+++ /dev/null
- block data
- implicit real*8 (a-h,o-z)
- include 'DIMENSIONS'
- include 'COMMON.MCM'
- include 'COMMON.MD'
- data MovTypID
- & /'pool','chain regrow','multi-bond','phi','theta','side chain',
- & 'total'/
-c Conversion from poises to molecular unit and the gas constant
- data cPoise /2.9361d0/, Rb /0.001986d0/
- end
-c--------------------------------------------------------------------------
- subroutine initialize
-C
-C Define constants and zero out tables.
-C
- implicit real*8 (a-h,o-z)
- include 'DIMENSIONS'
-#ifdef MPI
- include 'mpif.h'
-#endif
-#ifndef ISNAN
- external proc_proc
-#ifdef WINPGI
-cMS$ATTRIBUTES C :: proc_proc
-#endif
-#endif
- include 'COMMON.IOUNITS'
- include 'COMMON.CHAIN'
- include 'COMMON.INTERACT'
- include 'COMMON.GEO'
- include 'COMMON.LOCAL'
- include 'COMMON.TORSION'
- include 'COMMON.FFIELD'
- include 'COMMON.SBRIDGE'
- include 'COMMON.MCM'
- include 'COMMON.MINIM'
- include 'COMMON.DERIV'
- include 'COMMON.SPLITELE'
-c Common blocks from the diagonalization routines
- COMMON /IOFILE/ IR,IW,IP,IJK,IPK,IDAF,NAV,IODA(400)
- COMMON /MACHSW/ KDIAG,ICORFL,IXDR
- logical mask_r
-c real*8 text1 /'initial_i'/
-
- mask_r=.false.
-#ifndef ISNAN
-c NaNQ initialization
- i=-1
- rr=dacos(100.0d0)
-#ifdef WINPGI
- idumm=proc_proc(rr,i)
-#else
- call proc_proc(rr,i)
-#endif
-#endif
-
- kdiag=0
- icorfl=0
- iw=2
-C
-C The following is just to define auxiliary variables used in angle conversion
-C
- pi=4.0D0*datan(1.0D0)
- dwapi=2.0D0*pi
- dwapi3=dwapi/3.0D0
- pipol=0.5D0*pi
- deg2rad=pi/180.0D0
- rad2deg=1.0D0/deg2rad
- angmin=10.0D0*deg2rad
-C
-C Define I/O units.
-C
- inp= 1
- iout= 2
- ipdbin= 3
- ipdb= 7
- icart = 30
- imol2= 4
- igeom= 8
- intin= 9
- ithep= 11
- irotam=12
- itorp= 13
- itordp= 23
- ielep= 14
- isidep=15
- iscpp=25
- icbase=16
- ifourier=20
- istat= 17
- irest1=55
- irest2=56
- iifrag=57
- ientin=18
- ientout=19
- ibond = 28
- isccor = 29
-crc for write_rmsbank1
- izs1=21
-cdr include secondary structure prediction bias
- isecpred=27
-C
-C CSA I/O units (separated from others especially for Jooyoung)
-C
- icsa_rbank=30
- icsa_seed=31
- icsa_history=32
- icsa_bank=33
- icsa_bank1=34
- icsa_alpha=35
- icsa_alpha1=36
- icsa_bankt=37
- icsa_int=39
- icsa_bank_reminimized=38
- icsa_native_int=41
- icsa_in=40
-crc for ifc error 118
- icsa_pdb=42
-C
-C Set default weights of the energy terms.
-C
- wlong=1.0D0
- welec=1.0D0
- wtor =1.0D0
- wang =1.0D0
- wscloc=1.0D0
- wstrain=1.0D0
-C
-C Zero out tables.
