2 !-----------------------------------------------------------------------------
10 use geometry, only:int_bounds
18 !-----------------------------------------------------------------------------
21 ! integer :: modecalc,iscode,indpdb,indback,indphi,iranconf,&
22 ! icheckgrad,iprint,i2ndstr,mucadyn,constr_dist,symetr
23 ! logical :: minim,refstr,pdbref,outpdb,outmol2,overlapsc,&
24 ! energy_dec,sideadd,lsecondary,read_cart,unres_pdb,&
25 ! vdisulf,searchsc,lmuca,dccart,extconf,out1file,&
26 ! gnorm_check,gradout,split_ene
27 !... minim = .true. means DO minimization.
28 !... energy_dec = .true. means print energy decomposition matrix
29 !-----------------------------------------------------------------------------
31 ! FOUND_NAN - set by calcf to stop sumsl via stopx
33 real(kind=8) :: STIME,BATIME,PREVTIM,RSTIME
34 !el real(kind=8) :: TIMLIM,SAFETY
35 !el real(kind=8) :: WALLTIME
41 real(kind=8) :: t_init
42 ! time_bcast,time_reduce,time_gather,&
43 ! time_sendrecv,time_barrier_e,time_barrier_g,time_scatter,&
46 ! time_lagrangian,time_cartgrad,&
47 ! time_sumgradient,time_intcartderiv,time_inttocart,time_intfcart,&
48 ! time_mat,time_fricmatmult,&
49 ! time_scatter_fmat,time_scatter_ginv,&
50 ! time_scatter_fmatmult,time_scatter_ginvmult,&
51 ! t_eshort,t_elong,t_etotal
52 !-----------------------------------------------------------------------------
54 !-----------------------------------------------------------------------------
56 ! integer,parameter :: MaxMoveType = 4
57 ! character(len=14),dimension(-1:MaxMoveType+1) :: MovTypID=(/'pool','chain regrow',&
58 ! character :: MovTypID(-1:MaxMoveType+1)=(/'pool','chain regrow',&
59 ! 'multi-bond','phi','theta','side chain','total'/)
60 ! Conversion from poises to molecular unit and the gas constant
61 !el real(kind=8) :: cPoise=2.9361d0, Rb=0.001986d0
62 !-----------------------------------------------------------------------------
63 ! common /przechowalnia/ subroutines: init_int_table,add_int,add_int_from
64 integer,dimension(:),allocatable :: iturn3_start_all,&
65 iturn3_end_all,iturn4_start_all,iturn4_end_all,iatel_s_all,&
66 iatel_e_all !(0:max_fg_procs)
67 integer,dimension(:,:),allocatable :: ielstart_all,&
68 ielend_all !(maxres,0:max_fg_procs-1)
70 ! common /przechowalnia/ subroutine: init_int_table
71 integer,dimension(:),allocatable :: ntask_cont_from_all,&
72 ntask_cont_to_all !(0:max_fg_procs-1)
73 integer,dimension(:,:),allocatable :: itask_cont_from_all,&
74 itask_cont_to_all !(0:max_fg_procs-1,0:max_fg_procs-1)
75 !-----------------------------------------------------------------------------
78 !-----------------------------------------------------------------------------
80 !-----------------------------------------------------------------------------
82 !-----------------------------------------------------------------------------
85 ! Define constants and zero out tables.
89 use MCM_data, only: MovTypID
90 ! implicit real*8 (a-h,o-z)
91 ! include 'DIMENSIONS'
98 !MS$ATTRIBUTES C :: proc_proc
101 ! include 'COMMON.IOUNITS'
102 ! include 'COMMON.CHAIN'
103 ! include 'COMMON.INTERACT'
104 ! include 'COMMON.GEO'
105 ! include 'COMMON.LOCAL'
106 ! include 'COMMON.TORSION'
107 ! include 'COMMON.FFIELD'
108 ! include 'COMMON.SBRIDGE'
109 ! include 'COMMON.MCM'
110 ! include 'COMMON.MINIM'
111 ! include 'COMMON.DERIV'
112 ! include 'COMMON.SPLITELE'
114 ! Common blocks from the diagonalization routines
115 !el integer :: IR,IW,IP,IJK,IPK,IDAF,NAV,IODA(400)
116 !el integer :: KDIAG,ICORFL,IXDR
117 !el COMMON /IOFILE/ IR,IW,IP,IJK,IPK,IDAF,NAV,IODA
118 !el COMMON /MACHSW/ KDIAG,ICORFL,IXDR
120 ! real*8 text1 /'initial_i'/
124 integer :: i,j,k,l,ichir1,ichir2,iblock,m,maxit
126 #if .not. defined(WHAM_RUN) && .not. defined(CLUSTER)
129 ! NaNQ initialization
133 idumm=proc_proc(rr,i)
134 #elif defined(WHAM_RUN)
143 allocate(MovTypID(-1:MaxMoveType+1))
144 MovTypID=(/'pool ','chain regrow ',&
145 'multi-bond ','phi ','theta ',&
146 'side chain ','total '/)
149 ! The following is just to define auxiliary variables used in angle conversion
151 pi=4.0D0*datan(1.0D0)
156 rad2deg=1.0D0/deg2rad
157 angmin=10.0D0*deg2rad
184 !rc for write_rmsbank1
186 !dr include secondary structure prediction bias
197 #if defined(WHAM_RUN) || defined(CLUSTER)
201 ! CSA I/O units (separated from others especially for Jooyoung)
212 icsa_bank_reminimized=38
215 !rc for ifc error 118
247 #if defined(WHAM_RUN) || defined(CLUSTER)
249 ! setting the mpi variables for WHAM
256 ! Set default weights of the energy terms.
258 wsc=1.0D0 ! in wham: wlong=1.0D0
267 ! print '(a,$)','Inside initialize'
268 ! call memmon_print_usage()
302 ! athet(j,i,ichir1,ichir2)=0.0D0
303 ! bthet(j,i,ichir1,ichir2)=0.0D0
323 ! gaussc(l,k,j,i)=0.0D0
331 ! do i=-maxtor,maxtor
333 !c write (iout,*) "TU DOCHODZE",i,itortyp(i)
335 ! do j=-maxtor,maxtor
337 ! v1(k,j,i,iblock)=0.0D0
338 ! v2(k,j,i,iblock)=0.0D0
344 ! do i=-maxtor,maxtor
345 ! do j=-maxtor,maxtor
346 ! do k=-maxtor,maxtor
348 ! v1c(1,l,i,j,k,iblock)=0.0D0
349 ! v1s(1,l,i,j,k,iblock)=0.0D0
350 ! v1c(2,l,i,j,k,iblock)=0.0D0
351 ! v1s(2,l,i,j,k,iblock)=0.0D0
355 ! v2c(m,l,i,j,k,iblock)=0.0D0
356 ! v2s(m,l,i,j,k,iblock)=0.0D0
368 ! Initialize the bridge arrays
387 ! Initialize variables used in minimization.
396 ! Initialize the variables responsible for the mode of gradient storage.
402 allocate(iww(max_eneW))
405 if (print_order(i).eq.j) then
406 iww(print_order(i))=j
414 #if defined(WHAM_RUN) || defined(CLUSTER)
417 ! allocate(ww0(max_eneW))
418 ! ww0 = reshape((/1.0d0,1.0d0,1.0d0,1.0d0,1.0d0,1.0d0,1.0d0,1.0d0,&
419 ! 1.0d0,1.0d0,1.0d0,1.0d0,1.0d0,1.0d0,1.0d0,1.0d0,0.4d0,1.0d0,&
420 ! 1.0d0,0.0d0,0.0/), shape(ww0))
423 ! Set timers and counters for the respective routines
443 ! Initialize constants used to split the energy into long- and short-range
449 nprint_ene=nprint_ene-1
452 end subroutine initialize
453 !-----------------------------------------------------------------------------
454 subroutine init_int_table
456 use geometry, only:int_bounds1
459 ! implicit real*8 (a-h,o-z)
460 ! include 'DIMENSIONS'
463 integer,dimension(15) :: blocklengths,displs
465 ! include 'COMMON.CONTROL'
466 ! include 'COMMON.SETUP'
467 ! include 'COMMON.CHAIN'
468 ! include 'COMMON.INTERACT'
469 ! include 'COMMON.LOCAL'
470 ! include 'COMMON.SBRIDGE'
471 ! include 'COMMON.TORCNSTR'
472 ! include 'COMMON.IOUNITS'
473 ! include 'COMMON.DERIV'
474 ! include 'COMMON.CONTACTS'
475 !el integer,dimension(0:nfgtasks) :: iturn3_start_all,iturn3_end_all,&
476 !el iturn4_start_all,iturn4_end_all,iatel_s_all,iatel_e_all !(0:max_fg_procs)
477 !el integer,dimension(nres,0:nfgtasks) :: ielstart_all,&
478 !el ielend_all !(maxres,0:max_fg_procs-1)
479 !el integer,dimension(0:nfgtasks-1) :: ntask_cont_from_all,&
480 !el ntask_cont_to_all !(0:max_fg_procs-1),
481 !el integer,dimension(0:nfgtasks-1,0:nfgtasks-1) :: itask_cont_from_all,&
482 !el itask_cont_to_all !(0:max_fg_procs-1,0:max_fg_procs-1)
484 !el common /przechowalnia/ iturn3_start_all,iturn3_end_all,&
485 !el iturn4_start_all,iturn4_end_all,iatel_s_all,iatel_e_all,&
486 !el ielstart_all,ielend_all,ntask_cont_from_all,itask_cont_from_all,&
487 !el ntask_cont_to_all,itask_cont_to_all
489 integer :: FG_GROUP,CONT_FROM_GROUP,CONT_TO_GROUP
490 logical :: scheck,lprint,flag
493 integer :: ind_scint=0,ind_scint_old,ii,jj,i,j,iint,itmp
494 integer :: ind_scint_nucl=0
496 integer :: my_sc_int(0:nfgtasks-1),my_ele_int(0:nfgtasks-1)
497 integer :: my_sc_intt(0:nfgtasks),my_ele_intt(0:nfgtasks)
498 integer :: n_sc_int_tot,my_sc_inde,my_sc_inds,ind_sctint,npept
499 integer :: n_sc_int_tot_nucl,my_sc_inde_nucl,my_sc_inds_nucl, &
500 ind_sctint_nucl,npept_nucl
502 integer :: nele_int_tot,my_ele_inds,my_ele_inde,ind_eleint_old,&
503 ind_eleint,ijunk,nele_int_tot_vdw,my_ele_inds_vdw,&
504 my_ele_inde_vdw,ind_eleint_vdw,ind_eleint_vdw_old,&
505 nscp_int_tot,my_scp_inds,my_scp_inde,ind_scpint,&
506 ind_scpint_old,nsumgrad,nlen,ngrad_start,ngrad_end,&
507 ierror,k,ierr,iaux,ncheck_to,ncheck_from,ind_typ,&
509 integer :: nele_int_tot_nucl,my_ele_inds_nucl,my_ele_inde_nucl,&
510 ind_eleint_old_nucl,ind_eleint_nucl,nele_int_tot_vdw_nucl,&
511 my_ele_inds_vdw_nucl,my_ele_inde_vdw_nucl,ind_eleint_vdw_nucl,&
512 ind_eleint_vdw_old_nucl,nscp_int_tot_nucl,my_scp_inds_nucl,&
513 my_scp_inde_nucl,ind_scpint_nucl,ind_scpint_old_nucl
514 ! integer,dimension(5) :: nct_molec,nnt_molec
515 !el allocate(itask_cont_from(0:nfgtasks-1)) !(0:max_fg_procs-1)
516 !el allocate(itask_cont_to(0:nfgtasks-1)) !(0:max_fg_procs-1)
518 !... Determine the numbers of start and end SC-SC interaction
519 !... to deal with by current processor.
