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$ATTRIBUTES C :: proc_proc
101 ! include 'COMMON.IOUNITS'
102 ! include 'COMMON.CHAIN'
103 ! include 'COMMON.INTERACT'
104 ! include 'COMMON.GEO'
105 ! include 'COMMON.LOCAL'
106 ! include 'COMMON.TORSION'
107 ! include 'COMMON.FFIELD'
108 ! include 'COMMON.SBRIDGE'
109 ! include 'COMMON.MCM'
110 ! include 'COMMON.MINIM'
111 ! include 'COMMON.DERIV'
112 ! include 'COMMON.SPLITELE'
114 ! Common blocks from the diagonalization routines
115 !el integer :: IR,IW,IP,IJK,IPK,IDAF,NAV,IODA(400)
116 !el integer :: KDIAG,ICORFL,IXDR
117 !el COMMON /IOFILE/ IR,IW,IP,IJK,IPK,IDAF,NAV,IODA
118 !el COMMON /MACHSW/ KDIAG,ICORFL,IXDR
120 ! real*8 text1 /'initial_i'/
124 integer :: i,j,k,l,ichir1,ichir2,iblock,m,maxit
126 #if .not. defined(WHAM_RUN) && .not. defined(CLUSTER)
129 ! NaNQ initialization
133 idumm=proc_proc(rr,i)
134 #elif defined(WHAM_RUN)
143 allocate(MovTypID(-1:MaxMoveType+1))
144 MovTypID=(/'pool ','chain regrow ',&
145 'multi-bond ','phi ','theta ',&
146 'side chain ','total '/)
149 ! The following is just to define auxiliary variables used in angle conversion
152 pi=4.0D0*datan(1.0D0)
157 rad2deg=1.0D0/deg2rad
158 angmin=10.0D0*deg2rad
185 !rc for write_rmsbank1
187 !dr include secondary structure prediction bias
198 #if defined(WHAM_RUN) || defined(CLUSTER)
202 ! CSA I/O units (separated from others especially for Jooyoung)
213 icsa_bank_reminimized=38
216 !rc for ifc error 118
253 imartprot=303 ! this parameters are between protein and martini form of lipid
257 iiontran=403 ! this is parameter file for transition metals
260 #if defined(WHAM_RUN) || defined(CLUSTER)
262 ! setting the mpi variables for WHAM
269 ! Set default weights of the energy terms.
271 wsc=1.0D0 ! in wham: wlong=1.0D0
280 ! print '(a,$)','Inside initialize'
281 ! call memmon_print_usage()
315 ! athet(j,i,ichir1,ichir2)=0.0D0
316 ! bthet(j,i,ichir1,ichir2)=0.0D0
336 ! gaussc(l,k,j,i)=0.0D0
344 ! do i=-maxtor,maxtor
346 !c write (iout,*) "TU DOCHODZE",i,itortyp(i)
348 ! do j=-maxtor,maxtor
350 ! v1(k,j,i,iblock)=0.0D0
351 ! v2(k,j,i,iblock)=0.0D0
357 ! do i=-maxtor,maxtor
358 ! do j=-maxtor,maxtor
359 ! do k=-maxtor,maxtor
361 ! v1c(1,l,i,j,k,iblock)=0.0D0
362 ! v1s(1,l,i,j,k,iblock)=0.0D0
363 ! v1c(2,l,i,j,k,iblock)=0.0D0
364 ! v1s(2,l,i,j,k,iblock)=0.0D0
368 ! v2c(m,l,i,j,k,iblock)=0.0D0
369 ! v2s(m,l,i,j,k,iblock)=0.0D0
381 ! Initialize the bridge arrays
400 ! Initialize variables used in minimization.
409 ! Initialize the variables responsible for the mode of gradient storage.
415 allocate(iww(max_eneW))
418 if (print_order(i).eq.j) then
419 iww(print_order(i))=j
427 #if defined(WHAM_RUN) || defined(CLUSTER)
430 ! allocate(ww0(max_eneW))
431 ! ww0 = reshape((/1.0d0,1.0d0,1.0d0,1.0d0,1.0d0,1.0d0,1.0d0,1.0d0,&
432 ! 1.0d0,1.0d0,1.0d0,1.0d0,1.0d0,1.0d0,1.0d0,1.0d0,0.4d0,1.0d0,&
433 ! 1.0d0,0.0d0,0.0/), shape(ww0))
436 ! Set timers and counters for the respective routines
456 ! Initialize constants used to split the energy into long- and short-range
462 nprint_ene=nprint_ene-1
465 end subroutine initialize
466 !-----------------------------------------------------------------------------
467 subroutine init_int_table
469 use geometry, only:int_bounds1
472 ! implicit real*8 (a-h,o-z)
473 ! include 'DIMENSIONS'
476 integer,dimension(15) :: blocklengths,displs
478 ! include 'COMMON.CONTROL'
479 ! include 'COMMON.SETUP'
480 ! include 'COMMON.CHAIN'
481 ! include 'COMMON.INTERACT'
482 ! include 'COMMON.LOCAL'
483 ! include 'COMMON.SBRIDGE'
484 ! include 'COMMON.TORCNSTR'
485 ! include 'COMMON.IOUNITS'
486 ! include 'COMMON.DERIV'
487 ! include 'COMMON.CONTACTS'
488 !el integer,dimension(0:nfgtasks) :: iturn3_start_all,iturn3_end_all,&
489 !el iturn4_start_all,iturn4_end_all,iatel_s_all,iatel_e_all !(0:max_fg_procs)
490 !el integer,dimension(nres,0:nfgtasks) :: ielstart_all,&
491 !el ielend_all !(maxres,0:max_fg_procs-1)
492 !el integer,dimension(0:nfgtasks-1) :: ntask_cont_from_all,&
493 !el ntask_cont_to_all !(0:max_fg_procs-1),
494 !el integer,dimension(0:nfgtasks-1,0:nfgtasks-1) :: itask_cont_from_all,&
495 !el itask_cont_to_all !(0:max_fg_procs-1,0:max_fg_procs-1)
497 !el common /przechowalnia/ iturn3_start_all,iturn3_end_all,&
498 !el iturn4_start_all,iturn4_end_all,iatel_s_all,iatel_e_all,&
499 !el ielstart_all,ielend_all,ntask_cont_from_all,itask_cont_from_all,&
500 !el ntask_cont_to_all,itask_cont_to_all
502 integer :: FG_GROUP,CONT_FROM_GROUP,CONT_TO_GROUP
503 logical :: scheck,lprint,flag
506 integer :: ind_scint=0,ind_scint_old,ii,jj,i,j,iint,itmp
507 integer :: ind_scint_nucl=0
509 integer :: my_sc_int(0:nfgtasks-1),my_ele_int(0:nfgtasks-1)
510 integer :: my_sc_intt(0:nfgtasks),my_ele_intt(0:nfgtasks)
511 integer :: n_sc_int_tot,my_sc_inde,my_sc_inds,ind_sctint,npept
512 integer :: n_sc_int_tot_nucl,my_sc_inde_nucl,my_sc_inds_nucl, &
513 ind_sctint_nucl,npept_nucl
515 integer :: nele_int_tot,my_ele_inds,my_ele_inde,ind_eleint_old,&
516 ind_eleint,ijunk,nele_int_tot_vdw,my_ele_inds_vdw,&
517 my_ele_inde_vdw,ind_eleint_vdw,ind_eleint_vdw_old,&
518 nscp_int_tot,my_scp_inds,my_scp_inde,ind_scpint,&
519 ind_scpint_old,nsumgrad,nlen,ngrad_start,ngrad_end,&
520 ierror,k,ierr,iaux,ncheck_to,ncheck_from,ind_typ,&
521 ichunk,int_index_old,ibra
522 integer :: nele_int_tot_nucl,my_ele_inds_nucl,my_ele_inde_nucl,&
523 ind_eleint_old_nucl,ind_eleint_nucl,nele_int_tot_vdw_nucl,&
524 my_ele_inds_vdw_nucl,my_ele_inde_vdw_nucl,ind_eleint_vdw_nucl,&
525 ind_eleint_vdw_old_nucl,nscp_int_tot_nucl,my_scp_inds_nucl,&
526 my_scp_inde_nucl,ind_scpint_nucl,ind_scpint_old_nucl,impishi
527 integer(kind=1),dimension(:,:),allocatable :: remmat
528 ! integer,dimension(5) :: nct_molec,nnt_molec
529 !el allocate(itask_cont_from(0:nfgtasks-1)) !(0:max_fg_procs-1)
530 !el allocate(itask_cont_to(0:nfgtasks-1)) !(0:max_fg_procs-1)
532 !... Determine the numbers of start and end SC-SC interaction
533 !... to deal with by current processor.
