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(kind=1),dimension(:,:),allocatable :: 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
534 print *,"in spliting contacts"
536 itask_cont_from(i)=fg_rank
537 itask_cont_to(i)=fg_rank
542 print *,i,nres_molec(i)
543 if (nres_molec(i).eq.0) cycle
544 itmp=itmp+nres_molec(i)
545 if (itype(itmp,i).eq.ntyp1_molec(i)) then
551 ! nct_molec(1)=nres_molec(1)-1
554 itmp=itmp+nres_molec(i-1)
555 if (itype(itmp+1,i).eq.ntyp1_molec(i)) then
561 ! if (.not.allocated(nres_molec)) print *,"WHATS WRONG"
562 print *,"nres_molec",nres_molec(:)
563 print *,"nnt_molec",nnt_molec(:)
564 print *,"nct_molec",nct_molec(:)
567 write (iout,*)'INIT_INT_TABLE nres=',nres,' nnt=',nnt,' nct=',nct
568 n_sc_int_tot=(nct_molec(1)-nnt+1)*(nct_molec(1)-nnt)/2-nss
569 call int_bounds(n_sc_int_tot,my_sc_inds,my_sc_inde)
570 !write (iout,*) 'INIT_INT_TABLE nres=',nres,' nnt=',nnt,' nct=',nct
572 write (iout,*) 'Processor',fg_rank,' CG group',kolor,&
573 ' absolute rank',MyRank,&
574 ' n_sc_int_tot',n_sc_int_tot,' my_sc_inds=',my_sc_inds,&
575 ' my_sc_inde',my_sc_inde
580 if(.not.allocated(ielstart_all)) then
581 !el common /przechowalnia/
582 allocate(iturn3_start_all(0:nfgtasks))
583 allocate(iturn3_end_all(0:nfgtasks))
584 allocate(iturn4_start_all(0:nfgtasks))
585 allocate(iturn4_end_all(0:nfgtasks))
586 allocate(iatel_s_all(0:nfgtasks))
587 allocate(iatel_e_all(0:nfgtasks))
588 allocate(ielstart_all(nres,0:nfgtasks-1))
589 allocate(ielend_all(nres,0:nfgtasks-1))
591 allocate(ntask_cont_from_all(0:nfgtasks-1))
592 allocate(ntask_cont_to_all(0:nfgtasks-1))
593 allocate(itask_cont_from_all(0:nfgtasks-1,0:nfgtasks-1))
594 allocate(itask_cont_to_all(0:nfgtasks-1,0:nfgtasks-1))
598 print *,"NCT",nct_molec(1),nct
599 do i=1,nres !el !maxres
613 !d write (iout,*) 'ns=',ns,' nss=',nss,' ihpb,jhpb',
614 !d & (ihpb(i),jhpb(i),i=1,nss)
615 ! print *,nnt,nct_molec(1)
616 do i=nnt,nct_molec(1)-1
621 if (ihpb(ii).eq.i+nres) then
628 ! print *,'i=',i,' scheck=',scheck,' jj=',jj
629 !d write (iout,*) 'i=',i,' scheck=',scheck,' jj=',jj
633 ! write (iout,*) 'jj=i+1'
634 call int_partition(ind_scint,my_sc_inds,my_sc_inde,i,&
635 iatsc_s,iatsc_e,i+2,nct_molec(1),nint_gr(i),istart(i,1),iend(i,1),*12)
641 else if (jj.eq.nct_molec(1)) then
643 ! write (iout,*) 'jj=nct'
644 call int_partition(ind_scint,my_sc_inds,my_sc_inde,i,&
645 iatsc_s,iatsc_e,i+1,nct_molec(1)-1,nint_gr(i),istart(i,1),iend(i,1),*12)
649 iend(i,1)=nct_molecule(1)-1
653 call int_partition(ind_scint,my_sc_inds,my_sc_inde,i,&
654 iatsc_s,iatsc_e,i+1,jj-1,nint_gr(i),istart(i,1),iend(i,1),*12)
656 call int_partition(ind_scint,my_sc_inds,my_sc_inde,i,&
657 iatsc_s,iatsc_e,jj+1,nct_molec(1),nint_gr(i),istart(i,ii),iend(i,ii),*12)
664 iend(i,2)=nct_molec(1)
669 ! print *,"i for EVDW",iatsc_s,iatsc_e,istart(i,1),iend(i,1),&
670 ! i+1,nct_molec(1),nint_gr(i),ind_scint,my_sc_inds,my_sc_inde,i
671 call int_partition(ind_scint,my_sc_inds,my_sc_inde,i,&
672 iatsc_s,iatsc_e,i+1,nct_molec(1),nint_gr(i), &
673 istart(i,1),iend(i,1),*12)
674 ! print *,"i for EVDW",iatsc_s,iatsc_e,istart(i,1),iend(i,1)
678 iend(i,1)=nct_molec(1)
679 ind_scint=ind_scint+nct_molec(1)-i
683 ind_scint_old=ind_scint
687 ! print *,"i for EVDW",iatsc_s,iatsc_e,istart(i,1),iend(i,1)
693 if (iatsc_s.eq.0) iatsc_s=1
694 !----------------- scaling for nucleic acid GB
695 n_sc_int_tot_nucl=(nct_molec(2)-nnt_molec(2)+1)*(nct_molec(2)-nnt_molec(2))/2
696 call int_bounds(n_sc_int_tot_nucl,my_sc_inds_nucl,my_sc_inde_nucl)
697 !write (iout,*) 'INIT_INT_TABLE nres=',nres,' nnt=',nnt,' nct=',nct
699 write (iout,*) 'Processor',fg_rank,' CG group',kolor,&
700 ' absolute rank',MyRank,&
701 ' n_sc_int_tot',n_sc_int_tot_nucl,' my_sc_inds=',my_sc_inds_nucl,&
702 ' my_sc_inde',my_sc_inde_nucl
706 do i=1,nres !el !maxres
714 iscpstart_nucl(i,j)=0
718 do i=nnt_molec(2),nct_molec(2)-1
720 call int_partition(ind_scint_nucl,my_sc_inds_nucl,my_sc_inde_nucl,i,&
721 iatsc_s_nucl,iatsc_e_nucl,i+1,nct_molec(2),nint_gr_nucl(i), &
722 istart_nucl(i,1),iend_nucl(i,1),*112)
723 print *,istart_nucl(i,1)
726 if (iatsc_s_nucl.eq.0) iatsc_s_nucl=1
727 print *,"tu mam",iatsc_s_nucl,iatsc_e_nucl
730 if (lprint) write (*,*) 'Processor',fg_rank,' CG Group',kolor,&
731 ' absolute rank',myrank,' iatsc_s=',iatsc_s,' iatsc_e=',iatsc_e
735 write (iout,'(a)') 'Interaction array:'
737 write (iout,'(i3,2(2x,2i3))') &
738 i,(istart(i,iint),iend(i,iint),iint=1,nint_gr(i))
742 write (iout,'(a)') 'Interaction array2:'
743 do i=iatsc_s_nucl,iatsc_e_nucl
744 write (iout,'(i3,2(2x,2i4))') &
745 i,(istart_nucl(i,iint),iend_nucl(i,iint),iint=1,nint_gr_nucl(i))
748 ispp=4 !?? wham ispp=2
750 ! Now partition the electrostatic-interaction array
751 if (nres_molec(1).eq.0) then
753 elseif (itype(nres_molec(1),1).eq.ntyp1_molec(1)) then
754 npept=nres_molec(1)-nnt-1
756 npept=nres_molec(1)-nnt
758 nele_int_tot=(npept-ispp)*(npept-ispp+1)/2
759 call int_bounds(nele_int_tot,my_ele_inds,my_ele_inde)
761 write (*,*) 'Processor',fg_rank,' CG group',kolor,&
762 ' absolute rank',MyRank,&
763 ' nele_int_tot',nele_int_tot,' my_ele_inds=',my_ele_inds,&
764 ' my_ele_inde',my_ele_inde
769 ! if (itype(nres_molec(1),1).eq.ntyp1_molec(1)) then
770 ! nct_molec(1)=nres_molec(1)-1
772 ! nct_molec(1)=nres_molec(1)
774 ! print *,"nct",nct,nct_molec(1),itype(nres_molec(1),1),ntyp_molec(1)
775 do i=nnt,nct_molec(1)-3
777 call int_partition(ind_eleint,my_ele_inds,my_ele_inde,i,&
778 iatel_s,iatel_e,i+ispp,nct_molec(1)-1,ijunk,ielstart(i),ielend(i),*13)
781 if (iatel_s.eq.0) iatel_s=1
782 !----------now nucleic acid
783 ! if (itype(nres_molec(2),2).eq.ntyp1_molec(2)) then
784 npept_nucl=nct_molec(2)-nnt_molec(2)
786 ! npept_nucl=nct_molec(2)-nnt_molec(2)
788 nele_int_tot_nucl=(npept_nucl-ispp)*(npept_nucl-ispp+1)/2
789 call int_bounds(nele_int_tot_nucl,my_ele_inds_nucl,my_ele_inde_nucl)
791 write (*,*) 'Processor',fg_rank,' CG group',kolor,&
792 ' absolute rank',MyRank,&
793 ' nele_int_tot',nele_int_tot,' my_ele_inds=',my_ele_inds,&
794 ' my_ele_inde',my_ele_inde
798 ind_eleint_old_nucl=0
799 ! if (itype(nres_molec(1),1).eq.ntyp1_molec(1)) then
800 ! nct_molec(1)=nres_molec(1)-1
802 ! nct_molec(1)=nres_molec(1)
804 ! print *,"nct",nct,nct_molec(1),itype(nres_molec(1),1),ntyp_molec(1)
805 do i=nnt_molec(2),nct_molec(2)-3
807 call int_partition(ind_eleint_nucl,my_ele_inds_nucl,my_ele_inde_nucl,i,&
808 iatel_s_nucl,iatel_e_nucl,i+ispp,nct_molec(2)-1,&