520 !write (iout,*) '******INIT_INT_TABLE nres=',nres,' nnt=',nnt,' nct=',nct
522 itask_cont_from(i)=fg_rank
523 itask_cont_to(i)=fg_rank
528 if (nres_molec(i).eq.0) cycle
529 itmp=itmp+nres_molec(i)
530 if (itype(itmp,i).eq.ntyp1_molec(i)) then
536 ! nct_molec(1)=nres_molec(1)-1
539 itmp=itmp+nres_molec(i-1)
540 if (itype(itmp+1,i).eq.ntyp1_molec(i)) then
546 print *,"nres_molec",nres_molec(:)
547 print *,"nnt_molec",nnt_molec(:)
548 print *,"nct_molec",nct_molec(:)
551 write (iout,*)'INIT_INT_TABLE nres=',nres,' nnt=',nnt,' nct=',nct
552 n_sc_int_tot=(nct_molec(1)-nnt+1)*(nct_molec(1)-nnt)/2-nss
553 call int_bounds(n_sc_int_tot,my_sc_inds,my_sc_inde)
554 !write (iout,*) 'INIT_INT_TABLE nres=',nres,' nnt=',nnt,' nct=',nct
556 write (iout,*) 'Processor',fg_rank,' CG group',kolor,&
557 ' absolute rank',MyRank,&
558 ' n_sc_int_tot',n_sc_int_tot,' my_sc_inds=',my_sc_inds,&
559 ' my_sc_inde',my_sc_inde
564 !el common /przechowalnia/
565 allocate(iturn3_start_all(0:nfgtasks))
566 allocate(iturn3_end_all(0:nfgtasks))
567 allocate(iturn4_start_all(0:nfgtasks))
568 allocate(iturn4_end_all(0:nfgtasks))
569 allocate(iatel_s_all(0:nfgtasks))
570 allocate(iatel_e_all(0:nfgtasks))
571 allocate(ielstart_all(nres,0:nfgtasks-1))
572 allocate(ielend_all(nres,0:nfgtasks-1))
574 allocate(ntask_cont_from_all(0:nfgtasks-1))
575 allocate(ntask_cont_to_all(0:nfgtasks-1))
576 allocate(itask_cont_from_all(0:nfgtasks-1,0:nfgtasks-1))
577 allocate(itask_cont_to_all(0:nfgtasks-1,0:nfgtasks-1))
580 print *,"NCT",nct_molec(1),nct
581 do i=1,nres !el !maxres
595 !d write (iout,*) 'ns=',ns,' nss=',nss,' ihpb,jhpb',
596 !d & (ihpb(i),jhpb(i),i=1,nss)
597 ! print *,nnt,nct_molec(1)
598 do i=nnt,nct_molec(1)-1
603 if (ihpb(ii).eq.i+nres) then
610 ! print *,'i=',i,' scheck=',scheck,' jj=',jj
611 !d write (iout,*) 'i=',i,' scheck=',scheck,' jj=',jj
615 ! write (iout,*) 'jj=i+1'
616 call int_partition(ind_scint,my_sc_inds,my_sc_inde,i,&
617 iatsc_s,iatsc_e,i+2,nct_molec(1),nint_gr(i),istart(i,1),iend(i,1),*12)
623 else if (jj.eq.nct_molec(1)) then
625 ! write (iout,*) 'jj=nct'
626 call int_partition(ind_scint,my_sc_inds,my_sc_inde,i,&
627 iatsc_s,iatsc_e,i+1,nct_molec(1)-1,nint_gr(i),istart(i,1),iend(i,1),*12)
631 iend(i,1)=nct_molecule(1)-1
635 call int_partition(ind_scint,my_sc_inds,my_sc_inde,i,&
636 iatsc_s,iatsc_e,i+1,jj-1,nint_gr(i),istart(i,1),iend(i,1),*12)
638 call int_partition(ind_scint,my_sc_inds,my_sc_inde,i,&
639 iatsc_s,iatsc_e,jj+1,nct_molec(1),nint_gr(i),istart(i,ii),iend(i,ii),*12)
646 iend(i,2)=nct_molec(1)
651 ! print *,"i for EVDW",iatsc_s,iatsc_e,istart(i,1),iend(i,1),&
652 ! i+1,nct_molec(1),nint_gr(i),ind_scint,my_sc_inds,my_sc_inde,i
653 call int_partition(ind_scint,my_sc_inds,my_sc_inde,i,&
654 iatsc_s,iatsc_e,i+1,nct_molec(1),nint_gr(i), &
655 istart(i,1),iend(i,1),*12)
656 ! print *,"i for EVDW",iatsc_s,iatsc_e,istart(i,1),iend(i,1)
660 iend(i,1)=nct_molec(1)
661 ind_scint=ind_scint+nct_molec(1)-i
665 ind_scint_old=ind_scint
669 ! print *,"i for EVDW",iatsc_s,iatsc_e,istart(i,1),iend(i,1)
675 if (iatsc_s.eq.0) iatsc_s=1
676 !----------------- scaling for nucleic acid GB
677 n_sc_int_tot_nucl=(nct_molec(2)-nnt_molec(2)+1)*(nct_molec(2)-nnt_molec(2))/2
678 call int_bounds(n_sc_int_tot_nucl,my_sc_inds_nucl,my_sc_inde_nucl)
679 !write (iout,*) 'INIT_INT_TABLE nres=',nres,' nnt=',nnt,' nct=',nct
681 write (iout,*) 'Processor',fg_rank,' CG group',kolor,&
682 ' absolute rank',MyRank,&
683 ' n_sc_int_tot',n_sc_int_tot_nucl,' my_sc_inds=',my_sc_inds_nucl,&
684 ' my_sc_inde',my_sc_inde_nucl
688 do i=1,nres !el !maxres
696 iscpstart_nucl(i,j)=0
700 do i=nnt_molec(2),nct_molec(2)-1
702 call int_partition(ind_scint_nucl,my_sc_inds_nucl,my_sc_inde_nucl,i,&
703 iatsc_s_nucl,iatsc_e_nucl,i+1,nct_molec(2),nint_gr_nucl(i), &
704 istart_nucl(i,1),iend_nucl(i,1),*112)
705 print *,istart_nucl(i,1)
708 if (iatsc_s_nucl.eq.0) iatsc_s_nucl=1
709 print *,"tu mam",iatsc_s_nucl,iatsc_e_nucl
712 if (lprint) write (*,*) 'Processor',fg_rank,' CG Group',kolor,&
713 ' absolute rank',myrank,' iatsc_s=',iatsc_s,' iatsc_e=',iatsc_e
717 write (iout,'(a)') 'Interaction array:'
719 write (iout,'(i3,2(2x,2i3))') &
720 i,(istart(i,iint),iend(i,iint),iint=1,nint_gr(i))
724 write (iout,'(a)') 'Interaction array2:'
725 do i=iatsc_s_nucl,iatsc_e_nucl
726 write (iout,'(i3,2(2x,2i4))') &
727 i,(istart_nucl(i,iint),iend_nucl(i,iint),iint=1,nint_gr_nucl(i))
730 ispp=4 !?? wham ispp=2
732 ! Now partition the electrostatic-interaction array
733 if (nres_molec(1).eq.0) then
735 elseif (itype(nres_molec(1),1).eq.ntyp1_molec(1)) then
736 npept=nres_molec(1)-nnt-1
738 npept=nres_molec(1)-nnt
740 nele_int_tot=(npept-ispp)*(npept-ispp+1)/2
741 call int_bounds(nele_int_tot,my_ele_inds,my_ele_inde)
743 write (*,*) 'Processor',fg_rank,' CG group',kolor,&
744 ' absolute rank',MyRank,&
745 ' nele_int_tot',nele_int_tot,' my_ele_inds=',my_ele_inds,&
746 ' my_ele_inde',my_ele_inde
751 ! if (itype(nres_molec(1),1).eq.ntyp1_molec(1)) then
752 ! nct_molec(1)=nres_molec(1)-1
754 ! nct_molec(1)=nres_molec(1)
756 ! print *,"nct",nct,nct_molec(1),itype(nres_molec(1),1),ntyp_molec(1)
757 do i=nnt,nct_molec(1)-3
759 call int_partition(ind_eleint,my_ele_inds,my_ele_inde,i,&
760 iatel_s,iatel_e,i+ispp,nct_molec(1)-1,ijunk,ielstart(i),ielend(i),*13)
763 if (iatel_s.eq.0) iatel_s=1
764 !----------now nucleic acid
765 ! if (itype(nres_molec(2),2).eq.ntyp1_molec(2)) then
766 npept_nucl=nct_molec(2)-nnt_molec(2)
768 ! npept_nucl=nct_molec(2)-nnt_molec(2)
770 nele_int_tot_nucl=(npept_nucl-ispp)*(npept_nucl-ispp+1)/2
771 call int_bounds(nele_int_tot_nucl,my_ele_inds_nucl,my_ele_inde_nucl)
773 write (*,*) 'Processor',fg_rank,' CG group',kolor,&
774 ' absolute rank',MyRank,&
775 ' nele_int_tot',nele_int_tot,' my_ele_inds=',my_ele_inds,&
776 ' my_ele_inde',my_ele_inde
780 ind_eleint_old_nucl=0
781 ! if (itype(nres_molec(1),1).eq.ntyp1_molec(1)) then
782 ! nct_molec(1)=nres_molec(1)-1
784 ! nct_molec(1)=nres_molec(1)
786 ! print *,"nct",nct,nct_molec(1),itype(nres_molec(1),1),ntyp_molec(1)
787 do i=nnt_molec(2),nct_molec(2)-3
789 call int_partition(ind_eleint_nucl,my_ele_inds_nucl,my_ele_inde_nucl,i,&
790 iatel_s_nucl,iatel_e_nucl,i+ispp,nct_molec(2)-1,&
791 ijunk,ielstart_nucl(i),ielend_nucl(i),*113)
794 if (iatel_s_nucl.eq.0) iatel_s_nucl=1
796 nele_int_tot_vdw=(npept-2)*(npept-2+1)/2
797 ! write (iout,*) "nele_int_tot_vdw",nele_int_tot_vdw
798 call int_bounds(nele_int_tot_vdw,my_ele_inds_vdw,my_ele_inde_vdw)
799 ! write (iout,*) "my_ele_inds_vdw",my_ele_inds_vdw,
800 ! & " my_ele_inde_vdw",my_ele_inde_vdw
805 do i=nnt,nct_molec(1)-3
807 call int_partition(ind_eleint_vdw,my_ele_inds_vdw,&
809 iatel_s_vdw,iatel_e_vdw,i+2,nct_molec(1)-1,ijunk,ielstart_vdw(i),&
811 ! write (iout,*) i," ielstart_vdw",ielstart_vdw(i),
812 ! & " ielend_vdw",ielend_vdw(i)
814 if (iatel_s_vdw.eq.0) iatel_s_vdw=1
816 if (iatel_s.eq.0) iatel_s=1
817 if (iatel_s_vdw.eq.0) iatel_s_vdw=1
818 nele_int_tot_vdw_nucl=(npept_nucl-2)*(npept_nucl-2+1)/2
819 ! write (iout,*) "nele_int_tot_vdw",nele_int_tot_vdw
820 call int_bounds(nele_int_tot_vdw_nucl,my_ele_inds_vdw_nucl,&
