTERACT'
1925 ! include 'COMMON.LOCAL'
1926 ! include 'COMMON.NAMES'
1927 ! include 'COMMON.CHAIN'
1928 ! include 'COMMON.FFIELD'
1929 ! include 'COMMON.SBRIDGE'
1930 ! include 'COMMON.HEADER'
1931 ! include 'COMMON.CONTROL'
1932 ! include 'COMMON.DBASE'
1933 ! include 'COMMON.THREAD'
1934 ! include 'COMMON.TIME1'
1935 ! Set up variable list.
1942 write(iout,*) "i",molnum(i)
1944 if (itype(i,1).ne.10) then
1946 if (itype(i,1).ne.10 .and. itype(i,mnum).ne.ntyp1_molec(mnum) .and. mnum.ne.5) then
1949 ialph(i,1)=nvar+nside
1953 if (indphi.gt.0) then
1955 else if (indback.gt.0) then
1960 !d write (iout,'(3i4)') (i,ialph(i,1),ialph(i,2),i=2,nres-1)
1962 end subroutine setup_var
1963 !-----------------------------------------------------------------------------
1965 !-----------------------------------------------------------------------------
1966 ! $Date: 1994/10/05 16:41:52 $
1969 subroutine set_timers
1972 !el real(kind=8) :: tcpu
1973 ! include 'COMMON.TIME1'
1978 ! Diminish the assigned time limit a little so that there is some time to
1980 ! timlim=batime-150.0
1981 ! Calculate the initial time, if it is not zero (e.g. for the SUN).
1983 #if .not. defined(WHAM_RUN) && .not. defined(CLUSTER)
1985 walltime=MPI_WTIME()
1987 time_allreduce=0.0d0
1992 time_scatter_fmat=0.0d0
1993 time_scatter_ginv=0.0d0
1994 time_scatter_fmatmult=0.0d0
1995 time_scatter_ginvmult=0.0d0
1996 time_barrier_e=0.0d0
1997 time_barrier_g=0.0d0
2000 time_lagrangian=0.0d0
2001 time_sumgradient=0.0d0
2002 time_intcartderiv=0.0d0
2003 time_inttocart=0.0d0
2005 time_fricmatmult=0.0d0
2015 time_fricmatmult=0.0d0
2019 !d print *,' in SET_TIMERS stime=',stime
2021 end subroutine set_timers
2022 !-----------------------------------------------------------------------------
2024 logical function stopx(nf)
2025 ! This function returns .true. if one of the following reasons to exit SUMSL
2026 ! occurs. The "reason" code is stored in WHATSUP passed thru a COMMON block:
2028 !... WHATSUP = 0 - go on, no reason to stop. Stopx will return .false.
2029 !... 1 - Time up in current node;
2030 !... 2 - STOP signal was received from another node because the
2031 !... node's task was accomplished (parallel only);
2032 !... -1 - STOP signal was received from another node because of error;
2033 !... -2 - STOP signal was received from another node, because
2034 !... the node's time was up.
2035 ! implicit real*8 (a-h,o-z)
2036 ! include 'DIMENSIONS'
2038 !el use control_data, only:WhatsUp
2041 !el use MPI_data !include 'COMMON.INFO'
2045 !el logical :: ovrtim
2047 ! include 'COMMON.IOUNITS'
2048 ! include 'COMMON.TIME1'
2051 !d print *,'Processor',MyID,' NF=',nf
2052 !d write (iout,*) "stopx: ",nf
2056 ! Finish if time is up.
2060 else if (mod(nf,100).eq.0) then
2061 ! Other processors might have finished. Check this every 100th function
2063 ! Master checks if any other processor has sent accepted conformation(s) to it.
2064 if (MyID.ne.MasterID) call receive_mcm_info
2065 if (MyID.eq.MasterID) call receive_conf
2066 !d print *,'Processor ',MyID,' is checking STOP: nf=',nf
2067 call recv_stop_sig(Kwita)
2068 if (Kwita.eq.-1) then
2069 write (iout,'(a,i4,a,i5)') 'Processor',&
2070 MyID,' has received STOP signal in STOPX; NF=',nf
2071 write (*,'(a,i4,a,i5)') 'Processor',&
2072 MyID,' has received STOP signal in STOPX; NF=',nf
2075 elseif (Kwita.eq.-2) then
2077 'Processor',MyID,' received TIMEUP-STOP signal in SUMSL.'
2079 'Processor',MyID,' received TIMEUP-STOP signal in SUMSL.'
2082 else if (Kwita.eq.-3) then
2084 'Processor',MyID,' received ERROR-STOP signal in SUMSL.'
2086 'Processor',MyID,' received ERROR-STOP signal in SUMSL.'
2100 !d write (iout,*) "stopx set at .false."
2104 ! Check for FOUND_NAN flag
2106 write(iout,*)" *** stopx : Found a NaN"
2112 ! Finish if time is up.