534 !write (iout,*) '******INIT_INT_TABLE nres=',nres,' nnt=',nnt,' nct=',nct
535 print *,"in spliting contacts"
537 itask_cont_from(i)=fg_rank
538 itask_cont_to(i)=fg_rank
543 print *,i,nres_molec(i)
544 if (nres_molec(i).eq.0) cycle
545 itmp=itmp+nres_molec(i)
546 if (itype(itmp,i).eq.ntyp1_molec(i)) then
552 ! nct_molec(1)=nres_molec(1)-1
555 itmp=itmp+nres_molec(i-1)
556 if (itype(itmp+1,i).eq.ntyp1_molec(i)) then
562 ! if (.not.allocated(nres_molec)) print *,"WHATS WRONG"
563 print *,"nres_molec",nres_molec(:)
564 print *,"nnt_molec",nnt_molec(:)
565 print *,"nct_molec",nct_molec(:)
568 write (iout,*)'INIT_INT_TABLE nres=',nres,' nnt=',nnt,' nct=',nct
569 n_sc_int_tot=(nct_molec(1)-nnt+1)*(nct_molec(1)-nnt)/2-nss
570 call int_bounds(n_sc_int_tot,my_sc_inds,my_sc_inde)
571 !write (iout,*) 'INIT_INT_TABLE nres=',nres,' nnt=',nnt,' nct=',nct
573 write (iout,*) 'Processor',fg_rank,' CG group',kolor,&
574 ' absolute rank',MyRank,&
575 ' n_sc_int_tot',n_sc_int_tot,' my_sc_inds=',my_sc_inds,&
576 ' my_sc_inde',my_sc_inde
581 if(.not.allocated(ielstart_all)) then
582 !el common /przechowalnia/
583 allocate(iturn3_start_all(0:nfgtasks))
584 allocate(iturn3_end_all(0:nfgtasks))
585 allocate(iturn4_start_all(0:nfgtasks))
586 allocate(iturn4_end_all(0:nfgtasks))
587 allocate(iatel_s_all(0:nfgtasks))
588 allocate(iatel_e_all(0:nfgtasks))
589 allocate(ielstart_all(nres,0:nfgtasks-1))
590 allocate(ielend_all(nres,0:nfgtasks-1))
592 allocate(ntask_cont_from_all(0:nfgtasks-1))
593 allocate(ntask_cont_to_all(0:nfgtasks-1))
594 allocate(itask_cont_from_all(0:nfgtasks-1,0:nfgtasks-1))
595 allocate(itask_cont_to_all(0:nfgtasks-1,0:nfgtasks-1))
599 print *,"NCT",nct_molec(1),nct
600 do i=1,nres !el !maxres
614 !d write (iout,*) 'ns=',ns,' nss=',nss,' ihpb,jhpb',
615 !d & (ihpb(i),jhpb(i),i=1,nss)
616 ! print *,nnt,nct_molec(1)
617 do i=nnt,nct_molec(1)-1
622 if (ihpb(ii).eq.i+nres) then
629 ! print *,'i=',i,' scheck=',scheck,' jj=',jj
630 !d write (iout,*) 'i=',i,' scheck=',scheck,' jj=',jj
634 ! write (iout,*) 'jj=i+1'
635 call int_partition(ind_scint,my_sc_inds,my_sc_inde,i,&
636 iatsc_s,iatsc_e,i+2,nct_molec(1),nint_gr(i),istart(i,1),iend(i,1),*12)
642 else if (jj.eq.nct_molec(1)) then
644 ! write (iout,*) 'jj=nct'
645 call int_partition(ind_scint,my_sc_inds,my_sc_inde,i,&
646 iatsc_s,iatsc_e,i+1,nct_molec(1)-1,nint_gr(i),istart(i,1),iend(i,1),*12)
650 iend(i,1)=nct_molecule(1)-1
654 call int_partition(ind_scint,my_sc_inds,my_sc_inde,i,&
655 iatsc_s,iatsc_e,i+1,jj-1,nint_gr(i),istart(i,1),iend(i,1),*12)
657 call int_partition(ind_scint,my_sc_inds,my_sc_inde,i,&
658 iatsc_s,iatsc_e,jj+1,nct_molec(1),nint_gr(i),istart(i,ii),iend(i,ii),*12)
665 iend(i,2)=nct_molec(1)
670 ! print *,"i for EVDW",iatsc_s,iatsc_e,istart(i,1),iend(i,1),&
671 ! i+1,nct_molec(1),nint_gr(i),ind_scint,my_sc_inds,my_sc_inde,i
672 call int_partition(ind_scint,my_sc_inds,my_sc_inde,i,&
673 iatsc_s,iatsc_e,i+1,nct_molec(1),nint_gr(i), &
674 istart(i,1),iend(i,1),*12)
675 ! print *,"i for EVDW",iatsc_s,iatsc_e,istart(i,1),iend(i,1)
679 iend(i,1)=nct_molec(1)
680 ind_scint=ind_scint+nct_molec(1)-i
684 ind_scint_old=ind_scint
688 ! print *,"i for EVDW",iatsc_s,iatsc_e,istart(i,1),iend(i,1)
694 if (iatsc_s.eq.0) iatsc_s=1
695 !----------------- scaling for nucleic acid GB
696 n_sc_int_tot_nucl=(nct_molec(2)-nnt_molec(2)+1)*(nct_molec(2)-nnt_molec(2))/2
697 call int_bounds(n_sc_int_tot_nucl,my_sc_inds_nucl,my_sc_inde_nucl)
698 !write (iout,*) 'INIT_INT_TABLE nres=',nres,' nnt=',nnt,' nct=',nct
700 write (iout,*) 'Processor',fg_rank,' CG group',kolor,&
701 ' absolute rank',MyRank,&
702 ' n_sc_int_tot',n_sc_int_tot_nucl,' my_sc_inds=',my_sc_inds_nucl,&
703 ' my_sc_inde',my_sc_inde_nucl
707 do i=1,nres !el !maxres
715 iscpstart_nucl(i,j)=0
719 do i=nnt_molec(2),nct_molec(2)-1
721 call int_partition(ind_scint_nucl,my_sc_inds_nucl,my_sc_inde_nucl,i,&
722 iatsc_s_nucl,iatsc_e_nucl,i+1,nct_molec(2),nint_gr_nucl(i), &
723 istart_nucl(i,1),iend_nucl(i,1),*112)
724 print *,istart_nucl(i,1)
727 if (iatsc_s_nucl.eq.0) iatsc_s_nucl=1
728 print *,"tu mam",iatsc_s_nucl,iatsc_e_nucl
731 if (lprint) write (*,*) 'Processor',fg_rank,' CG Group',kolor,&
732 ' absolute rank',myrank,' iatsc_s=',iatsc_s,' iatsc_e=',iatsc_e
736 write (iout,'(a)') 'Interaction array:'
738 write (iout,'(i3,2(2x,2i3))') &
739 i,(istart(i,iint),iend(i,iint),iint=1,nint_gr(i))
743 write (iout,'(a)') 'Interaction array2:'
744 do i=iatsc_s_nucl,iatsc_e_nucl
745 write (iout,'(i3,2(2x,2i4))') &
746 i,(istart_nucl(i,iint),iend_nucl(i,iint),iint=1,nint_gr_nucl(i))
749 ispp=4 !?? wham ispp=2
751 ! Now partition the electrostatic-interaction array
752 if (nres_molec(1).eq.0) then
754 elseif (itype(nres_molec(1),1).eq.ntyp1_molec(1)) then
755 npept=nres_molec(1)-nnt-1
757 npept=nres_molec(1)-nnt
759 nele_int_tot=(npept-ispp)*(npept-ispp+1)/2
760 call int_bounds(nele_int_tot,my_ele_inds,my_ele_inde)
762 write (*,*) 'Processor',fg_rank,' CG group',kolor,&
763 ' absolute rank',MyRank,&
764 ' nele_int_tot',nele_int_tot,' my_ele_inds=',my_ele_inds,&
765 ' my_ele_inde',my_ele_inde
770 ! if (itype(nres_molec(1),1).eq.ntyp1_molec(1)) then
771 ! nct_molec(1)=nres_molec(1)-1
773 ! nct_molec(1)=nres_molec(1)
775 ! print *,"nct",nct,nct_molec(1),itype(nres_molec(1),1),ntyp_molec(1)
776 do i=nnt,nct_molec(1)-3
778 call int_partition(ind_eleint,my_ele_inds,my_ele_inde,i,&
779 iatel_s,iatel_e,i+ispp,nct_molec(1)-1,ijunk,ielstart(i),ielend(i),*13)
782 if (iatel_s.eq.0) iatel_s=1
783 !----------now nucleic acid
784 ! if (itype(nres_molec(2),2).eq.ntyp1_molec(2)) then
785 npept_nucl=nct_molec(2)-nnt_molec(2)
787 ! npept_nucl=nct_molec(2)-nnt_molec(2)
789 nele_int_tot_nucl=(npept_nucl-ispp)*(npept_nucl-ispp+1)/2
790 call int_bounds(nele_int_tot_nucl,my_ele_inds_nucl,my_ele_inde_nucl)
792 write (*,*) 'Processor',fg_rank,' CG group',kolor,&
793 ' absolute rank',MyRank,&
794 ' nele_int_tot',nele_int_tot,' my_ele_inds=',my_ele_inds,&
795 ' my_ele_inde',my_ele_inde
799 ind_eleint_old_nucl=0
800 ! if (itype(nres_molec(1),1).eq.ntyp1_molec(1)) then
801 ! nct_molec(1)=nres_molec(1)-1
803 ! nct_molec(1)=nres_molec(1)
805 ! print *,"nct",nct,nct_molec(1),itype(nres_molec(1),1),ntyp_molec(1)
806 do i=nnt_molec(2),nct_molec(2)-3
808 call int_partition(ind_eleint_nucl,my_ele_inds_nucl,my_ele_inde_nucl,i,&
809 iatel_s_nucl,iatel_e_nucl,i+ispp,nct_molec(2)-1,&
810 ijunk,ielstart_nucl(i),ielend_nucl(i),*113)
813 if (iatel_s_nucl.eq.0) iatel_s_nucl=1
815 nele_int_tot_vdw=(npept-2)*(npept-2+1)/2
816 ! write (iout,*) "nele_int_tot_vdw",nele_int_tot_vdw
817 call int_bounds(nele_int_tot_vdw,my_ele_inds_vdw,my_ele_inde_vdw)
818 ! write (iout,*) "my_ele_inds_vdw",my_ele_inds_vdw,
819 ! & " my_ele_inde_vdw",my_ele_inde_vdw
824 do i=nnt,nct_molec(1)-3
826 call int_partition(ind_eleint_vdw,my_ele_inds_vdw,&
828 iatel_s_vdw,iatel_e_vdw,i+2,nct_molec(1)-1,ijunk,ielstart_vdw(i),&
830 ! write (iout,*) i," ielstart_vdw",ielstart_vdw(i),
831 ! & " ielend_vdw",ielend_vdw(i)
833 if (iatel_s_vdw.eq.0) iatel_s_vdw=1
835 if (iatel_s.eq.0) iatel_s=1
836 if (iatel_s_vdw.eq.0) iatel_s_vdw=1
837 nele_int_tot_vdw_nucl=(npept_nucl-2)*(npept_nucl-2+1)/2
838 ! write (iout,*) "nele_int_tot_vdw",nele_int_tot_vdw
839 call int_bounds(nele_int_tot_vdw_nucl,my_ele_inds_vdw_nucl,&
840 my_ele_inde_vdw_nucl)
841 ! write (iout,*) "my_ele_inds_vdw",my_ele_inds_vdw,
842 ! & " my_ele_inde_vdw",my_ele_inde_vdw
843 ind_eleint_vdw_nucl=0
844 ind_eleint_vdw_old_nucl=0
847 do i=nnt_molec(2),nct_molec(2)-3
849 call int_partition(ind_eleint_vdw_nucl,my_ele_inds_vdw_nucl,&
850 my_ele_inde_vdw_nucl,i,&
851 iatel_s_vdw_nucl,iatel_e_vdw_nucl,i+2,nct_molec(2)-1,&
852 ijunk,ielstart_vdw_nucl(i),&
854 ! write (iout,*) i," ielstart_vdw",ielstart_vdw(i),
855 ! & " ielend_vdw",ielend_vdw(i)
857 if (iatel_s_vdw.eq.0) iatel_s_vdw_nucl=1
862 iatel_e=nct_molec(1)-5 ! ?? wham iatel_e=nct-3
864 ielstart(i)=i+4 ! ?? wham +2
865 ielend(i)=nct_molec(1)-1
868 iatel_e_vdw=nct_molec(1)-3
869 do i=iatel_s_vdw,iatel_e_vdw
871 ielend_vdw(i)=nct_molec(1)-1
875 write (*,'(a)') 'Processor',fg_rank,' CG group',kolor,&
876 ' absolute rank',MyRank
877 write (iout,*) 'Electrostatic interaction array:'
879 write (iout,'(i3,2(2x,2i3))') i,ielstart(i),ielend(i)
885 ! Partition the SC-p interaction array