809 ijunk,ielstart_nucl(i),ielend_nucl(i),*113)
812 if (iatel_s_nucl.eq.0) iatel_s_nucl=1
814 nele_int_tot_vdw=(npept-2)*(npept-2+1)/2
815 ! write (iout,*) "nele_int_tot_vdw",nele_int_tot_vdw
816 call int_bounds(nele_int_tot_vdw,my_ele_inds_vdw,my_ele_inde_vdw)
817 ! write (iout,*) "my_ele_inds_vdw",my_ele_inds_vdw,
818 ! & " my_ele_inde_vdw",my_ele_inde_vdw
823 do i=nnt,nct_molec(1)-3
825 call int_partition(ind_eleint_vdw,my_ele_inds_vdw,&
827 iatel_s_vdw,iatel_e_vdw,i+2,nct_molec(1)-1,ijunk,ielstart_vdw(i),&
829 ! write (iout,*) i," ielstart_vdw",ielstart_vdw(i),
830 ! & " ielend_vdw",ielend_vdw(i)
832 if (iatel_s_vdw.eq.0) iatel_s_vdw=1
834 if (iatel_s.eq.0) iatel_s=1
835 if (iatel_s_vdw.eq.0) iatel_s_vdw=1
836 nele_int_tot_vdw_nucl=(npept_nucl-2)*(npept_nucl-2+1)/2
837 ! write (iout,*) "nele_int_tot_vdw",nele_int_tot_vdw
838 call int_bounds(nele_int_tot_vdw_nucl,my_ele_inds_vdw_nucl,&
839 my_ele_inde_vdw_nucl)
840 ! write (iout,*) "my_ele_inds_vdw",my_ele_inds_vdw,
841 ! & " my_ele_inde_vdw",my_ele_inde_vdw
842 ind_eleint_vdw_nucl=0
843 ind_eleint_vdw_old_nucl=0
846 do i=nnt_molec(2),nct_molec(2)-3
848 call int_partition(ind_eleint_vdw_nucl,my_ele_inds_vdw_nucl,&
849 my_ele_inde_vdw_nucl,i,&
850 iatel_s_vdw_nucl,iatel_e_vdw_nucl,i+2,nct_molec(2)-1,&
851 ijunk,ielstart_vdw_nucl(i),&
853 ! write (iout,*) i," ielstart_vdw",ielstart_vdw(i),
854 ! & " ielend_vdw",ielend_vdw(i)
856 if (iatel_s_vdw.eq.0) iatel_s_vdw_nucl=1
861 iatel_e=nct_molec(1)-5 ! ?? wham iatel_e=nct-3
863 ielstart(i)=i+4 ! ?? wham +2
864 ielend(i)=nct_molec(1)-1
867 iatel_e_vdw=nct_molec(1)-3
868 do i=iatel_s_vdw,iatel_e_vdw
870 ielend_vdw(i)=nct_molec(1)-1
874 write (*,'(a)') 'Processor',fg_rank,' CG group',kolor,&
875 ' absolute rank',MyRank
876 write (iout,*) 'Electrostatic interaction array:'
878 write (iout,'(i3,2(2x,2i3))') i,ielstart(i),ielend(i)
884 ! Partition the SC-p interaction array
886 nscp_int_tot=(npept-iscp+1)*(npept-iscp+1)
887 call int_bounds(nscp_int_tot,my_scp_inds,my_scp_inde)
888 if (lprint) write (iout,*) 'Processor',fg_rank,' CG group',kolor,&
889 ' absolute rank',myrank,&
890 ' nscp_int_tot',nscp_int_tot,' my_scp_inds=',my_scp_inds,&
891 ' my_scp_inde',my_scp_inde
896 do i=nnt,nct_molec(1)-1
897 if (i.lt.nnt+iscp) then
898 !d write (iout,*) 'i.le.nnt+iscp'
899 call int_partition(ind_scpint,my_scp_inds,my_scp_inde,i,&
900 iatscp_s,iatscp_e,i+iscp,nct_molec(1),nscp_gr(i),iscpstart(i,1),&
902 else if (i.gt.nct-iscp) then
903 !d write (iout,*) 'i.gt.nct-iscp'
904 call int_partition(ind_scpint,my_scp_inds,my_scp_inde,i,&
905 iatscp_s,iatscp_e,nnt,i-iscp,nscp_gr(i),iscpstart(i,1),&
908 call int_partition(ind_scpint,my_scp_inds,my_scp_inde,i,&
909 iatscp_s,iatscp_e,nnt,i-iscp,nscp_gr(i),iscpstart(i,1),&
912 call int_partition(ind_scpint,my_scp_inds,my_scp_inde,i,&
913 iatscp_s,iatscp_e,i+iscp,nct_molec(1),nscp_gr(i),iscpstart(i,ii),&
918 print *,"before inloop3",iatscp_s,iatscp_e,iscp_nucl
919 nscp_int_tot_nucl=(npept_nucl-iscp_nucl+1)*(npept_nucl-iscp_nucl+1)
920 call int_bounds(nscp_int_tot_nucl,my_scp_inds_nucl,my_scp_inde_nucl)
921 if (lprint) write (iout,*) 'Processor',fg_rank,' CG group',kolor,&
922 ' absolute rank',myrank,&
923 ' nscp_int_tot',nscp_int_tot_nucl,' my_scp_inds=',my_scp_inds_nucl,&
924 ' my_scp_inde',my_scp_inde_nucl
925 print *,"nscp_int_tot_nucl",nscp_int_tot_nucl,my_scp_inds_nucl,my_scp_inde_nucl
929 ind_scpint_old_nucl=0
930 do i=nnt_molec(2),nct_molec(2)-1
931 print *,"inloop3",i,nnt_molec(2)+iscp,nct_molec(2)-iscp
932 if (i.lt.nnt_molec(2)+iscp) then
933 !d write (iout,*) 'i.le.nnt+iscp'
934 call int_partition(ind_scpint_nucl,my_scp_inds_nucl,&
935 my_scp_inde_nucl,i,iatscp_s_nucl,iatscp_e_nucl,i+iscp,&
936 nct_molec(2),nscp_gr_nucl(i),iscpstart_nucl(i,1),&
937 iscpend_nucl(i,1),*114)
938 else if (i.gt.nct_molec(2)-iscp) then
939 !d write (iout,*) 'i.gt.nct-iscp'
940 call int_partition(ind_scpint_nucl,my_scp_inds_nucl,&
942 iatscp_s_nucl,iatscp_e_nucl,nnt_molec(2),i-iscp,nscp_gr_nucl(i),&
943 iscpstart_nucl(i,1),&
944 iscpend_nucl(i,1),*114)
946 call int_partition(ind_scpint_nucl,my_scp_inds_nucl,&
947 my_scp_inde_nucl,i,iatscp_s_nucl,iatscp_e_nucl,nnt_molec(2),&
948 i-iscp,nscp_gr_nucl(i),iscpstart_nucl(i,1),&
949 iscpend_nucl(i,1),*114)
951 call int_partition(ind_scpint_nucl,my_scp_inds_nucl,&
952 my_scp_inde_nucl,i,iatscp_s_nucl,iatscp_e_nucl,i+iscp,&
953 nct_molec(2),nscp_gr_nucl(i),iscpstart_nucl(i,ii),&
954 iscpend_nucl(i,ii),*114)
958 print *, "after inloop3",iatscp_s_nucl,iatscp_e_nucl
959 if (iatscp_s_nucl.eq.0) iatscp_s_nucl=1
962 iatscp_e=nct_molec(1)-1
963 do i=nnt,nct_molec(1)-1
964 if (i.lt.nnt+iscp) then
966 iscpstart(i,1)=i+iscp
967 iscpend(i,1)=nct_molec(1)
968 elseif (i.gt.nct-iscp) then
976 iscpstart(i,2)=i+iscp
977 iscpend(i,2)=nct_molec(1)
981 if (iatscp_s.eq.0) iatscp_s=1
983 write (iout,'(a)') 'SC-p interaction array:'
984 do i=iatscp_s,iatscp_e
985 write (iout,'(i3,2(2x,2i3))') &
986 i,(iscpstart(i,j),iscpend(i,j),j=1,nscp_gr(i))
989 ! Partition local interactions
991 call int_bounds(nres_molec(1)-2,loc_start,loc_end)
992 loc_start=loc_start+1
994 call int_bounds(nres_molec(2)-2,loc_start_nucl,loc_end_nucl)
995 loc_start_nucl=loc_start_nucl+1+nres_molec(1)
996 loc_end_nucl=loc_end_nucl+1+nres_molec(1)
997 call int_bounds(nres_molec(1)-2,ithet_start,ithet_end)
998 ithet_start=ithet_start+2
999 ithet_end=ithet_end+2
1000 call int_bounds(nres_molec(2)-2,ithet_nucl_start,ithet_nucl_end)
1001 ithet_nucl_start=ithet_nucl_start+2+nres_molec(1)
1002 ithet_nucl_end=ithet_nucl_end+2+nres_molec(1)
1003 call int_bounds(nct_molec(1)-nnt-2,iturn3_start,iturn3_end)
1004 iturn3_start=iturn3_start+nnt
1005 iphi_start=iturn3_start+2
1006 iturn3_end=iturn3_end+nnt
1007 iphi_end=iturn3_end+2
1008 iturn3_start=iturn3_start-1
1009 if (iturn3_start.eq.0) iturn3_start=1
1010 iturn3_end=iturn3_end-1
1011 call int_bounds(nct_molec(2)-nnt_molec(2)-2,iphi_nucl_start,iphi_nucl_end)
1012 iphi_nucl_start=iphi_nucl_start+nnt_molec(2)+2
1013 iphi_nucl_end=iphi_nucl_end+nnt_molec(2)+2
1014 print *,"KURDE",iphi_nucl_start,iphi_nucl_end
1015 call int_bounds(nres_molec(1)-3,itau_start,itau_end)
1016 itau_start=itau_start+3
1018 call int_bounds(nres_molec(1)-3,iphi1_start,iphi1_end)
1019 iphi1_start=iphi1_start+3
1020 iphi1_end=iphi1_end+3
1021 call int_bounds(nct_molec(1)-nnt-3,iturn4_start,iturn4_end)
1022 iturn4_start=iturn4_start+nnt
1023 iphid_start=iturn4_start+2