2115 else if (cutoffviol) then
2124 !-----------------------------------------------------------------------------
2126 logical function stopx(nf)
2128 ! ..................................................................
2131 ! THIS FUNCTION MAY SERVE AS THE STOPX (ASYNCHRONOUS INTERRUPTION)
2132 ! FUNCTION FOR THE NL2SOL (NONLINEAR LEAST-SQUARES) PACKAGE AT
2133 ! THOSE INSTALLATIONS WHICH DO NOT WISH TO IMPLEMENT A
2136 ! *****ALGORITHM NOTES...
2137 ! AT INSTALLATIONS WHERE THE NL2SOL SYSTEM IS USED
2138 ! INTERACTIVELY, THIS DUMMY STOPX SHOULD BE REPLACED BY A
2139 ! FUNCTION THAT RETURNS .TRUE. IF AND ONLY IF THE INTERRUPT
2140 ! (BREAK) KEY HAS BEEN PRESSED SINCE THE LAST CALL ON STOPX.
2142 ! $$$ MODIFIED FOR USE AS THE TIMER ROUTINE.
2143 ! $$$ WHEN THE TIME LIMIT HAS BEEN
2144 ! $$$ REACHED STOPX IS SET TO .TRUE AND INITIATES (IN ITSUM)
2145 ! $$$ AND ORDERLY EXIT OUT OF SUMSL. IF ARRAYS IV AND V ARE
2146 ! $$$ SAVED, THE SUMSL ROUTINES CAN BE RESTARTED AT THE SAME
2147 ! $$$ POINT AT WHICH THEY WERE INTERRUPTED.
2149 ! ..................................................................
2151 ! include 'DIMENSIONS'
2154 ! include 'COMMON.IOUNITS'
2155 ! include 'COMMON.TIME1'
2157 ! include 'COMMON.INFO'
2160 !d print *,'Processor',MyID,' NF=',nf
2163 ! Finish if time is up.
2166 else if (mod(nf,100).eq.0) then
2167 ! Other processors might have finished. Check this every 100th function
2169 !d print *,'Processor ',MyID,' is checking STOP: nf=',nf
2170 call recv_stop_sig(Kwita)
2171 if (Kwita.eq.-1) then
2172 write (iout,'(a,i4,a,i5)') 'Processor',&
2173 MyID,' has received STOP signal in STOPX; NF=',nf
2174 write (*,'(a,i4,a,i5)') 'Processor',&
2175 MyID,' has received STOP signal in STOPX; NF=',nf
2187 !-----------------------------------------------------------------------------
2188 logical function ovrtim()
2190 ! include 'DIMENSIONS'
2191 ! include 'COMMON.IOUNITS'
2192 ! include 'COMMON.TIME1'
2193 !el real(kind=8) :: tcpu
2194 real(kind=8) :: curtim
2197 curtim = MPI_Wtime()-walltime
2201 ! curtim is the current time in seconds.
2202 ! write (iout,*) "curtim",curtim," timlim",timlim," safety",safety
2204 if (curtim .ge. timlim - safety) then
2205 write (iout,'(a,f10.2,a,f10.2,a,f10.2,a)') &
2206 "***************** Elapsed time (",curtim,&
2207 " s) is within the safety limit (",safety,&
2208 " s) of the allocated time (",timlim," s). Terminating."
2216 !elwrite (iout,*) "ovrtim",ovrtim
2219 !-----------------------------------------------------------------------------
2220 real(kind=8) function tcpu()
2222 ! include 'COMMON.TIME1'
2223 real(kind=8) :: seconds
2225 !***************************
2226 ! Next definition for EAGLE (ibm-es9000)
2227 real(kind=8) :: micseconds
2229 tcpu=cputime(micseconds,rcode)
2230 tcpu=(micseconds/1.0E6) - stime
2231 !***************************
2234 !***************************
2235 ! Next definitions for sun
2236 REAL(kind=8) :: ECPU,ETIME,ETCPU
2237 real(kind=8),dimension(2) :: tarray
2240 !***************************
2243 !***************************
2244 ! Next definitions for ksr
2245 ! this function uses the ksr timer ALL_SECONDS from the PMON library to
2246 ! return the elapsed time in seconds
2247 tcpu= all_seconds() - stime
2248 !***************************
2251 !***************************
2252 ! Next definitions for sgi
2253 real(kind=4) :: timar(2), etime
2254 seconds = etime(timar)
2255 !d print *,'seconds=',seconds,' stime=',stime
2258 tcpu=seconds - stime
2259 !***************************
2263 !***************************
2264 ! Next definitions for sgi
2265 real(kind=4) :: timar(2), etime
2266 seconds = etime(timar)
2267 !d print *,'seconds=',seconds,' stime=',stime
2270 tcpu=seconds - stime
