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$ATTRIBUTES C :: proc_proc
101 ! include 'COMMON.IOUNITS'
102 ! include 'COMMON.CHAIN'
103 ! include 'COMMON.INTERACT'
104 ! include 'COMMON.GEO'
105 ! include 'COMMON.LOCAL'
106 ! include 'COMMON.TORSION'
107 ! include 'COMMON.FFIELD'
108 ! include 'COMMON.SBRIDGE'
109 ! include 'COMMON.MCM'
110 ! include 'COMMON.MINIM'
111 ! include 'COMMON.DERIV'
112 ! include 'COMMON.SPLITELE'
114 ! Common blocks from the diagonalization routines
115 !el integer :: IR,IW,IP,IJK,IPK,IDAF,NAV,IODA(400)
116 !el integer :: KDIAG,ICORFL,IXDR
117 !el COMMON /IOFILE/ IR,IW,IP,IJK,IPK,IDAF,NAV,IODA
118 !el COMMON /MACHSW/ KDIAG,ICORFL,IXDR
120 ! real*8 text1 /'initial_i'/
124 integer :: i,j,k,l,ichir1,ichir2,iblock,m,maxit
126 #if .not. defined(WHAM_RUN) && .not. defined(CLUSTER)
129 ! NaNQ initialization
133 idumm=proc_proc(rr,i)
134 #elif defined(WHAM_RUN)
143 allocate(MovTypID(-1:MaxMoveType+1))
144 MovTypID=(/'pool ','chain regrow ',&
145 'multi-bond ','phi ','theta ',&
146 'side chain ','total '/)
149 ! The following is just to define auxiliary variables used in angle conversion
152 pi=4.0D0*datan(1.0D0)
157 rad2deg=1.0D0/deg2rad
158 angmin=10.0D0*deg2rad
185 !rc for write_rmsbank1
187 !dr include secondary structure prediction bias
198 #if defined(WHAM_RUN) || defined(CLUSTER)
202 ! CSA I/O units (separated from others especially for Jooyoung)
213 icsa_bank_reminimized=38
216 !rc for ifc error 118
255 iiontran=403 ! this is parameter file for transition metals
256 #if defined(WHAM_RUN) || defined(CLUSTER)
258 ! setting the mpi variables for WHAM
265 ! Set default weights of the energy terms.
267 wsc=1.0D0 ! in wham: wlong=1.0D0
276 ! print '(a,$)','Inside initialize'
277 ! call memmon_print_usage()
311 ! athet(j,i,ichir1,ichir2)=0.0D0
312 ! bthet(j,i,ichir1,ichir2)=0.0D0
332 ! gaussc(l,k,j,i)=0.0D0
340 ! do i=-maxtor,maxtor
342 !c write (iout,*) "TU DOCHODZE",i,itortyp(i)
344 ! do j=-maxtor,maxtor
346 ! v1(k,j,i,iblock)=0.0D0
347 ! v2(k,j,i,iblock)=0.0D0
353 ! do i=-maxtor,maxtor
354 ! do j=-maxtor,maxtor
355 ! do k=-maxtor,maxtor
357 ! v1c(1,l,i,j,k,iblock)=0.0D0
358 ! v1s(1,l,i,j,k,iblock)=0.0D0
359 ! v1c(2,l,i,j,k,iblock)=0.0D0
360 ! v1s(2,l,i,j,k,iblock)=0.0D0
364 ! v2c(m,l,i,j,k,iblock)=0.0D0
365 ! v2s(m,l,i,j,k,iblock)=0.0D0
377 ! Initialize the bridge arrays
396 ! Initialize variables used in minimization.
405 ! Initialize the variables responsible for the mode of gradient storage.
411 allocate(iww(max_eneW))
414 if (print_order(i).eq.j) then
415 iww(print_order(i))=j
423 #if defined(WHAM_RUN) || defined(CLUSTER)
426 ! allocate(ww0(max_eneW))
427 ! ww0 = reshape((/1.0d0,1.0d0,1.0d0,1.0d0,1.0d0,1.0d0,1.0d0,1.0d0,&
428 ! 1.0d0,1.0d0,1.0d0,1.0d0,1.0d0,1.0d0,1.0d0,1.0d0,0.4d0,1.0d0,&
429 ! 1.0d0,0.0d0,0.0/), shape(ww0))
432 ! Set timers and counters for the respective routines
452 ! Initialize constants used to split the energy into long- and short-range
458 nprint_ene=nprint_ene-1
461 end subroutine initialize
462 !-----------------------------------------------------------------------------
463 subroutine init_int_table
465 use geometry, only:int_bounds1
468 ! implicit real*8 (a-h,o-z)
469 ! include 'DIMENSIONS'
472 integer,dimension(15) :: blocklengths,displs
474 ! include 'COMMON.CONTROL'
475 ! include 'COMMON.SETUP'
476 ! include 'COMMON.CHAIN'
477 ! include 'COMMON.INTERACT'
478 ! include 'COMMON.LOCAL'
479 ! include 'COMMON.SBRIDGE'
480 ! include 'COMMON.TORCNSTR'
481 ! include 'COMMON.IOUNITS'
482 ! include 'COMMON.DERIV'
483 ! include 'COMMON.CONTACTS'
484 !el integer,dimension(0:nfgtasks) :: iturn3_start_all,iturn3_end_all,&
485 !el iturn4_start_all,iturn4_end_all,iatel_s_all,iatel_e_all !(0:max_fg_procs)
486 !el integer,dimension(nres,0:nfgtasks) :: ielstart_all,&
487 !el ielend_all !(maxres,0:max_fg_procs-1)
488 !el integer,dimension(0:nfgtasks-1) :: ntask_cont_from_all,&
489 !el ntask_cont_to_all !(0:max_fg_procs-1),
490 !el integer,dimension(0:nfgtasks-1,0:nfgtasks-1) :: itask_cont_from_all,&
491 !el itask_cont_to_all !(0:max_fg_procs-1,0:max_fg_procs-1)
493 !el common /przechowalnia/ iturn3_start_all,iturn3_end_all,&
494 !el iturn4_start_all,iturn4_end_all,iatel_s_all,iatel_e_all,&
495 !el ielstart_all,ielend_all,ntask_cont_from_all,itask_cont_from_all,&
496 !el ntask_cont_to_all,itask_cont_to_all
498 integer :: FG_GROUP,CONT_FROM_GROUP,CONT_TO_GROUP
499 logical :: scheck,lprint,flag
502 integer :: ind_scint=0,ind_scint_old,ii,jj,i,j,iint,itmp
503 integer :: ind_scint_nucl=0
505 integer :: my_sc_int(0:nfgtasks-1),my_ele_int(0:nfgtasks-1)
506 integer :: my_sc_intt(0:nfgtasks),my_ele_intt(0:nfgtasks)
507 integer :: n_sc_int_tot,my_sc_inde,my_sc_inds,ind_sctint,npept
508 integer :: n_sc_int_tot_nucl,my_sc_inde_nucl,my_sc_inds_nucl, &
509 ind_sctint_nucl,npept_nucl
511 integer :: nele_int_tot,my_ele_inds,my_ele_inde,ind_eleint_old,&
512 ind_eleint,ijunk,nele_int_tot_vdw,my_ele_inds_vdw,&
513 my_ele_inde_vdw,ind_eleint_vdw,ind_eleint_vdw_old,&
514 nscp_int_tot,my_scp_inds,my_scp_inde,ind_scpint,&
515 ind_scpint_old,nsumgrad,nlen,ngrad_start,ngrad_end,&
516 ierror,k,ierr,iaux,ncheck_to,ncheck_from,ind_typ,&
517 ichunk,int_index_old,ibra
518 integer :: nele_int_tot_nucl,my_ele_inds_nucl,my_ele_inde_nucl,&
519 ind_eleint_old_nucl,ind_eleint_nucl,nele_int_tot_vdw_nucl,&
520 my_ele_inds_vdw_nucl,my_ele_inde_vdw_nucl,ind_eleint_vdw_nucl,&
521 ind_eleint_vdw_old_nucl,nscp_int_tot_nucl,my_scp_inds_nucl,&
522 my_scp_inde_nucl,ind_scpint_nucl,ind_scpint_old_nucl,impishi
523 integer,dimension(nres,nres) :: remmat
524 ! integer,dimension(5) :: nct_molec,nnt_molec
525 !el allocate(itask_cont_from(0:nfgtasks-1)) !(0:max_fg_procs-1)
526 !el allocate(itask_cont_to(0:nfgtasks-1)) !(0:max_fg_procs-1)
528 !... Determine the numbers of start and end SC-SC interaction
529 !... to deal with by current processor.
