X-Git-Url: http://mmka.chem.univ.gda.pl/gitweb/?a=blobdiff_plain;f=source%2Funres%2Fcontrol.F90;h=599a1080d693f269e5bb7b31d668788e2fb05a42;hb=refs%2Fheads%2FUCGM;hp=828a1997d6518284325685dfa7d2d6fd8fbf497d;hpb=0f5304c0d44e3ec4d6538de7d274c4b1a1930049;p=unres4.git diff --git a/source/unres/control.F90 b/source/unres/control.F90 index 828a199..599a108 100644 --- a/source/unres/control.F90 +++ b/source/unres/control.F90 @@ -215,6 +215,7 @@ icsa_in=40 !rc for ifc error 118 icsa_pdb=42 + irotam_end=43 #endif iscpp=25 icbase=16 @@ -249,10 +250,13 @@ ! LIPID MARTINI ilipbond=301 ilipnonbond=302 + imartprot=303 ! this parameters are between protein and martini form of lipid ! IONS iion=401 iionnucl=402 iiontran=403 ! this is parameter file for transition metals + iwaterwater=404 + iwatersc=405 #if defined(WHAM_RUN) || defined(CLUSTER) ! ! setting the mpi variables for WHAM @@ -397,8 +401,8 @@ ! !c maxfun=5000 !c maxit=2000 - maxfun=500 - maxit=200 + maxfun=1000 + maxit=1000 tolf=1.0D-2 rtolf=5.0D-4 ! @@ -520,7 +524,7 @@ my_ele_inds_vdw_nucl,my_ele_inde_vdw_nucl,ind_eleint_vdw_nucl,& ind_eleint_vdw_old_nucl,nscp_int_tot_nucl,my_scp_inds_nucl,& my_scp_inde_nucl,ind_scpint_nucl,ind_scpint_old_nucl,impishi - integer,dimension(nres,nres) :: remmat + integer(kind=1),dimension(:,:),allocatable :: remmat ! integer,dimension(5) :: nct_molec,nnt_molec !el allocate(itask_cont_from(0:nfgtasks-1)) !(0:max_fg_procs-1) !el allocate(itask_cont_to(0:nfgtasks-1)) !(0:max_fg_procs-1) @@ -528,6 +532,7 @@ !... Determine the numbers of start and end SC-SC interaction !... to deal with by current processor. !write (iout,*) '******INIT_INT_TABLE nres=',nres,' nnt=',nnt,' nct=',nct + print *,"in spliting contacts" do i=0,nfgtasks-1 itask_cont_from(i)=fg_rank itask_cont_to(i)=fg_rank @@ -535,6 +540,7 @@ lprint=energy_dec itmp=0 do i=1,5 + print *,i,nres_molec(i) if (nres_molec(i).eq.0) cycle itmp=itmp+nres_molec(i) if (itype(itmp,i).eq.ntyp1_molec(i)) then @@ -553,6 +559,7 @@ nnt_molec(i)=itmp+1 endif enddo +! if (.not.allocated(nres_molec)) print *,"WHATS WRONG" print *,"nres_molec",nres_molec(:) print *,"nnt_molec",nnt_molec(:) print *,"nct_molec",nct_molec(:) @@ -571,6 +578,7 @@ iatsc_s=0 iatsc_e=0 #endif + if(.not.allocated(ielstart_all)) then !el common /przechowalnia/ allocate(iturn3_start_all(0:nfgtasks)) allocate(iturn3_end_all(0:nfgtasks)) @@ -586,6 +594,7 @@ allocate(itask_cont_from_all(0:nfgtasks-1,0:nfgtasks-1)) allocate(itask_cont_to_all(0:nfgtasks-1,0:nfgtasks-1)) !el---------- + endif ! lprint=.false. print *,"NCT",nct_molec(1),nct do i=1,nres !el !maxres @@ -1076,11 +1085,17 @@ ilipbond_start=1+itmp ilipbond_end=nres_molec(4)-1+itmp !angles + call int_bounds(nres_molec(4)-1,ilipbond_start_tub,ilipbond_end_tub) + ilipbond_start_tub=1+itmp + ilipbond_end_tub=nres_molec(4)-1+itmp + ! call int_bounds(nres_molec(4)-2,ilipang_start,ilipang_end) ilipang_start=2+itmp ilipang_end=itmp+nres_molec(4)-1 ! create LJ LIST MAXIMUM ! Eliminate branching from list + if(.not.allocated(remmat))& + allocate(remmat(itmp+1:nres_molec(4)+itmp,itmp+1:nres_molec(4)+itmp)) remmat=0 do i=1+itmp,nres_molec(4)-1+itmp if (itype(i,4).eq.12) ibra=i @@ -1091,8 +1106,10 @@ endif enddo maxljliplist=0 + if (.not.allocated(mlipljlisti)) then allocate (mlipljlisti(nres_molec(4)*nres_molec(4)/2)) allocate (mlipljlistj(nres_molec(4)*nres_molec(4)/2)) + endif do i=1+itmp,nres_molec(4)-1+itmp do j=i+2,nres_molec(4)+itmp if ((itype(i,4).le.ntyp_molec(4)).and.