-C
- print '(a,$)','Inside initialize'
-c call memmon_print_usage()
- do i=1,maxres2
- do j=1,3
- c(j,i)=0.0D0
- dc(j,i)=0.0D0
- enddo
- enddo
- do i=1,maxres
- do j=1,3
- xloc(j,i)=0.0D0
- enddo
- enddo
- do i=1,ntyp
- do j=1,ntyp
- aa(i,j)=0.0D0
- bb(i,j)=0.0D0
- augm(i,j)=0.0D0
- sigma(i,j)=0.0D0
- r0(i,j)=0.0D0
- chi(i,j)=0.0D0
- enddo
- do j=1,2
- bad(i,j)=0.0D0
- enddo
- chip(i)=0.0D0
- alp(i)=0.0D0
- sigma0(i)=0.0D0
- sigii(i)=0.0D0
- rr0(i)=0.0D0
- a0thet(i)=0.0D0
- do j=1,2
- athet(j,i)=0.0D0
- bthet(j,i)=0.0D0
- enddo
- do j=0,3
- polthet(j,i)=0.0D0
- enddo
- do j=1,3
- gthet(j,i)=0.0D0
- enddo
- theta0(i)=0.0D0
- sig0(i)=0.0D0
- sigc0(i)=0.0D0
- do j=1,maxlob
- bsc(j,i)=0.0D0
- do k=1,3
- censc(k,j,i)=0.0D0
- enddo
- do k=1,3
- do l=1,3
- gaussc(l,k,j,i)=0.0D0
- enddo
- enddo
- nlob(i)=0
- enddo
- enddo
- nlob(ntyp1)=0
- dsc(ntyp1)=0.0D0
- do i=1,maxtor
- itortyp(i)=0
- do j=1,maxtor
- do k=1,maxterm
- v1(k,j,i)=0.0D0
- v2(k,j,i)=0.0D0
- enddo
- enddo
- enddo
- do i=1,maxres
- itype(i)=0
- itel(i)=0
- enddo
-C Initialize the bridge arrays
- ns=0
- nss=0
- nhpb=0
- do i=1,maxss
- iss(i)=0
- enddo
- do i=1,maxdim
- dhpb(i)=0.0D0
- enddo
- do i=1,maxres
- ihpb(i)=0
- jhpb(i)=0
- enddo
-C
-C Initialize timing.
-C
- call set_timers
-C
-C Initialize variables used in minimization.
-C
-c maxfun=5000
-c maxit=2000
- maxfun=500
- maxit=200
- tolf=1.0D-2
- rtolf=5.0D-4
-C
-C Initialize the variables responsible for the mode of gradient storage.
-C
- nfl=0
- icg=1
-C
-C Initialize constants used to split the energy into long- and short-range
-C components
-C
- r_cut=2.0d0
- rlamb=0.3d0
-#ifndef SPLITELE
- nprint_ene=nprint_ene-1
-#endif
- return
- end
-c-------------------------------------------------------------------------
- block data nazwy
- implicit real*8 (a-h,o-z)
- include 'DIMENSIONS'
- include 'COMMON.NAMES'
- include 'COMMON.FFIELD'
- data restyp /
- &'CYS','MET','PHE','ILE','LEU','VAL','TRP','TYR','ALA','GLY','THR',
- &'SER','GLN','ASN','GLU','ASP','HIS','ARG','LYS','PRO','D'/
- data onelet /
- &'C','M','F','I','L','V','W','Y','A','G','T',
- &'S','Q','N','E','D','H','R','K','P','X'/
- data potname /'LJ','LJK','BP','GB','GBV'/
- data ename /
- & "EVDW SC-SC","EVDW2 SC-p","EES p-p","ECORR4 ","ECORR5 ",
- & "ECORR6 ","EELLO ","ETURN3 ","ETURN4 ","ETURN6 ",
- & "EBE bend","ESC SCloc","ETORS ","ETORSD ","EHPB ","EVDWPP ",
- & "ESTR ","EVDW2_14 ","UCONST ", " ","ESCCOR"/
