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$ATTRIBUTES C :: proc_proc
101 ! include 'COMMON.IOUNITS'
102 ! include 'COMMON.CHAIN'
103 ! include 'COMMON.INTERACT'
104 ! include 'COMMON.GEO'
105 ! include 'COMMON.LOCAL'
106 ! include 'COMMON.TORSION'
107 ! include 'COMMON.FFIELD'
108 ! include 'COMMON.SBRIDGE'
109 ! include 'COMMON.MCM'
110 ! include 'COMMON.MINIM'
111 ! include 'COMMON.DERIV'
112 ! include 'COMMON.SPLITELE'
114 ! Common blocks from the diagonalization routines
115 !el integer :: IR,IW,IP,IJK,IPK,IDAF,NAV,IODA(400)
116 !el integer :: KDIAG,ICORFL,IXDR
117 !el COMMON /IOFILE/ IR,IW,IP,IJK,IPK,IDAF,NAV,IODA
118 !el COMMON /MACHSW/ KDIAG,ICORFL,IXDR
120 ! real*8 text1 /'initial_i'/
124 integer :: i,j,k,l,ichir1,ichir2,iblock,m,maxit
126 #if .not. defined(WHAM_RUN) && .not. defined(CLUSTER)
129 ! NaNQ initialization
133 idumm=proc_proc(rr,i)
134 #elif defined(WHAM_RUN)
143 allocate(MovTypID(-1:MaxMoveType+1))
144 MovTypID=(/'pool ','chain regrow ',&
145 'multi-bond ','phi ','theta ',&
146 'side chain ','total '/)
149 ! The following is just to define auxiliary variables used in angle conversion
152 pi=4.0D0*datan(1.0D0)
157 rad2deg=1.0D0/deg2rad
158 angmin=10.0D0*deg2rad
185 !rc for write_rmsbank1
187 !dr include secondary structure prediction bias
198 #if defined(WHAM_RUN) || defined(CLUSTER)
202 ! CSA I/O units (separated from others especially for Jooyoung)
213 icsa_bank_reminimized=38
216 !rc for ifc error 118
256 iiontran=403 ! this is parameter file for transition metals
259 #if defined(WHAM_RUN) || defined(CLUSTER)
261 ! setting the mpi variables for WHAM
268 ! Set default weights of the energy terms.
270 wsc=1.0D0 ! in wham: wlong=1.0D0
279 ! print '(a,$)','Inside initialize'
280 ! call memmon_print_usage()
314 ! athet(j,i,ichir1,ichir2)=0.0D0
315 ! bthet(j,i,ichir1,ichir2)=0.0D0
335 ! gaussc(l,k,j,i)=0.0D0
343 ! do i=-maxtor,maxtor
345 !c write (iout,*) "TU DOCHODZE",i,itortyp(i)
347 ! do j=-maxtor,maxtor
349 ! v1(k,j,i,iblock)=0.0D0
350 ! v2(k,j,i,iblock)=0.0D0
356 ! do i=-maxtor,maxtor
357 ! do j=-maxtor,maxtor
358 ! do k=-maxtor,maxtor
360 ! v1c(1,l,i,j,k,iblock)=0.0D0
361 ! v1s(1,l,i,j,k,iblock)=0.0D0
362 ! v1c(2,l,i,j,k,iblock)=0.0D0
363 ! v1s(2,l,i,j,k,iblock)=0.0D0
367 ! v2c(m,l,i,j,k,iblock)=0.0D0
368 ! v2s(m,l,i,j,k,iblock)=0.0D0
380 ! Initialize the bridge arrays
399 ! Initialize variables used in minimization.
408 ! Initialize the variables responsible for the mode of gradient storage.
414 allocate(iww(max_eneW))
417 if (print_order(i).eq.j) then
418 iww(print_order(i))=j
426 #if defined(WHAM_RUN) || defined(CLUSTER)
429 ! allocate(ww0(max_eneW))
430 ! ww0 = reshape((/1.0d0,1.0d0,1.0d0,1.0d0,1.0d0,1.0d0,1.0d0,1.0d0,&
431 ! 1.0d0,1.0d0,1.0d0,1.0d0,1.0d0,1.0d0,1.0d0,1.0d0,0.4d0,1.0d0,&
432 ! 1.0d0,0.0d0,0.0/), shape(ww0))
435 ! Set timers and counters for the respective routines
455 ! Initialize constants used to split the energy into long- and short-range
461 nprint_ene=nprint_ene-1
464 end subroutine initialize
465 !-----------------------------------------------------------------------------
466 subroutine init_int_table
468 use geometry, only:int_bounds1
471 ! implicit real*8 (a-h,o-z)
472 ! include 'DIMENSIONS'
475 integer,dimension(15) :: blocklengths,displs
477 ! include 'COMMON.CONTROL'
478 ! include 'COMMON.SETUP'
479 ! include 'COMMON.CHAIN'
480 ! include 'COMMON.INTERACT'
481 ! include 'COMMON.LOCAL'
482 ! include 'COMMON.SBRIDGE'
483 ! include 'COMMON.TORCNSTR'
484 ! include 'COMMON.IOUNITS'
485 ! include 'COMMON.DERIV'
486 ! include 'COMMON.CONTACTS'
487 !el integer,dimension(0:nfgtasks) :: iturn3_start_all,iturn3_end_all,&
488 !el iturn4_start_all,iturn4_end_all,iatel_s_all,iatel_e_all !(0:max_fg_procs)
489 !el integer,dimension(nres,0:nfgtasks) :: ielstart_all,&
490 !el ielend_all !(maxres,0:max_fg_procs-1)
491 !el integer,dimension(0:nfgtasks-1) :: ntask_cont_from_all,&
492 !el ntask_cont_to_all !(0:max_fg_procs-1),
493 !el integer,dimension(0:nfgtasks-1,0:nfgtasks-1) :: itask_cont_from_all,&
494 !el itask_cont_to_all !(0:max_fg_procs-1,0:max_fg_procs-1)
496 !el common /przechowalnia/ iturn3_start_all,iturn3_end_all,&
497 !el iturn4_start_all,iturn4_end_all,iatel_s_all,iatel_e_all,&
498 !el ielstart_all,ielend_all,ntask_cont_from_all,itask_cont_from_all,&
499 !el ntask_cont_to_all,itask_cont_to_all
501 integer :: FG_GROUP,CONT_FROM_GROUP,CONT_TO_GROUP
502 logical :: scheck,lprint,flag
505 integer :: ind_scint=0,ind_scint_old,ii,jj,i,j,iint,itmp
506 integer :: ind_scint_nucl=0
508 integer :: my_sc_int(0:nfgtasks-1),my_ele_int(0:nfgtasks-1)
509 integer :: my_sc_intt(0:nfgtasks),my_ele_intt(0:nfgtasks)
510 integer :: n_sc_int_tot,my_sc_inde,my_sc_inds,ind_sctint,npept
511 integer :: n_sc_int_tot_nucl,my_sc_inde_nucl,my_sc_inds_nucl, &
512 ind_sctint_nucl,npept_nucl
514 integer :: nele_int_tot,my_ele_inds,my_ele_inde,ind_eleint_old,&
515 ind_eleint,ijunk,nele_int_tot_vdw,my_ele_inds_vdw,&
516 my_ele_inde_vdw,ind_eleint_vdw,ind_eleint_vdw_old,&
517 nscp_int_tot,my_scp_inds,my_scp_inde,ind_scpint,&
518 ind_scpint_old,nsumgrad,nlen,ngrad_start,ngrad_end,&
519 ierror,k,ierr,iaux,ncheck_to,ncheck_from,ind_typ,&
520 ichunk,int_index_old,ibra
521 integer :: nele_int_tot_nucl,my_ele_inds_nucl,my_ele_inde_nucl,&
522 ind_eleint_old_nucl,ind_eleint_nucl,nele_int_tot_vdw_nucl,&
523 my_ele_inds_vdw_nucl,my_ele_inde_vdw_nucl,ind_eleint_vdw_nucl,&
524 ind_eleint_vdw_old_nucl,nscp_int_tot_nucl,my_scp_inds_nucl,&
525 my_scp_inde_nucl,ind_scpint_nucl,ind_scpint_old_nucl,impishi
526 integer,dimension(nres,nres) :: remmat
527 ! integer,dimension(5) :: nct_molec,nnt_molec
528 !el allocate(itask_cont_from(0:nfgtasks-1)) !(0:max_fg_procs-1)
529 !el allocate(itask_cont_to(0:nfgtasks-1)) !(0:max_fg_procs-1)
531 !... Determine the numbers of start and end SC-SC interaction
532 !... to deal with by current processor.