530 !write (iout,*) '******INIT_INT_TABLE nres=',nres,' nnt=',nnt,' nct=',nct
532 itask_cont_from(i)=fg_rank
533 itask_cont_to(i)=fg_rank
538 if (nres_molec(i).eq.0) cycle
539 itmp=itmp+nres_molec(i)
540 if (itype(itmp,i).eq.ntyp1_molec(i)) then
546 ! nct_molec(1)=nres_molec(1)-1
549 itmp=itmp+nres_molec(i-1)
550 if (itype(itmp+1,i).eq.ntyp1_molec(i)) then
556 print *,"nres_molec",nres_molec(:)
557 print *,"nnt_molec",nnt_molec(:)
558 print *,"nct_molec",nct_molec(:)
561 write (iout,*)'INIT_INT_TABLE nres=',nres,' nnt=',nnt,' nct=',nct
562 n_sc_int_tot=(nct_molec(1)-nnt+1)*(nct_molec(1)-nnt)/2-nss
563 call int_bounds(n_sc_int_tot,my_sc_inds,my_sc_inde)
564 !write (iout,*) 'INIT_INT_TABLE nres=',nres,' nnt=',nnt,' nct=',nct
566 write (iout,*) 'Processor',fg_rank,' CG group',kolor,&
567 ' absolute rank',MyRank,&
568 ' n_sc_int_tot',n_sc_int_tot,' my_sc_inds=',my_sc_inds,&
569 ' my_sc_inde',my_sc_inde
574 !el common /przechowalnia/
575 allocate(iturn3_start_all(0:nfgtasks))
576 allocate(iturn3_end_all(0:nfgtasks))
577 allocate(iturn4_start_all(0:nfgtasks))
578 allocate(iturn4_end_all(0:nfgtasks))
579 allocate(iatel_s_all(0:nfgtasks))
580 allocate(iatel_e_all(0:nfgtasks))
581 allocate(ielstart_all(nres,0:nfgtasks-1))
582 allocate(ielend_all(nres,0:nfgtasks-1))
584 allocate(ntask_cont_from_all(0:nfgtasks-1))
585 allocate(ntask_cont_to_all(0:nfgtasks-1))
586 allocate(itask_cont_from_all(0:nfgtasks-1,0:nfgtasks-1))
587 allocate(itask_cont_to_all(0:nfgtasks-1,0:nfgtasks-1))
590 print *,"NCT",nct_molec(1),nct
591 do i=1,nres !el !maxres
605 !d write (iout,*) 'ns=',ns,' nss=',nss,' ihpb,jhpb',
606 !d & (ihpb(i),jhpb(i),i=1,nss)
607 ! print *,nnt,nct_molec(1)
608 do i=nnt,nct_molec(1)-1
613 if (ihpb(ii).eq.i+nres) then
620 ! print *,'i=',i,' scheck=',scheck,' jj=',jj
621 !d write (iout,*) 'i=',i,' scheck=',scheck,' jj=',jj
625 ! write (iout,*) 'jj=i+1'
626 call int_partition(ind_scint,my_sc_inds,my_sc_inde,i,&
627 iatsc_s,iatsc_e,i+2,nct_molec(1),nint_gr(i),istart(i,1),iend(i,1),*12)
633 else if (jj.eq.nct_molec(1)) then
635 ! write (iout,*) 'jj=nct'
636 call int_partition(ind_scint,my_sc_inds,my_sc_inde,i,&
637 iatsc_s,iatsc_e,i+1,nct_molec(1)-1,nint_gr(i),istart(i,1),iend(i,1),*12)
641 iend(i,1)=nct_molecule(1)-1
645 call int_partition(ind_scint,my_sc_inds,my_sc_inde,i,&
646 iatsc_s,iatsc_e,i+1,jj-1,nint_gr(i),istart(i,1),iend(i,1),*12)
648 call int_partition(ind_scint,my_sc_inds,my_sc_inde,i,&
649 iatsc_s,iatsc_e,jj+1,nct_molec(1),nint_gr(i),istart(i,ii),iend(i,ii),*12)
656 iend(i,2)=nct_molec(1)
661 ! print *,"i for EVDW",iatsc_s,iatsc_e,istart(i,1),iend(i,1),&
662 ! i+1,nct_molec(1),nint_gr(i),ind_scint,my_sc_inds,my_sc_inde,i
663 call int_partition(ind_scint,my_sc_inds,my_sc_inde,i,&
664 iatsc_s,iatsc_e,i+1,nct_molec(1),nint_gr(i), &
665 istart(i,1),iend(i,1),*12)
666 ! print *,"i for EVDW",iatsc_s,iatsc_e,istart(i,1),iend(i,1)
670 iend(i,1)=nct_molec(1)
671 ind_scint=ind_scint+nct_molec(1)-i
675 ind_scint_old=ind_scint
679 ! print *,"i for EVDW",iatsc_s,iatsc_e,istart(i,1),iend(i,1)
685 if (iatsc_s.eq.0) iatsc_s=1
686 !----------------- scaling for nucleic acid GB
687 n_sc_int_tot_nucl=(nct_molec(2)-nnt_molec(2)+1)*(nct_molec(2)-nnt_molec(2))/2
688 call int_bounds(n_sc_int_tot_nucl,my_sc_inds_nucl,my_sc_inde_nucl)
689 !write (iout,*) 'INIT_INT_TABLE nres=',nres,' nnt=',nnt,' nct=',nct
691 write (iout,*) 'Processor',fg_rank,' CG group',kolor,&
692 ' absolute rank',MyRank,&
693 ' n_sc_int_tot',n_sc_int_tot_nucl,' my_sc_inds=',my_sc_inds_nucl,&
694 ' my_sc_inde',my_sc_inde_nucl
698 do i=1,nres !el !maxres
706 iscpstart_nucl(i,j)=0
710 do i=nnt_molec(2),nct_molec(2)-1
712 call int_partition(ind_scint_nucl,my_sc_inds_nucl,my_sc_inde_nucl,i,&
713 iatsc_s_nucl,iatsc_e_nucl,i+1,nct_molec(2),nint_gr_nucl(i), &
714 istart_nucl(i,1),iend_nucl(i,1),*112)
715 print *,istart_nucl(i,1)
718 if (iatsc_s_nucl.eq.0) iatsc_s_nucl=1
719 print *,"tu mam",iatsc_s_nucl,iatsc_e_nucl
722 if (lprint) write (*,*) 'Processor',fg_rank,' CG Group',kolor,&
723 ' absolute rank',myrank,' iatsc_s=',iatsc_s,' iatsc_e=',iatsc_e
727 write (iout,'(a)') 'Interaction array:'
729 write (iout,'(i3,2(2x,2i3))') &
730 i,(istart(i,iint),iend(i,iint),iint=1,nint_gr(i))
734 write (iout,'(a)') 'Interaction array2:'
735 do i=iatsc_s_nucl,iatsc_e_nucl
736 write (iout,'(i3,2(2x,2i4))') &
737 i,(istart_nucl(i,iint),iend_nucl(i,iint),iint=1,nint_gr_nucl(i))
740 ispp=4 !?? wham ispp=2
742 ! Now partition the electrostatic-interaction array
743 if (nres_molec(1).eq.0) then
745 elseif (itype(nres_molec(1),1).eq.ntyp1_molec(1)) then
746 npept=nres_molec(1)-nnt-1
748 npept=nres_molec(1)-nnt
750 nele_int_tot=(npept-ispp)*(npept-ispp+1)/2
751 call int_bounds(nele_int_tot,my_ele_inds,my_ele_inde)
753 write (*,*) 'Processor',fg_rank,' CG group',kolor,&
754 ' absolute rank',MyRank,&
755 ' nele_int_tot',nele_int_tot,' my_ele_inds=',my_ele_inds,&
756 ' my_ele_inde',my_ele_inde
761 ! if (itype(nres_molec(1),1).eq.ntyp1_molec(1)) then
762 ! nct_molec(1)=nres_molec(1)-1
764 ! nct_molec(1)=nres_molec(1)
766 ! print *,"nct",nct,nct_molec(1),itype(nres_molec(1),1),ntyp_molec(1)
767 do i=nnt,nct_molec(1)-3
769 call int_partition(ind_eleint,my_ele_inds,my_ele_inde,i,&
770 iatel_s,iatel_e,i+ispp,nct_molec(1)-1,ijunk,ielstart(i),ielend(i),*13)
773 if (iatel_s.eq.0) iatel_s=1
774 !----------now nucleic acid
775 ! if (itype(nres_molec(2),2).eq.ntyp1_molec(2)) then
776 npept_nucl=nct_molec(2)-nnt_molec(2)
778 ! npept_nucl=nct_molec(2)-nnt_molec(2)
780 nele_int_tot_nucl=(npept_nucl-ispp)*(npept_nucl-ispp+1)/2
781 call int_bounds(nele_int_tot_nucl,my_ele_inds_nucl,my_ele_inde_nucl)
783 write (*,*) 'Processor',fg_rank,' CG group',kolor,&
784 ' absolute rank',MyRank,&
785 ' nele_int_tot',nele_int_tot,' my_ele_inds=',my_ele_inds,&
786 ' my_ele_inde',my_ele_inde
790 ind_eleint_old_nucl=0
791 ! if (itype(nres_molec(1),1).eq.ntyp1_molec(1)) then
792 ! nct_molec(1)=nres_molec(1)-1
794 ! nct_molec(1)=nres_molec(1)
796 ! print *,"nct",nct,nct_molec(1),itype(nres_molec(1),1),ntyp_molec(1)
797 do i=nnt_molec(2),nct_molec(2)-3
799 call int_partition(ind_eleint_nucl,my_ele_inds_nucl,my_ele_inde_nucl,i,&
800 iatel_s_nucl,iatel_e_nucl,i+ispp,nct_molec(2)-1,&
801 ijunk,ielstart_nucl(i),ielend_nucl(i),*113)
804 if (iatel_s_nucl.eq.0) iatel_s_nucl=1
806 nele_int_tot_vdw=(npept-2)*(npept-2+1)/2
807 ! write (iout,*) "nele_int_tot_vdw",nele_int_tot_vdw
808 call int_bounds(nele_int_tot_vdw,my_ele_inds_vdw,my_ele_inde_vdw)
809 ! write (iout,*) "my_ele_inds_vdw",my_ele_inds_vdw,
810 ! & " my_ele_inde_vdw",my_ele_inde_vdw
815 do i=nnt,nct_molec(1)-3
817 call int_partition(ind_eleint_vdw,my_ele_inds_vdw,&
819 iatel_s_vdw,iatel_e_vdw,i+2,nct_molec(1)-1,ijunk,ielstart_vdw(i),&
821 ! write (iout,*) i," ielstart_vdw",ielstart_vdw(i),
822 ! & " ielend_vdw",ielend_vdw(i)
824 if (iatel_s_vdw.eq.0) iatel_s_vdw=1
826 if (iatel_s.eq.0) iatel_s=1
827 if (iatel_s_vdw.eq.0) iatel_s_vdw=1
828 nele_int_tot_vdw_nucl=(npept_nucl-2)*(npept_nucl-2+1)/2
829 ! write (iout,*) "nele_int_tot_vdw",nele_int_tot_vdw
830 call int_bounds(nele_int_tot_vdw_nucl,my_ele_inds_vdw_nucl,&
831 my_ele_inde_vdw_nucl)
832 ! write (iout,*) "my_ele_inds_vdw",my_ele_inds_vdw,
833 ! & " my_ele_inde_vdw",my_ele_inde_vdw
834 ind_eleint_vdw_nucl=0
835 ind_eleint_vdw_old_nucl=0
838 do i=nnt_molec(2),nct_molec(2)-3
840 call int_partition(ind_eleint_vdw_nucl,my_ele_inds_vdw_nucl,&
841 my_ele_inde_vdw_nucl,i,&