- data wname /
- & "WSC","WSCP","WELEC","WCORR","WCORR5","WCORR6","WEL_LOC",
- & "WTURN3","WTURN4","WTURN6","WANG","WSCLOC","WTOR","WTORD",
- & "WSTRAIN","WVDWPP","WBOND","SCAL14"," "," ","WSCCOR"/
- data nprint_ene /20/
- data print_order/1,2,3,11,12,13,14,4,5,6,7,8,9,10,19,18,15,17,16,
- & 21,0/
- end
-c---------------------------------------------------------------------------
- subroutine init_int_table
- implicit real*8 (a-h,o-z)
- include 'DIMENSIONS'
-#ifdef MPI
- include 'mpif.h'
- integer blocklengths(15),displs(15)
-#endif
- include 'COMMON.CONTROL'
- include 'COMMON.SETUP'
- include 'COMMON.CHAIN'
- include 'COMMON.INTERACT'
- include 'COMMON.LOCAL'
- include 'COMMON.SBRIDGE'
- include 'COMMON.TORCNSTR'
- include 'COMMON.IOUNITS'
- logical scheck,lprint
-#ifdef MPI
- integer my_sc_int(0:max_fg_Procs-1),my_sc_intt(0:max_fg_Procs),
- & my_ele_int(0:max_fg_Procs-1),my_ele_intt(0:max_fg_Procs)
-C... Determine the numbers of start and end SC-SC interaction
-C... to deal with by current processor.
- lprint=.false.
- if (lprint)
- &write (iout,*) 'INIT_INT_TABLE nres=',nres,' nnt=',nnt,' nct=',nct
- n_sc_int_tot=(nct-nnt+1)*(nct-nnt)/2-nss
- call int_bounds(n_sc_int_tot,my_sc_inds,my_sc_inde)
- if (lprint)
- & write (iout,*) 'Processor',fg_rank,' CG group',kolor,
- & ' absolute rank',MyRank,
- & ' n_sc_int_tot',n_sc_int_tot,' my_sc_inds=',my_sc_inds,
- & ' my_sc_inde',my_sc_inde
- ind_sctint=0
- iatsc_s=0
- iatsc_e=0
-#endif
-c lprint=.false.
- do i=1,maxres
- nint_gr(i)=0
- nscp_gr(i)=0
- do j=1,maxint_gr
- istart(i,1)=0
- iend(i,1)=0
- ielstart(i)=0
- ielend(i)=0
- iscpstart(i,1)=0
- iscpend(i,1)=0
- enddo
- enddo
- ind_scint=0
- ind_scint_old=0
-cd write (iout,*) 'ns=',ns,' nss=',nss,' ihpb,jhpb',
-cd & (ihpb(i),jhpb(i),i=1,nss)
- do i=nnt,nct-1
- scheck=.false.
- do ii=1,nss
- if (ihpb(ii).eq.i+nres) then
- scheck=.true.
- jj=jhpb(ii)-nres
- goto 10
- endif
- enddo
- 10 continue
-cd write (iout,*) 'i=',i,' scheck=',scheck,' jj=',jj
- if (scheck) then
- if (jj.eq.i+1) then
-#ifdef MPI
- write (iout,*) 'jj=i+1'
- call int_partition(ind_scint,my_sc_inds,my_sc_inde,i,
- & iatsc_s,iatsc_e,i+2,nct,nint_gr(i),istart(i,1),iend(i,1),*12)
-#else
- nint_gr(i)=1
- istart(i,1)=i+2
- iend(i,1)=nct
-#endif
- else if (jj.eq.nct) then
-#ifdef MPI
- write (iout,*) 'jj=nct'
- call int_partition(ind_scint,my_sc_inds,my_sc_inde,i,
- & iatsc_s,iatsc_e,i+1,nct-1,nint_gr(i),istart(i,1),iend(i,1),*12)