533 !write (iout,*) '******INIT_INT_TABLE nres=',nres,' nnt=',nnt,' nct=',nct
535 itask_cont_from(i)=fg_rank
536 itask_cont_to(i)=fg_rank
541 if (nres_molec(i).eq.0) cycle
542 itmp=itmp+nres_molec(i)
543 if (itype(itmp,i).eq.ntyp1_molec(i)) then
549 ! nct_molec(1)=nres_molec(1)-1
552 itmp=itmp+nres_molec(i-1)
553 if (itype(itmp+1,i).eq.ntyp1_molec(i)) then
559 print *,"nres_molec",nres_molec(:)
560 print *,"nnt_molec",nnt_molec(:)
561 print *,"nct_molec",nct_molec(:)
564 write (iout,*)'INIT_INT_TABLE nres=',nres,' nnt=',nnt,' nct=',nct
565 n_sc_int_tot=(nct_molec(1)-nnt+1)*(nct_molec(1)-nnt)/2-nss
566 call int_bounds(n_sc_int_tot,my_sc_inds,my_sc_inde)
567 !write (iout,*) 'INIT_INT_TABLE nres=',nres,' nnt=',nnt,' nct=',nct
569 write (iout,*) 'Processor',fg_rank,' CG group',kolor,&
570 ' absolute rank',MyRank,&
571 ' n_sc_int_tot',n_sc_int_tot,' my_sc_inds=',my_sc_inds,&
572 ' my_sc_inde',my_sc_inde
577 if(.not.allocated(ielstart_all)) then
578 !el common /przechowalnia/
579 allocate(iturn3_start_all(0:nfgtasks))
580 allocate(iturn3_end_all(0:nfgtasks))
581 allocate(iturn4_start_all(0:nfgtasks))
582 allocate(iturn4_end_all(0:nfgtasks))
583 allocate(iatel_s_all(0:nfgtasks))
584 allocate(iatel_e_all(0:nfgtasks))
585 allocate(ielstart_all(nres,0:nfgtasks-1))
586 allocate(ielend_all(nres,0:nfgtasks-1))
588 allocate(ntask_cont_from_all(0:nfgtasks-1))
589 allocate(ntask_cont_to_all(0:nfgtasks-1))
590 allocate(itask_cont_from_all(0:nfgtasks-1,0:nfgtasks-1))
591 allocate(itask_cont_to_all(0:nfgtasks-1,0:nfgtasks-1))
595 print *,"NCT",nct_molec(1),nct
596 do i=1,nres !el !maxres
610 !d write (iout,*) 'ns=',ns,' nss=',nss,' ihpb,jhpb',
611 !d & (ihpb(i),jhpb(i),i=1,nss)
612 ! print *,nnt,nct_molec(1)
613 do i=nnt,nct_molec(1)-1
618 if (ihpb(ii).eq.i+nres) then
625 ! print *,'i=',i,' scheck=',scheck,' jj=',jj
626 !d write (iout,*) 'i=',i,' scheck=',scheck,' jj=',jj
630 ! write (iout,*) 'jj=i+1'
631 call int_partition(ind_scint,my_sc_inds,my_sc_inde,i,&
632 iatsc_s,iatsc_e,i+2,nct_molec(1),nint_gr(i),istart(i,1),iend(i,1),*12)
638 else if (jj.eq.nct_molec(1)) then
640 ! write (iout,*) 'jj=nct'
641 call int_partition(ind_scint,my_sc_inds,my_sc_inde,i,&
642 iatsc_s,iatsc_e,i+1,nct_molec(1)-1,nint_gr(i),istart(i,1),iend(i,1),*12)
646 iend(i,1)=nct_molecule(1)-1
650 call int_partition(ind_scint,my_sc_inds,my_sc_inde,i,&
651 iatsc_s,iatsc_e,i+1,jj-1,nint_gr(i),istart(i,1),iend(i,1),*12)
653 call int_partition(ind_scint,my_sc_inds,my_sc_inde,i,&
654 iatsc_s,iatsc_e,jj+1,nct_molec(1),nint_gr(i),istart(i,ii),iend(i,ii),*12)
661 iend(i,2)=nct_molec(1)
666 ! print *,"i for EVDW",iatsc_s,iatsc_e,istart(i,1),iend(i,1),&
667 ! i+1,nct_molec(1),nint_gr(i),ind_scint,my_sc_inds,my_sc_inde,i
668 call int_partition(ind_scint,my_sc_inds,my_sc_inde,i,&
669 iatsc_s,iatsc_e,i+1,nct_molec(1),nint_gr(i), &
670 istart(i,1),iend(i,1),*12)
671 ! print *,"i for EVDW",iatsc_s,iatsc_e,istart(i,1),iend(i,1)
675 iend(i,1)=nct_molec(1)
676 ind_scint=ind_scint+nct_molec(1)-i
680 ind_scint_old=ind_scint
684 ! print *,"i for EVDW",iatsc_s,iatsc_e,istart(i,1),iend(i,1)
690 if (iatsc_s.eq.0) iatsc_s=1
691 !----------------- scaling for nucleic acid GB
692 n_sc_int_tot_nucl=(nct_molec(2)-nnt_molec(2)+1)*(nct_molec(2)-nnt_molec(2))/2
693 call int_bounds(n_sc_int_tot_nucl,my_sc_inds_nucl,my_sc_inde_nucl)
694 !write (iout,*) 'INIT_INT_TABLE nres=',nres,' nnt=',nnt,' nct=',nct
696 write (iout,*) 'Processor',fg_rank,' CG group',kolor,&
697 ' absolute rank',MyRank,&
698 ' n_sc_int_tot',n_sc_int_tot_nucl,' my_sc_inds=',my_sc_inds_nucl,&
699 ' my_sc_inde',my_sc_inde_nucl
703 do i=1,nres !el !maxres
711 iscpstart_nucl(i,j)=0
715 do i=nnt_molec(2),nct_molec(2)-1
717 call int_partition(ind_scint_nucl,my_sc_inds_nucl,my_sc_inde_nucl,i,&
718 iatsc_s_nucl,iatsc_e_nucl,i+1,nct_molec(2),nint_gr_nucl(i), &
719 istart_nucl(i,1),iend_nucl(i,1),*112)
720 print *,istart_nucl(i,1)
723 if (iatsc_s_nucl.eq.0) iatsc_s_nucl=1
724 print *,"tu mam",iatsc_s_nucl,iatsc_e_nucl
727 if (lprint) write (*,*) 'Processor',fg_rank,' CG Group',kolor,&
728 ' absolute rank',myrank,' iatsc_s=',iatsc_s,' iatsc_e=',iatsc_e
732 write (iout,'(a)') 'Interaction array:'
734 write (iout,'(i3,2(2x,2i3))') &
735 i,(istart(i,iint),iend(i,iint),iint=1,nint_gr(i))
739 write (iout,'(a)') 'Interaction array2:'
740 do i=iatsc_s_nucl,iatsc_e_nucl
741 write (iout,'(i3,2(2x,2i4))') &
742 i,(istart_nucl(i,iint),iend_nucl(i,iint),iint=1,nint_gr_nucl(i))
745 ispp=4 !?? wham ispp=2
747 ! Now partition the electrostatic-interaction array
748 if (nres_molec(1).eq.0) then
750 elseif (itype(nres_molec(1),1).eq.ntyp1_molec(1)) then
751 npept=nres_molec(1)-nnt-1
753 npept=nres_molec(1)-nnt
755 nele_int_tot=(npept-ispp)*(npept-ispp+1)/2
756 call int_bounds(nele_int_tot,my_ele_inds,my_ele_inde)
758 write (*,*) 'Processor',fg_rank,' CG group',kolor,&
759 ' absolute rank',MyRank,&
760 ' nele_int_tot',nele_int_tot,' my_ele_inds=',my_ele_inds,&
761 ' my_ele_inde',my_ele_inde
766 ! if (itype(nres_molec(1),1).eq.ntyp1_molec(1)) then
767 ! nct_molec(1)=nres_molec(1)-1
769 ! nct_molec(1)=nres_molec(1)
771 ! print *,"nct",nct,nct_molec(1),itype(nres_molec(1),1),ntyp_molec(1)
772 do i=nnt,nct_molec(1)-3
774 call int_partition(ind_eleint,my_ele_inds,my_ele_inde,i,&
775 iatel_s,iatel_e,i+ispp,nct_molec(1)-1,ijunk,ielstart(i),ielend(i),*13)
778 if (iatel_s.eq.0) iatel_s=1
779 !----------now nucleic acid
780 ! if (itype(nres_molec(2),2).eq.ntyp1_molec(2)) then
781 npept_nucl=nct_molec(2)-nnt_molec(2)
783 ! npept_nucl=nct_molec(2)-nnt_molec(2)
785 nele_int_tot_nucl=(npept_nucl-ispp)*(npept_nucl-ispp+1)/2
786 call int_bounds(nele_int_tot_nucl,my_ele_inds_nucl,my_ele_inde_nucl)
788 write (*,*) 'Processor',fg_rank,' CG group',kolor,&
789 ' absolute rank',MyRank,&
790 ' nele_int_tot',nele_int_tot,' my_ele_inds=',my_ele_inds,&
791 ' my_ele_inde',my_ele_inde
795 ind_eleint_old_nucl=0
796 ! if (itype(nres_molec(1),1).eq.ntyp1_molec(1)) then
797 ! nct_molec(1)=nres_molec(1)-1
799 ! nct_molec(1)=nres_molec(1)
801 ! print *,"nct",nct,nct_molec(1),itype(nres_molec(1),1),ntyp_molec(1)
802 do i=nnt_molec(2),nct_molec(2)-3
804 call int_partition(ind_eleint_nucl,my_ele_inds_nucl,my_ele_inde_nucl,i,&
805 iatel_s_nucl,iatel_e_nucl,i+ispp,nct_molec(2)-1,&
806 ijunk,ielstart_nucl(i),ielend_nucl(i),*113)
809 if (iatel_s_nucl.eq.0) iatel_s_nucl=1
811 nele_int_tot_vdw=(npept-2)*(npept-2+1)/2
812 ! write (iout,*) "nele_int_tot_vdw",nele_int_tot_vdw
813 call int_bounds(nele_int_tot_vdw,my_ele_inds_vdw,my_ele_inde_vdw)
814 ! write (iout,*) "my_ele_inds_vdw",my_ele_inds_vdw,
815 ! & " my_ele_inde_vdw",my_ele_inde_vdw
820 do i=nnt,nct_molec(1)-3
822 call int_partition(ind_eleint_vdw,my_ele_inds_vdw,&
824 iatel_s_vdw,iatel_e_vdw,i+2,nct_molec(1)-1,ijunk,ielstart_vdw(i),&
826 ! write (iout,*) i," ielstart_vdw",ielstart_vdw(i),
827 ! & " ielend_vdw",ielend_vdw(i)
829 if (iatel_s_vdw.eq.0) iatel_s_vdw=1
831 if (iatel_s.eq.0) iatel_s=1
832 if (iatel_s_vdw.eq.0) iatel_s_vdw=1
833 nele_int_tot_vdw_nucl=(npept_nucl-2)*(npept_nucl-2+1)/2
834 ! write (iout,*) "nele_int_tot_vdw",nele_int_tot_vdw
835 call int_bounds(nele_int_tot_vdw_nucl,my_ele_inds_vdw_nucl,&
836 my_ele_inde_vdw_nucl)
837 ! write (iout,*) "my_ele_inds_vdw",my_ele_inds_vdw,
838 ! & " my_ele_inde_vdw",my_ele_inde_vdw
839 ind_eleint_vdw_nucl=0
840 ind_eleint_vdw_old_nucl=0
843 do i=nnt_molec(2),nct_molec(2)-3
845 call int_partition(ind_eleint_vdw_nucl,my_ele_inds_vdw_nucl,&
846 my_ele_inde_vdw_nucl,i,&
847 iatel_s_vdw_nucl,iatel_e_vdw_nucl,i+2,nct_molec(2)-1,&
848 ijunk,ielstart_vdw_nucl(i),&
850 ! write (iout,*) i," ielstart_vdw",ielstart_vdw(i),
851 ! & " ielend_vdw",ielend_vdw(i)
853 if (iatel_s_vdw.eq.0) iatel_s_vdw_nucl=1
858 iatel_e=nct_molec(1)-5 ! ?? wham iatel_e=nct-3