821 my_ele_inde_vdw_nucl)
822 ! write (iout,*) "my_ele_inds_vdw",my_ele_inds_vdw,
823 ! & " my_ele_inde_vdw",my_ele_inde_vdw
824 ind_eleint_vdw_nucl=0
825 ind_eleint_vdw_old_nucl=0
828 do i=nnt_molec(2),nct_molec(2)-3
830 call int_partition(ind_eleint_vdw_nucl,my_ele_inds_vdw_nucl,&
831 my_ele_inde_vdw_nucl,i,&
832 iatel_s_vdw_nucl,iatel_e_vdw_nucl,i+2,nct_molec(2)-1,&
833 ijunk,ielstart_vdw_nucl(i),&
835 ! write (iout,*) i," ielstart_vdw",ielstart_vdw(i),
836 ! & " ielend_vdw",ielend_vdw(i)
838 if (iatel_s_vdw.eq.0) iatel_s_vdw_nucl=1
843 iatel_e=nct_molec(1)-5 ! ?? wham iatel_e=nct-3
845 ielstart(i)=i+4 ! ?? wham +2
846 ielend(i)=nct_molec(1)-1
849 iatel_e_vdw=nct_molec(1)-3
850 do i=iatel_s_vdw,iatel_e_vdw
852 ielend_vdw(i)=nct_molec(1)-1
856 write (*,'(a)') 'Processor',fg_rank,' CG group',kolor,&
857 ' absolute rank',MyRank
858 write (iout,*) 'Electrostatic interaction array:'
860 write (iout,'(i3,2(2x,2i3))') i,ielstart(i),ielend(i)
866 ! Partition the SC-p interaction array
868 nscp_int_tot=(npept-iscp+1)*(npept-iscp+1)
869 call int_bounds(nscp_int_tot,my_scp_inds,my_scp_inde)
870 if (lprint) write (iout,*) 'Processor',fg_rank,' CG group',kolor,&
871 ' absolute rank',myrank,&
872 ' nscp_int_tot',nscp_int_tot,' my_scp_inds=',my_scp_inds,&
873 ' my_scp_inde',my_scp_inde
878 do i=nnt,nct_molec(1)-1
879 if (i.lt.nnt+iscp) then
880 !d write (iout,*) 'i.le.nnt+iscp'
881 call int_partition(ind_scpint,my_scp_inds,my_scp_inde,i,&
882 iatscp_s,iatscp_e,i+iscp,nct_molec(1),nscp_gr(i),iscpstart(i,1),&
884 else if (i.gt.nct-iscp) then
885 !d write (iout,*) 'i.gt.nct-iscp'
886 call int_partition(ind_scpint,my_scp_inds,my_scp_inde,i,&
887 iatscp_s,iatscp_e,nnt,i-iscp,nscp_gr(i),iscpstart(i,1),&
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,i+iscp,nct_molec(1),nscp_gr(i),iscpstart(i,ii),&
900 print *,"before inloop3",iatscp_s,iatscp_e,iscp_nucl
901 nscp_int_tot_nucl=(npept_nucl-iscp_nucl+1)*(npept_nucl-iscp_nucl+1)
902 call int_bounds(nscp_int_tot_nucl,my_scp_inds_nucl,my_scp_inde_nucl)
903 if (lprint) write (iout,*) 'Processor',fg_rank,' CG group',kolor,&
904 ' absolute rank',myrank,&
905 ' nscp_int_tot',nscp_int_tot_nucl,' my_scp_inds=',my_scp_inds_nucl,&
906 ' my_scp_inde',my_scp_inde_nucl
907 print *,"nscp_int_tot_nucl",nscp_int_tot_nucl,my_scp_inds_nucl,my_scp_inde_nucl
911 ind_scpint_old_nucl=0
912 do i=nnt_molec(2),nct_molec(2)-1
913 print *,"inloop3",i,nnt_molec(2)+iscp,nct_molec(2)-iscp
914 if (i.lt.nnt_molec(2)+iscp) then
915 !d write (iout,*) 'i.le.nnt+iscp'
916 call int_partition(ind_scpint_nucl,my_scp_inds_nucl,&
917 my_scp_inde_nucl,i,iatscp_s_nucl,iatscp_e_nucl,i+iscp,&
918 nct_molec(2),nscp_gr_nucl(i),iscpstart_nucl(i,1),&
919 iscpend_nucl(i,1),*114)
920 else if (i.gt.nct_molec(2)-iscp) then
921 !d write (iout,*) 'i.gt.nct-iscp'
922 call int_partition(ind_scpint_nucl,my_scp_inds_nucl,&
924 iatscp_s_nucl,iatscp_e_nucl,nnt_molec(2),i-iscp,nscp_gr_nucl(i),&
925 iscpstart_nucl(i,1),&
926 iscpend_nucl(i,1),*114)
928 call int_partition(ind_scpint_nucl,my_scp_inds_nucl,&
929 my_scp_inde_nucl,i,iatscp_s_nucl,iatscp_e_nucl,nnt_molec(2),&
930 i-iscp,nscp_gr_nucl(i),iscpstart_nucl(i,1),&
931 iscpend_nucl(i,1),*114)
933 call int_partition(ind_scpint_nucl,my_scp_inds_nucl,&
934 my_scp_inde_nucl,i,iatscp_s_nucl,iatscp_e_nucl,i+iscp,&
935 nct_molec(2),nscp_gr_nucl(i),iscpstart_nucl(i,ii),&
936 iscpend_nucl(i,ii),*114)
940 print *, "after inloop3",iatscp_s_nucl,iatscp_e_nucl
941 if (iatscp_s_nucl.eq.0) iatscp_s_nucl=1
944 iatscp_e=nct_molec(1)-1
945 do i=nnt,nct_molec(1)-1
946 if (i.lt.nnt+iscp) then
948 iscpstart(i,1)=i+iscp
949 iscpend(i,1)=nct_molec(1)
950 elseif (i.gt.nct-iscp) then
958 iscpstart(i,2)=i+iscp
959 iscpend(i,2)=nct_molec(1)
963 if (iatscp_s.eq.0) iatscp_s=1
965 write (iout,'(a)') 'SC-p interaction array:'
966 do i=iatscp_s,iatscp_e
967 write (iout,'(i3,2(2x,2i3))') &
968 i,(iscpstart(i,j),iscpend(i,j),j=1,nscp_gr(i))
971 ! Partition local interactions
973 call int_bounds(nres_molec(1)-2,loc_start,loc_end)
974 loc_start=loc_start+1
976 call int_bounds(nres_molec(2)-2,loc_start_nucl,loc_end_nucl)
977 loc_start_nucl=loc_start_nucl+1+nres_molec(1)
978 loc_end_nucl=loc_end_nucl+1+nres_molec(1)
979 call int_bounds(nres_molec(1)-2,ithet_start,ithet_end)
980 ithet_start=ithet_start+2
981 ithet_end=ithet_end+2
982 call int_bounds(nres_molec(2)-2,ithet_nucl_start,ithet_nucl_end)
983 ithet_nucl_start=ithet_nucl_start+2+nres_molec(1)
984 ithet_nucl_end=ithet_nucl_end+2+nres_molec(1)
985 call int_bounds(nct_molec(1)-nnt-2,iturn3_start,iturn3_end)
986 iturn3_start=iturn3_start+nnt
987 iphi_start=iturn3_start+2
988 iturn3_end=iturn3_end+nnt
989 iphi_end=iturn3_end+2
990 iturn3_start=iturn3_start-1
991 iturn3_end=iturn3_end-1
992 call int_bounds(nct_molec(2)-nnt_molec(2)-2,iphi_nucl_start,iphi_nucl_end)
993 iphi_nucl_start=iphi_nucl_start+nnt_molec(2)+2
994 iphi_nucl_end=iphi_nucl_end+nnt_molec(2)+2
995 print *,"KURDE",iphi_nucl_start,iphi_nucl_end
996 call int_bounds(nres_molec(1)-3,itau_start,itau_end)
997 itau_start=itau_start+3
999 call int_bounds(nres_molec(1)-3,iphi1_start,iphi1_end)
1000 iphi1_start=iphi1_start+3
1001 iphi1_end=iphi1_end+3
1002 call int_bounds(nct_molec(1)-nnt-3,iturn4_start,iturn4_end)
1003 iturn4_start=iturn4_start+nnt
1004 iphid_start=iturn4_start+2
1005 iturn4_end=iturn4_end+nnt
1006 iphid_end=iturn4_end+2
1007 iturn4_start=iturn4_start-1
1008 iturn4_end=iturn4_end-1
1009 ! print *,"TUTUTU",nres_molec(1),nres
1010 call int_bounds(nres_molec(1)-2,ibond_start,ibond_end)
1011 ibond_start=ibond_start+1
1012 ibond_end=ibond_end+1
1013 ! print *,ibond_start,ibond_end
1014 call int_bounds(nct_molec(1)-nnt,ibondp_start,ibondp_end)
1015 ibondp_start=ibondp_start+nnt
1016 ibondp_end=ibondp_end+nnt
1017 call int_bounds(nres_molec(2)-2,ibond_nucl_start,ibond_nucl_end)
1018 ibond_nucl_start=ibond_nucl_start+nnt_molec(2)-1
1019 ibond_nucl_end=ibond_nucl_end+nnt_molec(2)-1
1020 print *,"NUCLibond",ibond_nucl_start,ibond_nucl_end
1021 print *, "before devision",nnt_molec(2),nct_molec(2)-nnt_molec(2)
1022 call int_bounds(nct_molec(2)-nnt_molec(2),ibondp_nucl_start,ibondp_nucl_end)
1023 ibondp_nucl_start=ibondp_nucl_start+nnt_molec(2)
1024 ibondp_nucl_end=ibondp_nucl_end+nnt_molec(2)
1025 print *,"NUCLibond2",ibondp_nucl_start,ibondp_nucl_end
1028 call int_bounds1(nres_molec(1)-1,ivec_start,ivec_end)
1029 ! print *,"Processor",myrank,fg_rank,fg_rank1,
1030 ! & " ivec_start",ivec_start," ivec_end",ivec_end
1031 iset_start=loc_start+2
1033 call int_bounds(nres_molec(1),ilip_start,ilip_end)
1034 ilip_start=ilip_start
1036 call int_bounds(nres_molec(1)-1,itube_start,itube_end)
1037 itube_start=itube_start
1039 if (ndih_constr.eq.0) then
1043 call int_bounds(ndih_constr,idihconstr_start,idihconstr_end)
1045 if (ntheta_constr.eq.0) then
1046 ithetaconstr_start=1
1050 (ntheta_constr,ithetaconstr_start,ithetaconstr_end)
1053 ! nsumgrad=(nres-nnt)*(nres-nnt+1)/2
1055 nsumgrad=(nres-nnt)*(nres-nnt+1)/2
1057 call int_bounds(nsumgrad,ngrad_start,ngrad_end)
1058 igrad_start=((2*nlen+1) &
1059 -sqrt(float((2*nlen-1)**2-8*(ngrad_start-1))))/2