842 iatel_s_vdw_nucl,iatel_e_vdw_nucl,i+2,nct_molec(2)-1,&
843 ijunk,ielstart_vdw_nucl(i),&
845 ! write (iout,*) i," ielstart_vdw",ielstart_vdw(i),
846 ! & " ielend_vdw",ielend_vdw(i)
848 if (iatel_s_vdw.eq.0) iatel_s_vdw_nucl=1
853 iatel_e=nct_molec(1)-5 ! ?? wham iatel_e=nct-3
855 ielstart(i)=i+4 ! ?? wham +2
856 ielend(i)=nct_molec(1)-1
859 iatel_e_vdw=nct_molec(1)-3
860 do i=iatel_s_vdw,iatel_e_vdw
862 ielend_vdw(i)=nct_molec(1)-1
866 write (*,'(a)') 'Processor',fg_rank,' CG group',kolor,&
867 ' absolute rank',MyRank
868 write (iout,*) 'Electrostatic interaction array:'
870 write (iout,'(i3,2(2x,2i3))') i,ielstart(i),ielend(i)
876 ! Partition the SC-p interaction array
878 nscp_int_tot=(npept-iscp+1)*(npept-iscp+1)
879 call int_bounds(nscp_int_tot,my_scp_inds,my_scp_inde)
880 if (lprint) write (iout,*) 'Processor',fg_rank,' CG group',kolor,&
881 ' absolute rank',myrank,&
882 ' nscp_int_tot',nscp_int_tot,' my_scp_inds=',my_scp_inds,&
883 ' my_scp_inde',my_scp_inde
888 do i=nnt,nct_molec(1)-1
889 if (i.lt.nnt+iscp) then
890 !d write (iout,*) 'i.le.nnt+iscp'
891 call int_partition(ind_scpint,my_scp_inds,my_scp_inde,i,&
892 iatscp_s,iatscp_e,i+iscp,nct_molec(1),nscp_gr(i),iscpstart(i,1),&
894 else if (i.gt.nct-iscp) then
895 !d write (iout,*) 'i.gt.nct-iscp'
896 call int_partition(ind_scpint,my_scp_inds,my_scp_inde,i,&
897 iatscp_s,iatscp_e,nnt,i-iscp,nscp_gr(i),iscpstart(i,1),&
900 call int_partition(ind_scpint,my_scp_inds,my_scp_inde,i,&
901 iatscp_s,iatscp_e,nnt,i-iscp,nscp_gr(i),iscpstart(i,1),&
904 call int_partition(ind_scpint,my_scp_inds,my_scp_inde,i,&
905 iatscp_s,iatscp_e,i+iscp,nct_molec(1),nscp_gr(i),iscpstart(i,ii),&
910 print *,"before inloop3",iatscp_s,iatscp_e,iscp_nucl
911 nscp_int_tot_nucl=(npept_nucl-iscp_nucl+1)*(npept_nucl-iscp_nucl+1)
912 call int_bounds(nscp_int_tot_nucl,my_scp_inds_nucl,my_scp_inde_nucl)
913 if (lprint) write (iout,*) 'Processor',fg_rank,' CG group',kolor,&
914 ' absolute rank',myrank,&
915 ' nscp_int_tot',nscp_int_tot_nucl,' my_scp_inds=',my_scp_inds_nucl,&
916 ' my_scp_inde',my_scp_inde_nucl
917 print *,"nscp_int_tot_nucl",nscp_int_tot_nucl,my_scp_inds_nucl,my_scp_inde_nucl
921 ind_scpint_old_nucl=0
922 do i=nnt_molec(2),nct_molec(2)-1
923 print *,"inloop3",i,nnt_molec(2)+iscp,nct_molec(2)-iscp
924 if (i.lt.nnt_molec(2)+iscp) then
925 !d write (iout,*) 'i.le.nnt+iscp'
926 call int_partition(ind_scpint_nucl,my_scp_inds_nucl,&
927 my_scp_inde_nucl,i,iatscp_s_nucl,iatscp_e_nucl,i+iscp,&
928 nct_molec(2),nscp_gr_nucl(i),iscpstart_nucl(i,1),&
929 iscpend_nucl(i,1),*114)
930 else if (i.gt.nct_molec(2)-iscp) then
931 !d write (iout,*) 'i.gt.nct-iscp'
932 call int_partition(ind_scpint_nucl,my_scp_inds_nucl,&
934 iatscp_s_nucl,iatscp_e_nucl,nnt_molec(2),i-iscp,nscp_gr_nucl(i),&
935 iscpstart_nucl(i,1),&
936 iscpend_nucl(i,1),*114)
938 call int_partition(ind_scpint_nucl,my_scp_inds_nucl,&
939 my_scp_inde_nucl,i,iatscp_s_nucl,iatscp_e_nucl,nnt_molec(2),&
940 i-iscp,nscp_gr_nucl(i),iscpstart_nucl(i,1),&
941 iscpend_nucl(i,1),*114)
943 call int_partition(ind_scpint_nucl,my_scp_inds_nucl,&
944 my_scp_inde_nucl,i,iatscp_s_nucl,iatscp_e_nucl,i+iscp,&
945 nct_molec(2),nscp_gr_nucl(i),iscpstart_nucl(i,ii),&
946 iscpend_nucl(i,ii),*114)
950 print *, "after inloop3",iatscp_s_nucl,iatscp_e_nucl
951 if (iatscp_s_nucl.eq.0) iatscp_s_nucl=1
954 iatscp_e=nct_molec(1)-1
955 do i=nnt,nct_molec(1)-1
956 if (i.lt.nnt+iscp) then
958 iscpstart(i,1)=i+iscp
959 iscpend(i,1)=nct_molec(1)
960 elseif (i.gt.nct-iscp) then
968 iscpstart(i,2)=i+iscp
969 iscpend(i,2)=nct_molec(1)
973 if (iatscp_s.eq.0) iatscp_s=1
975 write (iout,'(a)') 'SC-p interaction array:'
976 do i=iatscp_s,iatscp_e
977 write (iout,'(i3,2(2x,2i3))') &
978 i,(iscpstart(i,j),iscpend(i,j),j=1,nscp_gr(i))
981 ! Partition local interactions
983 call int_bounds(nres_molec(1)-2,loc_start,loc_end)
984 loc_start=loc_start+1
986 call int_bounds(nres_molec(2)-2,loc_start_nucl,loc_end_nucl)
987 loc_start_nucl=loc_start_nucl+1+nres_molec(1)
988 loc_end_nucl=loc_end_nucl+1+nres_molec(1)
989 call int_bounds(nres_molec(1)-2,ithet_start,ithet_end)
990 ithet_start=ithet_start+2
991 ithet_end=ithet_end+2
992 call int_bounds(nres_molec(2)-2,ithet_nucl_start,ithet_nucl_end)
993 ithet_nucl_start=ithet_nucl_start+2+nres_molec(1)
994 ithet_nucl_end=ithet_nucl_end+2+nres_molec(1)
995 call int_bounds(nct_molec(1)-nnt-2,iturn3_start,iturn3_end)
996 iturn3_start=iturn3_start+nnt
997 iphi_start=iturn3_start+2
998 iturn3_end=iturn3_end+nnt
999 iphi_end=iturn3_end+2
1000 iturn3_start=iturn3_start-1
1001 if (iturn3_start.eq.0) iturn3_start=1
1002 iturn3_end=iturn3_end-1
1003 call int_bounds(nct_molec(2)-nnt_molec(2)-2,iphi_nucl_start,iphi_nucl_end)
1004 iphi_nucl_start=iphi_nucl_start+nnt_molec(2)+2
1005 iphi_nucl_end=iphi_nucl_end+nnt_molec(2)+2
1006 print *,"KURDE",iphi_nucl_start,iphi_nucl_end
1007 call int_bounds(nres_molec(1)-3,itau_start,itau_end)
1008 itau_start=itau_start+3
1010 call int_bounds(nres_molec(1)-3,iphi1_start,iphi1_end)
1011 iphi1_start=iphi1_start+3
1012 iphi1_end=iphi1_end+3
1013 call int_bounds(nct_molec(1)-nnt-3,iturn4_start,iturn4_end)
1014 iturn4_start=iturn4_start+nnt
1015 iphid_start=iturn4_start+2
1016 iturn4_end=iturn4_end+nnt
1017 iphid_end=iturn4_end+2
1018 iturn4_start=iturn4_start-1
1019 iturn4_end=iturn4_end-1
1020 if (iturn4_start.eq.0) iturn4_start=1
1021 ! print *,"TUTUTU",nres_molec(1),nres
1022 call int_bounds(nres_molec(1)-2,ibond_start,ibond_end)
1023 ibond_start=ibond_start+1
1024 ibond_end=ibond_end+1
1025 ! print *,ibond_start,ibond_end
1026 call int_bounds(nct_molec(1)-nnt,ibondp_start,ibondp_end)
1027 ibondp_start=ibondp_start+nnt
1028 ibondp_end=ibondp_end+nnt
1029 call int_bounds(nres_molec(2)-2,ibond_nucl_start,ibond_nucl_end)
1030 ibond_nucl_start=ibond_nucl_start+nnt_molec(2)-1
1031 ibond_nucl_end=ibond_nucl_end+nnt_molec(2)-1
1032 print *,"NUCLibond",ibond_nucl_start,ibond_nucl_end
1033 if (nres_molec(2).ne.0) then
1034 print *, "before devision",nnt_molec(2),nct_molec(2)-nnt_molec(2)
1035 call int_bounds(nres_molec(2)-1,ibondp_nucl_start,ibondp_nucl_end)
1036 ibondp_nucl_start=ibondp_nucl_start+nnt_molec(2)-1
1037 ibondp_nucl_end=ibondp_nucl_end+nnt_molec(2)-1
1042 print *,"NUCLibond2",ibondp_nucl_start,ibondp_nucl_end
1045 call int_bounds1(nres_molec(1)-1,ivec_start,ivec_end)
1046 ! print *,"Processor",myrank,fg_rank,fg_rank1,
1047 ! & " ivec_start",ivec_start," ivec_end",ivec_end
1048 iset_start=loc_start+2
1050 call int_bounds(nres_molec(1),ilip_start,ilip_end)
1051 ilip_start=ilip_start
1053 call int_bounds(nres_molec(1)-1,itube_start,itube_end)
1054 itube_start=itube_start
1056 if (ndih_constr.eq.0) then
1060 call int_bounds(ndih_constr,idihconstr_start,idihconstr_end)
1062 if (ntheta_constr.eq.0) then
1063 ithetaconstr_start=1
1067 (ntheta_constr,ithetaconstr_start,ithetaconstr_end)
1069 ! HERE MAKING LISTS FOR MARTINI
1072 itmp=itmp+nres_molec(i)
1075 ! call int_bounds(nres_molec(4)-1,ilipbond_start,ilipbond_end)
1076 ilipbond_start=1+itmp
1077 ilipbond_end=nres_molec(4)-1+itmp
1079 ! call int_bounds(nres_molec(4)-2,ilipang_start,ilipang_end)
1080 ilipang_start=2+itmp
1081 ilipang_end=itmp+nres_molec(4)-1
1082 ! create LJ LIST MAXIMUM
1083 ! Eliminate branching from list
1085 do i=1+itmp,nres_molec(4)-1+itmp
1086 if (itype(i,4).eq.12) ibra=i
1087 if (itype(i,4).eq.ntyp1_molec(4)-1) then
1088 ! remmat(ibra-1,i+1)=1
1090 ! remmat(ibra+1,i+1)=1