-#else
- nint_gr(i)=1
- istart(i,1)=i+1
- iend(i,1)=nct-1
-#endif
- else
-#ifdef MPI
- call int_partition(ind_scint,my_sc_inds,my_sc_inde,i,
- & iatsc_s,iatsc_e,i+1,jj-1,nint_gr(i),istart(i,1),iend(i,1),*12)
- ii=nint_gr(i)+1
- call int_partition(ind_scint,my_sc_inds,my_sc_inde,i,
- & iatsc_s,iatsc_e,jj+1,nct,nint_gr(i),istart(i,ii),iend(i,ii),*12)
-#else
- nint_gr(i)=2
- istart(i,1)=i+1
- iend(i,1)=jj-1
- istart(i,2)=jj+1
- iend(i,2)=nct
-#endif
- endif
- else
-#ifdef MPI
- call int_partition(ind_scint,my_sc_inds,my_sc_inde,i,
- & iatsc_s,iatsc_e,i+1,nct,nint_gr(i),istart(i,1),iend(i,1),*12)
-#else
- nint_gr(i)=1
- istart(i,1)=i+1
- iend(i,1)=nct
- ind_scint=ind_scint+nct-i
-#endif
- endif
-#ifdef MPI
- ind_scint_old=ind_scint
-#endif
- enddo
- 12 continue
-#ifndef MPI
- iatsc_s=nnt
- iatsc_e=nct-1
-#endif
-#ifdef MPI
- if (lprint) write (*,*) 'Processor',fg_rank,' CG Group',kolor,
- & ' absolute rank',myrank,' iatsc_s=',iatsc_s,' iatsc_e=',iatsc_e
-#endif
- if (lprint) then
- write (iout,'(a)') 'Interaction array:'
- do i=iatsc_s,iatsc_e
- write (iout,'(i3,2(2x,2i3))')
- & i,(istart(i,iint),iend(i,iint),iint=1,nint_gr(i))
- enddo
- endif
- ispp=2
-#ifdef MPI
-C Now partition the electrostatic-interaction array
- npept=nct-nnt
- nele_int_tot=(npept-ispp)*(npept-ispp+1)/2
- call int_bounds(nele_int_tot,my_ele_inds,my_ele_inde)
- if (lprint)
- & write (*,*) 'Processor',fg_rank,' CG group',kolor,
- & ' absolute rank',MyRank,
- & ' nele_int_tot',nele_int_tot,' my_ele_inds=',my_ele_inds,
- & ' my_ele_inde',my_ele_inde
- iatel_s=0
- iatel_e=0
- ind_eleint=0
- ind_eleint_old=0
- do i=nnt,nct-3
- ijunk=0
- call int_partition(ind_eleint,my_ele_inds,my_ele_inde,i,
- & iatel_s,iatel_e,i+ispp,nct-1,ijunk,ielstart(i),ielend(i),*13)
- enddo ! i
- 13 continue
-#else
- iatel_s=nnt
- iatel_e=nct-3
- do i=iatel_s,iatel_e
- ielstart(i)=i+2
- ielend(i)=nct-1
- enddo
-#endif
- if (lprint) then
- write (*,'(a)') 'Processor',fg_rank,' CG group',kolor,
- & ' absolute rank',MyRank
- write (iout,*) 'Electrostatic interaction array:'
- do i=iatel_s,iatel_e
- write (iout,'(i3,2(2x,2i3))') i,ielstart(i),ielend(i)
- enddo
- endif ! lprint
-c iscp=3
- iscp=2
-C Partition the SC-p interaction array
-#ifdef MPI
- nscp_int_tot=(npept-iscp+1)*(npept-iscp+1)
- call int_bounds(nscp_int_tot,my_scp_inds,my_scp_inde)
- if (lprint) write (iout,*) 'Processor',fg_rank,' CG group',kolor,