887 nscp_int_tot=(npept-iscp+1)*(npept-iscp+1)
888 call int_bounds(nscp_int_tot,my_scp_inds,my_scp_inde)
889 if (lprint) write (iout,*) 'Processor',fg_rank,' CG group',kolor,&
890 ' absolute rank',myrank,&
891 ' nscp_int_tot',nscp_int_tot,' my_scp_inds=',my_scp_inds,&
892 ' my_scp_inde',my_scp_inde
897 do i=nnt,nct_molec(1)-1
898 if (i.lt.nnt+iscp) then
899 !d write (iout,*) 'i.le.nnt+iscp'
900 call int_partition(ind_scpint,my_scp_inds,my_scp_inde,i,&
901 iatscp_s,iatscp_e,i+iscp,nct_molec(1),nscp_gr(i),iscpstart(i,1),&
903 else if (i.gt.nct-iscp) then
904 !d write (iout,*) 'i.gt.nct-iscp'
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,nnt,i-iscp,nscp_gr(i),iscpstart(i,1),&
913 call int_partition(ind_scpint,my_scp_inds,my_scp_inde,i,&
914 iatscp_s,iatscp_e,i+iscp,nct_molec(1),nscp_gr(i),iscpstart(i,ii),&
919 print *,"before inloop3",iatscp_s,iatscp_e,iscp_nucl
920 nscp_int_tot_nucl=(npept_nucl-iscp_nucl+1)*(npept_nucl-iscp_nucl+1)
921 call int_bounds(nscp_int_tot_nucl,my_scp_inds_nucl,my_scp_inde_nucl)
922 if (lprint) write (iout,*) 'Processor',fg_rank,' CG group',kolor,&
923 ' absolute rank',myrank,&
924 ' nscp_int_tot',nscp_int_tot_nucl,' my_scp_inds=',my_scp_inds_nucl,&
925 ' my_scp_inde',my_scp_inde_nucl
926 print *,"nscp_int_tot_nucl",nscp_int_tot_nucl,my_scp_inds_nucl,my_scp_inde_nucl
930 ind_scpint_old_nucl=0
931 do i=nnt_molec(2),nct_molec(2)-1
932 print *,"inloop3",i,nnt_molec(2)+iscp,nct_molec(2)-iscp
933 if (i.lt.nnt_molec(2)+iscp) then
934 !d write (iout,*) 'i.le.nnt+iscp'
935 call int_partition(ind_scpint_nucl,my_scp_inds_nucl,&
936 my_scp_inde_nucl,i,iatscp_s_nucl,iatscp_e_nucl,i+iscp,&
937 nct_molec(2),nscp_gr_nucl(i),iscpstart_nucl(i,1),&
938 iscpend_nucl(i,1),*114)
939 else if (i.gt.nct_molec(2)-iscp) then
940 !d write (iout,*) 'i.gt.nct-iscp'
941 call int_partition(ind_scpint_nucl,my_scp_inds_nucl,&
943 iatscp_s_nucl,iatscp_e_nucl,nnt_molec(2),i-iscp,nscp_gr_nucl(i),&
944 iscpstart_nucl(i,1),&
945 iscpend_nucl(i,1),*114)
947 call int_partition(ind_scpint_nucl,my_scp_inds_nucl,&
948 my_scp_inde_nucl,i,iatscp_s_nucl,iatscp_e_nucl,nnt_molec(2),&
949 i-iscp,nscp_gr_nucl(i),iscpstart_nucl(i,1),&
950 iscpend_nucl(i,1),*114)
952 call int_partition(ind_scpint_nucl,my_scp_inds_nucl,&
953 my_scp_inde_nucl,i,iatscp_s_nucl,iatscp_e_nucl,i+iscp,&
954 nct_molec(2),nscp_gr_nucl(i),iscpstart_nucl(i,ii),&
955 iscpend_nucl(i,ii),*114)
959 print *, "after inloop3",iatscp_s_nucl,iatscp_e_nucl
960 if (iatscp_s_nucl.eq.0) iatscp_s_nucl=1
963 iatscp_e=nct_molec(1)-1
964 do i=nnt,nct_molec(1)-1
965 if (i.lt.nnt+iscp) then
967 iscpstart(i,1)=i+iscp
968 iscpend(i,1)=nct_molec(1)
969 elseif (i.gt.nct-iscp) then
977 iscpstart(i,2)=i+iscp
978 iscpend(i,2)=nct_molec(1)
982 if (iatscp_s.eq.0) iatscp_s=1
984 write (iout,'(a)') 'SC-p interaction array:'
985 do i=iatscp_s,iatscp_e
986 write (iout,'(i3,2(2x,2i3))') &
987 i,(iscpstart(i,j),iscpend(i,j),j=1,nscp_gr(i))
990 ! Partition local interactions
992 call int_bounds(nres_molec(1)-2,loc_start,loc_end)
993 loc_start=loc_start+1
995 call int_bounds(nres_molec(2)-2,loc_start_nucl,loc_end_nucl)
996 loc_start_nucl=loc_start_nucl+1+nres_molec(1)
997 loc_end_nucl=loc_end_nucl+1+nres_molec(1)
998 call int_bounds(nres_molec(1)-2,ithet_start,ithet_end)
999 ithet_start=ithet_start+2
1000 ithet_end=ithet_end+2
1001 call int_bounds(nres_molec(2)-2,ithet_nucl_start,ithet_nucl_end)
1002 ithet_nucl_start=ithet_nucl_start+2+nres_molec(1)
1003 ithet_nucl_end=ithet_nucl_end+2+nres_molec(1)
1004 call int_bounds(nct_molec(1)-nnt-2,iturn3_start,iturn3_end)
1005 iturn3_start=iturn3_start+nnt
1006 iphi_start=iturn3_start+2
1007 iturn3_end=iturn3_end+nnt
1008 iphi_end=iturn3_end+2
1009 iturn3_start=iturn3_start-1
1010 if (iturn3_start.eq.0) iturn3_start=1
1011 iturn3_end=iturn3_end-1
1012 call int_bounds(nct_molec(2)-nnt_molec(2)-2,iphi_nucl_start,iphi_nucl_end)
1013 iphi_nucl_start=iphi_nucl_start+nnt_molec(2)+2
1014 iphi_nucl_end=iphi_nucl_end+nnt_molec(2)+2
1015 print *,"KURDE",iphi_nucl_start,iphi_nucl_end
1016 call int_bounds(nres_molec(1)-3,itau_start,itau_end)
1017 itau_start=itau_start+3
1019 call int_bounds(nres_molec(1)-3,iphi1_start,iphi1_end)
1020 iphi1_start=iphi1_start+3
1021 iphi1_end=iphi1_end+3
1022 call int_bounds(nct_molec(1)-nnt-3,iturn4_start,iturn4_end)
1023 iturn4_start=iturn4_start+nnt
1024 iphid_start=iturn4_start+2
1025 iturn4_end=iturn4_end+nnt
1026 iphid_end=iturn4_end+2
1027 iturn4_start=iturn4_start-1
1028 iturn4_end=iturn4_end-1
1029 if (iturn4_start.eq.0) iturn4_start=1
1030 ! print *,"TUTUTU",nres_molec(1),nres
1031 call int_bounds(nres_molec(1)-2,ibond_start,ibond_end)
1032 ibond_start=ibond_start+1
1033 ibond_end=ibond_end+1
1034 ! print *,ibond_start,ibond_end
1035 call int_bounds(nct_molec(1)-nnt,ibondp_start,ibondp_end)
1036 ibondp_start=ibondp_start+nnt
1037 ibondp_end=ibondp_end+nnt
1038 call int_bounds(nres_molec(2)-2,ibond_nucl_start,ibond_nucl_end)
1039 ibond_nucl_start=ibond_nucl_start+nnt_molec(2)-1
1040 ibond_nucl_end=ibond_nucl_end+nnt_molec(2)-1
1041 print *,"NUCLibond",ibond_nucl_start,ibond_nucl_end
1042 if (nres_molec(2).ne.0) then
1043 print *, "before devision",nnt_molec(2),nct_molec(2)-nnt_molec(2)
1044 call int_bounds(nres_molec(2)-1,ibondp_nucl_start,ibondp_nucl_end)
1045 ibondp_nucl_start=ibondp_nucl_start+nnt_molec(2)-1
1046 ibondp_nucl_end=ibondp_nucl_end+nnt_molec(2)-1
1051 print *,"NUCLibond2",ibondp_nucl_start,ibondp_nucl_end
1054 call int_bounds1(nres_molec(1)-1,ivec_start,ivec_end)
1055 ! print *,"Processor",myrank,fg_rank,fg_rank1,
1056 ! & " ivec_start",ivec_start," ivec_end",ivec_end
1057 iset_start=loc_start+2
1059 call int_bounds(nres_molec(1),ilip_start,ilip_end)
1060 ilip_start=ilip_start
1062 call int_bounds(nres_molec(1)-1,itube_start,itube_end)
1063 itube_start=itube_start
1065 if (ndih_constr.eq.0) then
1069 call int_bounds(ndih_constr,idihconstr_start,idihconstr_end)
1071 if (ntheta_constr.eq.0) then
1072 ithetaconstr_start=1
1076 (ntheta_constr,ithetaconstr_start,ithetaconstr_end)
1078 ! HERE MAKING LISTS FOR MARTINI
1081 itmp=itmp+nres_molec(i)
1084 ! call int_bounds(nres_molec(4)-1,ilipbond_start,ilipbond_end)
1085 ilipbond_start=1+itmp
1086 ilipbond_end=nres_molec(4)-1+itmp
1088 call int_bounds(nres_molec(4)-1,ilipbond_start_tub,ilipbond_end_tub)
1089 ilipbond_start_tub=1+itmp
1090 ilipbond_end_tub=nres_molec(4)-1+itmp
1092 ! call int_bounds(nres_molec(4)-2,ilipang_start,ilipang_end)
1093 ilipang_start=2+itmp
1094 ilipang_end=itmp+nres_molec(4)-1
1095 ! create LJ LIST MAXIMUM
1096 ! Eliminate branching from list
1097 if(.not.allocated(remmat))&
1098 allocate(remmat(itmp+1:nres_molec(4)+itmp,itmp+1:nres_molec(4)+itmp))
1100 do i=1+itmp,nres_molec(4)-1+itmp
1101 if (itype(i,4).eq.12) ibra=i
1102 if (itype(i,4).eq.ntyp1_molec(4)-1) then
1103 ! remmat(ibra-1,i+1)=1
1105 ! remmat(ibra+1,i+1)=1
1109 if (.not.allocated(mlipljlisti)) then
1110 allocate (mlipljlisti(nres_molec(4)*nres_molec(4)/2))
1111 allocate (mlipljlistj(nres_molec(4)*nres_molec(4)/2))
1113 do i=1+itmp,nres_molec(4)-1+itmp
1114 do j=i+2,nres_molec(4)+itmp
1115 if ((itype(i,4).le.ntyp_molec(4)).and.(itype(j,4).le.ntyp_molec(4))&
1116 .and.(remmat(i,j).eq.0)) then
1117 maxljliplist=maxljliplist+1
1118 mlipljlisti(maxljliplist)=i
1119 mlipljlistj(maxljliplist)=j
1120 if (energy_dec) print *,i,j,remmat(i,j),"lj lip list"
1124 ! split the bound of the list
1125 call int_bounds(maxljliplist,iliplj_start,iliplj_end)
1126 iliplj_start=iliplj_start
1127 iliplj_end=iliplj_end
1128 ! now the electrostatic list
1130 if (.not.allocated(mlipeleclisti)) then
1131 allocate (mlipeleclisti(nres_molec(4)*nres_molec(4)/2))
1132 allocate (mlipeleclistj(nres_molec(4)*nres_molec(4)/2))
1134 do i=1+itmp,nres_molec(4)-1+itmp
1135 do j=i+2,nres_molec(4)+itmp
1136 if ((itype(i,4).le.4).and.(itype(j,4).le.4)) then
1137 maxelecliplist=maxelecliplist+1
1138 mlipeleclisti(maxelecliplist)=i
1139 mlipeleclistj(maxelecliplist)=j
1143 call int_bounds(maxelecliplist,ilip_elec_start,ilipelec_end)
1144 ilip_elec_start=ilip_elec_start
1145 ilipelec_end=ilipelec_end
1146 ! nsumgrad=(nres-nnt)*(nres-nnt+1)/2
1148 nsumgrad=(nres-nnt)*(nres-nnt+1)/2
1150 call int_bounds(nsumgrad,ngrad_start,ngrad_end)
1151 igrad_start=((2*nlen+1) &
1152 -sqrt(float((2*nlen-1)**2-8*(ngrad_start-1))))/2