1060 igrad_end=((2*nlen+1) &
1061 -sqrt(float((2*nlen-1)**2-8*(ngrad_end-1))))/2
1062 !el allocate(jgrad_start(igrad_start:igrad_end))
1063 !el allocate(jgrad_end(igrad_start:igrad_end)) !(maxres)
1064 jgrad_start(igrad_start)= &
1065 ngrad_start-(2*nlen-igrad_start)*(igrad_start-1)/2 &
1067 jgrad_end(igrad_start)=nres
1068 if (igrad_end.gt.igrad_start) jgrad_start(igrad_end)=igrad_end+1
1069 jgrad_end(igrad_end)=ngrad_end-(2*nlen-igrad_end)*(igrad_end-1)/2 &
1071 do i=igrad_start+1,igrad_end-1
1076 write (*,*) 'Processor:',fg_rank,' CG group',kolor,&
1077 ' absolute rank',myrank,&
1078 ' loc_start',loc_start,' loc_end',loc_end,&
1079 ' ithet_start',ithet_start,' ithet_end',ithet_end,&
1080 ' iphi_start',iphi_start,' iphi_end',iphi_end,&
1081 ' iphid_start',iphid_start,' iphid_end',iphid_end,&
1082 ' ibond_start',ibond_start,' ibond_end',ibond_end,&
1083 ' ibondp_start',ibondp_start,' ibondp_end',ibondp_end,&
1084 ' iturn3_start',iturn3_start,' iturn3_end',iturn3_end,&
1085 ' iturn4_start',iturn4_start,' iturn4_end',iturn4_end,&
1086 ' ivec_start',ivec_start,' ivec_end',ivec_end,&
1087 ' iset_start',iset_start,' iset_end',iset_end,&
1088 ' idihconstr_start',idihconstr_start,' idihconstr_end',&
1090 write (*,*) 'Processor:',fg_rank,myrank,' igrad_start',&
1091 igrad_start,' igrad_end',igrad_end,' ngrad_start',ngrad_start,&
1092 ' ngrad_end',ngrad_end
1093 ! do i=igrad_start,igrad_end
1094 ! write(*,*) 'Processor:',fg_rank,myrank,i,&
1095 ! jgrad_start(i),jgrad_end(i)
1098 if (nfgtasks.gt.1) then
1099 call MPI_Allgather(ivec_start,1,MPI_INTEGER,ivec_displ(0),1,&
1100 MPI_INTEGER,FG_COMM1,IERROR)
1101 iaux=ivec_end-ivec_start+1
1102 call MPI_Allgather(iaux,1,MPI_INTEGER,ivec_count(0),1,&
1103 MPI_INTEGER,FG_COMM1,IERROR)
1104 call MPI_Allgather(iset_start-2,1,MPI_INTEGER,iset_displ(0),1,&
1105 MPI_INTEGER,FG_COMM,IERROR)
1106 iaux=iset_end-iset_start+1
1107 call MPI_Allgather(iaux,1,MPI_INTEGER,iset_count(0),1,&
1108 MPI_INTEGER,FG_COMM,IERROR)
1109 call MPI_Allgather(ibond_start,1,MPI_INTEGER,ibond_displ(0),1,&
1110 MPI_INTEGER,FG_COMM,IERROR)
1111 iaux=ibond_end-ibond_start+1
1112 call MPI_Allgather(iaux,1,MPI_INTEGER,ibond_count(0),1,&
1113 MPI_INTEGER,FG_COMM,IERROR)
1114 call MPI_Allgather(ithet_start,1,MPI_INTEGER,ithet_displ(0),1,&
1115 MPI_INTEGER,FG_COMM,IERROR)
1116 iaux=ithet_end-ithet_start+1
1117 call MPI_Allgather(iaux,1,MPI_INTEGER,ithet_count(0),1,&
1118 MPI_INTEGER,FG_COMM,IERROR)
1119 call MPI_Allgather(iphi_start,1,MPI_INTEGER,iphi_displ(0),1,&
1120 MPI_INTEGER,FG_COMM,IERROR)
1121 iaux=iphi_end-iphi_start+1
1122 call MPI_Allgather(iaux,1,MPI_INTEGER,iphi_count(0),1,&
1123 MPI_INTEGER,FG_COMM,IERROR)
1124 call MPI_Allgather(iphi1_start,1,MPI_INTEGER,iphi1_displ(0),1,&
1125 MPI_INTEGER,FG_COMM,IERROR)
1126 iaux=iphi1_end-iphi1_start+1
1127 call MPI_Allgather(iaux,1,MPI_INTEGER,iphi1_count(0),1,&
1128 MPI_INTEGER,FG_COMM,IERROR)
1135 call MPI_Allgather(iturn3_start,1,MPI_INTEGER,&
1136 iturn3_start_all(0),1,MPI_INTEGER,FG_COMM,IERROR)
1137 call MPI_Allgather(iturn4_start,1,MPI_INTEGER,&
1138 iturn4_start_all(0),1,MPI_INTEGER,FG_COMM,IERROR)
1139 call MPI_Allgather(iturn3_end,1,MPI_INTEGER,&
1140 iturn3_end_all(0),1,MPI_INTEGER,FG_COMM,IERROR)
1141 call MPI_Allgather(iturn4_end,1,MPI_INTEGER,&
1142 iturn4_end_all(0),1,MPI_INTEGER,FG_COMM,IERROR)
1143 call MPI_Allgather(iatel_s,1,MPI_INTEGER,&
1144 iatel_s_all(0),1,MPI_INTEGER,FG_COMM,IERROR)
1145 call MPI_Allgather(iatel_e,1,MPI_INTEGER,&
1146 iatel_e_all(0),1,MPI_INTEGER,FG_COMM,IERROR)
1147 call MPI_Allgather(ielstart(1),nres,MPI_INTEGER,&
1148 ielstart_all(1,0),nres,MPI_INTEGER,FG_COMM,IERROR)
1149 call MPI_Allgather(ielend(1),nres,MPI_INTEGER,&
1150 ielend_all(1,0),nres,MPI_INTEGER,FG_COMM,IERROR)
1152 write (iout,*) "iatel_s_all",(iatel_s_all(i),i=0,nfgtasks)
1153 write (iout,*) "iatel_e_all",(iatel_e_all(i),i=0,nfgtasks)
1154 write (iout,*) "iturn3_start_all",&
1155 (iturn3_start_all(i),i=0,nfgtasks-1)
1156 write (iout,*) "iturn3_end_all",&
1157 (iturn3_end_all(i),i=0,nfgtasks-1)
1158 write (iout,*) "iturn4_start_all",&
1159 (iturn4_start_all(i),i=0,nfgtasks-1)
1160 write (iout,*) "iturn4_end_all",&
1161 (iturn4_end_all(i),i=0,nfgtasks-1)
1162 write (iout,*) "The ielstart_all array"
1164 write (iout,'(20i4)') i,(ielstart_all(i,j),j=0,nfgtasks-1)
1166 write (iout,*) "The ielend_all array"
1168 write (iout,'(20i4)') i,(ielend_all(i,j),j=0,nfgtasks-1)
1174 itask_cont_from(0)=fg_rank
1175 itask_cont_to(0)=fg_rank
1177 !el allocate(iturn3_sent(4,iturn3_start:iturn3_end))
1178 !el allocate(iturn4_sent(4,iturn4_start:iturn4_end)) !(4,maxres)
1179 do ii=iturn3_start,iturn3_end
1180 call add_int(ii,ii+2,iturn3_sent(1,ii),&
1181 ntask_cont_to,itask_cont_to,flag)
1183 do ii=iturn4_start,iturn4_end
1184 call add_int(ii,ii+3,iturn4_sent(1,ii),&
1185 ntask_cont_to,itask_cont_to,flag)
1187 do ii=iturn3_start,iturn3_end
1188 call add_int_from(ii,ii+2,ntask_cont_from,itask_cont_from)
1190 do ii=iturn4_start,iturn4_end
1191 call add_int_from(ii,ii+3,ntask_cont_from,itask_cont_from)
1194 write (iout,*) "After turn3 ntask_cont_from",ntask_cont_from,&
1195 " ntask_cont_to",ntask_cont_to
1196 write (iout,*) "itask_cont_from",&
1197 (itask_cont_from(i),i=1,ntask_cont_from)
1198 write (iout,*) "itask_cont_to",&
1199 (itask_cont_to(i),i=1,ntask_cont_to)
1202 ! write (iout,*) "Loop forward"
1204 do i=iatel_s,iatel_e
1205 ! write (iout,*) "from loop i=",i
1207 do j=ielstart(i),ielend(i)
1208 call add_int_from(i,j,ntask_cont_from,itask_cont_from)
1211 ! write (iout,*) "Loop backward iatel_e-1",iatel_e-1,
1212 ! & " iatel_e",iatel_e
1215 do i=iatel_s,iatel_e
1216 ! write (iout,*) "i",i," ielstart",ielstart(i),
1217 ! & " ielend",ielend(i)
1220 do j=ielstart(i),ielend(i)
1221 call add_int(i,j,iint_sent(1,j,nat_sent+1),ntask_cont_to,&
1226 iat_sent(nat_sent)=i
1230 write (iout,*)"After longrange ntask_cont_from",ntask_cont_from,&
1231 " ntask_cont_to",ntask_cont_to
1232 write (iout,*) "itask_cont_from",&
1233 (itask_cont_from(i),i=1,ntask_cont_from)
1234 write (iout,*) "itask_cont_to",&
1235 (itask_cont_to(i),i=1,ntask_cont_to)
1237 write (iout,*) "iint_sent"
1240 write (iout,'(20i4)') ii,(j,(iint_sent(k,j,i),k=1,4),&
1241 j=ielstart(ii),ielend(ii))
1243 write (iout,*) "iturn3_sent iturn3_start",iturn3_start,&
1244 " iturn3_end",iturn3_end
1245 write (iout,'(20i4)') (i,(iturn3_sent(j,i),j=1,4),&
1246 i=iturn3_start,iturn3_end)
1247 write (iout,*) "iturn4_sent iturn4_start",iturn4_start,&
1248 " iturn4_end",iturn4_end
1249 write (iout,'(20i4)') (i,(iturn4_sent(j,i),j=1,4),&
1250 i=iturn4_start,iturn4_end)
1253 call MPI_Gather(ntask_cont_from,1,MPI_INTEGER,&
1254 ntask_cont_from_all,1,MPI_INTEGER,king,FG_COMM,IERR)
1255 ! write (iout,*) "Gather ntask_cont_from ended"
1257 call MPI_Gather(itask_cont_from(0),nfgtasks,MPI_INTEGER,&
1258 itask_cont_from_all(0,0),nfgtasks,MPI_INTEGER,king,&
1260 ! write (iout,*) "Gather itask_cont_from ended"
1262 call MPI_Gather(ntask_cont_to,1,MPI_INTEGER,ntask_cont_to_all,&
1263 1,MPI_INTEGER,king,FG_COMM,IERR)
1264 ! write (iout,*) "Gather ntask_cont_to ended"