1094 allocate (mlipljlisti(nres_molec(4)*nres_molec(4)/2))
1095 allocate (mlipljlistj(nres_molec(4)*nres_molec(4)/2))
1096 do i=1+itmp,nres_molec(4)-1+itmp
1097 do j=i+2,nres_molec(4)+itmp
1098 if ((itype(i,4).le.ntyp_molec(4)).and.(itype(j,4).le.ntyp_molec(4))&
1099 .and.(remmat(i,j).eq.0)) then
1100 maxljliplist=maxljliplist+1
1101 mlipljlisti(maxljliplist)=i
1102 mlipljlistj(maxljliplist)=j
1103 if (energy_dec) print *,i,j,remmat(i,j),"lj lip list"
1107 ! split the bound of the list
1108 call int_bounds(maxljliplist,iliplj_start,iliplj_end)
1109 iliplj_start=iliplj_start
1110 iliplj_end=iliplj_end
1111 ! now the electrostatic list
1113 allocate (mlipeleclisti(nres_molec(4)*nres_molec(4)/2))
1114 allocate (mlipeleclistj(nres_molec(4)*nres_molec(4)/2))
1115 do i=1+itmp,nres_molec(4)-1+itmp
1116 do j=i+2,nres_molec(4)+itmp
1117 if ((itype(i,4).le.4).and.(itype(j,4).le.4)) then
1118 maxelecliplist=maxelecliplist+1
1119 mlipeleclisti(maxelecliplist)=i
1120 mlipeleclistj(maxelecliplist)=j
1124 call int_bounds(maxelecliplist,ilip_elec_start,ilipelec_end)
1125 ilip_elec_start=ilip_elec_start
1126 ilipelec_end=ilipelec_end
1127 ! nsumgrad=(nres-nnt)*(nres-nnt+1)/2
1129 nsumgrad=(nres-nnt)*(nres-nnt+1)/2
1131 call int_bounds(nsumgrad,ngrad_start,ngrad_end)
1132 igrad_start=((2*nlen+1) &
1133 -sqrt(float((2*nlen-1)**2-8*(ngrad_start-1))))/2
1134 igrad_end=((2*nlen+1) &
1135 -sqrt(float((2*nlen-1)**2-8*(ngrad_end-1))))/2
1136 !el allocate(jgrad_start(igrad_start:igrad_end))
1137 !el allocate(jgrad_end(igrad_start:igrad_end)) !(maxres)
1138 jgrad_start(igrad_start)= &
1139 ngrad_start-(2*nlen-igrad_start)*(igrad_start-1)/2 &
1141 jgrad_end(igrad_start)=nres
1142 if (igrad_end.gt.igrad_start) jgrad_start(igrad_end)=igrad_end+1
1143 jgrad_end(igrad_end)=ngrad_end-(2*nlen-igrad_end)*(igrad_end-1)/2 &
1145 do i=igrad_start+1,igrad_end-1
1150 write (*,*) 'Processor:',fg_rank,' CG group',kolor,&
1151 ' absolute rank',myrank,&
1152 ' loc_start',loc_start,' loc_end',loc_end,&
1153 ' ithet_start',ithet_start,' ithet_end',ithet_end,&
1154 ' iphi_start',iphi_start,' iphi_end',iphi_end,&
1155 ' iphid_start',iphid_start,' iphid_end',iphid_end,&
1156 ' ibond_start',ibond_start,' ibond_end',ibond_end,&
1157 ' ibondp_start',ibondp_start,' ibondp_end',ibondp_end,&
1158 ' iturn3_start',iturn3_start,' iturn3_end',iturn3_end,&
1159 ' iturn4_start',iturn4_start,' iturn4_end',iturn4_end,&
1160 ' ivec_start',ivec_start,' ivec_end',ivec_end,&
1161 ' iset_start',iset_start,' iset_end',iset_end,&
1162 ' idihconstr_start',idihconstr_start,' idihconstr_end',&
1164 write (*,*) 'Processor:',fg_rank,myrank,' igrad_start',&
1165 igrad_start,' igrad_end',igrad_end,' ngrad_start',ngrad_start,&
1166 ' ngrad_end',ngrad_end
1167 ! do i=igrad_start,igrad_end
1168 ! write(*,*) 'Processor:',fg_rank,myrank,i,&
1169 ! jgrad_start(i),jgrad_end(i)
1172 if (nfgtasks.gt.1) then
1173 call MPI_Allgather(ivec_start,1,MPI_INTEGER,ivec_displ(0),1,&
1174 MPI_INTEGER,FG_COMM1,IERROR)
1175 iaux=ivec_end-ivec_start+1
1176 call MPI_Allgather(iaux,1,MPI_INTEGER,ivec_count(0),1,&
1177 MPI_INTEGER,FG_COMM1,IERROR)
1178 call MPI_Allgather(iset_start-2,1,MPI_INTEGER,iset_displ(0),1,&
1179 MPI_INTEGER,FG_COMM,IERROR)
1180 iaux=iset_end-iset_start+1
1181 call MPI_Allgather(iaux,1,MPI_INTEGER,iset_count(0),1,&
1182 MPI_INTEGER,FG_COMM,IERROR)
1183 call MPI_Allgather(ibond_start,1,MPI_INTEGER,ibond_displ(0),1,&
1184 MPI_INTEGER,FG_COMM,IERROR)
1185 iaux=ibond_end-ibond_start+1
1186 call MPI_Allgather(iaux,1,MPI_INTEGER,ibond_count(0),1,&
1187 MPI_INTEGER,FG_COMM,IERROR)
1188 call MPI_Allgather(ithet_start,1,MPI_INTEGER,ithet_displ(0),1,&
1189 MPI_INTEGER,FG_COMM,IERROR)
1190 iaux=ithet_end-ithet_start+1
1191 call MPI_Allgather(iaux,1,MPI_INTEGER,ithet_count(0),1,&
1192 MPI_INTEGER,FG_COMM,IERROR)
1193 call MPI_Allgather(iphi_start,1,MPI_INTEGER,iphi_displ(0),1,&
1194 MPI_INTEGER,FG_COMM,IERROR)
1195 iaux=iphi_end-iphi_start+1
1196 call MPI_Allgather(iaux,1,MPI_INTEGER,iphi_count(0),1,&
1197 MPI_INTEGER,FG_COMM,IERROR)
1198 call MPI_Allgather(iphi1_start,1,MPI_INTEGER,iphi1_displ(0),1,&
1199 MPI_INTEGER,FG_COMM,IERROR)
1200 iaux=iphi1_end-iphi1_start+1
1201 call MPI_Allgather(iaux,1,MPI_INTEGER,iphi1_count(0),1,&
1202 MPI_INTEGER,FG_COMM,IERROR)
1209 call MPI_Allgather(iturn3_start,1,MPI_INTEGER,&
1210 iturn3_start_all(0),1,MPI_INTEGER,FG_COMM,IERROR)
1211 call MPI_Allgather(iturn4_start,1,MPI_INTEGER,&
1212 iturn4_start_all(0),1,MPI_INTEGER,FG_COMM,IERROR)
1213 call MPI_Allgather(iturn3_end,1,MPI_INTEGER,&
1214 iturn3_end_all(0),1,MPI_INTEGER,FG_COMM,IERROR)
1215 call MPI_Allgather(iturn4_end,1,MPI_INTEGER,&
1216 iturn4_end_all(0),1,MPI_INTEGER,FG_COMM,IERROR)
1217 call MPI_Allgather(iatel_s,1,MPI_INTEGER,&
1218 iatel_s_all(0),1,MPI_INTEGER,FG_COMM,IERROR)
1219 call MPI_Allgather(iatel_e,1,MPI_INTEGER,&
1220 iatel_e_all(0),1,MPI_INTEGER,FG_COMM,IERROR)
1221 call MPI_Allgather(ielstart(1),nres,MPI_INTEGER,&
1222 ielstart_all(1,0),nres,MPI_INTEGER,FG_COMM,IERROR)
1223 call MPI_Allgather(ielend(1),nres,MPI_INTEGER,&
1224 ielend_all(1,0),nres,MPI_INTEGER,FG_COMM,IERROR)
1226 write (iout,*) "iatel_s_all",(iatel_s_all(i),i=0,nfgtasks)
1227 write (iout,*) "iatel_e_all",(iatel_e_all(i),i=0,nfgtasks)
1228 write (iout,*) "iturn3_start_all",&
1229 (iturn3_start_all(i),i=0,nfgtasks-1)
1230 write (iout,*) "iturn3_end_all",&
1231 (iturn3_end_all(i),i=0,nfgtasks-1)
1232 write (iout,*) "iturn4_start_all",&
1233 (iturn4_start_all(i),i=0,nfgtasks-1)
1234 write (iout,*) "iturn4_end_all",&
1235 (iturn4_end_all(i),i=0,nfgtasks-1)
1236 write (iout,*) "The ielstart_all array"
1238 ! if (iturn3_start_all(i).le.0) iturn3_start_all(i)=1
1239 ! if (iturn4_start_all(i).le.0) iturn4_start_all(i)=1
1242 write (iout,'(20i4)') i,(ielstart_all(i,j),j=0,nfgtasks-1)
1244 write (iout,*) "The ielend_all array"
1246 write (iout,'(20i4)') i,(ielend_all(i,j),j=0,nfgtasks-1)
1252 itask_cont_from(0)=fg_rank
1253 itask_cont_to(0)=fg_rank
1255 !el allocate(iturn3_sent(4,iturn3_start:iturn3_end))
1256 !el allocate(iturn4_sent(4,iturn4_start:iturn4_end)) !(4,maxres)
1257 do ii=iturn3_start,iturn3_end
1258 call add_int(ii,ii+2,iturn3_sent(1,ii),&
1259 ntask_cont_to,itask_cont_to,flag)
1261 do ii=iturn4_start,iturn4_end
1262 call add_int(ii,ii+3,iturn4_sent(1,ii),&
1263 ntask_cont_to,itask_cont_to,flag)
1265 do ii=iturn3_start,iturn3_end
1266 call add_int_from(ii,ii+2,ntask_cont_from,itask_cont_from)
1268 do ii=iturn4_start,iturn4_end
1269 call add_int_from(ii,ii+3,ntask_cont_from,itask_cont_from)
1272 write (iout,*) "After turn3 ntask_cont_from",ntask_cont_from,&
1273 " ntask_cont_to",ntask_cont_to
1274 write (iout,*) "itask_cont_from",&
1275 (itask_cont_from(i),i=1,ntask_cont_from)
1276 write (iout,*) "itask_cont_to",&
1277 (itask_cont_to(i),i=1,ntask_cont_to)
1280 ! write (iout,*) "Loop forward"
1282 do i=iatel_s,iatel_e
1283 ! write (iout,*) "from loop i=",i
1285 do j=ielstart(i),ielend(i)
1286 call add_int_from(i,j,ntask_cont_from,itask_cont_from)
1289 ! write (iout,*) "Loop backward iatel_e-1",iatel_e-1,
1290 ! & " iatel_e",iatel_e
1293 do i=iatel_s,iatel_e
1294 ! write (iout,*) "i",i," ielstart",ielstart(i),
1295 ! & " ielend",ielend(i)
1298 do j=ielstart(i),ielend(i)
1299 call add_int(i,j,iint_sent(1,j,nat_sent+1),ntask_cont_to,&
1304 iat_sent(nat_sent)=i
1308 write (iout,*)"After longrange ntask_cont_from",ntask_cont_from,&
1309 " ntask_cont_to",ntask_cont_to
1310 write (iout,*) "itask_cont_from",&