1153 igrad_end=((2*nlen+1) &
1154 -sqrt(float((2*nlen-1)**2-8*(ngrad_end-1))))/2
1155 !el allocate(jgrad_start(igrad_start:igrad_end))
1156 !el allocate(jgrad_end(igrad_start:igrad_end)) !(maxres)
1157 jgrad_start(igrad_start)= &
1158 ngrad_start-(2*nlen-igrad_start)*(igrad_start-1)/2 &
1160 jgrad_end(igrad_start)=nres
1161 if (igrad_end.gt.igrad_start) jgrad_start(igrad_end)=igrad_end+1
1162 jgrad_end(igrad_end)=ngrad_end-(2*nlen-igrad_end)*(igrad_end-1)/2 &
1164 do i=igrad_start+1,igrad_end-1
1168 ! THIS SHOULD BE FIXED
1171 itmp=itmp+nres_molec(i)
1173 call int_bounds(nres_molec(5),icatb_start,icatb_end)
1174 icatb_start=icatb_start+itmp
1175 icatb_end=icatb_end+itmp
1180 write (*,*) 'Processor:',fg_rank,' CG group',kolor,&
1181 ' absolute rank',myrank,&
1182 ' loc_start',loc_start,' loc_end',loc_end,&
1183 ' ithet_start',ithet_start,' ithet_end',ithet_end,&
1184 ' iphi_start',iphi_start,' iphi_end',iphi_end,&
1185 ' iphid_start',iphid_start,' iphid_end',iphid_end,&
1186 ' ibond_start',ibond_start,' ibond_end',ibond_end,&
1187 ' ibondp_start',ibondp_start,' ibondp_end',ibondp_end,&
1188 ' iturn3_start',iturn3_start,' iturn3_end',iturn3_end,&
1189 ' iturn4_start',iturn4_start,' iturn4_end',iturn4_end,&
1190 ' ivec_start',ivec_start,' ivec_end',ivec_end,&
1191 ' iset_start',iset_start,' iset_end',iset_end,&
1192 ' idihconstr_start',idihconstr_start,' idihconstr_end',&
1194 write (*,*) 'Processor:',fg_rank,myrank,' igrad_start',&
1195 igrad_start,' igrad_end',igrad_end,' ngrad_start',ngrad_start,&
1196 ' ngrad_end',ngrad_end
1197 ! do i=igrad_start,igrad_end
1198 ! write(*,*) 'Processor:',fg_rank,myrank,i,&
1199 ! jgrad_start(i),jgrad_end(i)
1202 if (nfgtasks.gt.1) then
1203 call MPI_Allgather(ivec_start,1,MPI_INTEGER,ivec_displ(0),1,&
1204 MPI_INTEGER,FG_COMM1,IERROR)
1205 iaux=ivec_end-ivec_start+1
1206 call MPI_Allgather(iaux,1,MPI_INTEGER,ivec_count(0),1,&
1207 MPI_INTEGER,FG_COMM1,IERROR)
1208 call MPI_Allgather(iset_start-2,1,MPI_INTEGER,iset_displ(0),1,&
1209 MPI_INTEGER,FG_COMM,IERROR)
1210 iaux=iset_end-iset_start+1
1211 call MPI_Allgather(iaux,1,MPI_INTEGER,iset_count(0),1,&
1212 MPI_INTEGER,FG_COMM,IERROR)
1213 call MPI_Allgather(ibond_start,1,MPI_INTEGER,ibond_displ(0),1,&
1214 MPI_INTEGER,FG_COMM,IERROR)
1215 iaux=ibond_end-ibond_start+1
1216 call MPI_Allgather(iaux,1,MPI_INTEGER,ibond_count(0),1,&
1217 MPI_INTEGER,FG_COMM,IERROR)
1218 call MPI_Allgather(ithet_start,1,MPI_INTEGER,ithet_displ(0),1,&
1219 MPI_INTEGER,FG_COMM,IERROR)
1220 iaux=ithet_end-ithet_start+1
1221 call MPI_Allgather(iaux,1,MPI_INTEGER,ithet_count(0),1,&
1222 MPI_INTEGER,FG_COMM,IERROR)
1223 call MPI_Allgather(iphi_start,1,MPI_INTEGER,iphi_displ(0),1,&
1224 MPI_INTEGER,FG_COMM,IERROR)
1225 iaux=iphi_end-iphi_start+1
1226 call MPI_Allgather(iaux,1,MPI_INTEGER,iphi_count(0),1,&
1227 MPI_INTEGER,FG_COMM,IERROR)
1228 call MPI_Allgather(iphi1_start,1,MPI_INTEGER,iphi1_displ(0),1,&
1229 MPI_INTEGER,FG_COMM,IERROR)
1230 iaux=iphi1_end-iphi1_start+1
1231 call MPI_Allgather(iaux,1,MPI_INTEGER,iphi1_count(0),1,&
1232 MPI_INTEGER,FG_COMM,IERROR)
1239 call MPI_Allgather(iturn3_start,1,MPI_INTEGER,&
1240 iturn3_start_all(0),1,MPI_INTEGER,FG_COMM,IERROR)
1241 call MPI_Allgather(iturn4_start,1,MPI_INTEGER,&
1242 iturn4_start_all(0),1,MPI_INTEGER,FG_COMM,IERROR)
1243 call MPI_Allgather(iturn3_end,1,MPI_INTEGER,&
1244 iturn3_end_all(0),1,MPI_INTEGER,FG_COMM,IERROR)
1245 call MPI_Allgather(iturn4_end,1,MPI_INTEGER,&
1246 iturn4_end_all(0),1,MPI_INTEGER,FG_COMM,IERROR)
1247 call MPI_Allgather(iatel_s,1,MPI_INTEGER,&
1248 iatel_s_all(0),1,MPI_INTEGER,FG_COMM,IERROR)
1249 call MPI_Allgather(iatel_e,1,MPI_INTEGER,&
1250 iatel_e_all(0),1,MPI_INTEGER,FG_COMM,IERROR)
1251 call MPI_Allgather(ielstart(1),nres,MPI_INTEGER,&
1252 ielstart_all(1,0),nres,MPI_INTEGER,FG_COMM,IERROR)
1253 call MPI_Allgather(ielend(1),nres,MPI_INTEGER,&
1254 ielend_all(1,0),nres,MPI_INTEGER,FG_COMM,IERROR)
1256 write (iout,*) "iatel_s_all",(iatel_s_all(i),i=0,nfgtasks)
1257 write (iout,*) "iatel_e_all",(iatel_e_all(i),i=0,nfgtasks)
1258 write (iout,*) "iturn3_start_all",&
1259 (iturn3_start_all(i),i=0,nfgtasks-1)
1260 write (iout,*) "iturn3_end_all",&
1261 (iturn3_end_all(i),i=0,nfgtasks-1)
1262 write (iout,*) "iturn4_start_all",&
1263 (iturn4_start_all(i),i=0,nfgtasks-1)
1264 write (iout,*) "iturn4_end_all",&
1265 (iturn4_end_all(i),i=0,nfgtasks-1)
1266 write (iout,*) "The ielstart_all array"
1268 ! if (iturn3_start_all(i).le.0) iturn3_start_all(i)=1
1269 ! if (iturn4_start_all(i).le.0) iturn4_start_all(i)=1
1272 write (iout,'(20i4)') i,(ielstart_all(i,j),j=0,nfgtasks-1)
1274 write (iout,*) "The ielend_all array"
1276 write (iout,'(20i4)') i,(ielend_all(i,j),j=0,nfgtasks-1)
1282 itask_cont_from(0)=fg_rank
1283 itask_cont_to(0)=fg_rank
1285 !el allocate(iturn3_sent(4,iturn3_start:iturn3_end))
1286 !el allocate(iturn4_sent(4,iturn4_start:iturn4_end)) !(4,maxres)
1287 do ii=iturn3_start,iturn3_end
1288 call add_int(ii,ii+2,iturn3_sent(1,ii),&
1289 ntask_cont_to,itask_cont_to,flag)
1291 do ii=iturn4_start,iturn4_end
1292 call add_int(ii,ii+3,iturn4_sent(1,ii),&
1293 ntask_cont_to,itask_cont_to,flag)
1295 do ii=iturn3_start,iturn3_end
1296 call add_int_from(ii,ii+2,ntask_cont_from,itask_cont_from)
1298 do ii=iturn4_start,iturn4_end
1299 call add_int_from(ii,ii+3,ntask_cont_from,itask_cont_from)
1302 write (iout,*) "After turn3 ntask_cont_from",ntask_cont_from,&
1303 " ntask_cont_to",ntask_cont_to
1304 write (iout,*) "itask_cont_from",&
1305 (itask_cont_from(i),i=1,ntask_cont_from)
1306 write (iout,*) "itask_cont_to",&
1307 (itask_cont_to(i),i=1,ntask_cont_to)
1310 ! write (iout,*) "Loop forward"
1312 do i=iatel_s,iatel_e
1313 ! write (iout,*) "from loop i=",i
1315 do j=ielstart(i),ielend(i)
1316 call add_int_from(i,j,ntask_cont_from,itask_cont_from)
1319 ! write (iout,*) "Loop backward iatel_e-1",iatel_e-1,
1320 ! & " iatel_e",iatel_e
1324 do i=iatel_s,iatel_e
1325 ! write (iout,*) "i",i," ielstart",ielstart(i),
1326 ! & " ielend",ielend(i)
1329 do j=ielstart(i),ielend(i)
1330 call add_int(i,j,iint_sent(1,j,nat_sent+1),ntask_cont_to,&
1335 iat_sent(nat_sent)=i
1340 write (iout,*)"After longrange ntask_cont_from",ntask_cont_from,&
1341 " ntask_cont_to",ntask_cont_to
1342 write (iout,*) "itask_cont_from",&
1343 (itask_cont_from(i),i=1,ntask_cont_from)
1344 write (iout,*) "itask_cont_to",&
1345 (itask_cont_to(i),i=1,ntask_cont_to)
1348 write (iout,*) "iint_sent"
1351 write (iout,'(20i4)') ii,(j,(iint_sent(k,j,i),k=1,4),&
1352 j=ielstart(ii),ielend(ii))
1355 write (iout,*) "iturn3_sent iturn3_start",iturn3_start,&
1356 " iturn3_end",iturn3_end
1357 write (iout,'(20i4)') (i,(iturn3_sent(j,i),j=1,4),&
1358 i=iturn3_start,iturn3_end)
1359 write (iout,*) "iturn4_sent iturn4_start",iturn4_start,&
1360 " iturn4_end",iturn4_end
1361 write (iout,'(20i4)') (i,(iturn4_sent(j,i),j=1,4),&
1362 i=iturn4_start,iturn4_end)
1365 call MPI_Gather(ntask_cont_from,1,MPI_INTEGER,&
1366 ntask_cont_from_all,1,MPI_INTEGER,king,FG_COMM,IERR)
1367 ! write (iout,*) "Gather ntask_cont_from ended"
1369 call MPI_Gather(itask_cont_from(0),nfgtasks,MPI_INTEGER,&
1370 itask_cont_from_all(0,0),nfgtasks,MPI_INTEGER,king,&
1372 ! write (iout,*) "Gather itask_cont_from ended"
1374 call MPI_Gather(ntask_cont_to,1,MPI_INTEGER,ntask_cont_to_all,&
1375 1,MPI_INTEGER,king,FG_COMM,IERR)
1376 ! write (iout,*) "Gather ntask_cont_to ended"
1378 call MPI_Gather(itask_cont_to,nfgtasks,MPI_INTEGER,&
1379 itask_cont_to_all,nfgtasks,MPI_INTEGER,king,FG_COMM,IERR)
1380 ! write (iout,*) "Gather itask_cont_to ended"
1382 if (fg_rank.eq.king) then
1383 write (iout,*)"Contact receive task map (proc, #tasks, tasks)"
1385 write (iout,'(20i4)') i,ntask_cont_from_all(i),&
1386 (itask_cont_from_all(j,i),j=1,ntask_cont_from_all(i))
1390 write (iout,*) "Contact send task map (proc, #tasks, tasks)"
1392 write (iout,'(20i4)') i,ntask_cont_to_all(i),&
1393 (itask_cont_to_all(j,i),j=1,ntask_cont_to_all(i))
1397 ! Check if every send will have a matching receive
1401 ncheck_to=ncheck_to+ntask_cont_to_all(i)
1402 ncheck_from=ncheck_from+ntask_cont_from_all(i)
1404 write (iout,*) "Control sums",ncheck_from,ncheck_to
1405 if (ncheck_from.ne.ncheck_to) then
1406 write (iout,*) "Error: #receive differs from #send."