1266 call MPI_Gather(itask_cont_to,nfgtasks,MPI_INTEGER,&
1267 itask_cont_to_all,nfgtasks,MPI_INTEGER,king,FG_COMM,IERR)
1268 ! write (iout,*) "Gather itask_cont_to ended"
1270 if (fg_rank.eq.king) then
1271 write (iout,*)"Contact receive task map (proc, #tasks, tasks)"
1273 write (iout,'(20i4)') i,ntask_cont_from_all(i),&
1274 (itask_cont_from_all(j,i),j=1,ntask_cont_from_all(i))
1278 write (iout,*) "Contact send task map (proc, #tasks, tasks)"
1280 write (iout,'(20i4)') i,ntask_cont_to_all(i),&
1281 (itask_cont_to_all(j,i),j=1,ntask_cont_to_all(i))
1285 ! Check if every send will have a matching receive
1289 ncheck_to=ncheck_to+ntask_cont_to_all(i)
1290 ncheck_from=ncheck_from+ntask_cont_from_all(i)
1292 write (iout,*) "Control sums",ncheck_from,ncheck_to
1293 if (ncheck_from.ne.ncheck_to) then
1294 write (iout,*) "Error: #receive differs from #send."
1295 write (iout,*) "Terminating program...!"
1301 do j=1,ntask_cont_to_all(i)
1302 ii=itask_cont_to_all(j,i)
1303 do k=1,ntask_cont_from_all(ii)
1304 if (itask_cont_from_all(k,ii).eq.i) then
1305 if(lprint)write(iout,*)"Matching send/receive",i,ii
1309 if (k.eq.ntask_cont_from_all(ii)+1) then
1311 write (iout,*) "Error: send by",j," to",ii,&
1312 " would have no matching receive"
1318 write (iout,*) "Unmatched sends; terminating program"
1322 call MPI_Bcast(flag,1,MPI_LOGICAL,king,FG_COMM,IERROR)
1323 ! write (iout,*) "flag broadcast ended flag=",flag
1326 call MPI_Finalize(IERROR)
1327 stop "Error in INIT_INT_TABLE: unmatched send/receive."
1329 call MPI_Comm_group(FG_COMM,fg_group,IERR)
1330 ! write (iout,*) "MPI_Comm_group ended"
1332 call MPI_Group_incl(fg_group,ntask_cont_from+1,&
1333 itask_cont_from(0),CONT_FROM_GROUP,IERR)
1334 call MPI_Group_incl(fg_group,ntask_cont_to+1,itask_cont_to(0),&
1338 iaux=4*(ielend(ii)-ielstart(ii)+1)
1339 call MPI_Group_translate_ranks(fg_group,iaux,&
1340 iint_sent(1,ielstart(ii),i),CONT_TO_GROUP,&
1341 iint_sent_local(1,ielstart(ii),i),IERR )
1342 ! write (iout,*) "Ranks translated i=",i
1345 iaux=4*(iturn3_end-iturn3_start+1)
1346 call MPI_Group_translate_ranks(fg_group,iaux,&
1347 iturn3_sent(1,iturn3_start),CONT_TO_GROUP,&
1348 iturn3_sent_local(1,iturn3_start),IERR)
1349 iaux=4*(iturn4_end-iturn4_start+1)
1350 call MPI_Group_translate_ranks(fg_group,iaux,&
1351 iturn4_sent(1,iturn4_start),CONT_TO_GROUP,&
1352 iturn4_sent_local(1,iturn4_start),IERR)
1354 write (iout,*) "iint_sent_local"
1357 write (iout,'(20i4)') ii,(j,(iint_sent_local(k,j,i),k=1,4),&
1358 j=ielstart(ii),ielend(ii))
1361 write (iout,*) "iturn3_sent_local iturn3_start",iturn3_start,&
1362 " iturn3_end",iturn3_end
1363 write (iout,'(20i4)') (i,(iturn3_sent_local(j,i),j=1,4),&
1364 i=iturn3_start,iturn3_end)
1365 write (iout,*) "iturn4_sent_local iturn4_start",iturn4_start,&
1366 " iturn4_end",iturn4_end
1367 write (iout,'(20i4)') (i,(iturn4_sent_local(j,i),j=1,4),&
1368 i=iturn4_start,iturn4_end)
1371 call MPI_Group_free(fg_group,ierr)
1372 call MPI_Group_free(cont_from_group,ierr)
1373 call MPI_Group_free(cont_to_group,ierr)
1374 call MPI_Type_contiguous(3,MPI_DOUBLE_PRECISION,MPI_UYZ,IERROR)
1375 call MPI_Type_commit(MPI_UYZ,IERROR)
1376 call MPI_Type_contiguous(18,MPI_DOUBLE_PRECISION,MPI_UYZGRAD,&
1378 call MPI_Type_commit(MPI_UYZGRAD,IERROR)
1379 call MPI_Type_contiguous(2,MPI_DOUBLE_PRECISION,MPI_MU,IERROR)
1380 call MPI_Type_commit(MPI_MU,IERROR)
1381 call MPI_Type_contiguous(4,MPI_DOUBLE_PRECISION,MPI_MAT1,IERROR)
1382 call MPI_Type_commit(MPI_MAT1,IERROR)
1383 call MPI_Type_contiguous(8,MPI_DOUBLE_PRECISION,MPI_MAT2,IERROR)
1384 call MPI_Type_commit(MPI_MAT2,IERROR)
1385 call MPI_Type_contiguous(6,MPI_DOUBLE_PRECISION,MPI_THET,IERROR)
1386 call MPI_Type_commit(MPI_THET,IERROR)
1387 call MPI_Type_contiguous(9,MPI_DOUBLE_PRECISION,MPI_GAM,IERROR)
1388 call MPI_Type_commit(MPI_GAM,IERROR)
1390 !el allocate(lentyp(0:nfgtasks-1))
1392 ! 9/22/08 Derived types to send matrices which appear in correlation terms
1394 if (ivec_count(i).eq.ivec_count(0)) then
1400 do ind_typ=lentyp(0),lentyp(nfgtasks-1)
1401 if (ind_typ.eq.0) then
1402 ichunk=ivec_count(0)
1404 ichunk=ivec_count(1)
1411 ! displs(i)=displs(i-1)+blocklengths(i-1)*maxres
1414 ! blocklengths(i)=blocklengths(i)*ichunk
1416 ! write (iout,*) "blocklengths and displs"
1418 ! write (iout,*) i,blocklengths(i),displs(i)
1421 ! call MPI_Type_indexed(4,blocklengths(1),displs(1),
1422 ! & MPI_DOUBLE_PRECISION,MPI_ROTAT1(ind_typ),IERROR)
1423 ! call MPI_Type_commit(MPI_ROTAT1(ind_typ),IERROR)
1424 ! write (iout,*) "MPI_ROTAT1",MPI_ROTAT1
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_ROTAT2(ind_typ),IERROR)
1442 ! call MPI_Type_commit(MPI_ROTAT2(ind_typ),IERROR)
1443 ! write (iout,*) "MPI_ROTAT2",MPI_ROTAT2
1449 displs(i)=displs(i-1)+blocklengths(i-1)*nres !maxres
1452 blocklengths(i)=blocklengths(i)*ichunk
1454 call MPI_Type_indexed(8,blocklengths,displs,&
1455 MPI_DOUBLE_PRECISION,MPI_PRECOMP11(ind_typ),IERROR)
1456 call MPI_Type_commit(MPI_PRECOMP11(ind_typ),IERROR)
1462 displs(i)=displs(i-1)+blocklengths(i-1)*nres !maxres
1465 blocklengths(i)=blocklengths(i)*ichunk
1467 call MPI_Type_indexed(8,blocklengths,displs,&
1468 MPI_DOUBLE_PRECISION,MPI_PRECOMP12(ind_typ),IERROR)
1469 call MPI_Type_commit(MPI_PRECOMP12(ind_typ),IERROR)
1475 displs(i)=displs(i-1)+blocklengths(i-1)*nres !maxres
1478 blocklengths(i)=blocklengths(i)*ichunk
1480 call MPI_Type_indexed(6,blocklengths,displs,&
1481 MPI_DOUBLE_PRECISION,MPI_PRECOMP22(ind_typ),IERROR)
1482 call MPI_Type_commit(MPI_PRECOMP22(ind_typ),IERROR)
1488 displs(i)=displs(i-1)+blocklengths(i-1)*nres !maxres
1491 blocklengths(i)=blocklengths(i)*ichunk
1493 call MPI_Type_indexed(2,blocklengths,displs,&
1494 MPI_DOUBLE_PRECISION,MPI_PRECOMP23(ind_typ),IERROR)
1495 call MPI_Type_commit(MPI_PRECOMP23(ind_typ),IERROR)
1501 displs(i)=displs(i-1)+blocklengths(i-1)*nres !maxres
1504 blocklengths(i)=blocklengths(i)*ichunk
1506 call MPI_Type_indexed(4,blocklengths,displs,&
1507 MPI_DOUBLE_PRECISION,MPI_ROTAT_OLD(ind_typ),IERROR)
1508 call MPI_Type_commit(MPI_ROTAT_OLD(ind_typ),IERROR)
1512 iint_start=ivec_start+1
1515 iint_count(i)=ivec_count(i)
1516 iint_displ(i)=ivec_displ(i)
1517 ivec_displ(i)=ivec_displ(i)-1
1518 iset_displ(i)=iset_displ(i)-1
1519 ithet_displ(i)=ithet_displ(i)-1
1520 iphi_displ(i)=iphi_displ(i)-1
1521 iphi1_displ(i)=iphi1_displ(i)-1
1522 ibond_displ(i)=ibond_displ(i)-1
1524 if (nfgtasks.gt.1 .and. fg_rank.eq.king &
1525 .and. (me.eq.0 .or. .not. out1file)) then
1526 write (iout,*) "IVEC_DISPL, IVEC_COUNT, ISET_START, ISET_COUNT"
1528 write (iout,*) i,ivec_displ(i),ivec_count(i),iset_displ(i),&
1531 write (iout,*) "iphi_start",iphi_start," iphi_end",iphi_end,&
1532 " iphi1_start",iphi1_start," iphi1_end",iphi1_end
1533 write (iout,*)"IPHI_COUNT, IPHI_DISPL, IPHI1_COUNT, IPHI1_DISPL"
1535 write (iout,*) i,iphi_count(i),iphi_displ(i),iphi1_count(i),&
1538 write(iout,'(i10,a,i10,a,i10,a/a,i3,a)') n_sc_int_tot,' SC-SC ',&
1539 nele_int_tot,' electrostatic and ',nscp_int_tot,&
1540 ' SC-p interactions','were distributed among',nfgtasks,&
1541 ' fine-grain processors.'