860 ielstart(i)=i+4 ! ?? wham +2
861 ielend(i)=nct_molec(1)-1
864 iatel_e_vdw=nct_molec(1)-3
865 do i=iatel_s_vdw,iatel_e_vdw
867 ielend_vdw(i)=nct_molec(1)-1
871 write (*,'(a)') 'Processor',fg_rank,' CG group',kolor,&
872 ' absolute rank',MyRank
873 write (iout,*) 'Electrostatic interaction array:'
875 write (iout,'(i3,2(2x,2i3))') i,ielstart(i),ielend(i)
881 ! Partition the SC-p interaction array
883 nscp_int_tot=(npept-iscp+1)*(npept-iscp+1)
884 call int_bounds(nscp_int_tot,my_scp_inds,my_scp_inde)
885 if (lprint) write (iout,*) 'Processor',fg_rank,' CG group',kolor,&
886 ' absolute rank',myrank,&
887 ' nscp_int_tot',nscp_int_tot,' my_scp_inds=',my_scp_inds,&
888 ' my_scp_inde',my_scp_inde
893 do i=nnt,nct_molec(1)-1
894 if (i.lt.nnt+iscp) then
895 !d write (iout,*) 'i.le.nnt+iscp'
896 call int_partition(ind_scpint,my_scp_inds,my_scp_inde,i,&
897 iatscp_s,iatscp_e,i+iscp,nct_molec(1),nscp_gr(i),iscpstart(i,1),&
899 else if (i.gt.nct-iscp) then
900 !d write (iout,*) 'i.gt.nct-iscp'
901 call int_partition(ind_scpint,my_scp_inds,my_scp_inde,i,&
902 iatscp_s,iatscp_e,nnt,i-iscp,nscp_gr(i),iscpstart(i,1),&
905 call int_partition(ind_scpint,my_scp_inds,my_scp_inde,i,&
906 iatscp_s,iatscp_e,nnt,i-iscp,nscp_gr(i),iscpstart(i,1),&
909 call int_partition(ind_scpint,my_scp_inds,my_scp_inde,i,&
910 iatscp_s,iatscp_e,i+iscp,nct_molec(1),nscp_gr(i),iscpstart(i,ii),&
915 print *,"before inloop3",iatscp_s,iatscp_e,iscp_nucl
916 nscp_int_tot_nucl=(npept_nucl-iscp_nucl+1)*(npept_nucl-iscp_nucl+1)
917 call int_bounds(nscp_int_tot_nucl,my_scp_inds_nucl,my_scp_inde_nucl)
918 if (lprint) write (iout,*) 'Processor',fg_rank,' CG group',kolor,&
919 ' absolute rank',myrank,&
920 ' nscp_int_tot',nscp_int_tot_nucl,' my_scp_inds=',my_scp_inds_nucl,&
921 ' my_scp_inde',my_scp_inde_nucl
922 print *,"nscp_int_tot_nucl",nscp_int_tot_nucl,my_scp_inds_nucl,my_scp_inde_nucl
926 ind_scpint_old_nucl=0
927 do i=nnt_molec(2),nct_molec(2)-1
928 print *,"inloop3",i,nnt_molec(2)+iscp,nct_molec(2)-iscp
929 if (i.lt.nnt_molec(2)+iscp) then
930 !d write (iout,*) 'i.le.nnt+iscp'
931 call int_partition(ind_scpint_nucl,my_scp_inds_nucl,&
932 my_scp_inde_nucl,i,iatscp_s_nucl,iatscp_e_nucl,i+iscp,&
933 nct_molec(2),nscp_gr_nucl(i),iscpstart_nucl(i,1),&
934 iscpend_nucl(i,1),*114)
935 else if (i.gt.nct_molec(2)-iscp) then
936 !d write (iout,*) 'i.gt.nct-iscp'
937 call int_partition(ind_scpint_nucl,my_scp_inds_nucl,&
939 iatscp_s_nucl,iatscp_e_nucl,nnt_molec(2),i-iscp,nscp_gr_nucl(i),&
940 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,nnt_molec(2),&
945 i-iscp,nscp_gr_nucl(i),iscpstart_nucl(i,1),&
946 iscpend_nucl(i,1),*114)
948 call int_partition(ind_scpint_nucl,my_scp_inds_nucl,&
949 my_scp_inde_nucl,i,iatscp_s_nucl,iatscp_e_nucl,i+iscp,&
950 nct_molec(2),nscp_gr_nucl(i),iscpstart_nucl(i,ii),&
951 iscpend_nucl(i,ii),*114)
955 print *, "after inloop3",iatscp_s_nucl,iatscp_e_nucl
956 if (iatscp_s_nucl.eq.0) iatscp_s_nucl=1
959 iatscp_e=nct_molec(1)-1
960 do i=nnt,nct_molec(1)-1
961 if (i.lt.nnt+iscp) then
963 iscpstart(i,1)=i+iscp
964 iscpend(i,1)=nct_molec(1)
965 elseif (i.gt.nct-iscp) then
973 iscpstart(i,2)=i+iscp
974 iscpend(i,2)=nct_molec(1)
978 if (iatscp_s.eq.0) iatscp_s=1
980 write (iout,'(a)') 'SC-p interaction array:'
981 do i=iatscp_s,iatscp_e
982 write (iout,'(i3,2(2x,2i3))') &
983 i,(iscpstart(i,j),iscpend(i,j),j=1,nscp_gr(i))
986 ! Partition local interactions
988 call int_bounds(nres_molec(1)-2,loc_start,loc_end)
989 loc_start=loc_start+1
991 call int_bounds(nres_molec(2)-2,loc_start_nucl,loc_end_nucl)
992 loc_start_nucl=loc_start_nucl+1+nres_molec(1)
993 loc_end_nucl=loc_end_nucl+1+nres_molec(1)
994 call int_bounds(nres_molec(1)-2,ithet_start,ithet_end)
995 ithet_start=ithet_start+2
996 ithet_end=ithet_end+2
997 call int_bounds(nres_molec(2)-2,ithet_nucl_start,ithet_nucl_end)
998 ithet_nucl_start=ithet_nucl_start+2+nres_molec(1)
999 ithet_nucl_end=ithet_nucl_end+2+nres_molec(1)
1000 call int_bounds(nct_molec(1)-nnt-2,iturn3_start,iturn3_end)
1001 iturn3_start=iturn3_start+nnt
1002 iphi_start=iturn3_start+2
1003 iturn3_end=iturn3_end+nnt
1004 iphi_end=iturn3_end+2
1005 iturn3_start=iturn3_start-1
1006 if (iturn3_start.eq.0) iturn3_start=1
1007 iturn3_end=iturn3_end-1
1008 call int_bounds(nct_molec(2)-nnt_molec(2)-2,iphi_nucl_start,iphi_nucl_end)
1009 iphi_nucl_start=iphi_nucl_start+nnt_molec(2)+2
1010 iphi_nucl_end=iphi_nucl_end+nnt_molec(2)+2
1011 print *,"KURDE",iphi_nucl_start,iphi_nucl_end
1012 call int_bounds(nres_molec(1)-3,itau_start,itau_end)
1013 itau_start=itau_start+3
1015 call int_bounds(nres_molec(1)-3,iphi1_start,iphi1_end)
1016 iphi1_start=iphi1_start+3
1017 iphi1_end=iphi1_end+3
1018 call int_bounds(nct_molec(1)-nnt-3,iturn4_start,iturn4_end)
1019 iturn4_start=iturn4_start+nnt
1020 iphid_start=iturn4_start+2
1021 iturn4_end=iturn4_end+nnt
1022 iphid_end=iturn4_end+2
1023 iturn4_start=iturn4_start-1
1024 iturn4_end=iturn4_end-1
1025 if (iturn4_start.eq.0) iturn4_start=1
1026 ! print *,"TUTUTU",nres_molec(1),nres
1027 call int_bounds(nres_molec(1)-2,ibond_start,ibond_end)
1028 ibond_start=ibond_start+1
1029 ibond_end=ibond_end+1
1030 ! print *,ibond_start,ibond_end
1031 call int_bounds(nct_molec(1)-nnt,ibondp_start,ibondp_end)
1032 ibondp_start=ibondp_start+nnt
1033 ibondp_end=ibondp_end+nnt
1034 call int_bounds(nres_molec(2)-2,ibond_nucl_start,ibond_nucl_end)
1035 ibond_nucl_start=ibond_nucl_start+nnt_molec(2)-1
1036 ibond_nucl_end=ibond_nucl_end+nnt_molec(2)-1
1037 print *,"NUCLibond",ibond_nucl_start,ibond_nucl_end
1038 if (nres_molec(2).ne.0) then
1039 print *, "before devision",nnt_molec(2),nct_molec(2)-nnt_molec(2)
1040 call int_bounds(nres_molec(2)-1,ibondp_nucl_start,ibondp_nucl_end)
1041 ibondp_nucl_start=ibondp_nucl_start+nnt_molec(2)-1
1042 ibondp_nucl_end=ibondp_nucl_end+nnt_molec(2)-1
1047 print *,"NUCLibond2",ibondp_nucl_start,ibondp_nucl_end
1050 call int_bounds1(nres_molec(1)-1,ivec_start,ivec_end)
1051 ! print *,"Processor",myrank,fg_rank,fg_rank1,
1052 ! & " ivec_start",ivec_start," ivec_end",ivec_end
1053 iset_start=loc_start+2
1055 call int_bounds(nres_molec(1),ilip_start,ilip_end)
1056 ilip_start=ilip_start
1058 call int_bounds(nres_molec(1)-1,itube_start,itube_end)
1059 itube_start=itube_start
1061 if (ndih_constr.eq.0) then
1065 call int_bounds(ndih_constr,idihconstr_start,idihconstr_end)
1067 if (ntheta_constr.eq.0) then
1068 ithetaconstr_start=1
1072 (ntheta_constr,ithetaconstr_start,ithetaconstr_end)
1074 ! HERE MAKING LISTS FOR MARTINI
1077 itmp=itmp+nres_molec(i)
1080 ! call int_bounds(nres_molec(4)-1,ilipbond_start,ilipbond_end)
1081 ilipbond_start=1+itmp
1082 ilipbond_end=nres_molec(4)-1+itmp
1084 call int_bounds(nres_molec(4)-1,ilipbond_start_tub,ilipbond_end_tub)
1085 ilipbond_start_tub=1+itmp
1086 ilipbond_end_tub=nres_molec(4)-1+itmp
1088 ! call int_bounds(nres_molec(4)-2,ilipang_start,ilipang_end)
1089 ilipang_start=2+itmp
1090 ilipang_end=itmp+nres_molec(4)-1
1091 ! create LJ LIST MAXIMUM
1092 ! Eliminate branching from list
1094 do i=1+itmp,nres_molec(4)-1+itmp
1095 if (itype(i,4).eq.12) ibra=i
1096 if (itype(i,4).eq.ntyp1_molec(4)-1) then
1097 ! remmat(ibra-1,i+1)=1
1099 ! remmat(ibra+1,i+1)=1
1103 if (.not.allocated(mlipljlisti)) then
1104 allocate (mlipljlisti(nres_molec(4)*nres_molec(4)/2))
1105 allocate (mlipljlistj(nres_molec(4)*nres_molec(4)/2))
1107 do i=1+itmp,nres_molec(4)-1+itmp
1108 do j=i+2,nres_molec(4)+itmp
1109 if ((itype(i,4).le.ntyp_molec(4)).and.(itype(j,4).le.ntyp_molec(4))&
1110 .and.(remmat(i,j).eq.0)) then
1111 maxljliplist=maxljliplist+1
1112 mlipljlisti(maxljliplist)=i
1113 mlipljlistj(maxljliplist)=j
1114 if (energy_dec) print *,i,j,remmat(i,j),"lj lip list"
1118 ! split the bound of the list
1119 call int_bounds(maxljliplist,iliplj_start,iliplj_end)