1311 (itask_cont_from(i),i=1,ntask_cont_from)
1312 write (iout,*) "itask_cont_to",&
1313 (itask_cont_to(i),i=1,ntask_cont_to)
1315 write (iout,*) "iint_sent"
1318 write (iout,'(20i4)') ii,(j,(iint_sent(k,j,i),k=1,4),&
1319 j=ielstart(ii),ielend(ii))
1321 write (iout,*) "iturn3_sent iturn3_start",iturn3_start,&
1322 " iturn3_end",iturn3_end
1323 write (iout,'(20i4)') (i,(iturn3_sent(j,i),j=1,4),&
1324 i=iturn3_start,iturn3_end)
1325 write (iout,*) "iturn4_sent iturn4_start",iturn4_start,&
1326 " iturn4_end",iturn4_end
1327 write (iout,'(20i4)') (i,(iturn4_sent(j,i),j=1,4),&
1328 i=iturn4_start,iturn4_end)
1331 call MPI_Gather(ntask_cont_from,1,MPI_INTEGER,&
1332 ntask_cont_from_all,1,MPI_INTEGER,king,FG_COMM,IERR)
1333 ! write (iout,*) "Gather ntask_cont_from ended"
1335 call MPI_Gather(itask_cont_from(0),nfgtasks,MPI_INTEGER,&
1336 itask_cont_from_all(0,0),nfgtasks,MPI_INTEGER,king,&
1338 ! write (iout,*) "Gather itask_cont_from ended"
1340 call MPI_Gather(ntask_cont_to,1,MPI_INTEGER,ntask_cont_to_all,&
1341 1,MPI_INTEGER,king,FG_COMM,IERR)
1342 ! write (iout,*) "Gather ntask_cont_to ended"
1344 call MPI_Gather(itask_cont_to,nfgtasks,MPI_INTEGER,&
1345 itask_cont_to_all,nfgtasks,MPI_INTEGER,king,FG_COMM,IERR)
1346 ! write (iout,*) "Gather itask_cont_to ended"
1348 if (fg_rank.eq.king) then
1349 write (iout,*)"Contact receive task map (proc, #tasks, tasks)"
1351 write (iout,'(20i4)') i,ntask_cont_from_all(i),&
1352 (itask_cont_from_all(j,i),j=1,ntask_cont_from_all(i))
1356 write (iout,*) "Contact send task map (proc, #tasks, tasks)"
1358 write (iout,'(20i4)') i,ntask_cont_to_all(i),&
1359 (itask_cont_to_all(j,i),j=1,ntask_cont_to_all(i))
1363 ! Check if every send will have a matching receive
1367 ncheck_to=ncheck_to+ntask_cont_to_all(i)
1368 ncheck_from=ncheck_from+ntask_cont_from_all(i)
1370 write (iout,*) "Control sums",ncheck_from,ncheck_to
1371 if (ncheck_from.ne.ncheck_to) then
1372 write (iout,*) "Error: #receive differs from #send."
1373 write (iout,*) "Terminating program...!"
1379 do j=1,ntask_cont_to_all(i)
1380 ii=itask_cont_to_all(j,i)
1381 do k=1,ntask_cont_from_all(ii)
1382 if (itask_cont_from_all(k,ii).eq.i) then
1383 if(lprint)write(iout,*)"Matching send/receive",i,ii
1387 if (k.eq.ntask_cont_from_all(ii)+1) then
1389 write (iout,*) "Error: send by",j," to",ii,&
1390 " would have no matching receive"
1396 write (iout,*) "Unmatched sends; terminating program"
1400 call MPI_Bcast(flag,1,MPI_LOGICAL,king,FG_COMM,IERROR)
1401 ! write (iout,*) "flag broadcast ended flag=",flag
1404 call MPI_Finalize(IERROR)
1405 stop "Error in INIT_INT_TABLE: unmatched send/receive."
1407 call MPI_Comm_group(FG_COMM,fg_group,IERR)
1408 ! write (iout,*) "MPI_Comm_group ended"
1410 call MPI_Group_incl(fg_group,ntask_cont_from+1,&
1411 itask_cont_from(0),CONT_FROM_GROUP,IERR)
1412 call MPI_Group_incl(fg_group,ntask_cont_to+1,itask_cont_to(0),&
1416 iaux=4*(ielend(ii)-ielstart(ii)+1)
1417 if (iaux.lt.0) iaux=0
1418 call MPI_Group_translate_ranks(fg_group,iaux,&
1419 iint_sent(1,ielstart(ii),i),CONT_TO_GROUP,&
1420 iint_sent_local(1,ielstart(ii),i),IERR )
1421 ! write (iout,*) "Ranks translated i=",i
1424 iaux=4*(iturn3_end-iturn3_start+1)
1425 if (iaux.lt.0) iaux=0
1426 call MPI_Group_translate_ranks(fg_group,iaux,&
1427 iturn3_sent(1,iturn3_start),CONT_TO_GROUP,&
1428 iturn3_sent_local(1,iturn3_start),IERR)
1429 iaux=4*(iturn4_end-iturn4_start+1)
1430 if (iaux.lt.0) iaux=0
1431 call MPI_Group_translate_ranks(fg_group,iaux,&
1432 iturn4_sent(1,iturn4_start),CONT_TO_GROUP,&
1433 iturn4_sent_local(1,iturn4_start),IERR)
1435 write (iout,*) "iint_sent_local"
1438 write (iout,'(20i4)') ii,(j,(iint_sent_local(k,j,i),k=1,4),&
1439 j=ielstart(ii),ielend(ii))
1442 if (iturn3_end.gt.0) then
1443 write (iout,*) "iturn3_sent_local iturn3_start",iturn3_start,&
1444 " iturn3_end",iturn3_end
1445 write (iout,'(20i4)') (i,(iturn3_sent_local(j,i),j=1,4),&
1446 i=iturn3_start,iturn3_end)
1447 write (iout,*) "iturn4_sent_local iturn4_start",iturn4_start,&
1448 " iturn4_end",iturn4_end
1449 write (iout,'(20i4)') (i,(iturn4_sent_local(j,i),j=1,4),&
1450 i=iturn4_start,iturn4_end)
1454 call MPI_Group_free(fg_group,ierr)
1455 call MPI_Group_free(cont_from_group,ierr)
1456 call MPI_Group_free(cont_to_group,ierr)
1457 call MPI_Type_contiguous(3,MPI_DOUBLE_PRECISION,MPI_UYZ,IERROR)
1458 call MPI_Type_commit(MPI_UYZ,IERROR)
1459 call MPI_Type_contiguous(18,MPI_DOUBLE_PRECISION,MPI_UYZGRAD,&
1461 call MPI_Type_commit(MPI_UYZGRAD,IERROR)
1462 call MPI_Type_contiguous(maxcontsshi,MPI_INTEGER,MPI_I50,IERROR)
1463 call MPI_Type_commit(MPI_I50,IERROR)
1464 call MPI_Type_contiguous(maxcontsshi,MPI_DOUBLE_PRECISION,MPI_D50,IERROR)
1465 call MPI_Type_commit(MPI_D50,IERROR)
1467 impishi=maxcontsshi*3
1468 ! call MPI_Type_contiguous(impishi,MPI_DOUBLE_PRECISION, &
1470 ! call MPI_Type_commit(MPI_SHI,IERROR)
1471 ! print *,MPI_SHI,"MPI_SHI",MPI_D50
1472 call MPI_Type_contiguous(2,MPI_DOUBLE_PRECISION,MPI_MU,IERROR)
1473 call MPI_Type_commit(MPI_MU,IERROR)
1474 call MPI_Type_contiguous(4,MPI_DOUBLE_PRECISION,MPI_MAT1,IERROR)
1475 call MPI_Type_commit(MPI_MAT1,IERROR)
1476 call MPI_Type_contiguous(8,MPI_DOUBLE_PRECISION,MPI_MAT2,IERROR)
1477 call MPI_Type_commit(MPI_MAT2,IERROR)
1478 call MPI_Type_contiguous(6,MPI_DOUBLE_PRECISION,MPI_THET,IERROR)
1479 call MPI_Type_commit(MPI_THET,IERROR)
1480 call MPI_Type_contiguous(9,MPI_DOUBLE_PRECISION,MPI_GAM,IERROR)
1481 call MPI_Type_commit(MPI_GAM,IERROR)
1483 !el allocate(lentyp(0:nfgtasks-1))
1485 ! 9/22/08 Derived types to send matrices which appear in correlation terms
1487 if (ivec_count(i).eq.ivec_count(0)) then
1493 do ind_typ=lentyp(0),lentyp(nfgtasks-1)
1494 if (ind_typ.eq.0) then
1495 ichunk=ivec_count(0)
1497 ichunk=ivec_count(1)
1504 ! displs(i)=displs(i-1)+blocklengths(i-1)*maxres
1507 ! blocklengths(i)=blocklengths(i)*ichunk
1509 ! write (iout,*) "blocklengths and displs"
1511 ! write (iout,*) i,blocklengths(i),displs(i)
1514 ! call MPI_Type_indexed(4,blocklengths(1),displs(1),
1515 ! & MPI_DOUBLE_PRECISION,MPI_ROTAT1(ind_typ),IERROR)
1516 ! call MPI_Type_commit(MPI_ROTAT1(ind_typ),IERROR)
1517 ! write (iout,*) "MPI_ROTAT1",MPI_ROTAT1
1523 ! displs(i)=displs(i-1)+blocklengths(i-1)*maxres
1526 ! blocklengths(i)=blocklengths(i)*ichunk
1528 ! write (iout,*) "blocklengths and displs"
1530 ! write (iout,*) i,blocklengths(i),displs(i)
1533 ! call MPI_Type_indexed(4,blocklengths(1),displs(1),
1534 ! & MPI_DOUBLE_PRECISION,MPI_ROTAT2(ind_typ),IERROR)
1535 ! call MPI_Type_commit(MPI_ROTAT2(ind_typ),IERROR)
1536 ! write (iout,*) "MPI_ROTAT2",MPI_ROTAT2
1542 displs(i)=displs(i-1)+blocklengths(i-1)*nres !maxres
1545 blocklengths(i)=blocklengths(i)*ichunk
1547 call MPI_Type_indexed(8,blocklengths,displs,&
1548 MPI_DOUBLE_PRECISION,MPI_PRECOMP11(ind_typ),IERROR)
1549 call MPI_Type_commit(MPI_PRECOMP11(ind_typ),IERROR)
1555 displs(i)=displs(i-1)+blocklengths(i-1)*nres !maxres
1558 blocklengths(i)=blocklengths(i)*ichunk
1560 call MPI_Type_indexed(8,blocklengths,displs,&
1561 MPI_DOUBLE_PRECISION,MPI_PRECOMP12(ind_typ),IERROR)
1562 call MPI_Type_commit(MPI_PRECOMP12(ind_typ),IERROR)
1568 displs(i)=displs(i-1)+blocklengths(i-1)*nres !maxres
1571 blocklengths(i)=blocklengths(i)*ichunk
1573 call MPI_Type_indexed(6,blocklengths,displs,&
1574 MPI_DOUBLE_PRECISION,MPI_PRECOMP22(ind_typ),IERROR)
1575 call MPI_Type_commit(MPI_PRECOMP22(ind_typ),IERROR)