1407 write (iout,*) "Terminating program...!"
1413 do j=1,ntask_cont_to_all(i)
1414 ii=itask_cont_to_all(j,i)
1415 do k=1,ntask_cont_from_all(ii)
1416 if (itask_cont_from_all(k,ii).eq.i) then
1417 if(lprint)write(iout,*)"Matching send/receive",i,ii
1421 if (k.eq.ntask_cont_from_all(ii)+1) then
1423 write (iout,*) "Error: send by",j," to",ii,&
1424 " would have no matching receive"
1430 write (iout,*) "Unmatched sends; terminating program"
1434 call MPI_Bcast(flag,1,MPI_LOGICAL,king,FG_COMM,IERROR)
1435 ! write (iout,*) "flag broadcast ended flag=",flag
1438 call MPI_Finalize(IERROR)
1439 stop "Error in INIT_INT_TABLE: unmatched send/receive."
1441 call MPI_Comm_group(FG_COMM,fg_group,IERR)
1442 ! write (iout,*) "MPI_Comm_group ended"
1444 call MPI_Group_incl(fg_group,ntask_cont_from+1,&
1445 itask_cont_from(0),CONT_FROM_GROUP,IERR)
1446 call MPI_Group_incl(fg_group,ntask_cont_to+1,itask_cont_to(0),&
1451 iaux=4*(ielend(ii)-ielstart(ii)+1)
1452 if (iaux.lt.0) iaux=0
1453 call MPI_Group_translate_ranks(fg_group,iaux,&
1454 iint_sent(1,ielstart(ii),i),CONT_TO_GROUP,&
1455 iint_sent_local(1,ielstart(ii),i),IERR )
1456 ! write (iout,*) "Ranks translated i=",i
1460 iaux=4*(iturn3_end-iturn3_start+1)
1461 if (iaux.lt.0) iaux=0
1462 call MPI_Group_translate_ranks(fg_group,iaux,&
1463 iturn3_sent(1,iturn3_start),CONT_TO_GROUP,&
1464 iturn3_sent_local(1,iturn3_start),IERR)
1465 iaux=4*(iturn4_end-iturn4_start+1)
1466 if (iaux.lt.0) iaux=0
1467 call MPI_Group_translate_ranks(fg_group,iaux,&
1468 iturn4_sent(1,iturn4_start),CONT_TO_GROUP,&
1469 iturn4_sent_local(1,iturn4_start),IERR)
1473 write (iout,*) "iint_sent_local"
1476 write (iout,'(20i4)') ii,(j,(iint_sent_local(k,j,i),k=1,4),&
1477 j=ielstart(ii),ielend(ii))
1481 if (iturn3_end.gt.0) then
1482 write (iout,*) "iturn3_sent_local iturn3_start",iturn3_start,&
1483 " iturn3_end",iturn3_end
1484 write (iout,'(20i4)') (i,(iturn3_sent_local(j,i),j=1,4),&
1485 i=iturn3_start,iturn3_end)
1486 write (iout,*) "iturn4_sent_local iturn4_start",iturn4_start,&
1487 " iturn4_end",iturn4_end
1488 write (iout,'(20i4)') (i,(iturn4_sent_local(j,i),j=1,4),&
1489 i=iturn4_start,iturn4_end)
1493 call MPI_Group_free(fg_group,ierr)
1494 call MPI_Group_free(cont_from_group,ierr)
1495 call MPI_Group_free(cont_to_group,ierr)
1496 call MPI_Type_contiguous(3,MPI_DOUBLE_PRECISION,MPI_UYZ,IERROR)
1497 call MPI_Type_commit(MPI_UYZ,IERROR)
1498 call MPI_Type_contiguous(18,MPI_DOUBLE_PRECISION,MPI_UYZGRAD,&
1500 call MPI_Type_commit(MPI_UYZGRAD,IERROR)
1501 call MPI_Type_contiguous(maxcontsshi,MPI_INTEGER,MPI_I50,IERROR)
1502 call MPI_Type_commit(MPI_I50,IERROR)
1503 call MPI_Type_contiguous(maxcontsshi,MPI_DOUBLE_PRECISION,MPI_D50,IERROR)
1504 call MPI_Type_commit(MPI_D50,IERROR)
1506 impishi=maxcontsshi*3
1507 ! call MPI_Type_contiguous(impishi,MPI_DOUBLE_PRECISION, &
1509 ! call MPI_Type_commit(MPI_SHI,IERROR)
1510 ! print *,MPI_SHI,"MPI_SHI",MPI_D50
1511 call MPI_Type_contiguous(2,MPI_DOUBLE_PRECISION,MPI_MU,IERROR)
1512 call MPI_Type_commit(MPI_MU,IERROR)
1513 call MPI_Type_contiguous(4,MPI_DOUBLE_PRECISION,MPI_MAT1,IERROR)
1514 call MPI_Type_commit(MPI_MAT1,IERROR)
1515 call MPI_Type_contiguous(8,MPI_DOUBLE_PRECISION,MPI_MAT2,IERROR)
1516 call MPI_Type_commit(MPI_MAT2,IERROR)
1517 call MPI_Type_contiguous(6,MPI_DOUBLE_PRECISION,MPI_THET,IERROR)
1518 call MPI_Type_commit(MPI_THET,IERROR)
1519 call MPI_Type_contiguous(9,MPI_DOUBLE_PRECISION,MPI_GAM,IERROR)
1520 call MPI_Type_commit(MPI_GAM,IERROR)
1522 !el allocate(lentyp(0:nfgtasks-1))
1524 ! 9/22/08 Derived types to send matrices which appear in correlation terms
1526 if (ivec_count(i).eq.ivec_count(0)) then
1532 do ind_typ=lentyp(0),lentyp(nfgtasks-1)
1533 if (ind_typ.eq.0) then
1534 ichunk=ivec_count(0)
1536 ichunk=ivec_count(1)
1543 ! displs(i)=displs(i-1)+blocklengths(i-1)*maxres
1546 ! blocklengths(i)=blocklengths(i)*ichunk
1548 ! write (iout,*) "blocklengths and displs"
1550 ! write (iout,*) i,blocklengths(i),displs(i)
1553 ! call MPI_Type_indexed(4,blocklengths(1),displs(1),
1554 ! & MPI_DOUBLE_PRECISION,MPI_ROTAT1(ind_typ),IERROR)
1555 ! call MPI_Type_commit(MPI_ROTAT1(ind_typ),IERROR)
1556 ! write (iout,*) "MPI_ROTAT1",MPI_ROTAT1
1562 ! displs(i)=displs(i-1)+blocklengths(i-1)*maxres
1565 ! blocklengths(i)=blocklengths(i)*ichunk
1567 ! write (iout,*) "blocklengths and displs"
1569 ! write (iout,*) i,blocklengths(i),displs(i)
1572 ! call MPI_Type_indexed(4,blocklengths(1),displs(1),
1573 ! & MPI_DOUBLE_PRECISION,MPI_ROTAT2(ind_typ),IERROR)
1574 ! call MPI_Type_commit(MPI_ROTAT2(ind_typ),IERROR)
1575 ! write (iout,*) "MPI_ROTAT2",MPI_ROTAT2
1581 displs(i)=displs(i-1)+blocklengths(i-1)*nres !maxres
1584 blocklengths(i)=blocklengths(i)*ichunk
1586 call MPI_Type_indexed(8,blocklengths,displs,&
1587 MPI_DOUBLE_PRECISION,MPI_PRECOMP11(ind_typ),IERROR)
1588 call MPI_Type_commit(MPI_PRECOMP11(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(8,blocklengths,displs,&
1600 MPI_DOUBLE_PRECISION,MPI_PRECOMP12(ind_typ),IERROR)
1601 call MPI_Type_commit(MPI_PRECOMP12(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(6,blocklengths,displs,&
1613 MPI_DOUBLE_PRECISION,MPI_PRECOMP22(ind_typ),IERROR)
1614 call MPI_Type_commit(MPI_PRECOMP22(ind_typ),IERROR)
1620 displs(i)=displs(i-1)+blocklengths(i-1)*nres !maxres
1623 blocklengths(i)=blocklengths(i)*ichunk
1625 call MPI_Type_indexed(2,blocklengths,displs,&
1626 MPI_DOUBLE_PRECISION,MPI_PRECOMP23(ind_typ),IERROR)
1627 call MPI_Type_commit(MPI_PRECOMP23(ind_typ),IERROR)
1633 displs(i)=displs(i-1)+blocklengths(i-1)*nres !maxres
1636 blocklengths(i)=blocklengths(i)*ichunk
1638 call MPI_Type_indexed(4,blocklengths,displs,&
1639 MPI_DOUBLE_PRECISION,MPI_ROTAT_OLD(ind_typ),IERROR)
1640 call MPI_Type_commit(MPI_ROTAT_OLD(ind_typ),IERROR)
1644 iint_start=ivec_start+1
1647 iint_count(i)=ivec_count(i)
1648 iint_displ(i)=ivec_displ(i)
1649 ivec_displ(i)=ivec_displ(i)-1
1650 iset_displ(i)=iset_displ(i)-1
1651 ithet_displ(i)=ithet_displ(i)-1
1652 iphi_displ(i)=iphi_displ(i)-1
1653 iphi1_displ(i)=iphi1_displ(i)-1
1654 ibond_displ(i)=ibond_displ(i)-1
1656 if (nfgtasks.gt.1 .and. fg_rank.eq.king &
1657 .and. (me.eq.0 .or. .not. out1file)) then
1658 write (iout,*) "IVEC_DISPL, IVEC_COUNT, ISET_START, ISET_COUNT"
1660 write (iout,*) i,ivec_displ(i),ivec_count(i),iset_displ(i),&
1663 write (iout,*) "iphi_start",iphi_start," iphi_end",iphi_end,&
1664 " iphi1_start",iphi1_start," iphi1_end",iphi1_end
1665 write (iout,*)"IPHI_COUNT, IPHI_DISPL, IPHI1_COUNT, IPHI1_DISPL"
1667 write (iout,*) i,iphi_count(i),iphi_displ(i),iphi1_count(i),&
1670 write(iout,'(i10,a,i10,a,i10,a/a,i3,a)') n_sc_int_tot,' SC-SC ',&
1671 nele_int_tot,' electrostatic and ',nscp_int_tot,&
1672 ' SC-p interactions','were distributed among',nfgtasks,&
1673 ' fine-grain processors.'