1545 loc_end=nres_molec(1)-1
1547 ithet_end=nres_molec(1)
1548 ithet_nucl_start=3+nres_molec(1)
1549 ithet_nucl_end=nres_molec(1)+nres_molec(2)
1551 iturn3_end=nct_molec(1)-3
1553 iturn4_end=nct_molec(1)-4
1555 iphi_end=nct_molec(1)
1557 iphi1_end=nres_molec(1)
1558 iphi_nucl_start=4+nres_molec(1)
1559 iphi_nucl_end=nres_molec(1)+nres_molec(2)
1561 idihconstr_end=ndih_constr
1562 ithetaconstr_start=1
1563 ithetaconstr_end=ntheta_constr
1564 iphid_start=iphi_start
1565 iphid_end=iphi_end-1
1567 itau_end=nres_molec(1)
1569 ibond_end=nres_molec(1)-1
1570 ibond_nucl_start=2+nres_molec(1)
1571 ibond_nucl_end=nres_molec(2)-1
1573 ibondp_end=nct_molec(1)-1
1574 ibondp_nucl_start=nnt_molec(2)
1575 ibondp_nucl_end=nct_molec(2)
1577 ivec_end=nres_molec(1)-1
1579 iset_end=nres_molec(1)+1
1581 iint_end=nres_molec(1)-1
1583 ilip_end=nres_molec(1)
1585 itube_end=nres_molec(1)
1587 !el common /przechowalnia/
1588 ! deallocate(iturn3_start_all)
1589 ! deallocate(iturn3_end_all)
1590 ! deallocate(iturn4_start_all)
1591 ! deallocate(iturn4_end_all)
1592 ! deallocate(iatel_s_all)
1593 ! deallocate(iatel_e_all)
1594 ! deallocate(ielstart_all)
1595 ! deallocate(ielend_all)
1597 ! deallocate(ntask_cont_from_all)
1598 ! deallocate(ntask_cont_to_all)
1599 ! deallocate(itask_cont_from_all)
1600 ! deallocate(itask_cont_to_all)
1603 end subroutine init_int_table
1605 !-----------------------------------------------------------------------------
1606 subroutine add_int(ii,jj,itask,ntask_cont_to,itask_cont_to,flag)
1609 ! include "DIMENSIONS"
1610 ! include "COMMON.INTERACT"
1611 ! include "COMMON.SETUP"
1612 ! include "COMMON.IOUNITS"
1613 integer :: ii,jj,ntask_cont_to
1614 integer,dimension(4) :: itask
1615 integer :: itask_cont_to(0:nfgtasks-1) !(0:max_fg_procs-1)
1617 !el integer,dimension(0:nfgtasks) :: iturn3_start_all,iturn3_end_all,iturn4_start_all,&
1618 !el iturn4_end_all,iatel_s_all,iatel_e_all !(0:max_fg_procs)
1619 !el integer,dimension(nres,0:nfgtasks-1) :: ielstart_all,ielend_all !(maxres,0:max_fg_procs-1)
1620 !el common /przechowalnia/ iturn3_start_all,iturn3_end_all,iturn4_start_all,&
1621 !el iturn4_end_all,iatel_s_all,iatel_e_all,ielstart_all,ielend_all
1622 integer :: iproc,isent,k,l
1623 ! Determines whether to send interaction ii,jj to other processors; a given
1624 ! interaction can be sent to at most 2 processors.
1625 ! Sets flag=.true. if interaction ii,jj needs to be sent to at least
1626 ! one processor, otherwise flag is unchanged from the input value.
1632 ! write (iout,*) "ii",ii," jj",jj
1633 ! Loop over processors to check if anybody could need interaction ii,jj
1634 do iproc=0,fg_rank-1
1635 ! Check if the interaction matches any turn3 at iproc
1636 do k=iturn3_start_all(iproc),iturn3_end_all(iproc)
1638 if (k.eq.ii-1 .and. l.eq.jj-1 .or. k.eq.ii-1 .and. l.eq.jj+1 &
1639 .or. k.eq.ii+1 .and. l.eq.jj+1 .or. k.eq.ii+1 .and. l.eq.jj-1) &
1641 ! write (iout,*) "turn3 to iproc",iproc," ij",ii,jj,"kl",k,l
1644 if (iproc.ne.itask(1).and.iproc.ne.itask(2) &
1645 .and.iproc.ne.itask(3).and.iproc.ne.itask(4)) then
1648 call add_task(iproc,ntask_cont_to,itask_cont_to)
1652 ! Check if the interaction matches any turn4 at iproc
1653 do k=iturn4_start_all(iproc),iturn4_end_all(iproc)
1655 if (k.eq.ii-1 .and. l.eq.jj-1 .or. k.eq.ii-1 .and. l.eq.jj+1 &
1656 .or. k.eq.ii+1 .and. l.eq.jj+1 .or. k.eq.ii+1 .and. l.eq.jj-1) &
1658 ! write (iout,*) "turn3 to iproc",iproc," ij",ii,jj," kl",k,l
1661 if (iproc.ne.itask(1).and.iproc.ne.itask(2) &
1662 .and.iproc.ne.itask(3).and.iproc.ne.itask(4)) then
1665 call add_task(iproc,ntask_cont_to,itask_cont_to)
1669 if (iatel_s_all(iproc).gt.0 .and. iatel_e_all(iproc).gt.0 .and. &
1670 iatel_s_all(iproc).le.ii-1 .and. iatel_e_all(iproc).ge.ii-1)then
1671 if (ielstart_all(ii-1,iproc).le.jj-1.and. &
1672 ielend_all(ii-1,iproc).ge.jj-1) then
1674 if (iproc.ne.itask(1).and.iproc.ne.itask(2) &
1675 .and.iproc.ne.itask(3).and.iproc.ne.itask(4)) then
1678 call add_task(iproc,ntask_cont_to,itask_cont_to)
1681 if (ielstart_all(ii-1,iproc).le.jj+1.and. &
1682 ielend_all(ii-1,iproc).ge.jj+1) then
1684 if (iproc.ne.itask(1).and.iproc.ne.itask(2) &
1685 .and.iproc.ne.itask(3).and.iproc.ne.itask(4)) then
1688 call add_task(iproc,ntask_cont_to,itask_cont_to)
1694 end subroutine add_int
1695 !-----------------------------------------------------------------------------
1696 subroutine add_int_from(ii,jj,ntask_cont_from,itask_cont_from)
1700 ! include "DIMENSIONS"
1701 ! include "COMMON.INTERACT"
1702 ! include "COMMON.SETUP"
1703 ! include "COMMON.IOUNITS"
1704 integer :: ii,jj,itask(2),ntask_cont_from,&
1705 itask_cont_from(0:nfgtasks-1) !(0:max_fg_procs)
1707 !el integer,dimension(0:nfgtasks) :: iturn3_start_all,iturn3_end_all,&
1708 !el iturn4_start_all,iturn4_end_all,iatel_s_all,iatel_e_all !(0:max_fg_procs)
1709 !el integer,dimension(nres,0:nfgtasks-1) :: ielstart_all,ielend_all !(maxres,0:max_fg_procs-1)
1710 !el common /przechowalnia/ iturn3_start_all,iturn3_end_all,iturn4_start_all,&
1711 !el iturn4_end_all,iatel_s_all,iatel_e_all,ielstart_all,ielend_all
1712 integer :: iproc,k,l
1713 do iproc=fg_rank+1,nfgtasks-1
1714 do k=iturn3_start_all(iproc),iturn3_end_all(iproc)
1716 if (k.eq.ii+1 .and. l.eq.jj+1 .or. k.eq.ii+1.and.l.eq.jj-1 &
1717 .or. k.eq.ii-1 .and. l.eq.jj-1 .or. k.eq.ii-1 .and. l.eq.jj+1) &
1719 ! write (iout,*)"turn3 from iproc",iproc," ij",ii,jj," kl",k,l
1720 call add_task(iproc,ntask_cont_from,itask_cont_from)
1723 do k=iturn4_start_all(iproc),iturn4_end_all(iproc)
1725 if (k.eq.ii+1 .and. l.eq.jj+1 .or. k.eq.ii+1.and.l.eq.jj-1 &
1726 .or. k.eq.ii-1 .and. l.eq.jj-1 .or. k.eq.ii-1 .and. l.eq.jj+1) &
1728 ! write (iout,*)"turn4 from iproc",iproc," ij",ii,jj," kl",k,l
1729 call add_task(iproc,ntask_cont_from,itask_cont_from)
1732 if (iatel_s_all(iproc).gt.0 .and. iatel_e_all(iproc).gt.0) then
1733 if (ii+1.ge.iatel_s_all(iproc).and.ii+1.le.iatel_e_all(iproc)) &
1735 if (jj+1.ge.ielstart_all(ii+1,iproc).and. &
1736 jj+1.le.ielend_all(ii+1,iproc)) then
1737 call add_task(iproc,ntask_cont_from,itask_cont_from)
1739 if (jj-1.ge.ielstart_all(ii+1,iproc).and. &
1740 jj-1.le.ielend_all(ii+1,iproc)) then
1741 call add_task(iproc,ntask_cont_from,itask_cont_from)
1744 if (ii-1.ge.iatel_s_all(iproc).and.ii-1.le.iatel_e_all(iproc)) &
1746 if (jj-1.ge.ielstart_all(ii-1,iproc).and. &
1747 jj-1.le.ielend_all(ii-1,iproc)) then
1748 call add_task(iproc,ntask_cont_from,itask_cont_from)
1750 if (jj+1.ge.ielstart_all(ii-1,iproc).and. &
1751 jj+1.le.ielend_all(ii-1,iproc)) then
1752 call add_task(iproc,ntask_cont_from,itask_cont_from)
1758 end subroutine add_int_from
1759 !-----------------------------------------------------------------------------
1760 subroutine add_task(iproc,ntask_cont,itask_cont)
1764 ! include "DIMENSIONS"
1765 integer :: iproc,ntask_cont,itask_cont(0:nfgtasks-1) !(0:max_fg_procs-1)
1768 if (itask_cont(ii).eq.iproc) return
1770 ntask_cont=ntask_cont+1
1771 itask_cont(ntask_cont)=iproc
1773 end subroutine add_task
1775 !-----------------------------------------------------------------------------
1776 #if defined MPI || defined WHAM_RUN
1777 subroutine int_partition(int_index,lower_index,upper_index,atom,&
1778 at_start,at_end,first_atom,last_atom,int_gr,jat_start,jat_end,*)
1780 ! implicit real*8 (a-h,o-z)
1781 ! include 'DIMENSIONS'