1120 iliplj_start=iliplj_start
1121 iliplj_end=iliplj_end
1122 ! now the electrostatic list
1124 if (.not.allocated(mlipeleclisti)) then
1125 allocate (mlipeleclisti(nres_molec(4)*nres_molec(4)/2))
1126 allocate (mlipeleclistj(nres_molec(4)*nres_molec(4)/2))
1128 do i=1+itmp,nres_molec(4)-1+itmp
1129 do j=i+2,nres_molec(4)+itmp
1130 if ((itype(i,4).le.4).and.(itype(j,4).le.4)) then
1131 maxelecliplist=maxelecliplist+1
1132 mlipeleclisti(maxelecliplist)=i
1133 mlipeleclistj(maxelecliplist)=j
1137 call int_bounds(maxelecliplist,ilip_elec_start,ilipelec_end)
1138 ilip_elec_start=ilip_elec_start
1139 ilipelec_end=ilipelec_end
1140 ! nsumgrad=(nres-nnt)*(nres-nnt+1)/2
1142 nsumgrad=(nres-nnt)*(nres-nnt+1)/2
1144 call int_bounds(nsumgrad,ngrad_start,ngrad_end)
1145 igrad_start=((2*nlen+1) &
1146 -sqrt(float((2*nlen-1)**2-8*(ngrad_start-1))))/2
1147 igrad_end=((2*nlen+1) &
1148 -sqrt(float((2*nlen-1)**2-8*(ngrad_end-1))))/2
1149 !el allocate(jgrad_start(igrad_start:igrad_end))
1150 !el allocate(jgrad_end(igrad_start:igrad_end)) !(maxres)
1151 jgrad_start(igrad_start)= &
1152 ngrad_start-(2*nlen-igrad_start)*(igrad_start-1)/2 &
1154 jgrad_end(igrad_start)=nres
1155 if (igrad_end.gt.igrad_start) jgrad_start(igrad_end)=igrad_end+1
1156 jgrad_end(igrad_end)=ngrad_end-(2*nlen-igrad_end)*(igrad_end-1)/2 &
1158 do i=igrad_start+1,igrad_end-1
1163 write (*,*) 'Processor:',fg_rank,' CG group',kolor,&
1164 ' absolute rank',myrank,&
1165 ' loc_start',loc_start,' loc_end',loc_end,&
1166 ' ithet_start',ithet_start,' ithet_end',ithet_end,&
1167 ' iphi_start',iphi_start,' iphi_end',iphi_end,&
1168 ' iphid_start',iphid_start,' iphid_end',iphid_end,&
1169 ' ibond_start',ibond_start,' ibond_end',ibond_end,&
1170 ' ibondp_start',ibondp_start,' ibondp_end',ibondp_end,&
1171 ' iturn3_start',iturn3_start,' iturn3_end',iturn3_end,&
1172 ' iturn4_start',iturn4_start,' iturn4_end',iturn4_end,&
1173 ' ivec_start',ivec_start,' ivec_end',ivec_end,&
1174 ' iset_start',iset_start,' iset_end',iset_end,&
1175 ' idihconstr_start',idihconstr_start,' idihconstr_end',&
1177 write (*,*) 'Processor:',fg_rank,myrank,' igrad_start',&
1178 igrad_start,' igrad_end',igrad_end,' ngrad_start',ngrad_start,&
1179 ' ngrad_end',ngrad_end
1180 ! do i=igrad_start,igrad_end
1181 ! write(*,*) 'Processor:',fg_rank,myrank,i,&
1182 ! jgrad_start(i),jgrad_end(i)
1185 if (nfgtasks.gt.1) then
1186 call MPI_Allgather(ivec_start,1,MPI_INTEGER,ivec_displ(0),1,&
1187 MPI_INTEGER,FG_COMM1,IERROR)
1188 iaux=ivec_end-ivec_start+1
1189 call MPI_Allgather(iaux,1,MPI_INTEGER,ivec_count(0),1,&
1190 MPI_INTEGER,FG_COMM1,IERROR)
1191 call MPI_Allgather(iset_start-2,1,MPI_INTEGER,iset_displ(0),1,&
1192 MPI_INTEGER,FG_COMM,IERROR)
1193 iaux=iset_end-iset_start+1
1194 call MPI_Allgather(iaux,1,MPI_INTEGER,iset_count(0),1,&
1195 MPI_INTEGER,FG_COMM,IERROR)
1196 call MPI_Allgather(ibond_start,1,MPI_INTEGER,ibond_displ(0),1,&
1197 MPI_INTEGER,FG_COMM,IERROR)
1198 iaux=ibond_end-ibond_start+1
1199 call MPI_Allgather(iaux,1,MPI_INTEGER,ibond_count(0),1,&
1200 MPI_INTEGER,FG_COMM,IERROR)
1201 call MPI_Allgather(ithet_start,1,MPI_INTEGER,ithet_displ(0),1,&
1202 MPI_INTEGER,FG_COMM,IERROR)
1203 iaux=ithet_end-ithet_start+1
1204 call MPI_Allgather(iaux,1,MPI_INTEGER,ithet_count(0),1,&
1205 MPI_INTEGER,FG_COMM,IERROR)
1206 call MPI_Allgather(iphi_start,1,MPI_INTEGER,iphi_displ(0),1,&
1207 MPI_INTEGER,FG_COMM,IERROR)
1208 iaux=iphi_end-iphi_start+1
1209 call MPI_Allgather(iaux,1,MPI_INTEGER,iphi_count(0),1,&
1210 MPI_INTEGER,FG_COMM,IERROR)
1211 call MPI_Allgather(iphi1_start,1,MPI_INTEGER,iphi1_displ(0),1,&
1212 MPI_INTEGER,FG_COMM,IERROR)
1213 iaux=iphi1_end-iphi1_start+1
1214 call MPI_Allgather(iaux,1,MPI_INTEGER,iphi1_count(0),1,&
1215 MPI_INTEGER,FG_COMM,IERROR)
1222 call MPI_Allgather(iturn3_start,1,MPI_INTEGER,&
1223 iturn3_start_all(0),1,MPI_INTEGER,FG_COMM,IERROR)
1224 call MPI_Allgather(iturn4_start,1,MPI_INTEGER,&
1225 iturn4_start_all(0),1,MPI_INTEGER,FG_COMM,IERROR)
1226 call MPI_Allgather(iturn3_end,1,MPI_INTEGER,&
1227 iturn3_end_all(0),1,MPI_INTEGER,FG_COMM,IERROR)
1228 call MPI_Allgather(iturn4_end,1,MPI_INTEGER,&
1229 iturn4_end_all(0),1,MPI_INTEGER,FG_COMM,IERROR)
1230 call MPI_Allgather(iatel_s,1,MPI_INTEGER,&
1231 iatel_s_all(0),1,MPI_INTEGER,FG_COMM,IERROR)
1232 call MPI_Allgather(iatel_e,1,MPI_INTEGER,&
1233 iatel_e_all(0),1,MPI_INTEGER,FG_COMM,IERROR)
1234 call MPI_Allgather(ielstart(1),nres,MPI_INTEGER,&
1235 ielstart_all(1,0),nres,MPI_INTEGER,FG_COMM,IERROR)
1236 call MPI_Allgather(ielend(1),nres,MPI_INTEGER,&
1237 ielend_all(1,0),nres,MPI_INTEGER,FG_COMM,IERROR)
1239 write (iout,*) "iatel_s_all",(iatel_s_all(i),i=0,nfgtasks)
1240 write (iout,*) "iatel_e_all",(iatel_e_all(i),i=0,nfgtasks)
1241 write (iout,*) "iturn3_start_all",&
1242 (iturn3_start_all(i),i=0,nfgtasks-1)
1243 write (iout,*) "iturn3_end_all",&
1244 (iturn3_end_all(i),i=0,nfgtasks-1)
1245 write (iout,*) "iturn4_start_all",&
1246 (iturn4_start_all(i),i=0,nfgtasks-1)
1247 write (iout,*) "iturn4_end_all",&
1248 (iturn4_end_all(i),i=0,nfgtasks-1)
1249 write (iout,*) "The ielstart_all array"
1251 ! if (iturn3_start_all(i).le.0) iturn3_start_all(i)=1
1252 ! if (iturn4_start_all(i).le.0) iturn4_start_all(i)=1
1255 write (iout,'(20i4)') i,(ielstart_all(i,j),j=0,nfgtasks-1)
1257 write (iout,*) "The ielend_all array"
1259 write (iout,'(20i4)') i,(ielend_all(i,j),j=0,nfgtasks-1)
1265 itask_cont_from(0)=fg_rank
1266 itask_cont_to(0)=fg_rank
1268 !el allocate(iturn3_sent(4,iturn3_start:iturn3_end))
1269 !el allocate(iturn4_sent(4,iturn4_start:iturn4_end)) !(4,maxres)
1270 do ii=iturn3_start,iturn3_end
1271 call add_int(ii,ii+2,iturn3_sent(1,ii),&
1272 ntask_cont_to,itask_cont_to,flag)
1274 do ii=iturn4_start,iturn4_end
1275 call add_int(ii,ii+3,iturn4_sent(1,ii),&
1276 ntask_cont_to,itask_cont_to,flag)
1278 do ii=iturn3_start,iturn3_end
1279 call add_int_from(ii,ii+2,ntask_cont_from,itask_cont_from)
1281 do ii=iturn4_start,iturn4_end
1282 call add_int_from(ii,ii+3,ntask_cont_from,itask_cont_from)
1285 write (iout,*) "After turn3 ntask_cont_from",ntask_cont_from,&
1286 " ntask_cont_to",ntask_cont_to
1287 write (iout,*) "itask_cont_from",&
1288 (itask_cont_from(i),i=1,ntask_cont_from)
1289 write (iout,*) "itask_cont_to",&
1290 (itask_cont_to(i),i=1,ntask_cont_to)
1293 ! write (iout,*) "Loop forward"
1295 do i=iatel_s,iatel_e
1296 ! write (iout,*) "from loop i=",i
1298 do j=ielstart(i),ielend(i)
1299 call add_int_from(i,j,ntask_cont_from,itask_cont_from)
1302 ! write (iout,*) "Loop backward iatel_e-1",iatel_e-1,
1303 ! & " iatel_e",iatel_e
1306 do i=iatel_s,iatel_e
1307 ! write (iout,*) "i",i," ielstart",ielstart(i),
1308 ! & " ielend",ielend(i)
1311 do j=ielstart(i),ielend(i)
1312 call add_int(i,j,iint_sent(1,j,nat_sent+1),ntask_cont_to,&
1317 iat_sent(nat_sent)=i
1321 write (iout,*)"After longrange ntask_cont_from",ntask_cont_from,&
1322 " ntask_cont_to",ntask_cont_to
1323 write (iout,*) "itask_cont_from",&
1324 (itask_cont_from(i),i=1,ntask_cont_from)
1325 write (iout,*) "itask_cont_to",&
1326 (itask_cont_to(i),i=1,ntask_cont_to)
1328 write (iout,*) "iint_sent"
1331 write (iout,'(20i4)') ii,(j,(iint_sent(k,j,i),k=1,4),&
1332 j=ielstart(ii),ielend(ii))
1334 write (iout,*) "iturn3_sent iturn3_start",iturn3_start,&
1335 " iturn3_end",iturn3_end
1336 write (iout,'(20i4)') (i,(iturn3_sent(j,i),j=1,4),&
1337 i=iturn3_start,iturn3_end)
1338 write (iout,*) "iturn4_sent iturn4_start",iturn4_start,&
1339 " iturn4_end",iturn4_end
1340 write (iout,'(20i4)') (i,(iturn4_sent(j,i),j=1,4),&
1341 i=iturn4_start,iturn4_end)
1344 call MPI_Gather(ntask_cont_from,1,MPI_INTEGER,&
1345 ntask_cont_from_all,1,MPI_INTEGER,king,FG_COMM,IERR)
1346 ! write (iout,*) "Gather ntask_cont_from ended"