1677 loc_end=nres_molec(1)-1
1679 ithet_end=nres_molec(1)
1680 ithet_nucl_start=3+nres_molec(1)
1681 ithet_nucl_end=nres_molec(1)+nres_molec(2)
1683 iturn3_end=nct_molec(1)-3
1685 iturn4_end=nct_molec(1)-4
1687 iphi_end=nct_molec(1)
1689 iphi1_end=nres_molec(1)
1690 iphi_nucl_start=4+nres_molec(1)
1691 iphi_nucl_end=nres_molec(1)+nres_molec(2)
1693 idihconstr_end=ndih_constr
1694 ithetaconstr_start=1
1695 ithetaconstr_end=ntheta_constr
1696 iphid_start=iphi_start
1697 iphid_end=iphi_end-1
1699 itau_end=nres_molec(1)
1701 ibond_end=nres_molec(1)-1
1702 ibond_nucl_start=2+nres_molec(1)
1703 ibond_nucl_end=nres_molec(2)-1
1705 ibondp_end=nct_molec(1)-1
1706 ibondp_nucl_start=nnt_molec(2)
1707 ibondp_nucl_end=nct_molec(2)
1709 ivec_end=nres_molec(1)-1
1711 iset_end=nres_molec(1)+1
1713 iint_end=nres_molec(1)-1
1715 ilip_end=nres_molec(1)
1717 itube_end=nres_molec(1)
1719 !el common /przechowalnia/
1720 ! deallocate(iturn3_start_all)
1721 ! deallocate(iturn3_end_all)
1722 ! deallocate(iturn4_start_all)
1723 ! deallocate(iturn4_end_all)
1724 ! deallocate(iatel_s_all)
1725 ! deallocate(iatel_e_all)
1726 ! deallocate(ielstart_all)
1727 ! deallocate(ielend_all)
1729 ! deallocate(ntask_cont_from_all)
1730 ! deallocate(ntask_cont_to_all)
1731 ! deallocate(itask_cont_from_all)
1732 ! deallocate(itask_cont_to_all)
1735 end subroutine init_int_table
1737 !-----------------------------------------------------------------------------
1738 subroutine add_int(ii,jj,itask,ntask_cont_to,itask_cont_to,flag)
1741 ! include "DIMENSIONS"
1742 ! include "COMMON.INTERACT"
1743 ! include "COMMON.SETUP"
1744 ! include "COMMON.IOUNITS"
1745 integer :: ii,jj,ntask_cont_to
1746 integer,dimension(4) :: itask
1747 integer :: itask_cont_to(0:nfgtasks-1) !(0:max_fg_procs-1)
1749 !el integer,dimension(0:nfgtasks) :: iturn3_start_all,iturn3_end_all,iturn4_start_all,&
1750 !el iturn4_end_all,iatel_s_all,iatel_e_all !(0:max_fg_procs)
1751 !el integer,dimension(nres,0:nfgtasks-1) :: ielstart_all,ielend_all !(maxres,0:max_fg_procs-1)
1752 !el common /przechowalnia/ iturn3_start_all,iturn3_end_all,iturn4_start_all,&
1753 !el iturn4_end_all,iatel_s_all,iatel_e_all,ielstart_all,ielend_all
1754 integer :: iproc,isent,k,l
1755 ! Determines whether to send interaction ii,jj to other processors; a given
1756 ! interaction can be sent to at most 2 processors.
1757 ! Sets flag=.true. if interaction ii,jj needs to be sent to at least
1758 ! one processor, otherwise flag is unchanged from the input value.
1764 ! write (iout,*) "ii",ii," jj",jj
1765 ! Loop over processors to check if anybody could need interaction ii,jj
1766 do iproc=0,fg_rank-1
1767 ! Check if the interaction matches any turn3 at iproc
1768 do k=iturn3_start_all(iproc),iturn3_end_all(iproc)
1770 if (k.eq.ii-1 .and. l.eq.jj-1 .or. k.eq.ii-1 .and. l.eq.jj+1 &
1771 .or. k.eq.ii+1 .and. l.eq.jj+1 .or. k.eq.ii+1 .and. l.eq.jj-1) &
1773 ! write (iout,*) "turn3 to iproc",iproc," ij",ii,jj,"kl",k,l
1776 if (iproc.ne.itask(1).and.iproc.ne.itask(2) &
1777 .and.iproc.ne.itask(3).and.iproc.ne.itask(4)) then
1780 call add_task(iproc,ntask_cont_to,itask_cont_to)
1784 ! Check if the interaction matches any turn4 at iproc
1785 do k=iturn4_start_all(iproc),iturn4_end_all(iproc)
1787 if (k.eq.ii-1 .and. l.eq.jj-1 .or. k.eq.ii-1 .and. l.eq.jj+1 &
1788 .or. k.eq.ii+1 .and. l.eq.jj+1 .or. k.eq.ii+1 .and. l.eq.jj-1) &
1790 ! write (iout,*) "turn3 to iproc",iproc," ij",ii,jj," kl",k,l
1793 if (iproc.ne.itask(1).and.iproc.ne.itask(2) &
1794 .and.iproc.ne.itask(3).and.iproc.ne.itask(4)) then
1797 call add_task(iproc,ntask_cont_to,itask_cont_to)
1801 if (iatel_s_all(iproc).gt.0 .and. iatel_e_all(iproc).gt.0 .and. &
1802 iatel_s_all(iproc).le.ii-1 .and. iatel_e_all(iproc).ge.ii-1)then
1803 if (ielstart_all(ii-1,iproc).le.jj-1.and. &
1804 ielend_all(ii-1,iproc).ge.jj-1) then
1806 if (iproc.ne.itask(1).and.iproc.ne.itask(2) &
1807 .and.iproc.ne.itask(3).and.iproc.ne.itask(4)) then
1810 call add_task(iproc,ntask_cont_to,itask_cont_to)
1813 if (ielstart_all(ii-1,iproc).le.jj+1.and. &
1814 ielend_all(ii-1,iproc).ge.jj+1) then
1816 if (iproc.ne.itask(1).and.iproc.ne.itask(2) &
1817 .and.iproc.ne.itask(3).and.iproc.ne.itask(4)) then
1820 call add_task(iproc,ntask_cont_to,itask_cont_to)
1826 end subroutine add_int
1827 !-----------------------------------------------------------------------------
1828 subroutine add_int_from(ii,jj,ntask_cont_from,itask_cont_from)
1832 ! include "DIMENSIONS"
1833 ! include "COMMON.INTERACT"
1834 ! include "COMMON.SETUP"
1835 ! include "COMMON.IOUNITS"
1836 integer :: ii,jj,itask(2),ntask_cont_from,&
1837 itask_cont_from(0:nfgtasks-1) !(0:max_fg_procs)
1839 !el integer,dimension(0:nfgtasks) :: iturn3_start_all,iturn3_end_all,&
1840 !el iturn4_start_all,iturn4_end_all,iatel_s_all,iatel_e_all !(0:max_fg_procs)
1841 !el integer,dimension(nres,0:nfgtasks-1) :: ielstart_all,ielend_all !(maxres,0:max_fg_procs-1)
1842 !el common /przechowalnia/ iturn3_start_all,iturn3_end_all,iturn4_start_all,&
1843 !el iturn4_end_all,iatel_s_all,iatel_e_all,ielstart_all,ielend_all
1844 integer :: iproc,k,l
1845 do iproc=fg_rank+1,nfgtasks-1
1846 do k=iturn3_start_all(iproc),iturn3_end_all(iproc)
1848 if (k.eq.ii+1 .and. l.eq.jj+1 .or. k.eq.ii+1.and.l.eq.jj-1 &
1849 .or. k.eq.ii-1 .and. l.eq.jj-1 .or. k.eq.ii-1 .and. l.eq.jj+1) &
1851 ! write (iout,*)"turn3 from iproc",iproc," ij",ii,jj," kl",k,l
1852 call add_task(iproc,ntask_cont_from,itask_cont_from)
1855 do k=iturn4_start_all(iproc),iturn4_end_all(iproc)
1857 if (k.eq.ii+1 .and. l.eq.jj+1 .or. k.eq.ii+1.and.l.eq.jj-1 &
1858 .or. k.eq.ii-1 .and. l.eq.jj-1 .or. k.eq.ii-1 .and. l.eq.jj+1) &
1860 ! write (iout,*)"turn4 from iproc",iproc," ij",ii,jj," kl",k,l
1861 call add_task(iproc,ntask_cont_from,itask_cont_from)
1864 if (iatel_s_all(iproc).gt.0 .and. iatel_e_all(iproc).gt.0) then
1865 if (ii+1.ge.iatel_s_all(iproc).and.ii+1.le.iatel_e_all(iproc)) &
1867 if (jj+1.ge.ielstart_all(ii+1,iproc).and. &
1868 jj+1.le.ielend_all(ii+1,iproc)) then
1869 call add_task(iproc,ntask_cont_from,itask_cont_from)
1871 if (jj-1.ge.ielstart_all(ii+1,iproc).and. &
1872 jj-1.le.ielend_all(ii+1,iproc)) then
1873 call add_task(iproc,ntask_cont_from,itask_cont_from)
1876 if (ii-1.ge.iatel_s_all(iproc).and.ii-1.le.iatel_e_all(iproc)) &
1878 if (jj-1.ge.ielstart_all(ii-1,iproc).and. &
1879 jj-1.le.ielend_all(ii-1,iproc)) then
1880 call add_task(iproc,ntask_cont_from,itask_cont_from)
1882 if (jj+1.ge.ielstart_all(ii-1,iproc).and. &
1883 jj+1.le.ielend_all(ii-1,iproc)) then
1884 call add_task(iproc,ntask_cont_from,itask_cont_from)
1890 end subroutine add_int_from
1891 !-----------------------------------------------------------------------------
1892 subroutine add_task(iproc,ntask_cont,itask_cont)
1896 ! include "DIMENSIONS"
1897 integer :: iproc,ntask_cont,itask_cont(0:nfgtasks-1) !(0:max_fg_procs-1)
1900 if (itask_cont(ii).eq.iproc) return
1902 ntask_cont=ntask_cont+1
1903 itask_cont(ntask_cont)=iproc
1905 end subroutine add_task
1907 !-----------------------------------------------------------------------------
1908 #if defined MPI || defined WHAM_RUN
1909 subroutine int_partition(int_index,lower_index,upper_index,atom,&
1910 at_start,at_end,first_atom,last_atom,int_gr,jat_start,jat_end,*)
1912 ! implicit real*8 (a-h,o-z)
1913 ! include 'DIMENSIONS'