- & ' absolute rank',myrank,
- & ' nscp_int_tot',nscp_int_tot,' my_scp_inds=',my_scp_inds,
- & ' my_scp_inde',my_scp_inde
- iatscp_s=0
- iatscp_e=0
- ind_scpint=0
- ind_scpint_old=0
- do i=nnt,nct-1
- if (i.lt.nnt+iscp) then
-cd write (iout,*) 'i.le.nnt+iscp'
- call int_partition(ind_scpint,my_scp_inds,my_scp_inde,i,
- & iatscp_s,iatscp_e,i+iscp,nct,nscp_gr(i),iscpstart(i,1),
- & iscpend(i,1),*14)
- else if (i.gt.nct-iscp) then
-cd write (iout,*) 'i.gt.nct-iscp'
- call int_partition(ind_scpint,my_scp_inds,my_scp_inde,i,
- & iatscp_s,iatscp_e,nnt,i-iscp,nscp_gr(i),iscpstart(i,1),
- & iscpend(i,1),*14)
- else
- call int_partition(ind_scpint,my_scp_inds,my_scp_inde,i,
- & iatscp_s,iatscp_e,nnt,i-iscp,nscp_gr(i),iscpstart(i,1),
- & iscpend(i,1),*14)
- ii=nscp_gr(i)+1
- call int_partition(ind_scpint,my_scp_inds,my_scp_inde,i,
- & iatscp_s,iatscp_e,i+iscp,nct,nscp_gr(i),iscpstart(i,ii),
- & iscpend(i,ii),*14)
- endif
- enddo ! i
- 14 continue
-#else
- iatscp_s=nnt
- iatscp_e=nct-1
- do i=nnt,nct-1
- if (i.lt.nnt+iscp) then
- nscp_gr(i)=1
- iscpstart(i,1)=i+iscp
- iscpend(i,1)=nct
- elseif (i.gt.nct-iscp) then
- nscp_gr(i)=1
- iscpstart(i,1)=nnt
- iscpend(i,1)=i-iscp
- else
- nscp_gr(i)=2
- iscpstart(i,1)=nnt
- iscpend(i,1)=i-iscp
- iscpstart(i,2)=i+iscp
- iscpend(i,2)=nct
- endif
- enddo ! i
-#endif
- if (lprint) then
- write (iout,'(a)') 'SC-p interaction array:'
- do i=iatscp_s,iatscp_e
- write (iout,'(i3,2(2x,2i3))')
- & i,(iscpstart(i,j),iscpend(i,j),j=1,nscp_gr(i))
- enddo
- endif ! lprint
-C Partition local interactions
-#ifdef MPI
- call int_bounds(nres-2,loc_start,loc_end)
- loc_start=loc_start+1
- loc_end=loc_end+1
- call int_bounds(nres-2,ithet_start,ithet_end)
- ithet_start=ithet_start+2
- ithet_end=ithet_end+2
- call int_bounds(nct-nnt-2,iphi_start,iphi_end)
- iphi_start=iphi_start+nnt+2
- iphi_end=iphi_end+nnt+2
- call int_bounds(nct-nnt-3,iphid_start,iphid_end)
- iphid_start=iphid_start+nnt+2
- iphid_end=iphid_end+nnt+2
- call int_bounds(nres-2,ibond_start,ibond_end)
- ibond_start=ibond_start+1
- ibond_end=ibond_end+1
- call int_bounds(nct-nnt,ibondp_start,ibondp_end)
- ibondp_start=ibondp_start+nnt
- ibondp_end=ibondp_end+nnt
- call int_bounds(nres-1,ivec_start,ivec_end)
- iset_start=loc_start+2
- iset_end=loc_end+2
- if (ndih_constr.eq.0) then
- idihconstr_start=1
- idihconstr_end=0
- else
- call int_bounds(ndih_constr,idihconstr_start,idihconstr_end)
- endif
- lprint=.true.