1348 call MPI_Gather(itask_cont_from(0),nfgtasks,MPI_INTEGER,&
1349 itask_cont_from_all(0,0),nfgtasks,MPI_INTEGER,king,&
1351 ! write (iout,*) "Gather itask_cont_from ended"
1353 call MPI_Gather(ntask_cont_to,1,MPI_INTEGER,ntask_cont_to_all,&
1354 1,MPI_INTEGER,king,FG_COMM,IERR)
1355 ! write (iout,*) "Gather ntask_cont_to ended"
1357 call MPI_Gather(itask_cont_to,nfgtasks,MPI_INTEGER,&
1358 itask_cont_to_all,nfgtasks,MPI_INTEGER,king,FG_COMM,IERR)
1359 ! write (iout,*) "Gather itask_cont_to ended"
1361 if (fg_rank.eq.king) then
1362 write (iout,*)"Contact receive task map (proc, #tasks, tasks)"
1364 write (iout,'(20i4)') i,ntask_cont_from_all(i),&
1365 (itask_cont_from_all(j,i),j=1,ntask_cont_from_all(i))
1369 write (iout,*) "Contact send task map (proc, #tasks, tasks)"
1371 write (iout,'(20i4)') i,ntask_cont_to_all(i),&
1372 (itask_cont_to_all(j,i),j=1,ntask_cont_to_all(i))
1376 ! Check if every send will have a matching receive
1380 ncheck_to=ncheck_to+ntask_cont_to_all(i)
1381 ncheck_from=ncheck_from+ntask_cont_from_all(i)
1383 write (iout,*) "Control sums",ncheck_from,ncheck_to
1384 if (ncheck_from.ne.ncheck_to) then
1385 write (iout,*) "Error: #receive differs from #send."
1386 write (iout,*) "Terminating program...!"
1392 do j=1,ntask_cont_to_all(i)
1393 ii=itask_cont_to_all(j,i)
1394 do k=1,ntask_cont_from_all(ii)
1395 if (itask_cont_from_all(k,ii).eq.i) then
1396 if(lprint)write(iout,*)"Matching send/receive",i,ii
1400 if (k.eq.ntask_cont_from_all(ii)+1) then
1402 write (iout,*) "Error: send by",j," to",ii,&
1403 " would have no matching receive"
1409 write (iout,*) "Unmatched sends; terminating program"
1413 call MPI_Bcast(flag,1,MPI_LOGICAL,king,FG_COMM,IERROR)
1414 ! write (iout,*) "flag broadcast ended flag=",flag
1417 call MPI_Finalize(IERROR)
1418 stop "Error in INIT_INT_TABLE: unmatched send/receive."
1420 call MPI_Comm_group(FG_COMM,fg_group,IERR)
1421 ! write (iout,*) "MPI_Comm_group ended"
1423 call MPI_Group_incl(fg_group,ntask_cont_from+1,&
1424 itask_cont_from(0),CONT_FROM_GROUP,IERR)
1425 call MPI_Group_incl(fg_group,ntask_cont_to+1,itask_cont_to(0),&
1429 iaux=4*(ielend(ii)-ielstart(ii)+1)
1430 if (iaux.lt.0) iaux=0
1431 call MPI_Group_translate_ranks(fg_group,iaux,&
1432 iint_sent(1,ielstart(ii),i),CONT_TO_GROUP,&
1433 iint_sent_local(1,ielstart(ii),i),IERR )
1434 ! write (iout,*) "Ranks translated i=",i
1437 iaux=4*(iturn3_end-iturn3_start+1)
1438 if (iaux.lt.0) iaux=0
1439 call MPI_Group_translate_ranks(fg_group,iaux,&
1440 iturn3_sent(1,iturn3_start),CONT_TO_GROUP,&
1441 iturn3_sent_local(1,iturn3_start),IERR)
1442 iaux=4*(iturn4_end-iturn4_start+1)
1443 if (iaux.lt.0) iaux=0
1444 call MPI_Group_translate_ranks(fg_group,iaux,&
1445 iturn4_sent(1,iturn4_start),CONT_TO_GROUP,&
1446 iturn4_sent_local(1,iturn4_start),IERR)
1448 write (iout,*) "iint_sent_local"
1451 write (iout,'(20i4)') ii,(j,(iint_sent_local(k,j,i),k=1,4),&
1452 j=ielstart(ii),ielend(ii))
1455 if (iturn3_end.gt.0) then
1456 write (iout,*) "iturn3_sent_local iturn3_start",iturn3_start,&
1457 " iturn3_end",iturn3_end
1458 write (iout,'(20i4)') (i,(iturn3_sent_local(j,i),j=1,4),&
1459 i=iturn3_start,iturn3_end)
1460 write (iout,*) "iturn4_sent_local iturn4_start",iturn4_start,&
1461 " iturn4_end",iturn4_end
1462 write (iout,'(20i4)') (i,(iturn4_sent_local(j,i),j=1,4),&
1463 i=iturn4_start,iturn4_end)
1467 call MPI_Group_free(fg_group,ierr)
1468 call MPI_Group_free(cont_from_group,ierr)
1469 call MPI_Group_free(cont_to_group,ierr)
1470 call MPI_Type_contiguous(3,MPI_DOUBLE_PRECISION,MPI_UYZ,IERROR)
1471 call MPI_Type_commit(MPI_UYZ,IERROR)
1472 call MPI_Type_contiguous(18,MPI_DOUBLE_PRECISION,MPI_UYZGRAD,&
1474 call MPI_Type_commit(MPI_UYZGRAD,IERROR)
1475 call MPI_Type_contiguous(maxcontsshi,MPI_INTEGER,MPI_I50,IERROR)
1476 call MPI_Type_commit(MPI_I50,IERROR)
1477 call MPI_Type_contiguous(maxcontsshi,MPI_DOUBLE_PRECISION,MPI_D50,IERROR)
1478 call MPI_Type_commit(MPI_D50,IERROR)
1480 impishi=maxcontsshi*3
1481 ! call MPI_Type_contiguous(impishi,MPI_DOUBLE_PRECISION, &
1483 ! call MPI_Type_commit(MPI_SHI,IERROR)
1484 ! print *,MPI_SHI,"MPI_SHI",MPI_D50
1485 call MPI_Type_contiguous(2,MPI_DOUBLE_PRECISION,MPI_MU,IERROR)
1486 call MPI_Type_commit(MPI_MU,IERROR)
1487 call MPI_Type_contiguous(4,MPI_DOUBLE_PRECISION,MPI_MAT1,IERROR)
1488 call MPI_Type_commit(MPI_MAT1,IERROR)
1489 call MPI_Type_contiguous(8,MPI_DOUBLE_PRECISION,MPI_MAT2,IERROR)
1490 call MPI_Type_commit(MPI_MAT2,IERROR)
1491 call MPI_Type_contiguous(6,MPI_DOUBLE_PRECISION,MPI_THET,IERROR)
1492 call MPI_Type_commit(MPI_THET,IERROR)
1493 call MPI_Type_contiguous(9,MPI_DOUBLE_PRECISION,MPI_GAM,IERROR)
1494 call MPI_Type_commit(MPI_GAM,IERROR)
1496 !el allocate(lentyp(0:nfgtasks-1))
1498 ! 9/22/08 Derived types to send matrices which appear in correlation terms
1500 if (ivec_count(i).eq.ivec_count(0)) then
1506 do ind_typ=lentyp(0),lentyp(nfgtasks-1)
1507 if (ind_typ.eq.0) then
1508 ichunk=ivec_count(0)
1510 ichunk=ivec_count(1)
1517 ! displs(i)=displs(i-1)+blocklengths(i-1)*maxres
1520 ! blocklengths(i)=blocklengths(i)*ichunk
1522 ! write (iout,*) "blocklengths and displs"
1524 ! write (iout,*) i,blocklengths(i),displs(i)
1527 ! call MPI_Type_indexed(4,blocklengths(1),displs(1),
1528 ! & MPI_DOUBLE_PRECISION,MPI_ROTAT1(ind_typ),IERROR)
1529 ! call MPI_Type_commit(MPI_ROTAT1(ind_typ),IERROR)
1530 ! write (iout,*) "MPI_ROTAT1",MPI_ROTAT1
1536 ! displs(i)=displs(i-1)+blocklengths(i-1)*maxres
1539 ! blocklengths(i)=blocklengths(i)*ichunk
1541 ! write (iout,*) "blocklengths and displs"
1543 ! write (iout,*) i,blocklengths(i),displs(i)
1546 ! call MPI_Type_indexed(4,blocklengths(1),displs(1),
1547 ! & MPI_DOUBLE_PRECISION,MPI_ROTAT2(ind_typ),IERROR)
1548 ! call MPI_Type_commit(MPI_ROTAT2(ind_typ),IERROR)
1549 ! write (iout,*) "MPI_ROTAT2",MPI_ROTAT2
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_PRECOMP11(ind_typ),IERROR)
1562 call MPI_Type_commit(MPI_PRECOMP11(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(8,blocklengths,displs,&
1574 MPI_DOUBLE_PRECISION,MPI_PRECOMP12(ind_typ),IERROR)
1575 call MPI_Type_commit(MPI_PRECOMP12(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(6,blocklengths,displs,&
1587 MPI_DOUBLE_PRECISION,MPI_PRECOMP22(ind_typ),IERROR)
1588 call MPI_Type_commit(MPI_PRECOMP22(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(2,blocklengths,displs,&
1600 MPI_DOUBLE_PRECISION,MPI_PRECOMP23(ind_typ),IERROR)
1601 call MPI_Type_commit(MPI_PRECOMP23(ind_typ),IERROR)
1607 displs(i)=displs(i-1)+blocklengths(i-1)*nres !maxres
1610 blocklengths(i)=blocklengths(i)*ichunk
1612 call MPI_Type_indexed(4,blocklengths,displs,&
1613 MPI_DOUBLE_PRECISION,MPI_ROTAT_OLD(ind_typ),IERROR)
1614 call MPI_Type_commit(MPI_ROTAT_OLD(ind_typ),IERROR)
1618 iint_start=ivec_start+1
1621 iint_count(i)=ivec_count(i)
1622 iint_displ(i)=ivec_displ(i)
1623 ivec_displ(i)=ivec_displ(i)-1
1624 iset_displ(i)=iset_displ(i)-1
1625 ithet_displ(i)=ithet_displ(i)-1
1626 iphi_displ(i)=iphi_displ(i)-1
1627 iphi1_displ(i)=iphi1_displ(i)-1
1628 ibond_displ(i)=ibond_displ(i)-1
1630 if (nfgtasks.gt.1 .and. fg_rank.eq.king &
1631 .and. (me.eq.0 .or. .not. out1file)) then
1632 write (iout,*) "IVEC_DISPL, IVEC_COUNT, ISET_START, ISET_COUNT"
1634 write (iout,*) i,ivec_displ(i),ivec_count(i),iset_displ(i),&
1637 write (iout,*) "iphi_start",iphi_start," iphi_end",iphi_end,&
1638 " iphi1_start",iphi1_start," iphi1_end",iphi1_end
1639 write (iout,*)"IPHI_COUNT, IPHI_DISPL, IPHI1_COUNT, IPHI1_DISPL"
1641 write (iout,*) i,iphi_count(i),iphi_displ(i),iphi1_count(i),&
1644 write(iout,'(i10,a,i10,a,i10,a/a,i3,a)') n_sc_int_tot,' SC-SC ',&
1645 nele_int_tot,' electrostatic and ',nscp_int_tot,&
1646 ' SC-p interactions','were distributed among',nfgtasks,&
1647 ' fine-grain processors.'