1914 ! include 'COMMON.IOUNITS'
1915 integer :: int_index,lower_index,upper_index,atom,at_start,at_end,&
1916 first_atom,last_atom,int_gr,jat_start,jat_end,int_index_old
1919 if (lprn) write (iout,*) 'int_index=',int_index
1920 int_index_old=int_index
1921 int_index=int_index+last_atom-first_atom+1
1923 write (iout,*) 'int_index=',int_index,&
1924 ' int_index_old',int_index_old,&
1925 ' lower_index=',lower_index,&
1926 ' upper_index=',upper_index,&
1927 ' atom=',atom,' first_atom=',first_atom,&
1928 ' last_atom=',last_atom
1929 if (int_index.ge.lower_index) then
1931 if (at_start.eq.0) then
1933 jat_start=first_atom-1+lower_index-int_index_old
1935 jat_start=first_atom
1937 if (lprn) write (iout,*) 'jat_start',jat_start
1938 if (int_index.ge.upper_index) then
1940 jat_end=first_atom-1+upper_index-int_index_old
1945 if (lprn) write (iout,*) 'jat_end',jat_end
1948 end subroutine int_partition
1950 !-----------------------------------------------------------------------------
1952 subroutine hpb_partition
1954 ! implicit real*8 (a-h,o-z)
1955 ! include 'DIMENSIONS'
1959 ! include 'COMMON.SBRIDGE'
1960 ! include 'COMMON.IOUNITS'
1961 ! include 'COMMON.SETUP'
1963 call int_bounds(nhpb,link_start,link_end)
1964 write (iout,*) 'Processor',fg_rank,' CG group',kolor,&
1965 ' absolute rank',MyRank,&
1966 ' nhpb',nhpb,' link_start=',link_start,&
1967 ' link_end',link_end
1973 end subroutine hpb_partition
1975 !-----------------------------------------------------------------------------
1976 ! misc.f in module io_base
1977 !-----------------------------------------------------------------------------
1978 !-----------------------------------------------------------------------------
1980 !-----------------------------------------------------------------------------
1981 subroutine getenv_loc(var, val)
1983 character(*) :: var, val
1986 character(len=2000) :: line
1989 open (196,file='env',status='old',readonly,shared)
1991 ! write(*,*)'looking for ',var
1992 10 read(196,*,err=11,end=11)line
1993 iread=index(line,var)
1994 ! write(*,*)iread,' ',var,' ',line
1995 if (iread.eq.0) go to 10
1996 ! write(*,*)'---> ',line
2002 iread=iread+ilen(var)+1
2003 read (line(iread:),*,err=12,end=12) val
2004 ! write(*,*)'OK: ',var,' = ',val
2010 #elif (defined CRAY)
2011 integer :: lennam,lenval,ierror
2013 ! getenv using a POSIX call, useful on the T3D
2014 ! Sept 1996, comment out error check on advice of H. Pritchard
2017 if(lennam.le.0) stop '--error calling getenv--'
2018 call pxfgetenv(var,lennam,val,lenval,ierror)
2019 !-HP- if(ierror.ne.0) stop '--error returned by pxfgetenv--'
2021 call getenv(var,val)
2025 end subroutine getenv_loc
2026 !-----------------------------------------------------------------------------
2028 !-----------------------------------------------------------------------------
2029 subroutine setup_var
2032 ! implicit real*8 (a-h,o-z)
2033 ! include 'DIMENSIONS'
2034 ! include 'COMMON.IOUNITS'
2035 ! include 'COMMON.GEO'
2036 ! include 'COMMON.VAR'
2037 ! include 'COMMON.INTERACT'
2038 ! include 'COMMON.LOCAL'
2039 ! include 'COMMON.NAMES'
2040 ! include 'COMMON.CHAIN'
2041 ! include 'COMMON.FFIELD'
2042 ! include 'COMMON.SBRIDGE'
2043 ! include 'COMMON.HEADER'
2044 ! include 'COMMON.CONTROL'
2045 ! include 'COMMON.DBASE'
2046 ! include 'COMMON.THREAD'
2047 ! include 'COMMON.TIME1'
2048 ! Set up variable list.
2055 write(iout,*) "i",molnum(i)
2057 if (itype(i,1).ne.10) then
2059 if (itype(i,1).ne.10 .and. itype(i,mnum).ne.ntyp1_molec(mnum) .and. mnum.lt.4) then
2062 ialph(i,1)=nvar+nside
2066 if (indphi.gt.0) then
2068 else if (indback.gt.0) then
2073 !d write (iout,'(3i4)') (i,ialph(i,1),ialph(i,2),i=2,nres-1)
2075 end subroutine setup_var
2076 !-----------------------------------------------------------------------------
2078 !-----------------------------------------------------------------------------
2079 ! $Date: 1994/10/05 16:41:52 $
2082 subroutine set_timers
2085 !el real(kind=8) :: tcpu
2086 ! include 'COMMON.TIME1'
2091 ! Diminish the assigned time limit a little so that there is some time to
2093 ! timlim=batime-150.0
2094 ! Calculate the initial time, if it is not zero (e.g. for the SUN).
2096 #if .not. defined(WHAM_RUN) && .not. defined(CLUSTER)
2098 walltime=MPI_WTIME()
2100 time_allreduce=0.0d0
2105 time_scatter_fmat=0.0d0
2106 time_scatter_ginv=0.0d0
2107 time_scatter_fmatmult=0.0d0
2108 time_scatter_ginvmult=0.0d0
2109 time_barrier_e=0.0d0
2110 time_barrier_g=0.0d0
2113 time_lagrangian=0.0d0
2114 time_sumgradient=0.0d0
2115 time_intcartderiv=0.0d0
2116 time_inttocart=0.0d0
2118 time_fricmatmult=0.0d0
2128 time_fricmatmult=0.0d0
2132 !d print *,' in SET_TIMERS stime=',stime
2134 end subroutine set_timers
2135 !-----------------------------------------------------------------------------
2137 logical function stopx(nf)
2138 ! This function returns .true. if one of the following reasons to exit SUMSL
2139 ! occurs. The "reason" code is stored in WHATSUP passed thru a COMMON block:
2141 !... WHATSUP = 0 - go on, no reason to stop. Stopx will return .false.
2142 !... 1 - Time up in current node;
2143 !... 2 - STOP signal was received from another node because the
2144 !... node's task was accomplished (parallel only);
2145 !... -1 - STOP signal was received from another node because of error;
2146 !... -2 - STOP signal was received from another node, because
2147 !... the node's time was up.
2148 ! implicit real*8 (a-h,o-z)
2149 ! include 'DIMENSIONS'
2151 !el use control_data, only:WhatsUp
2154 !el use MPI_data !include 'COMMON.INFO'
2158 !el logical :: ovrtim
2160 ! include 'COMMON.IOUNITS'
2161 ! include 'COMMON.TIME1'
2164 !d print *,'Processor',MyID,' NF=',nf
2165 !d write (iout,*) "stopx: ",nf
2169 ! Finish if time is up.
2173 else if (mod(nf,100).eq.0) then
2174 ! Other processors might have finished. Check this every 100th function
2176 ! Master checks if any other processor has sent accepted conformation(s) to it.
2177 if (MyID.ne.MasterID) call receive_mcm_info
2178 if (MyID.eq.MasterID) call receive_conf
2179 !d print *,'Processor ',MyID,' is checking STOP: nf=',nf
2180 call recv_stop_sig(Kwita)
2181 if (Kwita.eq.-1) then
2182 write (iout,'(a,i4,a,i5)') 'Processor',&
2183 MyID,' has received STOP signal in STOPX; NF=',nf
2184 write (*,'(a,i4,a,i5)') 'Processor',&
2185 MyID,' has received STOP signal in STOPX; NF=',nf
2188 elseif (Kwita.eq.-2) then
2190 'Processor',MyID,' received TIMEUP-STOP signal in SUMSL.'
2192 'Processor',MyID,' received TIMEUP-STOP signal in SUMSL.'
2195 else if (Kwita.eq.-3) then
2197 'Processor',MyID,' received ERROR-STOP signal in SUMSL.'
2199 'Processor',MyID,' received ERROR-STOP signal in SUMSL.'
2213 !d write (iout,*) "stopx set at .false."
2217 ! Check for FOUND_NAN flag
2219 write(iout,*)" *** stopx : Found a NaN"
2225 ! Finish if time is up.
2228 else if (cutoffviol) then
2237 !-----------------------------------------------------------------------------
2239 logical function stopx(nf)
2241 ! ..................................................................
2244 ! THIS FUNCTION MAY SERVE AS THE STOPX (ASYNCHRONOUS INTERRUPTION)
2245 ! FUNCTION FOR THE NL2SOL (NONLINEAR LEAST-SQUARES) PACKAGE AT
2246 ! THOSE INSTALLATIONS WHICH DO NOT WISH TO IMPLEMENT A
2249 ! *****ALGORITHM NOTES...