- if (lprint) then
- write (*,*) 'Processor:',fg_rank,' CG group',kolor,
- & ' absolute rank',myrank,
- & ' loc_start',loc_start,' loc_end',loc_end,
- & ' ithet_start',ithet_start,' ithet_end',ithet_end,
- & ' iphi_start',iphi_start,' iphi_end',iphi_end,
- & ' iphid_start',iphid_start,' iphid_end',iphid_end,
- & ' ibond_start',ibond_start,' ibond_end',ibond_end,
- & ' ibondp_start',ibondp_start,' ibondp_end',ibondp_end,
- & ' ivec_start',ivec_start,' ivec_end',ivec_end,
- & ' iset_start',iset_start,' iset_end',iset_end,
- & ' idihconstr_start',idihconstr_start,' idihconstr_end',
- & idihconstr_end
- endif
- if (nfgtasks.gt.1) then
- call MPI_Allgather(ivec_start,1,MPI_INTEGER,ivec_displ(0),1,
- & MPI_INTEGER,FG_COMM,IERROR)
- iaux=ivec_end-ivec_start+1
- call MPI_Allgather(iaux,1,MPI_INTEGER,ivec_count(0),1,
- & MPI_INTEGER,FG_COMM,IERROR)
- call MPI_Allgather(iset_start-2,1,MPI_INTEGER,iset_displ(0),1,
- & MPI_INTEGER,FG_COMM,IERROR)
- iaux=iset_end-iset_start+1
- call MPI_Allgather(iaux,1,MPI_INTEGER,iset_count(0),1,
- & MPI_INTEGER,FG_COMM,IERROR)
- call MPI_Type_contiguous(3,MPI_DOUBLE_PRECISION,MPI_UYZ,IERROR)
- call MPI_Type_commit(MPI_UYZ,IERROR)
- call MPI_Type_contiguous(18,MPI_DOUBLE_PRECISION,MPI_UYZGRAD,
- & IERROR)
- call MPI_Type_commit(MPI_UYZGRAD,IERROR)
- call MPI_Type_contiguous(2,MPI_DOUBLE_PRECISION,MPI_MU,IERROR)
- call MPI_Type_commit(MPI_MU,IERROR)
- call MPI_Type_contiguous(4,MPI_DOUBLE_PRECISION,MPI_MAT1,IERROR)
- call MPI_Type_commit(MPI_MAT1,IERROR)
- call MPI_Type_contiguous(8,MPI_DOUBLE_PRECISION,MPI_MAT2,IERROR)
- call MPI_Type_commit(MPI_MAT2,IERROR)
-#ifndef MATGATHER
-c 9/22/08 Derived types to send matrices which appear in correlation terms
- do i=0,nfgtasks-1
- if (ivec_count(i).eq.ivec_count(0)) then
- lentyp(i)=0
- else
- lentyp(i)=1
- endif
- enddo
- do ind_typ=lentyp(0),lentyp(nfgtasks-1)
- if (ind_typ.eq.0) then
- ichunk=ivec_count(0)
- else
- ichunk=ivec_count(1)
- endif
-c do i=1,4
-c blocklengths(i)=4
-c enddo
-c displs(1)=0
-c do i=2,4
-c displs(i)=displs(i-1)+blocklengths(i-1)*maxres
-c enddo
-c do i=1,4
-c blocklengths(i)=blocklengths(i)*ichunk
-c enddo
-c write (iout,*) "blocklengths and displs"
-c do i=1,4
-c write (iout,*) i,blocklengths(i),displs(i)
-c enddo
-c call flush(iout)
-c call MPI_Type_indexed(4,blocklengths(1),displs(1),
-c & MPI_DOUBLE_PRECISION,MPI_ROTAT1(ind_typ),IERROR)
-c call MPI_Type_commit(MPI_ROTAT1(ind_typ),IERROR)
-c write (iout,*) "MPI_ROTAT1",MPI_ROTAT1
-c do i=1,4
-c blocklengths(i)=2
-c enddo
-c displs(1)=0
-c do i=2,4
-c displs(i)=displs(i-1)+blocklengths(i-1)*maxres
-c enddo
-c do i=1,4
-c blocklengths(i)=blocklengths(i)*ichunk