2271 !***************************
2276 !***************************
2277 ! Next definitions for Cray
2279 ! curdat=curdat(1:9)
2280 ! call clock(curtim)
2281 ! curtim=curtim(1:8)
2284 !***************************
2287 !***************************
2288 ! Next definitions for RS6000
2289 integer(kind=4) :: i1,mclock
2291 tcpu = (i1+0.0D0)/100.0D0
2294 !***************************
2295 ! next definitions for windows NT Digital fortran
2296 real(kind=4) :: time_real
2297 call cpu_time(time_real)
2301 !***************************
2302 ! next definitions for windows NT Digital fortran
2303 real(kind=4) :: time_real
2304 call cpu_time(time_real)
2310 !-----------------------------------------------------------------------------
2312 subroutine dajczas(rntime,hrtime,mintime,sectime)
2314 ! include 'COMMON.IOUNITS'
2315 integer :: ihr,imn,isc
2316 real(kind=8) :: rntime,hrtime,mintime,sectime
2317 hrtime=rntime/3600.0D0
2319 mintime=aint((rntime-3600.0D0*hrtime)/60.0D0)
2320 sectime=aint((rntime-3600.0D0*hrtime-60.0D0*mintime)+0.5D0)
2321 if (sectime.eq.60.0D0) then
2323 mintime=mintime+1.0D0
2328 write (iout,328) ihr,imn,isc
2329 328 FORMAT(//'***** Computation time: ',I4 ,' hours ',I2 ,&
2330 ' minutes ', I2 ,' seconds *****')
2332 end subroutine dajczas
2333 !-----------------------------------------------------------------------------
2334 subroutine print_detailed_timing
2337 ! implicit real*8 (a-h,o-z)
2338 ! include 'DIMENSIONS'
2342 ! include 'COMMON.IOUNITS'
2343 ! include 'COMMON.TIME1'
2344 ! include 'COMMON.SETUP'
2345 real(kind=8) :: time1,time_barrier
2346 time_barrier = 0.0d0
2350 write (iout,'(80(1h=)/a/(80(1h=)))') &
2351 "Details of FG communication time"
2352 write (*,'(7(a40,1pe15.5/),40(1h-)/a40,1pe15.5/80(1h=))') &
2353 "BROADCAST:",time_bcast,"REDUCE:",time_reduce,&
2354 "GATHER:",time_gather,&
2355 "SCATTER:",time_scatter,"SENDRECV:",time_sendrecv,&
2356 "BARRIER ene",time_barrier_e,&
2357 "BARRIER grad",time_barrier_g,&
2359 time_bcast+time_reduce+time_gather+time_scatter+time_sendrecv
2360 write (*,*) fg_rank,myrank,&
2361 ': Total wall clock time',time1-walltime,' sec'
2362 write (*,*) "Processor",fg_rank,myrank,&
2363 ": BROADCAST time",time_bcast," REDUCE time",&
2364 time_reduce," GATHER time",time_gather," SCATTER time",&
2366 " SCATTER fmatmult",time_scatter_fmatmult,&
2367 " SCATTER ginvmult",time_scatter_ginvmult,&
2368 " SCATTER fmat",time_scatter_fmat,&
2369 " SCATTER ginv",time_scatter_ginv,&
2370 " SENDRECV",time_sendrecv,&
2371 " BARRIER ene",time_barrier_e,&
2372 " BARRIER GRAD",time_barrier_g,&
2373 " BCAST7",time_bcast7," BCASTC",time_bcastc,&
2374 " BCASTW",time_bcastw," ALLREDUCE",time_allreduce,&
2376 time_bcast+time_reduce+time_gather+time_scatter+ &
2377 time_sendrecv+time_barrier+time_bcastc
2379 write (*,*) "Processor",fg_rank,myrank," enecalc",time_enecalc
2380 write (*,*) "Processor",fg_rank,myrank," sumene",time_sumene
2381 write (*,*) "Processor",fg_rank,myrank," intfromcart",&
2383 write (*,*) "Processor",fg_rank,myrank," vecandderiv",&
2385 write (*,*) "Processor",fg_rank,myrank," setmatrices",&
2387 write (*,*) "Processor",fg_rank,myrank," ginvmult",&
2389 write (*,*) "Processor",fg_rank,myrank," fricmatmult",&
2391 write (*,*) "Processor",fg_rank,myrank," inttocart",&
2393 write (*,*) "Processor",fg_rank,myrank," sumgradient",&
2395 write (*,*) "Processor",fg_rank,myrank," intcartderiv",&
2397 if (fg_rank.eq.0) then
2398 write (*,*) "Processor",fg_rank,myrank," lagrangian",&
2400 write (*,*) "Processor",fg_rank,myrank," cartgrad",&
2404 end subroutine print_detailed_timing
2406 !-----------------------------------------------------------------------------
2407 !-----------------------------------------------------------------------------