1782 ! include 'COMMON.IOUNITS'
1783 integer :: int_index,lower_index,upper_index,atom,at_start,at_end,&
1784 first_atom,last_atom,int_gr,jat_start,jat_end,int_index_old
1787 if (lprn) write (iout,*) 'int_index=',int_index
1788 int_index_old=int_index
1789 int_index=int_index+last_atom-first_atom+1
1791 write (iout,*) 'int_index=',int_index,&
1792 ' int_index_old',int_index_old,&
1793 ' lower_index=',lower_index,&
1794 ' upper_index=',upper_index,&
1795 ' atom=',atom,' first_atom=',first_atom,&
1796 ' last_atom=',last_atom
1797 if (int_index.ge.lower_index) then
1799 if (at_start.eq.0) then
1801 jat_start=first_atom-1+lower_index-int_index_old
1803 jat_start=first_atom
1805 if (lprn) write (iout,*) 'jat_start',jat_start
1806 if (int_index.ge.upper_index) then
1808 jat_end=first_atom-1+upper_index-int_index_old
1813 if (lprn) write (iout,*) 'jat_end',jat_end
1816 end subroutine int_partition
1818 !-----------------------------------------------------------------------------
1820 subroutine hpb_partition
1822 ! implicit real*8 (a-h,o-z)
1823 ! include 'DIMENSIONS'
1827 ! include 'COMMON.SBRIDGE'
1828 ! include 'COMMON.IOUNITS'
1829 ! include 'COMMON.SETUP'
1831 call int_bounds(nhpb,link_start,link_end)
1832 write (iout,*) 'Processor',fg_rank,' CG group',kolor,&
1833 ' absolute rank',MyRank,&
1834 ' nhpb',nhpb,' link_start=',link_start,&
1835 ' link_end',link_end
1841 end subroutine hpb_partition
1843 !-----------------------------------------------------------------------------
1844 ! misc.f in module io_base
1845 !-----------------------------------------------------------------------------
1846 !-----------------------------------------------------------------------------
1848 !-----------------------------------------------------------------------------
1849 subroutine getenv_loc(var, val)
1851 character(*) :: var, val
1854 character(len=2000) :: line
1857 open (196,file='env',status='old',readonly,shared)
1859 ! write(*,*)'looking for ',var
1860 10 read(196,*,err=11,end=11)line
1861 iread=index(line,var)
1862 ! write(*,*)iread,' ',var,' ',line
1863 if (iread.eq.0) go to 10
1864 ! write(*,*)'---> ',line
1870 iread=iread+ilen(var)+1
1871 read (line(iread:),*,err=12,end=12) val
1872 ! write(*,*)'OK: ',var,' = ',val
1878 #elif (defined CRAY)
1879 integer :: lennam,lenval,ierror
1881 ! getenv using a POSIX call, useful on the T3D
1882 ! Sept 1996, comment out error check on advice of H. Pritchard
1885 if(lennam.le.0) stop '--error calling getenv--'
1886 call pxfgetenv(var,lennam,val,lenval,ierror)
1887 !-HP- if(ierror.ne.0) stop '--error returned by pxfgetenv--'
1889 call getenv(var,val)
1893 end subroutine getenv_loc
1894 !-----------------------------------------------------------------------------
1896 !-----------------------------------------------------------------------------
1897 subroutine setup_var
1900 ! implicit real*8 (a-h,o-z)
1901 ! include 'DIMENSIONS'
1902 ! include 'COMMON.IOUNITS'
1903 ! include 'COMMON.GEO'
1904 ! include 'COMMON.VAR'
1905 ! include 'COMMON.INTERACT'
1906 ! include 'COMMON.LOCAL'
1907 ! include 'COMMON.NAMES'
1908 ! include 'COMMON.CHAIN'
1909 ! include 'COMMON.FFIELD'
1910 ! include 'COMMON.SBRIDGE'
1911 ! include 'COMMON.HEADER'
1912 ! include 'COMMON.CONTROL'
1913 ! include 'COMMON.DBASE'
1914 ! include 'COMMON.THREAD'
1915 ! include 'COMMON.TIME1'
1916 ! Set up variable list.
1924 if (itype(i,1).ne.10) then
1926 if (itype(i,1).ne.10 .and. itype(i,mnum).ne.ntyp1_molec(mnum) .and. mnum.ne.5) then
1929 ialph(i,1)=nvar+nside
1933 if (indphi.gt.0) then
1935 else if (indback.gt.0) then
1940 !d write (iout,'(3i4)') (i,ialph(i,1),ialph(i,2),i=2,nres-1)
1942 end subroutine setup_var
1943 !-----------------------------------------------------------------------------
1945 !-----------------------------------------------------------------------------
1946 integer function rescode(iseq,nam,itype,molecule)
1948 use io_base, only: ucase
1949 ! implicit real*8 (a-h,o-z)
1950 ! include 'DIMENSIONS'
1951 ! include 'COMMON.NAMES'
1952 ! include 'COMMON.IOUNITS'
1953 character(len=3) :: nam !,ucase
1954 integer :: iseq,itype,i
1956 print *,molecule,nam
1957 if (molecule.eq.1) then
1958 if (itype.eq.0) then
1960 do i=-ntyp1_molec(molecule),ntyp1_molec(molecule)
1961 if (ucase(nam).eq.restyp(i,molecule)) then
1969 do i=-ntyp1_molec(molecule),ntyp1_molec(molecule)
1970 if (nam(1:1).eq.onelet(i)) then
1977 else if (molecule.eq.2) then
1978 do i=1,ntyp1_molec(molecule)
1979 print *,nam(1:1),restyp(i,molecule)(1:1)
1980 if (nam(2:2).eq.restyp(i,molecule)(1:1)) then
1985 else if (molecule.eq.3) then
1986 write(iout,*) "SUGAR not yet implemented"
1988 else if (molecule.eq.4) then
1989 write(iout,*) "Explicit LIPID not yet implemented"
1991 else if (molecule.eq.5) then
1992 do i=1,ntyp1_molec(molecule)
1993 print *,i,restyp(i,molecule)(1:2)
1994 if (ucase(nam(1:2)).eq.restyp(i,molecule)(1:2)) then
2000 write(iout,*) "molecule not defined"
2002 write (iout,10) iseq,nam
2004 10 format ('**** Error - residue',i4,' has an unresolved name ',a3)
2005 end function rescode
2006 integer function sugarcode(sugar,ires)
2009 if (sugar.eq.'D') then
2011 else if (sugar.eq.' ') then
2014 write (iout,*) 'UNKNOWN sugar type for residue',ires,' ',sugar
2018 end function sugarcode
2020 !-----------------------------------------------------------------------------
2022 !-----------------------------------------------------------------------------
2023 ! $Date: 1994/10/05 16:41:52 $
2026 subroutine set_timers
2029 !el real(kind=8) :: tcpu
2030 ! include 'COMMON.TIME1'
2035 ! Diminish the assigned time limit a little so that there is some time to
2037 ! timlim=batime-150.0
2038 ! Calculate the initial time, if it is not zero (e.g. for the SUN).
2040 #if .not. defined(WHAM_RUN) && .not. defined(CLUSTER)
2042 walltime=MPI_WTIME()
2044 time_allreduce=0.0d0
2049 time_scatter_fmat=0.0d0
2050 time_scatter_ginv=0.0d0
2051 time_scatter_fmatmult=0.0d0
2052 time_scatter_ginvmult=0.0d0
2053 time_barrier_e=0.0d0
2054 time_barrier_g=0.0d0
2057 time_lagrangian=0.0d0
2058 time_sumgradient=0.0d0
2059 time_intcartderiv=0.0d0
2060 time_inttocart=0.0d0
2062 time_fricmatmult=0.0d0
2072 time_fricmatmult=0.0d0
2076 !d print *,' in SET_TIMERS stime=',stime
2078 end subroutine set_timers
2079 !-----------------------------------------------------------------------------
2081 logical function stopx(nf)
2082 ! This function returns .true. if one of the following reasons to exit SUMSL
2083 ! occurs. The "reason" code is stored in WHATSUP passed thru a COMMON block:
2085 !... WHATSUP = 0 - go on, no reason to stop. Stopx will return .false.
2086 !... 1 - Time up in current node;
2087 !... 2 - STOP signal was received from another node because the
2088 !... node's task was accomplished (parallel only);
2089 !... -1 - STOP signal was received from another node because of error;
2090 !... -2 - STOP signal was received from another node, because
2091 !... the node's time was up.
2092 ! implicit real*8 (a-h,o-z)
2093 ! include 'DIMENSIONS'
2095 !el use control_data, only:WhatsUp
2098 !el use MPI_data !include 'COMMON.INFO'
2102 !el logical :: ovrtim
2104 ! include 'COMMON.IOUNITS'
2105 ! include 'COMMON.TIME1'
2108 !d print *,'Processor',MyID,' NF=',nf
2109 !d write (iout,*) "stopx: ",nf
2113 ! Finish if time is up.