1651 loc_end=nres_molec(1)-1
1653 ithet_end=nres_molec(1)
1654 ithet_nucl_start=3+nres_molec(1)
1655 ithet_nucl_end=nres_molec(1)+nres_molec(2)
1657 iturn3_end=nct_molec(1)-3
1659 iturn4_end=nct_molec(1)-4
1661 iphi_end=nct_molec(1)
1663 iphi1_end=nres_molec(1)
1664 iphi_nucl_start=4+nres_molec(1)
1665 iphi_nucl_end=nres_molec(1)+nres_molec(2)
1667 idihconstr_end=ndih_constr
1668 ithetaconstr_start=1
1669 ithetaconstr_end=ntheta_constr
1670 iphid_start=iphi_start
1671 iphid_end=iphi_end-1
1673 itau_end=nres_molec(1)
1675 ibond_end=nres_molec(1)-1
1676 ibond_nucl_start=2+nres_molec(1)
1677 ibond_nucl_end=nres_molec(2)-1
1679 ibondp_end=nct_molec(1)-1
1680 ibondp_nucl_start=nnt_molec(2)
1681 ibondp_nucl_end=nct_molec(2)
1683 ivec_end=nres_molec(1)-1
1685 iset_end=nres_molec(1)+1
1687 iint_end=nres_molec(1)-1
1689 ilip_end=nres_molec(1)
1691 itube_end=nres_molec(1)
1693 !el common /przechowalnia/
1694 ! deallocate(iturn3_start_all)
1695 ! deallocate(iturn3_end_all)
1696 ! deallocate(iturn4_start_all)
1697 ! deallocate(iturn4_end_all)
1698 ! deallocate(iatel_s_all)
1699 ! deallocate(iatel_e_all)
1700 ! deallocate(ielstart_all)
1701 ! deallocate(ielend_all)
1703 ! deallocate(ntask_cont_from_all)
1704 ! deallocate(ntask_cont_to_all)
1705 ! deallocate(itask_cont_from_all)
1706 ! deallocate(itask_cont_to_all)
1709 end subroutine init_int_table
1711 !-----------------------------------------------------------------------------
1712 subroutine add_int(ii,jj,itask,ntask_cont_to,itask_cont_to,flag)
1715 ! include "DIMENSIONS"
1716 ! include "COMMON.INTERACT"
1717 ! include "COMMON.SETUP"
1718 ! include "COMMON.IOUNITS"
1719 integer :: ii,jj,ntask_cont_to
1720 integer,dimension(4) :: itask
1721 integer :: itask_cont_to(0:nfgtasks-1) !(0:max_fg_procs-1)
1723 !el integer,dimension(0:nfgtasks) :: iturn3_start_all,iturn3_end_all,iturn4_start_all,&
1724 !el iturn4_end_all,iatel_s_all,iatel_e_all !(0:max_fg_procs)
1725 !el integer,dimension(nres,0:nfgtasks-1) :: ielstart_all,ielend_all !(maxres,0:max_fg_procs-1)
1726 !el common /przechowalnia/ iturn3_start_all,iturn3_end_all,iturn4_start_all,&
1727 !el iturn4_end_all,iatel_s_all,iatel_e_all,ielstart_all,ielend_all
1728 integer :: iproc,isent,k,l
1729 ! Determines whether to send interaction ii,jj to other processors; a given
1730 ! interaction can be sent to at most 2 processors.
1731 ! Sets flag=.true. if interaction ii,jj needs to be sent to at least
1732 ! one processor, otherwise flag is unchanged from the input value.
1738 ! write (iout,*) "ii",ii," jj",jj
1739 ! Loop over processors to check if anybody could need interaction ii,jj
1740 do iproc=0,fg_rank-1
1741 ! Check if the interaction matches any turn3 at iproc
1742 do k=iturn3_start_all(iproc),iturn3_end_all(iproc)
1744 if (k.eq.ii-1 .and. l.eq.jj-1 .or. k.eq.ii-1 .and. l.eq.jj+1 &
1745 .or. k.eq.ii+1 .and. l.eq.jj+1 .or. k.eq.ii+1 .and. l.eq.jj-1) &
1747 ! write (iout,*) "turn3 to iproc",iproc," ij",ii,jj,"kl",k,l
1750 if (iproc.ne.itask(1).and.iproc.ne.itask(2) &
1751 .and.iproc.ne.itask(3).and.iproc.ne.itask(4)) then
1754 call add_task(iproc,ntask_cont_to,itask_cont_to)
1758 ! Check if the interaction matches any turn4 at iproc
1759 do k=iturn4_start_all(iproc),iturn4_end_all(iproc)
1761 if (k.eq.ii-1 .and. l.eq.jj-1 .or. k.eq.ii-1 .and. l.eq.jj+1 &
1762 .or. k.eq.ii+1 .and. l.eq.jj+1 .or. k.eq.ii+1 .and. l.eq.jj-1) &
1764 ! write (iout,*) "turn3 to iproc",iproc," ij",ii,jj," kl",k,l
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)
1775 if (iatel_s_all(iproc).gt.0 .and. iatel_e_all(iproc).gt.0 .and. &
1776 iatel_s_all(iproc).le.ii-1 .and. iatel_e_all(iproc).ge.ii-1)then
1777 if (ielstart_all(ii-1,iproc).le.jj-1.and. &
1778 ielend_all(ii-1,iproc).ge.jj-1) then
1780 if (iproc.ne.itask(1).and.iproc.ne.itask(2) &
1781 .and.iproc.ne.itask(3).and.iproc.ne.itask(4)) then
1784 call add_task(iproc,ntask_cont_to,itask_cont_to)
1787 if (ielstart_all(ii-1,iproc).le.jj+1.and. &
1788 ielend_all(ii-1,iproc).ge.jj+1) then
1790 if (iproc.ne.itask(1).and.iproc.ne.itask(2) &
1791 .and.iproc.ne.itask(3).and.iproc.ne.itask(4)) then
1794 call add_task(iproc,ntask_cont_to,itask_cont_to)
1800 end subroutine add_int
1801 !-----------------------------------------------------------------------------
1802 subroutine add_int_from(ii,jj,ntask_cont_from,itask_cont_from)
1806 ! include "DIMENSIONS"
1807 ! include "COMMON.INTERACT"
1808 ! include "COMMON.SETUP"
1809 ! include "COMMON.IOUNITS"
1810 integer :: ii,jj,itask(2),ntask_cont_from,&
1811 itask_cont_from(0:nfgtasks-1) !(0:max_fg_procs)
1813 !el integer,dimension(0:nfgtasks) :: iturn3_start_all,iturn3_end_all,&
1814 !el iturn4_start_all,iturn4_end_all,iatel_s_all,iatel_e_all !(0:max_fg_procs)
1815 !el integer,dimension(nres,0:nfgtasks-1) :: ielstart_all,ielend_all !(maxres,0:max_fg_procs-1)
1816 !el common /przechowalnia/ iturn3_start_all,iturn3_end_all,iturn4_start_all,&
1817 !el iturn4_end_all,iatel_s_all,iatel_e_all,ielstart_all,ielend_all
1818 integer :: iproc,k,l
1819 do iproc=fg_rank+1,nfgtasks-1
1820 do k=iturn3_start_all(iproc),iturn3_end_all(iproc)
1822 if (k.eq.ii+1 .and. l.eq.jj+1 .or. k.eq.ii+1.and.l.eq.jj-1 &
1823 .or. k.eq.ii-1 .and. l.eq.jj-1 .or. k.eq.ii-1 .and. l.eq.jj+1) &
1825 ! write (iout,*)"turn3 from iproc",iproc," ij",ii,jj," kl",k,l
1826 call add_task(iproc,ntask_cont_from,itask_cont_from)
1829 do k=iturn4_start_all(iproc),iturn4_end_all(iproc)
1831 if (k.eq.ii+1 .and. l.eq.jj+1 .or. k.eq.ii+1.and.l.eq.jj-1 &
1832 .or. k.eq.ii-1 .and. l.eq.jj-1 .or. k.eq.ii-1 .and. l.eq.jj+1) &
1834 ! write (iout,*)"turn4 from iproc",iproc," ij",ii,jj," kl",k,l
1835 call add_task(iproc,ntask_cont_from,itask_cont_from)
1838 if (iatel_s_all(iproc).gt.0 .and. iatel_e_all(iproc).gt.0) then
1839 if (ii+1.ge.iatel_s_all(iproc).and.ii+1.le.iatel_e_all(iproc)) &
1841 if (jj+1.ge.ielstart_all(ii+1,iproc).and. &
1842 jj+1.le.ielend_all(ii+1,iproc)) then
1843 call add_task(iproc,ntask_cont_from,itask_cont_from)
1845 if (jj-1.ge.ielstart_all(ii+1,iproc).and. &
1846 jj-1.le.ielend_all(ii+1,iproc)) then
1847 call add_task(iproc,ntask_cont_from,itask_cont_from)
1850 if (ii-1.ge.iatel_s_all(iproc).and.ii-1.le.iatel_e_all(iproc)) &
1852 if (jj-1.ge.ielstart_all(ii-1,iproc).and. &
1853 jj-1.le.ielend_all(ii-1,iproc)) then
1854 call add_task(iproc,ntask_cont_from,itask_cont_from)
1856 if (jj+1.ge.ielstart_all(ii-1,iproc).and. &
1857 jj+1.le.ielend_all(ii-1,iproc)) then
1858 call add_task(iproc,ntask_cont_from,itask_cont_from)
1864 end subroutine add_int_from
1865 !-----------------------------------------------------------------------------
1866 subroutine add_task(iproc,ntask_cont,itask_cont)
1870 ! include "DIMENSIONS"
1871 integer :: iproc,ntask_cont,itask_cont(0:nfgtasks-1) !(0:max_fg_procs-1)
1874 if (itask_cont(ii).eq.iproc) return
1876 ntask_cont=ntask_cont+1
1877 itask_cont(ntask_cont)=iproc
1879 end subroutine add_task
1881 !-----------------------------------------------------------------------------
1882 #if defined MPI || defined WHAM_RUN
1883 subroutine int_partition(int_index,lower_index,upper_index,atom,&
1884 at_start,at_end,first_atom,last_atom,int_gr,jat_start,jat_end,*)
1886 ! implicit real*8 (a-h,o-z)
1887 ! include 'DIMENSIONS'
1888 ! include 'COMMON.IOUNITS'