1581 displs(i)=displs(i-1)+blocklengths(i-1)*nres !maxres
1584 blocklengths(i)=blocklengths(i)*ichunk
1586 call MPI_Type_indexed(2,blocklengths,displs,&
1587 MPI_DOUBLE_PRECISION,MPI_PRECOMP23(ind_typ),IERROR)
1588 call MPI_Type_commit(MPI_PRECOMP23(ind_typ),IERROR)
1594 displs(i)=displs(i-1)+blocklengths(i-1)*nres !maxres
1597 blocklengths(i)=blocklengths(i)*ichunk
1599 call MPI_Type_indexed(4,blocklengths,displs,&
1600 MPI_DOUBLE_PRECISION,MPI_ROTAT_OLD(ind_typ),IERROR)
1601 call MPI_Type_commit(MPI_ROTAT_OLD(ind_typ),IERROR)
1605 iint_start=ivec_start+1
1608 iint_count(i)=ivec_count(i)
1609 iint_displ(i)=ivec_displ(i)
1610 ivec_displ(i)=ivec_displ(i)-1
1611 iset_displ(i)=iset_displ(i)-1
1612 ithet_displ(i)=ithet_displ(i)-1
1613 iphi_displ(i)=iphi_displ(i)-1
1614 iphi1_displ(i)=iphi1_displ(i)-1
1615 ibond_displ(i)=ibond_displ(i)-1
1617 if (nfgtasks.gt.1 .and. fg_rank.eq.king &
1618 .and. (me.eq.0 .or. .not. out1file)) then
1619 write (iout,*) "IVEC_DISPL, IVEC_COUNT, ISET_START, ISET_COUNT"
1621 write (iout,*) i,ivec_displ(i),ivec_count(i),iset_displ(i),&
1624 write (iout,*) "iphi_start",iphi_start," iphi_end",iphi_end,&
1625 " iphi1_start",iphi1_start," iphi1_end",iphi1_end
1626 write (iout,*)"IPHI_COUNT, IPHI_DISPL, IPHI1_COUNT, IPHI1_DISPL"
1628 write (iout,*) i,iphi_count(i),iphi_displ(i),iphi1_count(i),&
1631 write(iout,'(i10,a,i10,a,i10,a/a,i3,a)') n_sc_int_tot,' SC-SC ',&
1632 nele_int_tot,' electrostatic and ',nscp_int_tot,&
1633 ' SC-p interactions','were distributed among',nfgtasks,&
1634 ' fine-grain processors.'
1638 loc_end=nres_molec(1)-1
1640 ithet_end=nres_molec(1)
1641 ithet_nucl_start=3+nres_molec(1)
1642 ithet_nucl_end=nres_molec(1)+nres_molec(2)
1644 iturn3_end=nct_molec(1)-3
1646 iturn4_end=nct_molec(1)-4
1648 iphi_end=nct_molec(1)
1650 iphi1_end=nres_molec(1)
1651 iphi_nucl_start=4+nres_molec(1)
1652 iphi_nucl_end=nres_molec(1)+nres_molec(2)
1654 idihconstr_end=ndih_constr
1655 ithetaconstr_start=1
1656 ithetaconstr_end=ntheta_constr
1657 iphid_start=iphi_start
1658 iphid_end=iphi_end-1
1660 itau_end=nres_molec(1)
1662 ibond_end=nres_molec(1)-1
1663 ibond_nucl_start=2+nres_molec(1)
1664 ibond_nucl_end=nres_molec(2)-1
1666 ibondp_end=nct_molec(1)-1
1667 ibondp_nucl_start=nnt_molec(2)
1668 ibondp_nucl_end=nct_molec(2)
1670 ivec_end=nres_molec(1)-1
1672 iset_end=nres_molec(1)+1
1674 iint_end=nres_molec(1)-1
1676 ilip_end=nres_molec(1)
1678 itube_end=nres_molec(1)
1680 !el common /przechowalnia/
1681 ! deallocate(iturn3_start_all)
1682 ! deallocate(iturn3_end_all)
1683 ! deallocate(iturn4_start_all)
1684 ! deallocate(iturn4_end_all)
1685 ! deallocate(iatel_s_all)
1686 ! deallocate(iatel_e_all)
1687 ! deallocate(ielstart_all)
1688 ! deallocate(ielend_all)
1690 ! deallocate(ntask_cont_from_all)
1691 ! deallocate(ntask_cont_to_all)
1692 ! deallocate(itask_cont_from_all)
1693 ! deallocate(itask_cont_to_all)
1696 end subroutine init_int_table
1698 !-----------------------------------------------------------------------------
1699 subroutine add_int(ii,jj,itask,ntask_cont_to,itask_cont_to,flag)
1702 ! include "DIMENSIONS"
1703 ! include "COMMON.INTERACT"
1704 ! include "COMMON.SETUP"
1705 ! include "COMMON.IOUNITS"
1706 integer :: ii,jj,ntask_cont_to
1707 integer,dimension(4) :: itask
1708 integer :: itask_cont_to(0:nfgtasks-1) !(0:max_fg_procs-1)
1710 !el integer,dimension(0:nfgtasks) :: iturn3_start_all,iturn3_end_all,iturn4_start_all,&
1711 !el iturn4_end_all,iatel_s_all,iatel_e_all !(0:max_fg_procs)
1712 !el integer,dimension(nres,0:nfgtasks-1) :: ielstart_all,ielend_all !(maxres,0:max_fg_procs-1)
1713 !el common /przechowalnia/ iturn3_start_all,iturn3_end_all,iturn4_start_all,&
1714 !el iturn4_end_all,iatel_s_all,iatel_e_all,ielstart_all,ielend_all
1715 integer :: iproc,isent,k,l
1716 ! Determines whether to send interaction ii,jj to other processors; a given
1717 ! interaction can be sent to at most 2 processors.
1718 ! Sets flag=.true. if interaction ii,jj needs to be sent to at least
1719 ! one processor, otherwise flag is unchanged from the input value.
1725 ! write (iout,*) "ii",ii," jj",jj
1726 ! Loop over processors to check if anybody could need interaction ii,jj
1727 do iproc=0,fg_rank-1
1728 ! Check if the interaction matches any turn3 at iproc
1729 do k=iturn3_start_all(iproc),iturn3_end_all(iproc)
1731 if (k.eq.ii-1 .and. l.eq.jj-1 .or. k.eq.ii-1 .and. l.eq.jj+1 &
1732 .or. k.eq.ii+1 .and. l.eq.jj+1 .or. k.eq.ii+1 .and. l.eq.jj-1) &
1734 ! write (iout,*) "turn3 to iproc",iproc," ij",ii,jj,"kl",k,l
1737 if (iproc.ne.itask(1).and.iproc.ne.itask(2) &
1738 .and.iproc.ne.itask(3).and.iproc.ne.itask(4)) then
1741 call add_task(iproc,ntask_cont_to,itask_cont_to)
1745 ! Check if the interaction matches any turn4 at iproc
1746 do k=iturn4_start_all(iproc),iturn4_end_all(iproc)
1748 if (k.eq.ii-1 .and. l.eq.jj-1 .or. k.eq.ii-1 .and. l.eq.jj+1 &
1749 .or. k.eq.ii+1 .and. l.eq.jj+1 .or. k.eq.ii+1 .and. l.eq.jj-1) &
1751 ! write (iout,*) "turn3 to iproc",iproc," ij",ii,jj," kl",k,l
1754 if (iproc.ne.itask(1).and.iproc.ne.itask(2) &
1755 .and.iproc.ne.itask(3).and.iproc.ne.itask(4)) then
1758 call add_task(iproc,ntask_cont_to,itask_cont_to)
1762 if (iatel_s_all(iproc).gt.0 .and. iatel_e_all(iproc).gt.0 .and. &
1763 iatel_s_all(iproc).le.ii-1 .and. iatel_e_all(iproc).ge.ii-1)then
1764 if (ielstart_all(ii-1,iproc).le.jj-1.and. &
1765 ielend_all(ii-1,iproc).ge.jj-1) then
1767 if (iproc.ne.itask(1).and.iproc.ne.itask(2) &
1768 .and.iproc.ne.itask(3).and.iproc.ne.itask(4)) then
1771 call add_task(iproc,ntask_cont_to,itask_cont_to)
1774 if (ielstart_all(ii-1,iproc).le.jj+1.and. &
1775 ielend_all(ii-1,iproc).ge.jj+1) then
1777 if (iproc.ne.itask(1).and.iproc.ne.itask(2) &
1778 .and.iproc.ne.itask(3).and.iproc.ne.itask(4)) then
1781 call add_task(iproc,ntask_cont_to,itask_cont_to)
1787 end subroutine add_int
1788 !-----------------------------------------------------------------------------
1789 subroutine add_int_from(ii,jj,ntask_cont_from,itask_cont_from)
1793 ! include "DIMENSIONS"
1794 ! include "COMMON.INTERACT"
1795 ! include "COMMON.SETUP"
1796 ! include "COMMON.IOUNITS"
1797 integer :: ii,jj,itask(2),ntask_cont_from,&
1798 itask_cont_from(0:nfgtasks-1) !(0:max_fg_procs)
1800 !el integer,dimension(0:nfgtasks) :: iturn3_start_all,iturn3_end_all,&
1801 !el iturn4_start_all,iturn4_end_all,iatel_s_all,iatel_e_all !(0:max_fg_procs)
1802 !el integer,dimension(nres,0:nfgtasks-1) :: ielstart_all,ielend_all !(maxres,0:max_fg_procs-1)
1803 !el common /przechowalnia/ iturn3_start_all,iturn3_end_all,iturn4_start_all,&
1804 !el iturn4_end_all,iatel_s_all,iatel_e_all,ielstart_all,ielend_all
1805 integer :: iproc,k,l
1806 do iproc=fg_rank+1,nfgtasks-1
1807 do k=iturn3_start_all(iproc),iturn3_end_all(iproc)
1809 if (k.eq.ii+1 .and. l.eq.jj+1 .or. k.eq.ii+1.and.l.eq.jj-1 &
1810 .or. k.eq.ii-1 .and. l.eq.jj-1 .or. k.eq.ii-1 .and. l.eq.jj+1) &
1812 ! write (iout,*)"turn3 from iproc",iproc," ij",ii,jj," kl",k,l
1813 call add_task(iproc,ntask_cont_from,itask_cont_from)
1816 do k=iturn4_start_all(iproc),iturn4_end_all(iproc)
1818 if (k.eq.ii+1 .and. l.eq.jj+1 .or. k.eq.ii+1.and.l.eq.jj-1 &
1819 .or. k.eq.ii-1 .and. l.eq.jj-1 .or. k.eq.ii-1 .and. l.eq.jj+1) &
1821 ! write (iout,*)"turn4 from iproc",iproc," ij",ii,jj," kl",k,l
1822 call add_task(iproc,ntask_cont_from,itask_cont_from)
1825 if (iatel_s_all(iproc).gt.0 .and. iatel_e_all(iproc).gt.0) then