2250 ! AT INSTALLATIONS WHERE THE NL2SOL SYSTEM IS USED
2251 ! INTERACTIVELY, THIS DUMMY STOPX SHOULD BE REPLACED BY A
2252 ! FUNCTION THAT RETURNS .TRUE. IF AND ONLY IF THE INTERRUPT
2253 ! (BREAK) KEY HAS BEEN PRESSED SINCE THE LAST CALL ON STOPX.
2255 ! $$$ MODIFIED FOR USE AS THE TIMER ROUTINE.
2256 ! $$$ WHEN THE TIME LIMIT HAS BEEN
2257 ! $$$ REACHED STOPX IS SET TO .TRUE AND INITIATES (IN ITSUM)
2258 ! $$$ AND ORDERLY EXIT OUT OF SUMSL. IF ARRAYS IV AND V ARE
2259 ! $$$ SAVED, THE SUMSL ROUTINES CAN BE RESTARTED AT THE SAME
2260 ! $$$ POINT AT WHICH THEY WERE INTERRUPTED.
2262 ! ..................................................................
2264 ! include 'DIMENSIONS'
2267 ! include 'COMMON.IOUNITS'
2268 ! include 'COMMON.TIME1'
2270 ! include 'COMMON.INFO'
2273 !d print *,'Processor',MyID,' NF=',nf
2276 ! Finish if time is up.
2279 else if (mod(nf,100).eq.0) then
2280 ! Other processors might have finished. Check this every 100th function
2282 !d print *,'Processor ',MyID,' is checking STOP: nf=',nf
2283 call recv_stop_sig(Kwita)
2284 if (Kwita.eq.-1) then
2285 write (iout,'(a,i4,a,i5)') 'Processor',&
2286 MyID,' has received STOP signal in STOPX; NF=',nf
2287 write (*,'(a,i4,a,i5)') 'Processor',&
2288 MyID,' has received STOP signal in STOPX; NF=',nf
2300 !-----------------------------------------------------------------------------
2301 logical function ovrtim()
2303 ! include 'DIMENSIONS'
2304 ! include 'COMMON.IOUNITS'
2305 ! include 'COMMON.TIME1'
2306 !el real(kind=8) :: tcpu
2307 real(kind=8) :: curtim
2310 curtim = MPI_Wtime()-walltime
2314 ! curtim is the current time in seconds.
2315 ! write (iout,*) "curtim",curtim," timlim",timlim," safety",safety
2317 if (curtim .ge. timlim - safety) then
2318 write (iout,'(a,f10.2,a,f10.2,a,f10.2,a)') &
2319 "***************** Elapsed time (",curtim,&
2320 " s) is within the safety limit (",safety,&
2321 " s) of the allocated time (",timlim," s). Terminating."
2329 !elwrite (iout,*) "ovrtim",ovrtim
2332 !-----------------------------------------------------------------------------
2333 real(kind=8) function tcpu()
2335 ! include 'COMMON.TIME1'
2336 real(kind=8) :: seconds
2338 !***************************
2339 ! Next definition for EAGLE (ibm-es9000)
2340 real(kind=8) :: micseconds
2342 tcpu=cputime(micseconds,rcode)
2343 tcpu=(micseconds/1.0E6) - stime
2344 !***************************
2347 !***************************
2348 ! Next definitions for sun
2349 REAL(kind=8) :: ECPU,ETIME,ETCPU
2350 real(kind=8),dimension(2) :: tarray
2353 !***************************
2356 !***************************
2357 ! Next definitions for ksr
2358 ! this function uses the ksr timer ALL_SECONDS from the PMON library to
2359 ! return the elapsed time in seconds
2360 tcpu= all_seconds() - stime
2361 !***************************
2364 !***************************
2365 ! Next definitions for sgi
2366 real(kind=4) :: timar(2), etime
2367 seconds = etime(timar)
2368 !d print *,'seconds=',seconds,' stime=',stime
2371 tcpu=seconds - stime
2372 !***************************
2376 !***************************
2377 ! Next definitions for sgi
2378 real(kind=4) :: timar(2), etime
2379 seconds = etime(timar)
2380 !d print *,'seconds=',seconds,' stime=',stime
2383 tcpu=seconds - stime
2384 !***************************
2389 !***************************
2390 ! Next definitions for Cray
2392 ! curdat=curdat(1:9)
2393 ! call clock(curtim)
2394 ! curtim=curtim(1:8)
2397 !***************************
2400 !***************************
2401 ! Next definitions for RS6000
2402 integer(kind=4) :: i1,mclock
2404 tcpu = (i1+0.0D0)/100.0D0
2407 !***************************
2408 ! next definitions for windows NT Digital fortran
2409 real(kind=4) :: time_real
2410 call cpu_time(time_real)
2414 !***************************
2415 ! next definitions for windows NT Digital fortran
2416 real(kind=4) :: time_real
2417 call cpu_time(time_real)
2423 !-----------------------------------------------------------------------------
2425 subroutine dajczas(rntime,hrtime,mintime,sectime)
2427 ! include 'COMMON.IOUNITS'
2428 integer :: ihr,imn,isc
2429 real(kind=8) :: rntime,hrtime,mintime,sectime
2430 hrtime=rntime/3600.0D0
2432 mintime=aint((rntime-3600.0D0*hrtime)/60.0D0)
2433 sectime=aint((rntime-3600.0D0*hrtime-60.0D0*mintime)+0.5D0)
2434 if (sectime.eq.60.0D0) then
2436 mintime=mintime+1.0D0
2441 write (iout,328) ihr,imn,isc
2442 328 FORMAT(//'***** Computation time: ',I4 ,' hours ',I2 ,&
2443 ' minutes ', I2 ,' seconds *****')
2445 end subroutine dajczas
2446 !-----------------------------------------------------------------------------
2447 subroutine print_detailed_timing
2450 ! implicit real*8 (a-h,o-z)
2451 ! include 'DIMENSIONS'
2455 ! include 'COMMON.IOUNITS'
2456 ! include 'COMMON.TIME1'
2457 ! include 'COMMON.SETUP'
2458 real(kind=8) :: time1,time_barrier
2459 time_barrier = 0.0d0
2463 write (iout,'(80(1h=)/a/(80(1h=)))') &
2464 "Details of FG communication time"
2465 write (*,'(7(a40,1pe15.5/),40(1h-)/a40,1pe15.5/80(1h=))') &
2466 "BROADCAST:",time_bcast,"REDUCE:",time_reduce,&
2467 "GATHER:",time_gather,&
2468 "SCATTER:",time_scatter,"SENDRECV:",time_sendrecv,&
2469 "BARRIER ene",time_barrier_e,&
2470 "BARRIER grad",time_barrier_g,&
2472 time_bcast+time_reduce+time_gather+time_scatter+time_sendrecv
2473 write (*,*) fg_rank,myrank,&
2474 ': Total wall clock time',time1-walltime,' sec'
2475 write (*,*) "Processor",fg_rank,myrank,&
2476 ": BROADCAST time",time_bcast," REDUCE time",&
2477 time_reduce," GATHER time",time_gather," SCATTER time",&
2479 " SCATTER fmatmult",time_scatter_fmatmult,&
2480 " SCATTER ginvmult",time_scatter_ginvmult,&
2481 " SCATTER fmat",time_scatter_fmat,&
2482 " SCATTER ginv",time_scatter_ginv,&
2483 " SENDRECV",time_sendrecv,&
2484 " BARRIER ene",time_barrier_e,&
2485 " BARRIER GRAD",time_barrier_g,&
2486 " BCAST7",time_bcast7," BCASTC",time_bcastc,&
2487 " BCASTW",time_bcastw," ALLREDUCE",time_allreduce,&
2489 time_bcast+time_reduce+time_gather+time_scatter+ &
2490 time_sendrecv+time_barrier+time_bcastc
2492 write (*,*) "Processor",fg_rank,myrank," enecalc",time_enecalc
2493 write (*,*) "Processor",fg_rank,myrank," sumene",time_sumene
2494 write (*,*) "Processor",fg_rank,myrank," intfromcart",&
2496 write (*,*) "Processor",fg_rank,myrank," vecandderiv",&
2498 write (*,*) "Processor",fg_rank,myrank," setmatrices",&
2500 write (*,*) "Processor",fg_rank,myrank," ginvmult",&
2502 write (*,*) "Processor",fg_rank,myrank," fricmatmult",&
2504 write (*,*) "Processor",fg_rank,myrank," inttocart",&
2506 write (*,*) "Processor",fg_rank,myrank," sumgradient",&
2508 write (*,*) "Processor",fg_rank,myrank," intcartderiv",&
2510 if (fg_rank.eq.0) then
2511 write (*,*) "Processor",fg_rank,myrank," lagrangian",&
2513 write (*,*) "Processor",fg_rank,myrank," cartgrad",&
2517 end subroutine print_detailed_timing
2519 !-----------------------------------------------------------------------------
2520 subroutine homology_partition
2522 ! include 'DIMENSIONS'
2526 ! include 'COMMON.SBRIDGE'
2527 ! include 'COMMON.IOUNITS'
2528 ! include 'COMMON.SETUP'
2529 ! include 'COMMON.CONTROL'
2530 ! include 'COMMON.INTERACT'
2531 ! include 'COMMON.HOMOLOGY'
2532 !d write(iout,*)"homology_partition: lim_odl=",lim_odl,
2533 !d & " lim_dih",lim_dih
2535 if (me.eq.king .or. .not. out1file) write (iout,*) "MPI"
2536 call int_bounds(lim_odl,link_start_homo,link_end_homo)
2537 call int_bounds(lim_dih,idihconstr_start_homo, &
2538 idihconstr_end_homo)
2539 idihconstr_start_homo=idihconstr_start_homo+nnt-1+3
2540 idihconstr_end_homo=idihconstr_end_homo+nnt-1+3
2541 if (me.eq.king .or. .not. out1file)&
2542 write (iout,*) 'Processor',fg_rank,' CG group',kolor,&
2543 ' absolute rank',MyRank,&
2544 ' lim_odl',lim_odl,' link_start=',link_start_homo,&
2545 ' link_end',link_end_homo,' lim_dih',lim_dih,&
2546 ' idihconstr_start_homo',idihconstr_start_homo,&
2547 ' idihconstr_end_homo',idihconstr_end_homo
2549 write (iout,*) "Not MPI"
2551 link_end_homo=lim_odl
2552 idihconstr_start_homo=nnt+3
2553 idihconstr_end_homo=lim_dih+nnt-1+3
2555 ' lim_odl',lim_odl,' link_start=',link_start_homo, &
2556 ' link_end',link_end_homo,' lim_dih',lim_dih,&
2557 ' idihconstr_start_homo',idihconstr_start_homo,&
2558 ' idihconstr_end_homo',idihconstr_end_homo
2561 end subroutine homology_partition
2563 !-----------------------------------------------------------------------------