1889 integer :: int_index,lower_index,upper_index,atom,at_start,at_end,&
1890 first_atom,last_atom,int_gr,jat_start,jat_end,int_index_old
1893 if (lprn) write (iout,*) 'int_index=',int_index
1894 int_index_old=int_index
1895 int_index=int_index+last_atom-first_atom+1
1897 write (iout,*) 'int_index=',int_index,&
1898 ' int_index_old',int_index_old,&
1899 ' lower_index=',lower_index,&
1900 ' upper_index=',upper_index,&
1901 ' atom=',atom,' first_atom=',first_atom,&
1902 ' last_atom=',last_atom
1903 if (int_index.ge.lower_index) then
1905 if (at_start.eq.0) then
1907 jat_start=first_atom-1+lower_index-int_index_old
1909 jat_start=first_atom
1911 if (lprn) write (iout,*) 'jat_start',jat_start
1912 if (int_index.ge.upper_index) then
1914 jat_end=first_atom-1+upper_index-int_index_old
1919 if (lprn) write (iout,*) 'jat_end',jat_end
1922 end subroutine int_partition
1924 !-----------------------------------------------------------------------------
1926 subroutine hpb_partition
1928 ! implicit real*8 (a-h,o-z)
1929 ! include 'DIMENSIONS'
1933 ! include 'COMMON.SBRIDGE'
1934 ! include 'COMMON.IOUNITS'
1935 ! include 'COMMON.SETUP'
1937 call int_bounds(nhpb,link_start,link_end)
1938 write (iout,*) 'Processor',fg_rank,' CG group',kolor,&
1939 ' absolute rank',MyRank,&
1940 ' nhpb',nhpb,' link_start=',link_start,&
1941 ' link_end',link_end
1947 end subroutine hpb_partition
1949 !-----------------------------------------------------------------------------
1950 ! misc.f in module io_base
1951 !-----------------------------------------------------------------------------
1952 !-----------------------------------------------------------------------------
1954 !-----------------------------------------------------------------------------
1955 subroutine getenv_loc(var, val)
1957 character(*) :: var, val
1960 character(len=2000) :: line
1963 open (196,file='env',status='old',readonly,shared)
1965 ! write(*,*)'looking for ',var
1966 10 read(196,*,err=11,end=11)line
1967 iread=index(line,var)
1968 ! write(*,*)iread,' ',var,' ',line
1969 if (iread.eq.0) go to 10
1970 ! write(*,*)'---> ',line
1976 iread=iread+ilen(var)+1
1977 read (line(iread:),*,err=12,end=12) val
1978 ! write(*,*)'OK: ',var,' = ',val
1984 #elif (defined CRAY)
1985 integer :: lennam,lenval,ierror
1987 ! getenv using a POSIX call, useful on the T3D
1988 ! Sept 1996, comment out error check on advice of H. Pritchard
1991 if(lennam.le.0) stop '--error calling getenv--'
1992 call pxfgetenv(var,lennam,val,lenval,ierror)
1993 !-HP- if(ierror.ne.0) stop '--error returned by pxfgetenv--'
1995 call getenv(var,val)
1999 end subroutine getenv_loc
2000 !-----------------------------------------------------------------------------
2002 !-----------------------------------------------------------------------------
2003 subroutine setup_var
2006 ! implicit real*8 (a-h,o-z)
2007 ! include 'DIMENSIONS'
2008 ! include 'COMMON.IOUNITS'
2009 ! include 'COMMON.GEO'
2010 ! include 'COMMON.VAR'
2011 ! include 'COMMON.INTERACT'
2012 ! include 'COMMON.LOCAL'
2013 ! include 'COMMON.NAMES'
2014 ! include 'COMMON.CHAIN'
2015 ! include 'COMMON.FFIELD'
2016 ! include 'COMMON.SBRIDGE'
2017 ! include 'COMMON.HEADER'
2018 ! include 'COMMON.CONTROL'
2019 ! include 'COMMON.DBASE'
2020 ! include 'COMMON.THREAD'
2021 ! include 'COMMON.TIME1'
2022 ! Set up variable list.
2029 write(iout,*) "i",molnum(i)
2031 if (itype(i,1).ne.10) then
2033 if (itype(i,1).ne.10 .and. itype(i,mnum).ne.ntyp1_molec(mnum) .and. mnum.lt.4) then
2036 ialph(i,1)=nvar+nside
2040 if (indphi.gt.0) then
2042 else if (indback.gt.0) then
2047 !d write (iout,'(3i4)') (i,ialph(i,1),ialph(i,2),i=2,nres-1)
2049 end subroutine setup_var
2050 !-----------------------------------------------------------------------------
2052 !-----------------------------------------------------------------------------
2053 ! $Date: 1994/10/05 16:41:52 $
2056 subroutine set_timers
2059 !el real(kind=8) :: tcpu
2060 ! include 'COMMON.TIME1'
2065 ! Diminish the assigned time limit a little so that there is some time to
2067 ! timlim=batime-150.0
2068 ! Calculate the initial time, if it is not zero (e.g. for the SUN).
2070 #if .not. defined(WHAM_RUN) && .not. defined(CLUSTER)
2072 walltime=MPI_WTIME()
2074 time_allreduce=0.0d0
2079 time_scatter_fmat=0.0d0
2080 time_scatter_ginv=0.0d0
2081 time_scatter_fmatmult=0.0d0
2082 time_scatter_ginvmult=0.0d0
2083 time_barrier_e=0.0d0
2084 time_barrier_g=0.0d0
2087 time_lagrangian=0.0d0
2088 time_sumgradient=0.0d0
2089 time_intcartderiv=0.0d0
2090 time_inttocart=0.0d0
2092 time_fricmatmult=0.0d0
2102 time_fricmatmult=0.0d0
2106 !d print *,' in SET_TIMERS stime=',stime
2108 end subroutine set_timers
2109 !-----------------------------------------------------------------------------
2111 logical function stopx(nf)
2112 ! This function returns .true. if one of the following reasons to exit SUMSL
2113 ! occurs. The "reason" code is stored in WHATSUP passed thru a COMMON block:
2115 !... WHATSUP = 0 - go on, no reason to stop. Stopx will return .false.
2116 !... 1 - Time up in current node;
2117 !... 2 - STOP signal was received from another node because the
2118 !... node's task was accomplished (parallel only);
2119 !... -1 - STOP signal was received from another node because of error;
2120 !... -2 - STOP signal was received from another node, because
2121 !... the node's time was up.
2122 ! implicit real*8 (a-h,o-z)
2123 ! include 'DIMENSIONS'
2125 !el use control_data, only:WhatsUp
2128 !el use MPI_data !include 'COMMON.INFO'
2132 !el logical :: ovrtim
2134 ! include 'COMMON.IOUNITS'
2135 ! include 'COMMON.TIME1'
2138 !d print *,'Processor',MyID,' NF=',nf
2139 !d write (iout,*) "stopx: ",nf
2143 ! Finish if time is up.
2147 else if (mod(nf,100).eq.0) then
2148 ! Other processors might have finished. Check this every 100th function
2150 ! Master checks if any other processor has sent accepted conformation(s) to it.
2151 if (MyID.ne.MasterID) call receive_mcm_info
2152 if (MyID.eq.MasterID) call receive_conf
2153 !d print *,'Processor ',MyID,' is checking STOP: nf=',nf
2154 call recv_stop_sig(Kwita)
2155 if (Kwita.eq.-1) then
2156 write (iout,'(a,i4,a,i5)') 'Processor',&
2157 MyID,' has received STOP signal in STOPX; NF=',nf
2158 write (*,'(a,i4,a,i5)') 'Processor',&
2159 MyID,' has received STOP signal in STOPX; NF=',nf
2162 elseif (Kwita.eq.-2) then
2164 'Processor',MyID,' received TIMEUP-STOP signal in SUMSL.'
2166 'Processor',MyID,' received TIMEUP-STOP signal in SUMSL.'
2169 else if (Kwita.eq.-3) then
2171 'Processor',MyID,' received ERROR-STOP signal in SUMSL.'
2173 'Processor',MyID,' received ERROR-STOP signal in SUMSL.'
2187 !d write (iout,*) "stopx set at .false."
2191 ! Check for FOUND_NAN flag
2193 write(iout,*)" *** stopx : Found a NaN"
2199 ! Finish if time is up.
2202 else if (cutoffviol) then
2211 !-----------------------------------------------------------------------------
2213 logical function stopx(nf)
2215 ! ..................................................................
2218 ! THIS FUNCTION MAY SERVE AS THE STOPX (ASYNCHRONOUS INTERRUPTION)
2219 ! FUNCTION FOR THE NL2SOL (NONLINEAR LEAST-SQUARES) PACKAGE AT
2220 ! THOSE INSTALLATIONS WHICH DO NOT WISH TO IMPLEMENT A
2223 ! *****ALGORITHM NOTES...