1024 iturn4_end=iturn4_end+nnt
1025 iphid_end=iturn4_end+2
1026 iturn4_start=iturn4_start-1
1027 iturn4_end=iturn4_end-1
1028 if (iturn4_start.eq.0) iturn4_start=1
1029 ! print *,"TUTUTU",nres_molec(1),nres
1030 call int_bounds(nres_molec(1)-2,ibond_start,ibond_end)
1031 ibond_start=ibond_start+1
1032 ibond_end=ibond_end+1
1033 ! print *,ibond_start,ibond_end
1034 call int_bounds(nct_molec(1)-nnt,ibondp_start,ibondp_end)
1035 ibondp_start=ibondp_start+nnt
1036 ibondp_end=ibondp_end+nnt
1037 call int_bounds(nres_molec(2)-2,ibond_nucl_start,ibond_nucl_end)
1038 ibond_nucl_start=ibond_nucl_start+nnt_molec(2)-1
1039 ibond_nucl_end=ibond_nucl_end+nnt_molec(2)-1
1040 print *,"NUCLibond",ibond_nucl_start,ibond_nucl_end
1041 if (nres_molec(2).ne.0) then
1042 print *, "before devision",nnt_molec(2),nct_molec(2)-nnt_molec(2)
1043 call int_bounds(nres_molec(2)-1,ibondp_nucl_start,ibondp_nucl_end)
1044 ibondp_nucl_start=ibondp_nucl_start+nnt_molec(2)-1
1045 ibondp_nucl_end=ibondp_nucl_end+nnt_molec(2)-1
1050 print *,"NUCLibond2",ibondp_nucl_start,ibondp_nucl_end
1053 call int_bounds1(nres_molec(1)-1,ivec_start,ivec_end)
1054 ! print *,"Processor",myrank,fg_rank,fg_rank1,
1055 ! & " ivec_start",ivec_start," ivec_end",ivec_end
1056 iset_start=loc_start+2
1058 call int_bounds(nres_molec(1),ilip_start,ilip_end)
1059 ilip_start=ilip_start
1061 call int_bounds(nres_molec(1)-1,itube_start,itube_end)
1062 itube_start=itube_start
1064 if (ndih_constr.eq.0) then
1068 call int_bounds(ndih_constr,idihconstr_start,idihconstr_end)
1070 if (ntheta_constr.eq.0) then
1071 ithetaconstr_start=1
1075 (ntheta_constr,ithetaconstr_start,ithetaconstr_end)
1077 ! HERE MAKING LISTS FOR MARTINI
1080 itmp=itmp+nres_molec(i)
1083 ! call int_bounds(nres_molec(4)-1,ilipbond_start,ilipbond_end)
1084 ilipbond_start=1+itmp
1085 ilipbond_end=nres_molec(4)-1+itmp
1087 call int_bounds(nres_molec(4)-1,ilipbond_start_tub,ilipbond_end_tub)
1088 ilipbond_start_tub=1+itmp
1089 ilipbond_end_tub=nres_molec(4)-1+itmp
1091 ! call int_bounds(nres_molec(4)-2,ilipang_start,ilipang_end)
1092 ilipang_start=2+itmp
1093 ilipang_end=itmp+nres_molec(4)-1
1094 ! create LJ LIST MAXIMUM
1095 ! Eliminate branching from list
1096 if(.not.allocated(remmat))&
1097 allocate(remmat(itmp+1:nres_molec(4)+itmp,itmp+1:nres_molec(4)+itmp))
1099 do i=1+itmp,nres_molec(4)-1+itmp
1100 if (itype(i,4).eq.12) ibra=i
1101 if (itype(i,4).eq.ntyp1_molec(4)-1) then
1102 ! remmat(ibra-1,i+1)=1
1104 ! remmat(ibra+1,i+1)=1
1108 if (.not.allocated(mlipljlisti)) then
1109 allocate (mlipljlisti(nres_molec(4)*nres_molec(4)/2))
1110 allocate (mlipljlistj(nres_molec(4)*nres_molec(4)/2))
1112 do i=1+itmp,nres_molec(4)-1+itmp
1113 do j=i+2,nres_molec(4)+itmp
1114 if ((itype(i,4).le.ntyp_molec(4)).and.(itype(j,4).le.ntyp_molec(4))&
1115 .and.(remmat(i,j).eq.0)) then
1116 maxljliplist=maxljliplist+1
1117 mlipljlisti(maxljliplist)=i
1118 mlipljlistj(maxljliplist)=j
1119 if (energy_dec) print *,i,j,remmat(i,j),"lj lip list"
1123 ! split the bound of the list
1124 call int_bounds(maxljliplist,iliplj_start,iliplj_end)
1125 iliplj_start=iliplj_start
1126 iliplj_end=iliplj_end
1127 ! now the electrostatic list
1129 if (.not.allocated(mlipeleclisti)) then
1130 allocate (mlipeleclisti(nres_molec(4)*nres_molec(4)/2))
1131 allocate (mlipeleclistj(nres_molec(4)*nres_molec(4)/2))
1133 do i=1+itmp,nres_molec(4)-1+itmp
1134 do j=i+2,nres_molec(4)+itmp
1135 if ((itype(i,4).le.4).and.(itype(j,4).le.4)) then
1136 maxelecliplist=maxelecliplist+1
1137 mlipeleclisti(maxelecliplist)=i
1138 mlipeleclistj(maxelecliplist)=j
1142 call int_bounds(maxelecliplist,ilip_elec_start,ilipelec_end)
1143 ilip_elec_start=ilip_elec_start
1144 ilipelec_end=ilipelec_end
1145 ! nsumgrad=(nres-nnt)*(nres-nnt+1)/2
1147 nsumgrad=(nres-nnt)*(nres-nnt+1)/2
1149 call int_bounds(nsumgrad,ngrad_start,ngrad_end)
1150 igrad_start=((2*nlen+1) &
1151 -sqrt(float((2*nlen-1)**2-8*(ngrad_start-1))))/2
1152 igrad_end=((2*nlen+1) &
1153 -sqrt(float((2*nlen-1)**2-8*(ngrad_end-1))))/2
1154 !el allocate(jgrad_start(igrad_start:igrad_end))
1155 !el allocate(jgrad_end(igrad_start:igrad_end)) !(maxres)
1156 jgrad_start(igrad_start)= &
1157 ngrad_start-(2*nlen-igrad_start)*(igrad_start-1)/2 &
1159 jgrad_end(igrad_start)=nres
1160 if (igrad_end.gt.igrad_start) jgrad_start(igrad_end)=igrad_end+1
1161 jgrad_end(igrad_end)=ngrad_end-(2*nlen-igrad_end)*(igrad_end-1)/2 &
1163 do i=igrad_start+1,igrad_end-1
1167 ! THIS SHOULD BE FIXED
1170 itmp=itmp+nres_molec(i)
1172 call int_bounds(nres_molec(5),icatb_start,icatb_end)
1173 icatb_start=icatb_start+itmp
1174 icatb_end=icatb_end+itmp
1179 write (*,*) 'Processor:',fg_rank,' CG group',kolor,&
1180 ' absolute rank',myrank,&
1181 ' loc_start',loc_start,' loc_end',loc_end,&
1182 ' ithet_start',ithet_start,' ithet_end',ithet_end,&
1183 ' iphi_start',iphi_start,' iphi_end',iphi_end,&
1184 ' iphid_start',iphid_start,' iphid_end',iphid_end,&
1185 ' ibond_start',ibond_start,' ibond_end',ibond_end,&
1186 ' ibondp_start',ibondp_start,' ibondp_end',ibondp_end,&
1187 ' iturn3_start',iturn3_start,' iturn3_end',iturn3_end,&
1188 ' iturn4_start',iturn4_start,' iturn4_end',iturn4_end,&
1189 ' ivec_start',ivec_start,' ivec_end',ivec_end,&
1190 ' iset_start',iset_start,' iset_end',iset_end,&
1191 ' idihconstr_start',idihconstr_start,' idihconstr_end',&
1193 write (*,*) 'Processor:',fg_rank,myrank,' igrad_start',&
1194 igrad_start,' igrad_end',igrad_end,' ngrad_start',ngrad_start,&
1195 ' ngrad_end',ngrad_end
1196 ! do i=igrad_start,igrad_end
1197 ! write(*,*) 'Processor:',fg_rank,myrank,i,&
1198 ! jgrad_start(i),jgrad_end(i)
1201 if (nfgtasks.gt.1) then
1202 call MPI_Allgather(ivec_start,1,MPI_INTEGER,ivec_displ(0),1,&
1203 MPI_INTEGER,FG_COMM1,IERROR)
1204 iaux=ivec_end-ivec_start+1
1205 call MPI_Allgather(iaux,1,MPI_INTEGER,ivec_count(0),1,&
1206 MPI_INTEGER,FG_COMM1,IERROR)
1207 call MPI_Allgather(iset_start-2,1,MPI_INTEGER,iset_displ(0),1,&
1208 MPI_INTEGER,FG_COMM,IERROR)
1209 iaux=iset_end-iset_start+1
1210 call MPI_Allgather(iaux,1,MPI_INTEGER,iset_count(0),1,&
1211 MPI_INTEGER,FG_COMM,IERROR)
1212 call MPI_Allgather(ibond_start,1,MPI_INTEGER,ibond_displ(0),1,&
1213 MPI_INTEGER,FG_COMM,IERROR)
1214 iaux=ibond_end-ibond_start+1
1215 call MPI_Allgather(iaux,1,MPI_INTEGER,ibond_count(0),1,&
1216 MPI_INTEGER,FG_COMM,IERROR)
1217 call MPI_Allgather(ithet_start,1,MPI_INTEGER,ithet_displ(0),1,&
1218 MPI_INTEGER,FG_COMM,IERROR)