2117 else if (mod(nf,100).eq.0) then
2118 ! Other processors might have finished. Check this every 100th function
2120 ! Master checks if any other processor has sent accepted conformation(s) to it.
2121 if (MyID.ne.MasterID) call receive_mcm_info
2122 if (MyID.eq.MasterID) call receive_conf
2123 !d print *,'Processor ',MyID,' is checking STOP: nf=',nf
2124 call recv_stop_sig(Kwita)
2125 if (Kwita.eq.-1) then
2126 write (iout,'(a,i4,a,i5)') 'Processor',&
2127 MyID,' has received STOP signal in STOPX; NF=',nf
2128 write (*,'(a,i4,a,i5)') 'Processor',&
2129 MyID,' has received STOP signal in STOPX; NF=',nf
2132 elseif (Kwita.eq.-2) then
2134 'Processor',MyID,' received TIMEUP-STOP signal in SUMSL.'
2136 'Processor',MyID,' received TIMEUP-STOP signal in SUMSL.'
2139 else if (Kwita.eq.-3) then
2141 'Processor',MyID,' received ERROR-STOP signal in SUMSL.'
2143 'Processor',MyID,' received ERROR-STOP signal in SUMSL.'
2157 !d write (iout,*) "stopx set at .false."
2161 ! Check for FOUND_NAN flag
2163 write(iout,*)" *** stopx : Found a NaN"
2169 ! Finish if time is up.
2172 else if (cutoffviol) then
2181 !-----------------------------------------------------------------------------
2183 logical function stopx(nf)
2185 ! ..................................................................
2188 ! THIS FUNCTION MAY SERVE AS THE STOPX (ASYNCHRONOUS INTERRUPTION)
2189 ! FUNCTION FOR THE NL2SOL (NONLINEAR LEAST-SQUARES) PACKAGE AT
2190 ! THOSE INSTALLATIONS WHICH DO NOT WISH TO IMPLEMENT A
2193 ! *****ALGORITHM NOTES...
2194 ! AT INSTALLATIONS WHERE THE NL2SOL SYSTEM IS USED
2195 ! INTERACTIVELY, THIS DUMMY STOPX SHOULD BE REPLACED BY A
2196 ! FUNCTION THAT RETURNS .TRUE. IF AND ONLY IF THE INTERRUPT
2197 ! (BREAK) KEY HAS BEEN PRESSED SINCE THE LAST CALL ON STOPX.
2199 ! $$$ MODIFIED FOR USE AS THE TIMER ROUTINE.
2200 ! $$$ WHEN THE TIME LIMIT HAS BEEN
2201 ! $$$ REACHED STOPX IS SET TO .TRUE AND INITIATES (IN ITSUM)
2202 ! $$$ AND ORDERLY EXIT OUT OF SUMSL. IF ARRAYS IV AND V ARE
2203 ! $$$ SAVED, THE SUMSL ROUTINES CAN BE RESTARTED AT THE SAME
2204 ! $$$ POINT AT WHICH THEY WERE INTERRUPTED.
2206 ! ..................................................................
2208 ! include 'DIMENSIONS'
2211 ! include 'COMMON.IOUNITS'
2212 ! include 'COMMON.TIME1'
2214 ! include 'COMMON.INFO'
2217 !d print *,'Processor',MyID,' NF=',nf
2220 ! Finish if time is up.
2223 else if (mod(nf,100).eq.0) then
2224 ! Other processors might have finished. Check this every 100th function
2226 !d print *,'Processor ',MyID,' is checking STOP: nf=',nf
2227 call recv_stop_sig(Kwita)
2228 if (Kwita.eq.-1) then
2229 write (iout,'(a,i4,a,i5)') 'Processor',&
2230 MyID,' has received STOP signal in STOPX; NF=',nf
2231 write (*,'(a,i4,a,i5)') 'Processor',&
2232 MyID,' has received STOP signal in STOPX; NF=',nf
2244 !-----------------------------------------------------------------------------
2245 logical function ovrtim()
2247 ! include 'DIMENSIONS'
2248 ! include 'COMMON.IOUNITS'
2249 ! include 'COMMON.TIME1'
2250 !el real(kind=8) :: tcpu
2251 real(kind=8) :: curtim
2254 curtim = MPI_Wtime()-walltime
2258 ! curtim is the current time in seconds.
2259 ! write (iout,*) "curtim",curtim," timlim",timlim," safety",safety
2261 if (curtim .ge. timlim - safety) then
2262 write (iout,'(a,f10.2,a,f10.2,a,f10.2,a)') &
2263 "***************** Elapsed time (",curtim,&
2264 " s) is within the safety limit (",safety,&
2265 " s) of the allocated time (",timlim," s). Terminating."
2273 !elwrite (iout,*) "ovrtim",ovrtim
2276 !-----------------------------------------------------------------------------
2277 real(kind=8) function tcpu()
2279 ! include 'COMMON.TIME1'
2280 real(kind=8) :: seconds
2282 !***************************
2283 ! Next definition for EAGLE (ibm-es9000)
2284 real(kind=8) :: micseconds
2286 tcpu=cputime(micseconds,rcode)
2287 tcpu=(micseconds/1.0E6) - stime
2288 !***************************
2291 !***************************
2292 ! Next definitions for sun
2293 REAL(kind=8) :: ECPU,ETIME,ETCPU
2294 real(kind=8),dimension(2) :: tarray
2297 !***************************
2300 !***************************
2301 ! Next definitions for ksr
2302 ! this function uses the ksr timer ALL_SECONDS from the PMON library to
2303 ! return the elapsed time in seconds
2304 tcpu= all_seconds() - stime
2305 !***************************
2308 !***************************
2309 ! Next definitions for sgi
2310 real(kind=4) :: timar(2), etime
2311 seconds = etime(timar)
2312 !d print *,'seconds=',seconds,' stime=',stime
2315 tcpu=seconds - stime
2316 !***************************
2320 !***************************
2321 ! Next definitions for sgi
2322 real(kind=4) :: timar(2), etime
2323 seconds = etime(timar)
2324 !d print *,'seconds=',seconds,' stime=',stime
2327 tcpu=seconds - stime
2328 !***************************
2333 !***************************
2334 ! Next definitions for Cray
2336 ! curdat=curdat(1:9)
2337 ! call clock(curtim)
2338 ! curtim=curtim(1:8)
2341 !***************************
2344 !***************************
2345 ! Next definitions for RS6000
2346 integer(kind=4) :: i1,mclock
2348 tcpu = (i1+0.0D0)/100.0D0
2351 !***************************
2352 ! next definitions for windows NT Digital fortran
2353 real(kind=4) :: time_real
2354 call cpu_time(time_real)
2358 !***************************
2359 ! next definitions for windows NT Digital fortran
2360 real(kind=4) :: time_real
2361 call cpu_time(time_real)
2367 !-----------------------------------------------------------------------------
2369 subroutine dajczas(rntime,hrtime,mintime,sectime)
2371 ! include 'COMMON.IOUNITS'
2372 integer :: ihr,imn,isc
2373 real(kind=8) :: rntime,hrtime,mintime,sectime
2374 hrtime=rntime/3600.0D0
2376 mintime=aint((rntime-3600.0D0*hrtime)/60.0D0)
2377 sectime=aint((rntime-3600.0D0*hrtime-60.0D0*mintime)+0.5D0)
2378 if (sectime.eq.60.0D0) then
2380 mintime=mintime+1.0D0
2385 write (iout,328) ihr,imn,isc
2386 328 FORMAT(//'***** Computation time: ',I4 ,' hours ',I2 ,&
2387 ' minutes ', I2 ,' seconds *****')
2389 end subroutine dajczas
2390 !-----------------------------------------------------------------------------
2391 subroutine print_detailed_timing
2394 ! implicit real*8 (a-h,o-z)
2395 ! include 'DIMENSIONS'
2399 ! include 'COMMON.IOUNITS'
2400 ! include 'COMMON.TIME1'
2401 ! include 'COMMON.SETUP'
2402 real(kind=8) :: time1,time_barrier
2403 time_barrier = 0.0d0
2407 write (iout,'(80(1h=)/a/(80(1h=)))') &
2408 "Details of FG communication time"
2409 write (*,'(7(a40,1pe15.5/),40(1h-)/a40,1pe15.5/80(1h=))') &
2410 "BROADCAST:",time_bcast,"REDUCE:",time_reduce,&
2411 "GATHER:",time_gather,&
2412 "SCATTER:",time_scatter,"SENDRECV:",time_sendrecv,&
2413 "BARRIER ene",time_barrier_e,&
2414 "BARRIER grad",time_barrier_g,&
2416 time_bcast+time_reduce+time_gather+time_scatter+time_sendrecv
2417 write (*,*) fg_rank,myrank,&
2418 ': Total wall clock time',time1-walltime,' sec'
2419 write (*,*) "Processor",fg_rank,myrank,&
2420 ": BROADCAST time",time_bcast," REDUCE time",&
2421 time_reduce," GATHER time",time_gather," SCATTER time",&
2423 " SCATTER fmatmult",time_scatter_fmatmult,&
2424 " SCATTER ginvmult",time_scatter_ginvmult,&
2425 " SCATTER fmat",time_scatter_fmat,&
2426 " SCATTER ginv",time_scatter_ginv,&
2427 " SENDRECV",time_sendrecv,&
2428 " BARRIER ene",time_barrier_e,&
2429 " BARRIER GRAD",time_barrier_g,&
2430 " BCAST7",time_bcast7," BCASTC",time_bcastc,&
2431 " BCASTW",time_bcastw," ALLREDUCE",time_allreduce,&
2433 time_bcast+time_reduce+time_gather+time_scatter+ &
2434 time_sendrecv+time_barrier+time_bcastc
2436 write (*,*) "Processor",fg_rank,myrank," enecalc",time_enecalc
2437 write (*,*) "Processor",fg_rank,myrank," sumene",time_sumene
2438 write (*,*) "Processor",fg_rank,myrank," intfromcart",&
2440 write (*,*) "Processor",fg_rank,myrank," vecandderiv",&
2442 write (*,*) "Processor",fg_rank,myrank," setmatrices",&
2444 write (*,*) "Processor",fg_rank,myrank," ginvmult",&
2446 write (*,*) "Processor",fg_rank,myrank," fricmatmult",&
2448 write (*,*) "Processor",fg_rank,myrank," inttocart",&
2450 write (*,*) "Processor",fg_rank,myrank," sumgradient",&
2452 write (*,*) "Processor",fg_rank,myrank," intcartderiv",&
2454 if (fg_rank.eq.0) then
2455 write (*,*) "Processor",fg_rank,myrank," lagrangian",&
2457 write (*,*) "Processor",fg_rank,myrank," cartgrad",&
2461 end subroutine print_detailed_timing
2463 !-----------------------------------------------------------------------------
2464 !-----------------------------------------------------------------------------