2224 ! AT INSTALLATIONS WHERE THE NL2SOL SYSTEM IS USED
2225 ! INTERACTIVELY, THIS DUMMY STOPX SHOULD BE REPLACED BY A
2226 ! FUNCTION THAT RETURNS .TRUE. IF AND ONLY IF THE INTERRUPT
2227 ! (BREAK) KEY HAS BEEN PRESSED SINCE THE LAST CALL ON STOPX.
2229 ! $$$ MODIFIED FOR USE AS THE TIMER ROUTINE.
2230 ! $$$ WHEN THE TIME LIMIT HAS BEEN
2231 ! $$$ REACHED STOPX IS SET TO .TRUE AND INITIATES (IN ITSUM)
2232 ! $$$ AND ORDERLY EXIT OUT OF SUMSL. IF ARRAYS IV AND V ARE
2233 ! $$$ SAVED, THE SUMSL ROUTINES CAN BE RESTARTED AT THE SAME
2234 ! $$$ POINT AT WHICH THEY WERE INTERRUPTED.
2236 ! ..................................................................
2238 ! include 'DIMENSIONS'
2241 ! include 'COMMON.IOUNITS'
2242 ! include 'COMMON.TIME1'
2244 ! include 'COMMON.INFO'
2247 !d print *,'Processor',MyID,' NF=',nf
2250 ! Finish if time is up.
2253 else if (mod(nf,100).eq.0) then
2254 ! Other processors might have finished. Check this every 100th function
2256 !d print *,'Processor ',MyID,' is checking STOP: nf=',nf
2257 call recv_stop_sig(Kwita)
2258 if (Kwita.eq.-1) then
2259 write (iout,'(a,i4,a,i5)') 'Processor',&
2260 MyID,' has received STOP signal in STOPX; NF=',nf
2261 write (*,'(a,i4,a,i5)') 'Processor',&
2262 MyID,' has received STOP signal in STOPX; NF=',nf
2274 !-----------------------------------------------------------------------------
2275 logical function ovrtim()
2277 ! include 'DIMENSIONS'
2278 ! include 'COMMON.IOUNITS'
2279 ! include 'COMMON.TIME1'
2280 !el real(kind=8) :: tcpu
2281 real(kind=8) :: curtim
2284 curtim = MPI_Wtime()-walltime
2288 ! curtim is the current time in seconds.
2289 ! write (iout,*) "curtim",curtim," timlim",timlim," safety",safety
2291 if (curtim .ge. timlim - safety) then
2292 write (iout,'(a,f10.2,a,f10.2,a,f10.2,a)') &
2293 "***************** Elapsed time (",curtim,&
2294 " s) is within the safety limit (",safety,&
2295 " s) of the allocated time (",timlim," s). Terminating."
2303 !elwrite (iout,*) "ovrtim",ovrtim
2306 !-----------------------------------------------------------------------------
2307 real(kind=8) function tcpu()
2309 ! include 'COMMON.TIME1'
2310 real(kind=8) :: seconds
2312 !***************************
2313 ! Next definition for EAGLE (ibm-es9000)
2314 real(kind=8) :: micseconds
2316 tcpu=cputime(micseconds,rcode)
2317 tcpu=(micseconds/1.0E6) - stime
2318 !***************************
2321 !***************************
2322 ! Next definitions for sun
2323 REAL(kind=8) :: ECPU,ETIME,ETCPU
2324 real(kind=8),dimension(2) :: tarray
2327 !***************************
2330 !***************************
2331 ! Next definitions for ksr
2332 ! this function uses the ksr timer ALL_SECONDS from the PMON library to
2333 ! return the elapsed time in seconds
2334 tcpu= all_seconds() - stime
2335 !***************************
2338 !***************************
2339 ! Next definitions for sgi
2340 real(kind=4) :: timar(2), etime
2341 seconds = etime(timar)
2342 !d print *,'seconds=',seconds,' stime=',stime
2345 tcpu=seconds - stime
2346 !***************************
2350 !***************************
2351 ! Next definitions for sgi
2352 real(kind=4) :: timar(2), etime
2353 seconds = etime(timar)
2354 !d print *,'seconds=',seconds,' stime=',stime
2357 tcpu=seconds - stime
2358 !***************************
2363 !***************************
2364 ! Next definitions for Cray
2366 ! curdat=curdat(1:9)
2367 ! call clock(curtim)
2368 ! curtim=curtim(1:8)
2371 !***************************
2374 !***************************
2375 ! Next definitions for RS6000
2376 integer(kind=4) :: i1,mclock
2378 tcpu = (i1+0.0D0)/100.0D0
2381 !***************************
2382 ! next definitions for windows NT Digital fortran
2383 real(kind=4) :: time_real
2384 call cpu_time(time_real)
2388 !***************************
2389 ! next definitions for windows NT Digital fortran
2390 real(kind=4) :: time_real
2391 call cpu_time(time_real)
2397 !-----------------------------------------------------------------------------
2399 subroutine dajczas(rntime,hrtime,mintime,sectime)
2401 ! include 'COMMON.IOUNITS'
2402 integer :: ihr,imn,isc
2403 real(kind=8) :: rntime,hrtime,mintime,sectime
2404 hrtime=rntime/3600.0D0
2406 mintime=aint((rntime-3600.0D0*hrtime)/60.0D0)
2407 sectime=aint((rntime-3600.0D0*hrtime-60.0D0*mintime)+0.5D0)
2408 if (sectime.eq.60.0D0) then
2410 mintime=mintime+1.0D0
2415 write (iout,328) ihr,imn,isc
2416 328 FORMAT(//'***** Computation time: ',I4 ,' hours ',I2 ,&
2417 ' minutes ', I2 ,' seconds *****')
2419 end subroutine dajczas
2420 !-----------------------------------------------------------------------------
2421 subroutine print_detailed_timing
2424 ! implicit real*8 (a-h,o-z)
2425 ! include 'DIMENSIONS'
2429 ! include 'COMMON.IOUNITS'
2430 ! include 'COMMON.TIME1'
2431 ! include 'COMMON.SETUP'
2432 real(kind=8) :: time1,time_barrier
2433 time_barrier = 0.0d0
2437 write (iout,'(80(1h=)/a/(80(1h=)))') &
2438 "Details of FG communication time"
2439 write (*,'(7(a40,1pe15.5/),40(1h-)/a40,1pe15.5/80(1h=))') &
2440 "BROADCAST:",time_bcast,"REDUCE:",time_reduce,&
2441 "GATHER:",time_gather,&
2442 "SCATTER:",time_scatter,"SENDRECV:",time_sendrecv,&
2443 "BARRIER ene",time_barrier_e,&
2444 "BARRIER grad",time_barrier_g,&
2446 time_bcast+time_reduce+time_gather+time_scatter+time_sendrecv
2447 write (*,*) fg_rank,myrank,&
2448 ': Total wall clock time',time1-walltime,' sec'
2449 write (*,*) "Processor",fg_rank,myrank,&
2450 ": BROADCAST time",time_bcast," REDUCE time",&
2451 time_reduce," GATHER time",time_gather," SCATTER time",&
2453 " SCATTER fmatmult",time_scatter_fmatmult,&
2454 " SCATTER ginvmult",time_scatter_ginvmult,&
2455 " SCATTER fmat",time_scatter_fmat,&
2456 " SCATTER ginv",time_scatter_ginv,&
2457 " SENDRECV",time_sendrecv,&
2458 " BARRIER ene",time_barrier_e,&
2459 " BARRIER GRAD",time_barrier_g,&
2460 " BCAST7",time_bcast7," BCASTC",time_bcastc,&
2461 " BCASTW",time_bcastw," ALLREDUCE",time_allreduce,&
2463 time_bcast+time_reduce+time_gather+time_scatter+ &
2464 time_sendrecv+time_barrier+time_bcastc
2466 write (*,*) "Processor",fg_rank,myrank," enecalc",time_enecalc
2467 write (*,*) "Processor",fg_rank,myrank," sumene",time_sumene
2468 write (*,*) "Processor",fg_rank,myrank," intfromcart",&
2470 write (*,*) "Processor",fg_rank,myrank," vecandderiv",&
2472 write (*,*) "Processor",fg_rank,myrank," setmatrices",&
2474 write (*,*) "Processor",fg_rank,myrank," ginvmult",&
2476 write (*,*) "Processor",fg_rank,myrank," fricmatmult",&
2478 write (*,*) "Processor",fg_rank,myrank," inttocart",&
2480 write (*,*) "Processor",fg_rank,myrank," sumgradient",&
2482 write (*,*) "Processor",fg_rank,myrank," intcartderiv",&
2484 if (fg_rank.eq.0) then
2485 write (*,*) "Processor",fg_rank,myrank," lagrangian",&
2487 write (*,*) "Processor",fg_rank,myrank," cartgrad",&
2491 end subroutine print_detailed_timing
2493 !-----------------------------------------------------------------------------
2494 subroutine homology_partition
2496 ! include 'DIMENSIONS'
2500 ! include 'COMMON.SBRIDGE'
2501 ! include 'COMMON.IOUNITS'
2502 ! include 'COMMON.SETUP'
2503 ! include 'COMMON.CONTROL'
2504 ! include 'COMMON.INTERACT'
2505 ! include 'COMMON.HOMOLOGY'
2506 !d write(iout,*)"homology_partition: lim_odl=",lim_odl,
2507 !d & " lim_dih",lim_dih
2509 if (me.eq.king .or. .not. out1file) write (iout,*) "MPI"
2510 call int_bounds(lim_odl,link_start_homo,link_end_homo)
2511 call int_bounds(lim_dih,idihconstr_start_homo, &
2512 idihconstr_end_homo)
2513 idihconstr_start_homo=idihconstr_start_homo+nnt-1+3
2514 idihconstr_end_homo=idihconstr_end_homo+nnt-1+3
2515 if (me.eq.king .or. .not. out1file)&
2516 write (iout,*) 'Processor',fg_rank,' CG group',kolor,&
2517 ' absolute rank',MyRank,&
2518 ' lim_odl',lim_odl,' link_start=',link_start_homo,&
2519 ' link_end',link_end_homo,' lim_dih',lim_dih,&
2520 ' idihconstr_start_homo',idihconstr_start_homo,&
2521 ' idihconstr_end_homo',idihconstr_end_homo
2523 write (iout,*) "Not MPI"
2525 link_end_homo=lim_odl
2526 idihconstr_start_homo=nnt+3
2527 idihconstr_end_homo=lim_dih+nnt-1+3
2529 ' lim_odl',lim_odl,' link_start=',link_start_homo, &
2530 ' link_end',link_end_homo,' lim_dih',lim_dih,&
2531 ' idihconstr_start_homo',idihconstr_start_homo,&
2532 ' idihconstr_end_homo',idihconstr_end_homo
2535 end subroutine homology_partition
2537 !-----------------------------------------------------------------------------