1219 iaux=ithet_end-ithet_start+1
1220 call MPI_Allgather(iaux,1,MPI_INTEGER,ithet_count(0),1,&
1221 MPI_INTEGER,FG_COMM,IERROR)
1222 call MPI_Allgather(iphi_start,1,MPI_INTEGER,iphi_displ(0),1,&
1223 MPI_INTEGER,FG_COMM,IERROR)
1224 iaux=iphi_end-iphi_start+1
1225 call MPI_Allgather(iaux,1,MPI_INTEGER,iphi_count(0),1,&
1226 MPI_INTEGER,FG_COMM,IERROR)
1227 call MPI_Allgather(iphi1_start,1,MPI_INTEGER,iphi1_displ(0),1,&
1228 MPI_INTEGER,FG_COMM,IERROR)
1229 iaux=iphi1_end-iphi1_start+1
1230 call MPI_Allgather(iaux,1,MPI_INTEGER,iphi1_count(0),1,&
1231 MPI_INTEGER,FG_COMM,IERROR)
1238 call MPI_Allgather(iturn3_start,1,MPI_INTEGER,&
1239 iturn3_start_all(0),1,MPI_INTEGER,FG_COMM,IERROR)
1240 call MPI_Allgather(iturn4_start,1,MPI_INTEGER,&
1241 iturn4_start_all(0),1,MPI_INTEGER,FG_COMM,IERROR)
1242 call MPI_Allgather(iturn3_end,1,MPI_INTEGER,&
1243 iturn3_end_all(0),1,MPI_INTEGER,FG_COMM,IERROR)
1244 call MPI_Allgather(iturn4_end,1,MPI_INTEGER,&
1245 iturn4_end_all(0),1,MPI_INTEGER,FG_COMM,IERROR)
1246 call MPI_Allgather(iatel_s,1,MPI_INTEGER,&
1247 iatel_s_all(0),1,MPI_INTEGER,FG_COMM,IERROR)
1248 call MPI_Allgather(iatel_e,1,MPI_INTEGER,&
1249 iatel_e_all(0),1,MPI_INTEGER,FG_COMM,IERROR)
1250 call MPI_Allgather(ielstart(1),nres,MPI_INTEGER,&
1251 ielstart_all(1,0),nres,MPI_INTEGER,FG_COMM,IERROR)
1252 call MPI_Allgather(ielend(1),nres,MPI_INTEGER,&
1253 ielend_all(1,0),nres,MPI_INTEGER,FG_COMM,IERROR)
1255 write (iout,*) "iatel_s_all",(iatel_s_all(i),i=0,nfgtasks)
1256 write (iout,*) "iatel_e_all",(iatel_e_all(i),i=0,nfgtasks)
1257 write (iout,*) "iturn3_start_all",&
1258 (iturn3_start_all(i),i=0,nfgtasks-1)
1259 write (iout,*) "iturn3_end_all",&
1260 (iturn3_end_all(i),i=0,nfgtasks-1)
1261 write (iout,*) "iturn4_start_all",&
1262 (iturn4_start_all(i),i=0,nfgtasks-1)
1263 write (iout,*) "iturn4_end_all",&
1264 (iturn4_end_all(i),i=0,nfgtasks-1)
1265 write (iout,*) "The ielstart_all array"
1267 ! if (iturn3_start_all(i).le.0) iturn3_start_all(i)=1
1268 ! if (iturn4_start_all(i).le.0) iturn4_start_all(i)=1
1271 write (iout,'(20i4)') i,(ielstart_all(i,j),j=0,nfgtasks-1)
1273 write (iout,*) "The ielend_all array"
1275 write (iout,'(20i4)') i,(ielend_all(i,j),j=0,nfgtasks-1)
1281 itask_cont_from(0)=fg_rank
1282 itask_cont_to(0)=fg_rank
1284 !el allocate(iturn3_sent(4,iturn3_start:iturn3_end))
1285 !el allocate(iturn4_sent(4,iturn4_start:iturn4_end)) !(4,maxres)
1286 do ii=iturn3_start,iturn3_end
1287 call add_int(ii,ii+2,iturn3_sent(1,ii),&
1288 ntask_cont_to,itask_cont_to,flag)
1290 do ii=iturn4_start,iturn4_end
1291 call add_int(ii,ii+3,iturn4_sent(1,ii),&
1292 ntask_cont_to,itask_cont_to,flag)
1294 do ii=iturn3_start,iturn3_end
1295 call add_int_from(ii,ii+2,ntask_cont_from,itask_cont_from)
1297 do ii=iturn4_start,iturn4_end
1298 call add_int_from(ii,ii+3,ntask_cont_from,itask_cont_from)
1301 write (iout,*) "After turn3 ntask_cont_from",ntask_cont_from,&
1302 " ntask_cont_to",ntask_cont_to
1303 write (iout,*) "itask_cont_from",&
1304 (itask_cont_from(i),i=1,ntask_cont_from)
1305 write (iout,*) "itask_cont_to",&
1306 (itask_cont_to(i),i=1,ntask_cont_to)
1309 ! write (iout,*) "Loop forward"
1311 do i=iatel_s,iatel_e
1312 ! write (iout,*) "from loop i=",i
1314 do j=ielstart(i),ielend(i)
1315 call add_int_from(i,j,ntask_cont_from,itask_cont_from)
1318 ! write (iout,*) "Loop backward iatel_e-1",iatel_e-1,
1319 ! & " iatel_e",iatel_e
1323 do i=iatel_s,iatel_e
1324 ! write (iout,*) "i",i," ielstart",ielstart(i),
1325 ! & " ielend",ielend(i)
1328 do j=ielstart(i),ielend(i)
1329 call add_int(i,j,iint_sent(1,j,nat_sent+1),ntask_cont_to,&
1334 iat_sent(nat_sent)=i
1339 write (iout,*)"After longrange ntask_cont_from",ntask_cont_from,&
1340 " ntask_cont_to",ntask_cont_to
1341 write (iout,*) "itask_cont_from",&
1342 (itask_cont_from(i),i=1,ntask_cont_from)
1343 write (iout,*) "itask_cont_to",&
1344 (itask_cont_to(i),i=1,ntask_cont_to)
1347 write (iout,*) "iint_sent"
1350 write (iout,'(20i4)') ii,(j,(iint_sent(k,j,i),k=1,4),&
1351 j=ielstart(ii),ielend(ii))
1354 write (iout,*) "iturn3_sent iturn3_start",iturn3_start,&
1355 " iturn3_end",iturn3_end
1356 write (iout,'(20i4)') (i,(iturn3_sent(j,i),j=1,4),&
1357 i=iturn3_start,iturn3_end)
1358 write (iout,*) "iturn4_sent iturn4_start",iturn4_start,&
1359 " iturn4_end",iturn4_end
1360 write (iout,'(20i4)') (i,(iturn4_sent(j,i),j=1,4),&
1361 i=iturn4_start,iturn4_end)
1364 call MPI_Gather(ntask_cont_from,1,MPI_INTEGER,&
1365 ntask_cont_from_all,1,MPI_INTEGER,king,FG_COMM,IERR)
1366 ! write (iout,*) "Gather ntask_cont_from ended"
1368 call MPI_Gather(itask_cont_from(0),nfgtasks,MPI_INTEGER,&
1369 itask_cont_from_all(0,0),nfgtasks,MPI_INTEGER,king,&
1371 ! write (iout,*) "Gather itask_cont_from ended"
1373 call MPI_Gather(ntask_cont_to,1,MPI_INTEGER,ntask_cont_to_all,&
1374 1,MPI_INTEGER,king,FG_COMM,IERR)
1375 ! write (iout,*) "Gather ntask_cont_to ended"
1377 call MPI_Gather(itask_cont_to,nfgtasks,MPI_INTEGER,&
1378 itask_cont_to_all,nfgtasks,MPI_INTEGER,king,FG_COMM,IERR)
1379 ! write (iout,*) "Gather itask_cont_to ended"
1381 if (fg_rank.eq.king) then
1382 write (iout,*)"Contact receive task map (proc, #tasks, tasks)"
1384 write (iout,'(20i4)') i,ntask_cont_from_all(i),&
1385 (itask_cont_from_all(j,i),j=1,ntask_cont_from_all(i))
1389 write (iout,*) "Contact send task map (proc, #tasks, tasks)"
1391 write (iout,'(20i4)') i,ntask_cont_to_all(i),&
1392 (itask_cont_to_all(j,i),j=1,ntask_cont_to_all(i))
1396 ! Check if every send will have a matching receive
1400 ncheck_to=ncheck_to+ntask_cont_to_all(i)
1401 ncheck_from=ncheck_from+ntask_cont_from_all(i)
1403 write (iout,*) "Control sums",ncheck_from,ncheck_to
1404 if (ncheck_from.ne.ncheck_to) then
1405 write (iout,*) "Error: #receive differs from #send."
1406 write (iout,*) "Terminating program...!"
1412 do j=1,ntask_cont_to_all(i)
1413 ii=itask_cont_to_all(j,i)
1414 do k=1,ntask_cont_from_all(ii)
1415 if (itask_cont_from_all(k,ii).eq.i) then
1416 if(lprint)write(iout,*)"Matching send/receive",i,ii
1420 if (k.eq.ntask_cont_from_all(ii)+1) then
1422 write (iout,*) "Error: send by",j," to",ii,&
1423 " would have no matching receive"
1429 write (iout,*) "Unmatched sends; terminating program"
1433 call MPI_Bcast(flag,1,MPI_LOGICAL,king,FG_COMM,IERROR)
1434 ! write (iout,*) "flag broadcast ended flag=",flag
1437 call MPI_Finalize(IERROR)
1438 stop "Error in INIT_INT_TABLE: unmatched send/receive."