1826 if (ii+1.ge.iatel_s_all(iproc).and.ii+1.le.iatel_e_all(iproc)) &
1828 if (jj+1.ge.ielstart_all(ii+1,iproc).and. &
1829 jj+1.le.ielend_all(ii+1,iproc)) then
1830 call add_task(iproc,ntask_cont_from,itask_cont_from)
1832 if (jj-1.ge.ielstart_all(ii+1,iproc).and. &
1833 jj-1.le.ielend_all(ii+1,iproc)) then
1834 call add_task(iproc,ntask_cont_from,itask_cont_from)
1837 if (ii-1.ge.iatel_s_all(iproc).and.ii-1.le.iatel_e_all(iproc)) &
1839 if (jj-1.ge.ielstart_all(ii-1,iproc).and. &
1840 jj-1.le.ielend_all(ii-1,iproc)) then
1841 call add_task(iproc,ntask_cont_from,itask_cont_from)
1843 if (jj+1.ge.ielstart_all(ii-1,iproc).and. &
1844 jj+1.le.ielend_all(ii-1,iproc)) then
1845 call add_task(iproc,ntask_cont_from,itask_cont_from)
1851 end subroutine add_int_from
1852 !-----------------------------------------------------------------------------
1853 subroutine add_task(iproc,ntask_cont,itask_cont)
1857 ! include "DIMENSIONS"
1858 integer :: iproc,ntask_cont,itask_cont(0:nfgtasks-1) !(0:max_fg_procs-1)
1861 if (itask_cont(ii).eq.iproc) return
1863 ntask_cont=ntask_cont+1
1864 itask_cont(ntask_cont)=iproc
1866 end subroutine add_task
1868 !-----------------------------------------------------------------------------
1869 #if defined MPI || defined WHAM_RUN
1870 subroutine int_partition(int_index,lower_index,upper_index,atom,&
1871 at_start,at_end,first_atom,last_atom,int_gr,jat_start,jat_end,*)
1873 ! implicit real*8 (a-h,o-z)
1874 ! include 'DIMENSIONS'
1875 ! include 'COMMON.IOUNITS'
1876 integer :: int_index,lower_index,upper_index,atom,at_start,at_end,&
1877 first_atom,last_atom,int_gr,jat_start,jat_end,int_index_old
1880 if (lprn) write (iout,*) 'int_index=',int_index
1881 int_index_old=int_index
1882 int_index=int_index+last_atom-first_atom+1
1884 write (iout,*) 'int_index=',int_index,&
1885 ' int_index_old',int_index_old,&
1886 ' lower_index=',lower_index,&
1887 ' upper_index=',upper_index,&
1888 ' atom=',atom,' first_atom=',first_atom,&
1889 ' last_atom=',last_atom
1890 if (int_index.ge.lower_index) then
1892 if (at_start.eq.0) then
1894 jat_start=first_atom-1+lower_index-int_index_old
1896 jat_start=first_atom
1898 if (lprn) write (iout,*) 'jat_start',jat_start
1899 if (int_index.ge.upper_index) then
1901 jat_end=first_atom-1+upper_index-int_index_old
1906 if (lprn) write (iout,*) 'jat_end',jat_end
1909 end subroutine int_partition
1911 !-----------------------------------------------------------------------------
1913 subroutine hpb_partition
1915 ! implicit real*8 (a-h,o-z)
1916 ! include 'DIMENSIONS'
1920 ! include 'COMMON.SBRIDGE'
1921 ! include 'COMMON.IOUNITS'
1922 ! include 'COMMON.SETUP'
1924 call int_bounds(nhpb,link_start,link_end)
1925 write (iout,*) 'Processor',fg_rank,' CG group',kolor,&
1926 ' absolute rank',MyRank,&
1927 ' nhpb',nhpb,' link_start=',link_start,&
1928 ' link_end',link_end
1934 end subroutine hpb_partition
1936 !-----------------------------------------------------------------------------
1937 ! misc.f in module io_base
1938 !-----------------------------------------------------------------------------
1939 !-----------------------------------------------------------------------------
1941 !-----------------------------------------------------------------------------
1942 subroutine getenv_loc(var, val)
1944 character(*) :: var, val
1947 character(len=2000) :: line
1950 open (196,file='env',status='old',readonly,shared)
1952 ! write(*,*)'looking for ',var
1953 10 read(196,*,err=11,end=11)line
1954 iread=index(line,var)
1955 ! write(*,*)iread,' ',var,' ',line
1956 if (iread.eq.0) go to 10
1957 ! write(*,*)'---> ',line
1963 iread=iread+ilen(var)+1
1964 read (line(iread:),*,err=12,end=12) val
1965 ! write(*,*)'OK: ',var,' = ',val
1971 #elif (defined CRAY)
1972 integer :: lennam,lenval,ierror
1974 ! getenv using a POSIX call, useful on the T3D
1975 ! Sept 1996, comment out error check on advice of H. Pritchard
1978 if(lennam.le.0) stop '--error calling getenv--'
1979 call pxfgetenv(var,lennam,val,lenval,ierror)
1980 !-HP- if(ierror.ne.0) stop '--error returned by pxfgetenv--'
1982 call getenv(var,val)
1986 end subroutine getenv_loc
1987 !-----------------------------------------------------------------------------
1989 !-----------------------------------------------------------------------------
1990 subroutine setup_var
1993 ! implicit real*8 (a-h,o-z)
1994 ! include 'DIMENSIONS'
1995 ! include 'COMMON.IOUNITS'
1996 ! include 'COMMON.GEO'
1997 ! include 'COMMON.VAR'
1998 ! include 'COMMON.INTERACT'
1999 ! include 'COMMON.LOCAL'
2000 ! include 'COMMON.NAMES'
2001 ! include 'COMMON.CHAIN'
2002 ! include 'COMMON.FFIELD'
2003 ! include 'COMMON.SBRIDGE'
2004 ! include 'COMMON.HEADER'
2005 ! include 'COMMON.CONTROL'
2006 ! include 'COMMON.DBASE'
2007 ! include 'COMMON.THREAD'
2008 ! include 'COMMON.TIME1'
2009 ! Set up variable list.
2016 write(iout,*) "i",molnum(i)
2018 if (itype(i,1).ne.10) then
2020 if (itype(i,1).ne.10 .and. itype(i,mnum).ne.ntyp1_molec(mnum) .and. mnum.lt.4) then
2023 ialph(i,1)=nvar+nside
2027 if (indphi.gt.0) then
2029 else if (indback.gt.0) then
2034 !d write (iout,'(3i4)') (i,ialph(i,1),ialph(i,2),i=2,nres-1)
2036 end subroutine setup_var
2037 !-----------------------------------------------------------------------------
2039 !-----------------------------------------------------------------------------
2040 ! $Date: 1994/10/05 16:41:52 $
2043 subroutine set_timers
2046 !el real(kind=8) :: tcpu
2047 ! include 'COMMON.TIME1'
2052 ! Diminish the assigned time limit a little so that there is some time to
2054 ! timlim=batime-150.0
2055 ! Calculate the initial time, if it is not zero (e.g. for the SUN).
2057 #if .not. defined(WHAM_RUN) && .not. defined(CLUSTER)
2059 walltime=MPI_WTIME()
2061 time_allreduce=0.0d0
2066 time_scatter_fmat=0.0d0
2067 time_scatter_ginv=0.0d0
2068 time_scatter_fmatmult=0.0d0
2069 time_scatter_ginvmult=0.0d0
2070 time_barrier_e=0.0d0
2071 time_barrier_g=0.0d0
2074 time_lagrangian=0.0d0
2075 time_sumgradient=0.0d0
2076 time_intcartderiv=0.0d0
2077 time_inttocart=0.0d0
2079 time_fricmatmult=0.0d0
2089 time_fricmatmult=0.0d0
2093 !d print *,' in SET_TIMERS stime=',stime
2095 end subroutine set_timers
2096 !-----------------------------------------------------------------------------
2098 logical function stopx(nf)
2099 ! This function returns .true. if one of the following reasons to exit SUMSL
2100 ! occurs. The "reason" code is stored in WHATSUP passed thru a COMMON block:
2102 !... WHATSUP = 0 - go on, no reason to stop. Stopx will return .false.
2103 !... 1 - Time up in current node;
2104 !... 2 - STOP signal was received from another node because the
2105 !... node's task was accomplished (parallel only);
2106 !... -1 - STOP signal was received from another node because of error;
2107 !... -2 - STOP signal was received from another node, because
2108 !... the node's time was up.
2109 ! implicit real*8 (a-h,o-z)
2110 ! include 'DIMENSIONS'
2112 !el use control_data, only:WhatsUp
2115 !el use MPI_data !include 'COMMON.INFO'
2119 !el logical :: ovrtim
2121 ! include 'COMMON.IOUNITS'
2122 ! include 'COMMON.TIME1'
2125 !d print *,'Processor',MyID,' NF=',nf
2126 !d write (iout,*) "stopx: ",nf
2130 ! Finish if time is up.
2134 else if (mod(nf,100).eq.0) then
2135 ! Other processors might have finished. Check this every 100th function
2137 ! Master checks if any other processor has sent accepted conformation(s) to it.