-c enddo
-c write (iout,*) "blocklengths and displs"
-c do i=1,4
-c write (iout,*) i,blocklengths(i),displs(i)
-c enddo
-c call flush(iout)
-c call MPI_Type_indexed(4,blocklengths(1),displs(1),
-c & MPI_DOUBLE_PRECISION,MPI_ROTAT2(ind_typ),IERROR)
-c call MPI_Type_commit(MPI_ROTAT2(ind_typ),IERROR)
-c write (iout,*) "MPI_ROTAT2",MPI_ROTAT2
- do i=1,8
- blocklengths(i)=2
- enddo
- displs(1)=0
- do i=2,8
- displs(i)=displs(i-1)+blocklengths(i-1)*maxres
- enddo
- do i=1,15
- blocklengths(i)=blocklengths(i)*ichunk
- enddo
- call MPI_Type_indexed(8,blocklengths,displs,
- & MPI_DOUBLE_PRECISION,MPI_PRECOMP11(ind_typ),IERROR)
- call MPI_Type_commit(MPI_PRECOMP11(ind_typ),IERROR)
- do i=1,8
- blocklengths(i)=4
- enddo
- displs(1)=0
- do i=2,8
- displs(i)=displs(i-1)+blocklengths(i-1)*maxres
- enddo
- do i=1,15
- blocklengths(i)=blocklengths(i)*ichunk
- enddo
- call MPI_Type_indexed(8,blocklengths,displs,
- & MPI_DOUBLE_PRECISION,MPI_PRECOMP12(ind_typ),IERROR)
- call MPI_Type_commit(MPI_PRECOMP12(ind_typ),IERROR)
- do i=1,6
- blocklengths(i)=4
- enddo
- displs(1)=0
- do i=2,6
- displs(i)=displs(i-1)+blocklengths(i-1)*maxres
- enddo
- do i=1,6
- blocklengths(i)=blocklengths(i)*ichunk
- enddo
- call MPI_Type_indexed(6,blocklengths,displs,
- & MPI_DOUBLE_PRECISION,MPI_PRECOMP22(ind_typ),IERROR)
- call MPI_Type_commit(MPI_PRECOMP22(ind_typ),IERROR)
- do i=1,2
- blocklengths(i)=8
- enddo
- displs(1)=0
- do i=2,2
- displs(i)=displs(i-1)+blocklengths(i-1)*maxres
- enddo
- do i=1,2
- blocklengths(i)=blocklengths(i)*ichunk
- enddo
- call MPI_Type_indexed(2,blocklengths,displs,
- & MPI_DOUBLE_PRECISION,MPI_PRECOMP23(ind_typ),IERROR)
- call MPI_Type_commit(MPI_PRECOMP23(ind_typ),IERROR)
- do i=1,4
- blocklengths(i)=1
- enddo
- displs(1)=0
- do i=2,4
- displs(i)=displs(i-1)+blocklengths(i-1)*maxres
- enddo
- do i=1,4
- blocklengths(i)=blocklengths(i)*ichunk
- enddo
- call MPI_Type_indexed(4,blocklengths,displs,
- & MPI_DOUBLE_PRECISION,MPI_ROTAT_OLD(ind_typ),IERROR)
- call MPI_Type_commit(MPI_ROTAT_OLD(ind_typ),IERROR)
- enddo
-#endif
- endif
- do i=0,nfgtasks-1
- ivec_displ(i)=ivec_displ(i)-1
- iset_displ(i)=iset_displ(i)-1
- enddo
- if (nfgtasks.gt.1 .and. fg_rank.eq.king
- & .and. (me.eq.0 .or. out1file)) then
- write (iout,*) "IVEC_DISPL, IVEC_COUNT, ISET_START, ISET_COUNT"
- do i=0,nfgtasks-1
- write (iout,*) i,ivec_displ(i),ivec_count(i),iset_displ(i),
- & iset_count(i)
- enddo
- write(iout,'(i10,a,i10,a,i10,a/a,i3,a)') n_sc_int_tot,' SC-SC ',
- & nele_int_tot,' electrostatic and ',nscp_int_tot,
- & ' SC-p interactions','were distributed among',nfgtasks,
- & ' fine-grain processors.'