1440 call MPI_Comm_group(FG_COMM,fg_group,IERR)
1441 ! write (iout,*) "MPI_Comm_group ended"
1443 call MPI_Group_incl(fg_group,ntask_cont_from+1,&
1444 itask_cont_from(0),CONT_FROM_GROUP,IERR)
1445 call MPI_Group_incl(fg_group,ntask_cont_to+1,itask_cont_to(0),&
1450 iaux=4*(ielend(ii)-ielstart(ii)+1)
1451 if (iaux.lt.0) iaux=0
1452 call MPI_Group_translate_ranks(fg_group,iaux,&
1453 iint_sent(1,ielstart(ii),i),CONT_TO_GROUP,&
1454 iint_sent_local(1,ielstart(ii),i),IERR )
1455 ! write (iout,*) "Ranks translated i=",i
1459 iaux=4*(iturn3_end-iturn3_start+1)
1460 if (iaux.lt.0) iaux=0
1461 call MPI_Group_translate_ranks(fg_group,iaux,&
1462 iturn3_sent(1,iturn3_start),CONT_TO_GROUP,&
1463 iturn3_sent_local(1,iturn3_start),IERR)
1464 iaux=4*(iturn4_end-iturn4_start+1)
1465 if (iaux.lt.0) iaux=0
1466 call MPI_Group_translate_ranks(fg_group,iaux,&
1467 iturn4_sent(1,iturn4_start),CONT_TO_GROUP,&
1468 iturn4_sent_local(1,iturn4_start),IERR)
1472 write (iout,*) "iint_sent_local"
1475 write (iout,'(20i4)') ii,(j,(iint_sent_local(k,j,i),k=1,4),&
1476 j=ielstart(ii),ielend(ii))
1480 if (iturn3_end.gt.0) then
1481 write (iout,*) "iturn3_sent_local iturn3_start",iturn3_start,&
1482 " iturn3_end",iturn3_end
1483 write (iout,'(20i4)') (i,(iturn3_sent_local(j,i),j=1,4),&
1484 i=iturn3_start,iturn3_end)
1485 write (iout,*) "iturn4_sent_local iturn4_start",iturn4_start,&
1486 " iturn4_end",iturn4_end
1487 write (iout,'(20i4)') (i,(iturn4_sent_local(j,i),j=1,4),&
1488 i=iturn4_start,iturn4_end)
1492 call MPI_Group_free(fg_group,ierr)
1493 call MPI_Group_free(cont_from_group,ierr)
1494 call MPI_Group_free(cont_to_group,ierr)
1495 call MPI_Type_contiguous(3,MPI_DOUBLE_PRECISION,MPI_UYZ,IERROR)
1496 call MPI_Type_commit(MPI_UYZ,IERROR)
1497 call MPI_Type_contiguous(18,MPI_DOUBLE_PRECISION,MPI_UYZGRAD,&
1499 call MPI_Type_commit(MPI_UYZGRAD,IERROR)
1500 call MPI_Type_contiguous(maxcontsshi,MPI_INTEGER,MPI_I50,IERROR)
1501 call MPI_Type_commit(MPI_I50,IERROR)
1502 call MPI_Type_contiguous(maxcontsshi,MPI_DOUBLE_PRECISION,MPI_D50,IERROR)
1503 call MPI_Type_commit(MPI_D50,IERROR)
1505 impishi=maxcontsshi*3
1506 ! call MPI_Type_contiguous(impishi,MPI_DOUBLE_PRECISION, &
1508 ! call MPI_Type_commit(MPI_SHI,IERROR)
1509 ! print *,MPI_SHI,"MPI_SHI",MPI_D50
1510 call MPI_Type_contiguous(2,MPI_DOUBLE_PRECISION,MPI_MU,IERROR)
1511 call MPI_Type_commit(MPI_MU,IERROR)
1512 call MPI_Type_contiguous(4,MPI_DOUBLE_PRECISION,MPI_MAT1,IERROR)
1513 call MPI_Type_commit(MPI_MAT1,IERROR)
1514 call MPI_Type_contiguous(8,MPI_DOUBLE_PRECISION,MPI_MAT2,IERROR)
1515 call MPI_Type_commit(MPI_MAT2,IERROR)
1516 call MPI_Type_contiguous(6,MPI_DOUBLE_PRECISION,MPI_THET,IERROR)
1517 call MPI_Type_commit(MPI_THET,IERROR)
1518 call MPI_Type_contiguous(9,MPI_DOUBLE_PRECISION,MPI_GAM,IERROR)
1519 call MPI_Type_commit(MPI_GAM,IERROR)
1521 !el allocate(lentyp(0:nfgtasks-1))
1523 ! 9/22/08 Derived types to send matrices which appear in correlation terms
1525 if (ivec_count(i).eq.ivec_count(0)) then
1531 do ind_typ=lentyp(0),lentyp(nfgtasks-1)
1532 if (ind_typ.eq.0) then
1533 ichunk=ivec_count(0)
1535 ichunk=ivec_count(1)
1542 ! displs(i)=displs(i-1)+blocklengths(i-1)*maxres
1545 ! blocklengths(i)=blocklengths(i)*ichunk
1547 ! write (iout,*) "blocklengths and displs"
1549 ! write (iout,*) i,blocklengths(i),displs(i)
1552 ! call MPI_Type_indexed(4,blocklengths(1),displs(1),
1553 ! & MPI_DOUBLE_PRECISION,MPI_ROTAT1(ind_typ),IERROR)
1554 ! call MPI_Type_commit(MPI_ROTAT1(ind_typ),IERROR)
1555 ! write (iout,*) "MPI_ROTAT1",MPI_ROTAT1
1561 ! displs(i)=displs(i-1)+blocklengths(i-1)*maxres
1564 ! blocklengths(i)=blocklengths(i)*ichunk
1566 ! write (iout,*) "blocklengths and displs"
1568 ! write (iout,*) i,blocklengths(i),displs(i)
1571 ! call MPI_Type_indexed(4,blocklengths(1),displs(1),
1572 ! & MPI_DOUBLE_PRECISION,MPI_ROTAT2(ind_typ),IERROR)
1573 ! call MPI_Type_commit(MPI_ROTAT2(ind_typ),IERROR)
1574 ! write (iout,*) "MPI_ROTAT2",MPI_ROTAT2
1580 displs(i)=displs(i-1)+blocklengths(i-1)*nres !maxres
1583 blocklengths(i)=blocklengths(i)*ichunk
1585 call MPI_Type_indexed(8,blocklengths,displs,&
1586 MPI_DOUBLE_PRECISION,MPI_PRECOMP11(ind_typ),IERROR)
1587 call MPI_Type_commit(MPI_PRECOMP11(ind_typ),IERROR)
1593 displs(i)=displs(i-1)+blocklengths(i-1)*nres !maxres
1596 blocklengths(i)=blocklengths(i)*ichunk
1598 call MPI_Type_indexed(8,blocklengths,displs,&
1599 MPI_DOUBLE_PRECISION,MPI_PRECOMP12(ind_typ),IERROR)
1600 call MPI_Type_commit(MPI_PRECOMP12(ind_typ),IERROR)
1606 displs(i)=displs(i-1)+blocklengths(i-1)*nres !maxres
1609 blocklengths(i)=blocklengths(i)*ichunk
1611 call MPI_Type_indexed(6,blocklengths,displs,&
1612 MPI_DOUBLE_PRECISION,MPI_PRECOMP22(ind_typ),IERROR)
1613 call MPI_Type_commit(MPI_PRECOMP22(ind_typ),IERROR)
1619 displs(i)=displs(i-1)+blocklengths(i-1)*nres !maxres
1622 blocklengths(i)=blocklengths(i)*ichunk
1624 call MPI_Type_indexed(2,blocklengths,displs,&
1625 MPI_DOUBLE_PRECISION,MPI_PRECOMP23(ind_typ),IERROR)
1626 call MPI_Type_commit(MPI_PRECOMP23(ind_typ),IERROR)
1632 displs(i)=displs(i-1)+blocklengths(i-1)*nres !maxres
1635 blocklengths(i)=blocklengths(i)*ichunk
1637 call MPI_Type_indexed(4,blocklengths,displs,&
1638 MPI_DOUBLE_PRECISION,MPI_ROTAT_OLD(ind_typ),IERROR)
1639 call MPI_Type_commit(MPI_ROTAT_OLD(ind_typ),IERROR)
1643 iint_start=ivec_start+1
1646 iint_count(i)=ivec_count(i)
1647 iint_displ(i)=ivec_displ(i)
1648 ivec_displ(i)=ivec_displ(i)-1
1649 iset_displ(i)=iset_displ(i)-1
1650 ithet_displ(i)=ithet_displ(i)-1
1651 iphi_displ(i)=iphi_displ(i)-1
1652 iphi1_displ(i)=iphi1_displ(i)-1
1653 ibond_displ(i)=ibond_displ(i)-1
1655 if (nfgtasks.gt.1 .and. fg_rank.eq.king &
1656 .and. (me.eq.0 .or. .not. out1file)) then
1657 write (iout,*) "IVEC_DISPL, IVEC_COUNT, ISET_START, ISET_COUNT"
1659 write (iout,*) i,ivec_displ(i),ivec_count(i),iset_displ(i),&
1662 write (iout,*) "iphi_start",iphi_start," iphi_end",iphi_end,&
1663 " iphi1_start",iphi1_start," iphi1_end",iphi1_end
1664 write (iout,*)"IPHI_COUNT, IPHI_DISPL, IPHI1_COUNT, IPHI1_DISPL"
1666 write (iout,*) i,iphi_count(i),iphi_displ(i),iphi1_count(i),&
1669 write(iout,'(i10,a,i10,a,i10,a/a,i3,a)') n_sc_int_tot,' SC-SC ',&
1670 nele_int_tot,' electrostatic and ',nscp_int_tot,&
1671 ' SC-p interactions','were distributed among',nfgtasks,&
1672 ' fine-grain processors.'