2138 if (MyID.ne.MasterID) call receive_mcm_info
2139 if (MyID.eq.MasterID) call receive_conf
2140 !d print *,'Processor ',MyID,' is checking STOP: nf=',nf
2141 call recv_stop_sig(Kwita)
2142 if (Kwita.eq.-1) then
2143 write (iout,'(a,i4,a,i5)') 'Processor',&
2144 MyID,' has received STOP signal in STOPX; NF=',nf
2145 write (*,'(a,i4,a,i5)') 'Processor',&
2146 MyID,' has received STOP signal in STOPX; NF=',nf
2149 elseif (Kwita.eq.-2) then
2151 'Processor',MyID,' received TIMEUP-STOP signal in SUMSL.'
2153 'Processor',MyID,' received TIMEUP-STOP signal in SUMSL.'
2156 else if (Kwita.eq.-3) then
2158 'Processor',MyID,' received ERROR-STOP signal in SUMSL.'
2160 'Processor',MyID,' received ERROR-STOP signal in SUMSL.'
2174 !d write (iout,*) "stopx set at .false."
2178 ! Check for FOUND_NAN flag
2180 write(iout,*)" *** stopx : Found a NaN"
2186 ! Finish if time is up.
2189 else if (cutoffviol) then
2198 !-----------------------------------------------------------------------------
2200 logical function stopx(nf)
2202 ! ..................................................................
2205 ! THIS FUNCTION MAY SERVE AS THE STOPX (ASYNCHRONOUS INTERRUPTION)
2206 ! FUNCTION FOR THE NL2SOL (NONLINEAR LEAST-SQUARES) PACKAGE AT
2207 ! THOSE INSTALLATIONS WHICH DO NOT WISH TO IMPLEMENT A
2210 ! *****ALGORITHM NOTES...
2211 ! AT INSTALLATIONS WHERE THE NL2SOL SYSTEM IS USED
2212 ! INTERACTIVELY, THIS DUMMY STOPX SHOULD BE REPLACED BY A
2213 ! FUNCTION THAT RETURNS .TRUE. IF AND ONLY IF THE INTERRUPT
2214 ! (BREAK) KEY HAS BEEN PRESSED SINCE THE LAST CALL ON STOPX.
2216 ! $$$ MODIFIED FOR USE AS THE TIMER ROUTINE.
2217 ! $$$ WHEN THE TIME LIMIT HAS BEEN
2218 ! $$$ REACHED STOPX IS SET TO .TRUE AND INITIATES (IN ITSUM)
2219 ! $$$ AND ORDERLY EXIT OUT OF SUMSL. IF ARRAYS IV AND V ARE
2220 ! $$$ SAVED, THE SUMSL ROUTINES CAN BE RESTARTED AT THE SAME
2221 ! $$$ POINT AT WHICH THEY WERE INTERRUPTED.
2223 ! ..................................................................
2225 ! include 'DIMENSIONS'
2228 ! include 'COMMON.IOUNITS'
2229 ! include 'COMMON.TIME1'
2231 ! include 'COMMON.INFO'
2234 !d print *,'Processor',MyID,' NF=',nf
2237 ! Finish if time is up.
2240 else if (mod(nf,100).eq.0) then
2241 ! Other processors might have finished. Check this every 100th function
2243 !d print *,'Processor ',MyID,' is checking STOP: nf=',nf
2244 call recv_stop_sig(Kwita)
2245 if (Kwita.eq.-1) then
2246 write (iout,'(a,i4,a,i5)') 'Processor',&
2247 MyID,' has received STOP signal in STOPX; NF=',nf
2248 write (*,'(a,i4,a,i5)') 'Processor',&
2249 MyID,' has received STOP signal in STOPX; NF=',nf
2261 !-----------------------------------------------------------------------------
2262 logical function ovrtim()
2264 ! include 'DIMENSIONS'
2265 ! include 'COMMON.IOUNITS'
2266 ! include 'COMMON.TIME1'
2267 !el real(kind=8) :: tcpu
2268 real(kind=8) :: curtim
2271 curtim = MPI_Wtime()-walltime
2275 ! curtim is the current time in seconds.
2276 ! write (iout,*) "curtim",curtim," timlim",timlim," safety",safety
2278 if (curtim .ge. timlim - safety) then
2279 write (iout,'(a,f10.2,a,f10.2,a,f10.2,a)') &
2280 "***************** Elapsed time (",curtim,&
2281 " s) is within the safety limit (",safety,&
2282 " s) of the allocated time (",timlim," s). Terminating."
2290 !elwrite (iout,*) "ovrtim",ovrtim
2293 !-----------------------------------------------------------------------------
2294 real(kind=8) function tcpu()
2296 ! include 'COMMON.TIME1'
2297 real(kind=8) :: seconds
2299 !***************************
2300 ! Next definition for EAGLE (ibm-es9000)
2301 real(kind=8) :: micseconds
2303 tcpu=cputime(micseconds,rcode)
2304 tcpu=(micseconds/1.0E6) - stime
2305 !***************************
2308 !***************************
2309 ! Next definitions for sun
2310 REAL(kind=8) :: ECPU,ETIME,ETCPU
2311 real(kind=8),dimension(2) :: tarray
2314 !***************************
2317 !***************************
2318 ! Next definitions for ksr
2319 ! this function uses the ksr timer ALL_SECONDS from the PMON library to
2320 ! return the elapsed time in seconds
2321 tcpu= all_seconds() - stime
2322 !***************************
2325 !***************************
2326 ! Next definitions for sgi
2327 real(kind=4) :: timar(2), etime
2328 seconds = etime(timar)
2329 !d print *,'seconds=',seconds,' stime=',stime
2332 tcpu=seconds - stime
2333 !***************************
2337 !***************************
2338 ! Next definitions for sgi
2339 real(kind=4) :: timar(2), etime
2340 seconds = etime(timar)
2341 !d print *,'seconds=',seconds,' stime=',stime
2344 tcpu=seconds - stime
2345 !***************************
2350 !***************************
2351 ! Next definitions for Cray
2353 ! curdat=curdat(1:9)
2354 ! call clock(curtim)
2355 ! curtim=curtim(1:8)
2358 !***************************
2361 !***************************
2362 ! Next definitions for RS6000
2363 integer(kind=4) :: i1,mclock
2365 tcpu = (i1+0.0D0)/100.0D0
2368 !***************************
2369 ! next definitions for windows NT Digital fortran
2370 real(kind=4) :: time_real
2371 call cpu_time(time_real)
2375 !***************************
2376 ! next definitions for windows NT Digital fortran
2377 real(kind=4) :: time_real
2378 call cpu_time(time_real)
2384 !-----------------------------------------------------------------------------
2386 subroutine dajczas(rntime,hrtime,mintime,sectime)
2388 ! include 'COMMON.IOUNITS'
2389 integer :: ihr,imn,isc
2390 real(kind=8) :: rntime,hrtime,mintime,sectime
2391 hrtime=rntime/3600.0D0
2393 mintime=aint((rntime-3600.0D0*hrtime)/60.0D0)
2394 sectime=aint((rntime-3600.0D0*hrtime-60.0D0*mintime)+0.5D0)
2395 if (sectime.eq.60.0D0) then
2397 mintime=mintime+1.0D0
2402 write (iout,328) ihr,imn,isc
2403 328 FORMAT(//'***** Computation time: ',I4 ,' hours ',I2 ,&
2404 ' minutes ', I2 ,' seconds *****')
2406 end subroutine dajczas
2407 !-----------------------------------------------------------------------------
2408 subroutine print_detailed_timing
2411 ! implicit real*8 (a-h,o-z)
2412 ! include 'DIMENSIONS'
2416 ! include 'COMMON.IOUNITS'
2417 ! include 'COMMON.TIME1'
2418 ! include 'COMMON.SETUP'
2419 real(kind=8) :: time1,time_barrier
2420 time_barrier = 0.0d0
2424 write (iout,'(80(1h=)/a/(80(1h=)))') &
2425 "Details of FG communication time"
2426 write (*,'(7(a40,1pe15.5/),40(1h-)/a40,1pe15.5/80(1h=))') &
2427 "BROADCAST:",time_bcast,"REDUCE:",time_reduce,&
2428 "GATHER:",time_gather,&
2429 "SCATTER:",time_scatter,"SENDRECV:",time_sendrecv,&
2430 "BARRIER ene",time_barrier_e,&
2431 "BARRIER grad",time_barrier_g,&
2433 time_bcast+time_reduce+time_gather+time_scatter+time_sendrecv
2434 write (*,*) fg_rank,myrank,&
2435 ': Total wall clock time',time1-walltime,' sec'
2436 write (*,*) "Processor",fg_rank,myrank,&
2437 ": BROADCAST time",time_bcast," REDUCE time",&
2438 time_reduce," GATHER time",time_gather," SCATTER time",&
2440 " SCATTER fmatmult",time_scatter_fmatmult,&
2441 " SCATTER ginvmult",time_scatter_ginvmult,&
2442 " SCATTER fmat",time_scatter_fmat,&
2443 " SCATTER ginv",time_scatter_ginv,&
2444 " SENDRECV",time_sendrecv,&
2445 " BARRIER ene",time_barrier_e,&
2446 " BARRIER GRAD",time_barrier_g,&
2447 " BCAST7",time_bcast7," BCASTC",time_bcastc,&
2448 " BCASTW",time_bcastw," ALLREDUCE",time_allreduce,&
2450 time_bcast+time_reduce+time_gather+time_scatter+ &
2451 time_sendrecv+time_barrier+time_bcastc
2453 write (*,*) "Processor",fg_rank,myrank," enecalc",time_enecalc
2454 write (*,*) "Processor",fg_rank,myrank," sumene",time_sumene
2455 write (*,*) "Processor",fg_rank,myrank," intfromcart",&
2457 write (*,*) "Processor",fg_rank,myrank," vecandderiv",&
2459 write (*,*) "Processor",fg_rank,myrank," setmatrices",&
2461 write (*,*) "Processor",fg_rank,myrank," ginvmult",&
2463 write (*,*) "Processor",fg_rank,myrank," fricmatmult",&
2465 write (*,*) "Processor",fg_rank,myrank," inttocart",&
2467 write (*,*) "Processor",fg_rank,myrank," sumgradient",&
2469 write (*,*) "Processor",fg_rank,myrank," intcartderiv",&
2471 if (fg_rank.eq.0) then
2472 write (*,*) "Processor",fg_rank,myrank," lagrangian",&
2474 write (*,*) "Processor",fg_rank,myrank," cartgrad",&
2478 end subroutine print_detailed_timing
2480 !-----------------------------------------------------------------------------
2481 !-----------------------------------------------------------------------------