- endif
-#else
- loc_start=2
- loc_end=nres-1
- ithet_start=3
- ithet_end=nres
- iphi_start=nnt+3
- iphi_end=nct
- idihconstr_start=1
- idihconstr_end=ndih_constr
- iphid_start=iphi_start
- iphid_end=iphi_end-1
- ibond_start=2
- ibond_end=nres-1
- ibondp_start=nnt
- ibondp_end=nct-1
- ivec_start=1
- ivec_end=nres-1
- iset_start=3
- iset_end=nres+1
-#endif
- return
- end
-#ifdef MPI
-c---------------------------------------------------------------------------
- subroutine int_bounds(total_ints,lower_bound,upper_bound)
- implicit real*8 (a-h,o-z)
- include 'DIMENSIONS'
- include 'mpif.h'
- include 'COMMON.SETUP'
- integer total_ints,lower_bound,upper_bound
- integer int4proc(0:max_fg_procs),sint4proc(0:max_fg_procs)
- nint=total_ints/nfgtasks
- do i=1,nfgtasks
- int4proc(i-1)=nint
- enddo
- nexcess=total_ints-nint*nfgtasks
- do i=1,nexcess
- int4proc(nfgtasks-i)=int4proc(nfgtasks-i)+1
- enddo
- lower_bound=0
- do i=0,fg_rank-1
- lower_bound=lower_bound+int4proc(i)
- enddo
- upper_bound=lower_bound+int4proc(fg_rank)
- lower_bound=lower_bound+1
- return
- end
-c---------------------------------------------------------------------------
- subroutine int_partition(int_index,lower_index,upper_index,atom,
- & at_start,at_end,first_atom,last_atom,int_gr,jat_start,jat_end,*)
- implicit real*8 (a-h,o-z)
- include 'DIMENSIONS'
- include 'COMMON.IOUNITS'
- integer int_index,lower_index,upper_index,atom,at_start,at_end,
- & first_atom,last_atom,int_gr,jat_start,jat_end
- logical lprn
- lprn=.false.
- if (lprn) write (iout,*) 'int_index=',int_index
- int_index_old=int_index
- int_index=int_index+last_atom-first_atom+1
- if (lprn)
- & write (iout,*) 'int_index=',int_index,
- & ' int_index_old',int_index_old,
- & ' lower_index=',lower_index,
- & ' upper_index=',upper_index,
- & ' atom=',atom,' first_atom=',first_atom,
- & ' last_atom=',last_atom
- if (int_index.ge.lower_index) then
- int_gr=int_gr+1
- if (at_start.eq.0) then
- at_start=atom
- jat_start=first_atom-1+lower_index-int_index_old
- else
- jat_start=first_atom
- endif
- if (lprn) write (iout,*) 'jat_start',jat_start
- if (int_index.ge.upper_index) then
- at_end=atom
- jat_end=first_atom-1+upper_index-int_index_old
- return1
- else
- jat_end=last_atom
- endif
- if (lprn) write (iout,*) 'jat_end',jat_end
- endif
- return
- end
-#endif
-c------------------------------------------------------------------------------
- subroutine hpb_partition
- implicit real*8 (a-h,o-z)
- include 'DIMENSIONS'
-#ifdef MPI
- include 'mpif.h'
-#endif
- include 'COMMON.SBRIDGE'
- include 'COMMON.IOUNITS'
- include 'COMMON.SETUP'
-#ifdef MPI
- call int_bounds(nhpb,link_start,link_end)
-cd write (*,*) 'Processor',fg_rank,' CG group',color,
-cd ' absolute rank',MyRank,
-cd & ' nhpb',nhpb,' link_start=',link_start,
-cd & ' link_end',link_end
-#else
- link_start=1
- link_end=nhpb
-#endif
- return
- end
projects / unres.git / blobdiff