1676 loc_end=nres_molec(1)-1
1678 ithet_end=nres_molec(1)
1679 ithet_nucl_start=3+nres_molec(1)
1680 ithet_nucl_end=nres_molec(1)+nres_molec(2)
1682 iturn3_end=nct_molec(1)-3
1684 iturn4_end=nct_molec(1)-4
1686 iphi_end=nct_molec(1)
1688 iphi1_end=nres_molec(1)
1689 iphi_nucl_start=4+nres_molec(1)
1690 iphi_nucl_end=nres_molec(1)+nres_molec(2)
1692 idihconstr_end=ndih_constr
1693 ithetaconstr_start=1
1694 ithetaconstr_end=ntheta_constr
1695 iphid_start=iphi_start
1696 iphid_end=iphi_end-1
1698 itau_end=nres_molec(1)
1700 ibond_end=nres_molec(1)-1
1701 ibond_nucl_start=2+nres_molec(1)
1702 ibond_nucl_end=nres_molec(2)-1
1704 ibondp_end=nct_molec(1)-1
1705 ibondp_nucl_start=nnt_molec(2)
1706 ibondp_nucl_end=nct_molec(2)
1708 ivec_end=nres_molec(1)-1
1710 iset_end=nres_molec(1)+1
1712 iint_end=nres_molec(1)-1
1714 ilip_end=nres_molec(1)
1716 itube_end=nres_molec(1)
1718 !el common /przechowalnia/
1719 ! deallocate(iturn3_start_all)
1720 ! deallocate(iturn3_end_all)
1721 ! deallocate(iturn4_start_all)
1722 ! deallocate(iturn4_end_all)
1723 ! deallocate(iatel_s_all)
1724 ! deallocate(iatel_e_all)
1725 ! deallocate(ielstart_all)
1726 ! deallocate(ielend_all)
1728 ! deallocate(ntask_cont_from_all)
1729 ! deallocate(ntask_cont_to_all)
1730 ! deallocate(itask_cont_from_all)
1731 ! deallocate(itask_cont_to_all)
1734 end subroutine init_int_table
1736 !-----------------------------------------------------------------------------
1737 subroutine add_int(ii,jj,itask,ntask_cont_to,itask_cont_to,flag)
1740 ! include "DIMENSIONS"
1741 ! include "COMMON.INTERACT"
1742 ! include "COMMON.SETUP"
1743 ! include "COMMON.IOUNITS"
1744 integer :: ii,jj,ntask_cont_to
1745 integer,dimension(4) :: itask
1746 integer :: itask_cont_to(0:nfgtasks-1) !(0:max_fg_procs-1)
1748 !el integer,dimension(0:nfgtasks) :: iturn3_start_all,iturn3_end_all,iturn4_start_all,&
1749 !el iturn4_end_all,iatel_s_all,iatel_e_all !(0:max_fg_procs)
1750 !el integer,dimension(nres,0:nfgtasks-1) :: ielstart_all,ielend_all !(maxres,0:max_fg_procs-1)
1751 !el common /przechowalnia/ iturn3_start_all,iturn3_end_all,iturn4_start_all,&
1752 !el iturn4_end_all,iatel_s_all,iatel_e_all,ielstart_all,ielend_all
1753 integer :: iproc,isent,k,l
1754 ! Determines whether to send interaction ii,jj to other processors; a given
1755 ! interaction can be sent to at most 2 processors.
1756 ! Sets flag=.true. if interaction ii,jj needs to be sent to at least
1757 ! one processor, otherwise flag is unchanged from the input value.
1763 ! write (iout,*) "ii",ii," jj",jj
1764 ! Loop over processors to check if anybody could need interaction ii,jj
1765 do iproc=0,fg_rank-1
1766 ! Check if the interaction matches any turn3 at iproc
1767 do k=iturn3_start_all(iproc),iturn3_end_all(iproc)
1769 if (k.eq.ii-1 .and. l.eq.jj-1 .or. k.eq.ii-1 .and. l.eq.jj+1 &
1770 .or. k.eq.ii+1 .and. l.eq.jj+1 .or. k.eq.ii+1 .and. l.eq.jj-1) &
1772 ! write (iout,*) "turn3 to iproc",iproc," ij",ii,jj,"kl",k,l
1775 if (iproc.ne.itask(1).and.iproc.ne.itask(2) &
1776 .and.iproc.ne.itask(3).and.iproc.ne.itask(4)) then
1779 call add_task(iproc,ntask_cont_to,itask_cont_to)
1783 ! Check if the interaction matches any turn4 at iproc
1784 do k=iturn4_start_all(iproc),iturn4_end_all(iproc)
1786 if (k.eq.ii-1 .and. l.eq.jj-1 .or. k.eq.ii-1 .and. l.eq.jj+1 &
1787 .or. k.eq.ii+1 .and. l.eq.jj+1 .or. k.eq.ii+1 .and. l.eq.jj-1) &
1789 ! write (iout,*) "turn3 to iproc",iproc," ij",ii,jj," kl",k,l
1792 if (iproc.ne.itask(1).and.iproc.ne.itask(2) &
1793 .and.iproc.ne.itask(3).and.iproc.ne.itask(4)) then
1796 call add_task(iproc,ntask_cont_to,itask_cont_to)
1800 if (iatel_s_all(iproc).gt.0 .and. iatel_e_all(iproc).gt.0 .and. &
1801 iatel_s_all(iproc).le.ii-1 .and. iatel_e_all(iproc).ge.ii-1)then
1802 if (ielstart_all(ii-1,iproc).le.jj-1.and. &
1803 ielend_all(ii-1,iproc).ge.jj-1) then
1805 if (iproc.ne.itask(1).and.iproc.ne.itask(2) &
1806 .and.iproc.ne.itask(3).and.iproc.ne.itask(4)) then
1809 call add_task(iproc,ntask_cont_to,itask_cont_to)
1812 if (ielstart_all(ii-1,iproc).le.jj+1.and. &
1813 ielend_all(ii-1,iproc).ge.jj+1) then
1815 if (iproc.ne.itask(1).and.iproc.ne.itask(2) &
1816 .and.iproc.ne.itask(3).and.iproc.ne.itask(4)) then
1819 call add_task(iproc,ntask_cont_to,itask_cont_to)
1825 end subroutine add_int
1826 !-----------------------------------------------------------------------------
1827 subroutine add_int_from(ii,jj,ntask_cont_from,itask_cont_from)
1831 ! include "DIMENSIONS"
1832 ! include "COMMON.INTERACT"
1833 ! include "COMMON.SETUP"
1834 ! include "COMMON.IOUNITS"
1835 integer :: ii,jj,itask(2),ntask_cont_from,&
1836 itask_cont_from(0:nfgtasks-1) !(0:max_fg_procs)
1838 !el integer,dimension(0:nfgtasks) :: iturn3_start_all,iturn3_end_all,&
1839 !el iturn4_start_all,iturn4_end_all,iatel_s_all,iatel_e_all !(0:max_fg_procs)
1840 !el integer,dimension(nres,0:nfgtasks-1) :: ielstart_all,ielend_all !(maxres,0:max_fg_procs-1)
1841 !el common /przechowalnia/ iturn3_start_all,iturn3_end_all,iturn4_start_all,&
1842 !el iturn4_end_all,iatel_s_all,iatel_e_all,ielstart_all,ielend_all
1843 integer :: iproc,k,l
1844 do iproc=fg_rank+1,nfgtasks-1
1845 do k=iturn3_start_all(iproc),iturn3_end_all(iproc)
1847 if (k.eq.ii+1 .and. l.eq.jj+1 .or. k.eq.ii+1.and.l.eq.jj-1 &
1848 .or. k.eq.ii-1 .and. l.eq.jj-1 .or. k.eq.ii-1 .and. l.eq.jj+1) &
1850 ! write (iout,*)"turn3 from iproc",iproc," ij",ii,jj," kl",k,l
1851 call add_task(iproc,ntask_cont_from,itask_cont_from)
1854 do k=iturn4_start_all(iproc),iturn4_end_all(iproc)
1856 if (k.eq.ii+1 .and. l.eq.jj+1 .or. k.eq.ii+1.and.l.eq.jj-1 &
1857 .or. k.eq.ii-1 .and. l.eq.jj-1 .or. k.eq.ii-1 .and. l.eq.jj+1) &
1859 ! write (iout,*)"turn4 from iproc",iproc," ij",ii,jj," kl",k,l
1860 call add_task(iproc,ntask_cont_from,itask_cont_from)
1863 if (iatel_s_all(iproc).gt.0 .and. iatel_e_all(iproc).gt.0) then
1864 if (ii+1.ge.iatel_s_all(iproc).and.ii+1.le.iatel_e_all(iproc)) &
1866 if (jj+1.ge.ielstart_all(ii+1,iproc).and. &
1867 jj+1.le.ielend_all(ii+1,iproc)) then
1868 call add_task(iproc,ntask_cont_from,itask_cont_from)
1870 if (jj-1.ge.ielstart_all(ii+1,iproc).and. &
1871 jj-1.le.ielend_all(ii+1,iproc)) then
1872 call add_task(iproc,ntask_cont_from,itask_cont_from)
1875 if (ii-1.ge.iatel_s_all(iproc).and.ii-1.le.iatel_e_all(iproc)) &
1877 if (jj-1.ge.ielstart_all(ii-1,iproc).and. &
1878 jj-1.le.ielend_all(ii-1,iproc)) then
1879 call add_task(iproc,ntask_cont_from,itask_cont_from)
1881 if (jj+1.ge.ielstart_all(ii-1,iproc).and. &
1882 jj+1.le.ielend_all(ii-1,iproc)) then
1883 call add_task(iproc,ntask_cont_from,itask_cont_from)
1889 end subroutine add_int_from
1890 !-----------------------------------------------------------------------------
1891 subroutine add_task(iproc,ntask_cont,itask_cont)
1895 ! include "DIMENSIONS"
1896 integer :: iproc,ntask_cont,itask_cont(0:nfgtasks-1) !(0:max_fg_procs-1)
1899 if (itask_cont(ii).eq.iproc) return
1901 ntask_cont=ntask_cont+1
1902 itask_cont(ntask_cont)=iproc
1904 end subroutine add_task
1906 !-----------------------------------------------------------------------------
1907 #if defined MPI || defined WHAM_RUN
1908 subroutine int_partition(int_index,lower_index,upper_index,atom,&
1909 at_start,at_end,first_atom,last_atom,int_gr,jat_start,jat_end,*)
1911 ! implicit real*8 (a-h,o-z)
1912 ! include 'DIMENSIONS'
1913 ! include 'COMMON.IOUNITS'
1914 integer :: int_index,lower_index,upper_index,atom,at_start,at_end,&
1915 first_atom,last_atom,int_gr,jat_start,jat_end,int_index_old
1918 if (lprn) write (iout,*) 'int_index=',int_index
1919 int_index_old=int_index
1920 int_index=int_index+last_atom-first_atom+1
1922 write (iout,*) 'int_index=',int_index,&
1923 ' int_index_old',int_index_old,&
1924 ' lower_index=',lower_index,&
1925 ' upper_index=',upper_index,&
1926 ' atom=',atom,' first_atom=',first_atom,&
1927 ' last_atom=',last_atom
1928 if (int_index.ge.lower_index) then
1930 if (at_start.eq.0) then
1932 jat_start=first_atom-1+lower_index-int_index_old
1934 jat_start=first_atom
1936 if (lprn) write (iout,*) 'jat_start',jat_start
1937 if (int_index.ge.upper_index) then
1939 jat_end=first_atom-1+upper_index-int_index_old
1944 if (lprn) write (iout,*) 'jat_end',jat_end
1947 end subroutine int_partition
1949 !-----------------------------------------------------------------------------
1951 subroutine hpb_partition
1953 ! implicit real*8 (a-h,o-z)
1954 ! include 'DIMENSIONS'
1958 ! include 'COMMON.SBRIDGE'
1959 ! include 'COMMON.IOUNITS'
1960 ! include 'COMMON.SETUP'
1962 call int_bounds(nhpb,link_start,link_end)
1963 write (iout,*) 'Processor',fg_rank,' CG group',kolor,&
1964 ' absolute rank',MyRank,&
1965 ' nhpb',nhpb,' link_start=',link_start,&
1966 ' link_end',link_end
1972 end subroutine hpb_partition
1974 !-----------------------------------------------------------------------------
1975 ! misc.f in module io_base
1976 !-----------------------------------------------------------------------------
1977 !-----------------------------------------------------------------------------
1979 !-----------------------------------------------------------------------------
1980 subroutine getenv_loc(var, val)
1982 character(*) :: var, val
1985 character(len=2000) :: line
1988 open (196,file='env',status='old',readonly,shared)
1990 ! write(*,*)'looking for ',var
1991 10 read(196,*,err=11,end=11)line
1992 iread=index(line,var)
1993 ! write(*,*)iread,' ',var,' ',line
1994 if (iread.eq.0) go to 10
1995 ! write(*,*)'---> ',line
2001 iread=iread+ilen(var)+1
2002 read (line(iread:),*,err=12,end=12) val
2003 ! write(*,*)'OK: ',var,' = ',val
2009 #elif (defined CRAY)
2010 integer :: lennam,lenval,ierror
2012 ! getenv using a POSIX call, useful on the T3D
2013 ! Sept 1996, comment out error check on advice of H. Pritchard
2016 if(lennam.le.0) stop '--error calling getenv--'
2017 call pxfgetenv(var,lennam,val,lenval,ierror)
2018 !-HP- if(ierror.ne.0) stop '--error returned by pxfgetenv--'
2020 call getenv(var,val)
2024 end subroutine getenv_loc
2025 !-----------------------------------------------------------------------------
2027 !-----------------------------------------------------------------------------
2028 subroutine setup_var
2031 ! implicit real*8 (a-h,o-z)
2032 ! include 'DIMENSIONS'
2033 ! include 'COMMON.IOUNITS'
2034 ! include 'COMMON.GEO'
2035 ! include 'COMMON.VAR'
2036 ! include 'COMMON.INTERACT'
2037 ! include 'COMMON.LOCAL'
2038 ! include 'COMMON.NAMES'
2039 ! include 'COMMON.CHAIN'
2040 ! include 'COMMON.FFIELD'
2041 ! include 'COMMON.SBRIDGE'
2042 ! include 'COMMON.HEADER'
2043 ! include 'COMMON.CONTROL'
2044 ! include 'COMMON.DBASE'
2045 ! include 'COMMON.THREAD'
2046 ! include 'COMMON.TIME1'
2047 ! Set up variable list.
2054 write(iout,*) "i",molnum(i)
2056 if (itype(i,1).ne.10) then
2058 if (itype(i,1).ne.10 .and. itype(i,mnum).ne.ntyp1_molec(mnum) .and. mnum.lt.4) then
2061 ialph(i,1)=nvar+nside
2065 if (indphi.gt.0) then
2067 else if (indback.gt.0) then
2072 !d write (iout,'(3i4)') (i,ialph(i,1),ialph(i,2),i=2,nres-1)
2074 end subroutine setup_var
2075 !-----------------------------------------------------------------------------
2077 !-----------------------------------------------------------------------------
2078 ! $Date: 1994/10/05 16:41:52 $
2081 subroutine set_timers
2084 !el real(kind=8) :: tcpu
2085 ! include 'COMMON.TIME1'
2090 ! Diminish the assigned time limit a little so that there is some time to
2092 ! timlim=batime-150.0
2093 ! Calculate the initial time, if it is not zero (e.g. for the SUN).
2095 #if .not. defined(WHAM_RUN) && .not. defined(CLUSTER)
2097 walltime=MPI_WTIME()
2099 time_allreduce=0.0d0
2104 time_scatter_fmat=0.0d0
2105 time_scatter_ginv=0.0d0
2106 time_scatter_fmatmult=0.0d0
2107 time_scatter_ginvmult=0.0d0
2108 time_barrier_e=0.0d0
2109 time_barrier_g=0.0d0
2112 time_lagrangian=0.0d0
2113 time_sumgradient=0.0d0
2114 time_intcartderiv=0.0d0
2115 time_inttocart=0.0d0
2117 time_fricmatmult=0.0d0
2127 time_fricmatmult=0.0d0
2131 !d print *,' in SET_TIMERS stime=',stime
2133 end subroutine set_timers
2134 !-----------------------------------------------------------------------------
2136 logical function stopx(nf)
2137 ! This function returns .true. if one of the following reasons to exit SUMSL
2138 ! occurs. The "reason" code is stored in WHATSUP passed thru a COMMON block:
2140 !... WHATSUP = 0 - go on, no reason to stop. Stopx will return .false.
2141 !... 1 - Time up in current node;
2142 !... 2 - STOP signal was received from another node because the
2143 !... node's task was accomplished (parallel only);
2144 !... -1 - STOP signal was received from another node because of error;
2145 !... -2 - STOP signal was received from another node, because
2146 !... the node's time was up.
2147 ! implicit real*8 (a-h,o-z)
2148 ! include 'DIMENSIONS'
2150 !el use control_data, only:WhatsUp
2153 !el use MPI_data !include 'COMMON.INFO'
2157 !el logical :: ovrtim
2159 ! include 'COMMON.IOUNITS'
2160 ! include 'COMMON.TIME1'
2163 !d print *,'Processor',MyID,' NF=',nf
2164 !d write (iout,*) "stopx: ",nf
2168 ! Finish if time is up.
2172 else if (mod(nf,100).eq.0) then
2173 ! Other processors might have finished. Check this every 100th function
2175 ! Master checks if any other processor has sent accepted conformation(s) to it.
2176 if (MyID.ne.MasterID) call receive_mcm_info
2177 if (MyID.eq.MasterID) call receive_conf
2178 !d print *,'Processor ',MyID,' is checking STOP: nf=',nf
2179 call recv_stop_sig(Kwita)
2180 if (Kwita.eq.-1) then
2181 write (iout,'(a,i4,a,i5)') 'Processor',&
2182 MyID,' has received STOP signal in STOPX; NF=',nf
2183 write (*,'(a,i4,a,i5)') 'Processor',&
2184 MyID,' has received STOP signal in STOPX; NF=',nf
2187 elseif (Kwita.eq.-2) then
2189 'Processor',MyID,' received TIMEUP-STOP signal in SUMSL.'
2191 'Processor',MyID,' received TIMEUP-STOP signal in SUMSL.'
2194 else if (Kwita.eq.-3) then
2196 'Processor',MyID,' received ERROR-STOP signal in SUMSL.'
2198 'Processor',MyID,' received ERROR-STOP signal in SUMSL.'
2212 !d write (iout,*) "stopx set at .false."
2216 ! Check for FOUND_NAN flag
2218 write(iout,*)" *** stopx : Found a NaN"
2224 ! Finish if time is up.
2227 else if (cutoffviol) then
2236 !-----------------------------------------------------------------------------
2238 logical function stopx(nf)
2240 ! ..................................................................
2243 ! THIS FUNCTION MAY SERVE AS THE STOPX (ASYNCHRONOUS INTERRUPTION)
2244 ! FUNCTION FOR THE NL2SOL (NONLINEAR LEAST-SQUARES) PACKAGE AT
2245 ! THOSE INSTALLATIONS WHICH DO NOT WISH TO IMPLEMENT A
2248 ! *****ALGORITHM NOTES...
2249 ! AT INSTALLATIONS WHERE THE NL2SOL SYSTEM IS USED
2250 ! INTERACTIVELY, THIS DUMMY STOPX SHOULD BE REPLACED BY A
2251 ! FUNCTION THAT RETURNS .TRUE. IF AND ONLY IF THE INTERRUPT
2252 ! (BREAK) KEY HAS BEEN PRESSED SINCE THE LAST CALL ON STOPX.
2254 ! $$$ MODIFIED FOR USE AS THE TIMER ROUTINE.
2255 ! $$$ WHEN THE TIME LIMIT HAS BEEN
2256 ! $$$ REACHED STOPX IS SET TO .TRUE AND INITIATES (IN ITSUM)
2257 ! $$$ AND ORDERLY EXIT OUT OF SUMSL. IF ARRAYS IV AND V ARE
2258 ! $$$ SAVED, THE SUMSL ROUTINES CAN BE RESTARTED AT THE SAME
2259 ! $$$ POINT AT WHICH THEY WERE INTERRUPTED.
2261 ! ..................................................................
2263 ! include 'DIMENSIONS'
2266 ! include 'COMMON.IOUNITS'
2267 ! include 'COMMON.TIME1'
2269 ! include 'COMMON.INFO'
2272 !d print *,'Processor',MyID,' NF=',nf
2275 ! Finish if time is up.
2278 else if (mod(nf,100).eq.0) then
2279 ! Other processors might have finished. Check this every 100th function
2281 !d print *,'Processor ',MyID,' is checking STOP: nf=',nf
2282 call recv_stop_sig(Kwita)
2283 if (Kwita.eq.-1) then
2284 write (iout,'(a,i4,a,i5)') 'Processor',&
2285 MyID,' has received STOP signal in STOPX; NF=',nf
2286 write (*,'(a,i4,a,i5)') 'Processor',&
2287 MyID,' has received STOP signal in STOPX; NF=',nf
2299 !-----------------------------------------------------------------------------
2300 logical function ovrtim()
2302 ! include 'DIMENSIONS'
2303 ! include 'COMMON.IOUNITS'
2304 ! include 'COMMON.TIME1'
2305 !el real(kind=8) :: tcpu
2306 real(kind=8) :: curtim
2309 curtim = MPI_Wtime()-walltime
2313 ! curtim is the current time in seconds.
2314 ! write (iout,*) "curtim",curtim," timlim",timlim," safety",safety
2316 if (curtim .ge. timlim - safety) then
2317 write (iout,'(a,f10.2,a,f10.2,a,f10.2,a)') &
2318 "***************** Elapsed time (",curtim,&
2319 " s) is within the safety limit (",safety,&
2320 " s) of the allocated time (",timlim," s). Terminating."
2328 !elwrite (iout,*) "ovrtim",ovrtim
2331 !-----------------------------------------------------------------------------
2332 real(kind=8) function tcpu()
2334 ! include 'COMMON.TIME1'
2335 real(kind=8) :: seconds
2337 !***************************
2338 ! Next definition for EAGLE (ibm-es9000)
2339 real(kind=8) :: micseconds
2341 tcpu=cputime(micseconds,rcode)
2342 tcpu=(micseconds/1.0E6) - stime
2343 !***************************
2346 !***************************
2347 ! Next definitions for sun
2348 REAL(kind=8) :: ECPU,ETIME,ETCPU
2349 real(kind=8),dimension(2) :: tarray
2352 !***************************
2355 !***************************
2356 ! Next definitions for ksr
2357 ! this function uses the ksr timer ALL_SECONDS from the PMON library to
2358 ! return the elapsed time in seconds
2359 tcpu= all_seconds() - stime
2360 !***************************
2363 !***************************
2364 ! Next definitions for sgi
2365 real(kind=4) :: timar(2), etime
2366 seconds = etime(timar)
2367 !d print *,'seconds=',seconds,' stime=',stime
2370 tcpu=seconds - stime
2371 !***************************
2375 !***************************
2376 ! Next definitions for sgi
2377 real(kind=4) :: timar(2), etime
2378 seconds = etime(timar)
2379 !d print *,'seconds=',seconds,' stime=',stime
2382 tcpu=seconds - stime
2383 !***************************
2388 !***************************
2389 ! Next definitions for Cray
2391 ! curdat=curdat(1:9)
2392 ! call clock(curtim)
2393 ! curtim=curtim(1:8)
2396 !***************************
2399 !***************************
2400 ! Next definitions for RS6000
2401 integer(kind=4) :: i1,mclock
2403 tcpu = (i1+0.0D0)/100.0D0
2406 !***************************
2407 ! next definitions for windows NT Digital fortran
2408 real(kind=4) :: time_real
2409 call cpu_time(time_real)
2413 !***************************
2414 ! next definitions for windows NT Digital fortran
2415 real(kind=4) :: time_real
2416 call cpu_time(time_real)
2422 !-----------------------------------------------------------------------------
2424 subroutine dajczas(rntime,hrtime,mintime,sectime)
2426 ! include 'COMMON.IOUNITS'
2427 integer :: ihr,imn,isc
2428 real(kind=8) :: rntime,hrtime,mintime,sectime
2429 hrtime=rntime/3600.0D0
2431 mintime=aint((rntime-3600.0D0*hrtime)/60.0D0)
2432 sectime=aint((rntime-3600.0D0*hrtime-60.0D0*mintime)+0.5D0)
2433 if (sectime.eq.60.0D0) then
2435 mintime=mintime+1.0D0
2440 write (iout,328) ihr,imn,isc
2441 328 FORMAT(//'***** Computation time: ',I4 ,' hours ',I2 ,&
2442 ' minutes ', I2 ,' seconds *****')
2444 end subroutine dajczas
2445 !-----------------------------------------------------------------------------
2446 subroutine print_detailed_timing
2449 ! implicit real*8 (a-h,o-z)
2450 ! include 'DIMENSIONS'
2454 ! include 'COMMON.IOUNITS'
2455 ! include 'COMMON.TIME1'
2456 ! include 'COMMON.SETUP'
2457 real(kind=8) :: time1,time_barrier
2458 time_barrier = 0.0d0
2462 write (iout,'(80(1h=)/a/(80(1h=)))') &
2463 "Details of FG communication time"
2464 write (*,'(7(a40,1pe15.5/),40(1h-)/a40,1pe15.5/80(1h=))') &
2465 "BROADCAST:",time_bcast,"REDUCE:",time_reduce,&
2466 "GATHER:",time_gather,&
2467 "SCATTER:",time_scatter,"SENDRECV:",time_sendrecv,&
2468 "BARRIER ene",time_barrier_e,&
2469 "BARRIER grad",time_barrier_g,&
2471 time_bcast+time_reduce+time_gather+time_scatter+time_sendrecv
2472 write (*,*) fg_rank,myrank,&
2473 ': Total wall clock time',time1-walltime,' sec'
2474 write (*,*) "Processor",fg_rank,myrank,&
2475 ": BROADCAST time",time_bcast," REDUCE time",&
2476 time_reduce," GATHER time",time_gather," SCATTER time",&
2478 " SCATTER fmatmult",time_scatter_fmatmult,&
2479 " SCATTER ginvmult",time_scatter_ginvmult,&
2480 " SCATTER fmat",time_scatter_fmat,&
2481 " SCATTER ginv",time_scatter_ginv,&
2482 " SENDRECV",time_sendrecv,&
2483 " BARRIER ene",time_barrier_e,&
2484 " BARRIER GRAD",time_barrier_g,&
2485 " BCAST7",time_bcast7," BCASTC",time_bcastc,&
2486 " BCASTW",time_bcastw," ALLREDUCE",time_allreduce,&
2488 time_bcast+time_reduce+time_gather+time_scatter+ &
2489 time_sendrecv+time_barrier+time_bcastc
2491 write (*,*) "Processor",fg_rank,myrank," enecalc",time_enecalc
2492 write (*,*) "Processor",fg_rank,myrank," sumene",time_sumene
2493 write (*,*) "Processor",fg_rank,myrank," intfromcart",&
2495 write (*,*) "Processor",fg_rank,myrank," vecandderiv",&
2497 write (*,*) "Processor",fg_rank,myrank," setmatrices",&
2499 write (*,*) "Processor",fg_rank,myrank," ginvmult",&
2501 write (*,*) "Processor",fg_rank,myrank," fricmatmult",&
2503 write (*,*) "Processor",fg_rank,myrank," inttocart",&
2505 write (*,*) "Processor",fg_rank,myrank," sumgradient",&
2507 write (*,*) "Processor",fg_rank,myrank," intcartderiv",&
2509 if (fg_rank.eq.0) then
2510 write (*,*) "Processor",fg_rank,myrank," lagrangian",&
2512 write (*,*) "Processor",fg_rank,myrank," cartgrad",&
2516 end subroutine print_detailed_timing
2518 !-----------------------------------------------------------------------------
2519 subroutine homology_partition
2521 ! include 'DIMENSIONS'
2525 ! include 'COMMON.SBRIDGE'
2526 ! include 'COMMON.IOUNITS'
2527 ! include 'COMMON.SETUP'
2528 ! include 'COMMON.CONTROL'
2529 ! include 'COMMON.INTERACT'
2530 ! include 'COMMON.HOMOLOGY'
2531 !d write(iout,*)"homology_partition: lim_odl=",lim_odl,
2532 !d & " lim_dih",lim_dih
2534 if (me.eq.king .or. .not. out1file) write (iout,*) "MPI"
2535 call int_bounds(lim_odl,link_start_homo,link_end_homo)
2536 call int_bounds(lim_dih,idihconstr_start_homo, &
2537 idihconstr_end_homo)
2538 idihconstr_start_homo=idihconstr_start_homo+nnt-1+3
2539 idihconstr_end_homo=idihconstr_end_homo+nnt-1+3
2540 if (me.eq.king .or. .not. out1file)&
2541 write (iout,*) 'Processor',fg_rank,' CG group',kolor,&
2542 ' absolute rank',MyRank,&
2543 ' lim_odl',lim_odl,' link_start=',link_start_homo,&
2544 ' link_end',link_end_homo,' lim_dih',lim_dih,&
2545 ' idihconstr_start_homo',idihconstr_start_homo,&
2546 ' idihconstr_end_homo',idihconstr_end_homo
2548 write (iout,*) "Not MPI"
2550 link_end_homo=lim_odl
2551 idihconstr_start_homo=nnt+3
2552 idihconstr_end_homo=lim_dih+nnt-1+3
2554 ' lim_odl',lim_odl,' link_start=',link_start_homo, &
2555 ' link_end',link_end_homo,' lim_dih',lim_dih,&
2556 ' idihconstr_start_homo',idihconstr_start_homo,&
2557 ' idihconstr_end_homo',idihconstr_end_homo
2560 end subroutine homology_partition
2562 !-----------------------------------------------------------------------------