(itype(j,4).le.ntyp_molec(4))& @@ -1110,8 +1127,10 @@ iliplj_end=iliplj_end ! now the electrostatic list maxelecliplist=0 + if (.not.allocated(mlipeleclisti)) then allocate (mlipeleclisti(nres_molec(4)*nres_molec(4)/2)) allocate (mlipeleclistj(nres_molec(4)*nres_molec(4)/2)) + endif do i=1+itmp,nres_molec(4)-1+itmp do j=i+2,nres_molec(4)+itmp if ((itype(i,4).le.4).and.(itype(j,4).le.4)) then @@ -1146,6 +1165,17 @@ jgrad_start(i)=i+1 jgrad_end(i)=nres enddo +! THIS SHOULD BE FIXED + itmp=0 + do i=1,4 + itmp=itmp+nres_molec(i) + enddo + call int_bounds(nres_molec(5),icatb_start,icatb_end) + icatb_start=icatb_start+itmp + icatb_end=icatb_end+itmp + + + if (lprint) then write (*,*) 'Processor:',fg_rank,' CG group',kolor,& ' absolute rank',myrank,& @@ -1289,6 +1319,7 @@ ! write (iout,*) "Loop backward iatel_e-1",iatel_e-1, ! & " iatel_e",iatel_e ! call flush(iout) +#ifndef NEWCORR nat_sent=0 do i=iatel_s,iatel_e ! write (iout,*) "i",i," ielstart",ielstart(i), @@ -1304,6 +1335,7 @@ iat_sent(nat_sent)=i endif enddo +#endif if (lprint) then write (iout,*)"After longrange ntask_cont_from",ntask_cont_from,& " ntask_cont_to",ntask_cont_to @@ -1312,12 +1344,14 @@ write (iout,*) "itask_cont_to",& (itask_cont_to(i),i=1,ntask_cont_to) call flush(iout) +#ifndef NEWCORR write (iout,*) "iint_sent" do i=1,nat_sent ii=iat_sent(i) write (iout,'(20i4)') ii,(j,(iint_sent(k,j,i),k=1,4),& j=ielstart(ii),ielend(ii)) enddo +#endif write (iout,*) "iturn3_sent iturn3_start",iturn3_start,& " iturn3_end",iturn3_end write (iout,'(20i4)') (i,(iturn3_sent(j,i),j=1,4),& @@ -1411,6 +1445,7 @@ itask_cont_from(0),CONT_FROM_GROUP,IERR) call MPI_Group_incl(fg_group,ntask_cont_to+1,itask_cont_to(0),& CONT_TO_GROUP,IERR) +#ifndef NEWCORR do i=1,nat_sent ii=iat_sent(i) iaux=4*(ielend(ii)-ielstart(ii)+1) @@ -1421,6 +1456,7 @@ ! write (iout,*) "Ranks translated i=",i ! call flush(iout) enddo +#endif iaux=4*(iturn3_end-iturn3_start+1) if (iaux.lt.0) iaux=0 call MPI_Group_translate_ranks(fg_group,iaux,& @@ -1432,6 +1468,8 @@ iturn4_sent(1,iturn4_start),CONT_TO_GROUP,& iturn4_sent_local(1,iturn4_start),IERR) if (lprint) then +#ifndef NEWCORR + write (iout,*) "iint_sent_local" do i=1,nat_sent ii=iat_sent(i) @@ -1439,6 +1477,7 @@ j=ielstart(ii),ielend(ii)) call flush(iout) enddo +#endif if (iturn3_end.gt.0) then write (iout,*) "iturn3_sent_local iturn3_start",iturn3_start,& " iturn3_end",iturn3_end @@ -2478,5 +2517,48 @@ end subroutine print_detailed_timing #endif !----------------------------------------------------------------------------- + subroutine homology_partition + implicit none +! include 'DIMENSIONS' +!#ifdef MPI +! include 'mpif.h' +!#endif +! include 'COMMON.SBRIDGE' +! include 'COMMON.IOUNITS' +! include 'COMMON.SETUP' +! include 'COMMON.CONTROL' +! include 'COMMON.INTERACT' +! include 'COMMON.HOMOLOGY' +!d write(iout,*)"homology_partition: lim_odl=",lim_odl, +!d & " lim_dih",lim_dih +#ifdef MPI + if (me.eq.king .or. .not. out1file) write (iout,*) "MPI" + call int_bounds(lim_odl,link_start_homo,link_end_homo) + call int_bounds(lim_dih,idihconstr_start_homo, & + idihconstr_end_homo) + idihconstr_start_homo=idihconstr_start_homo+nnt-1+3 + idihconstr_end_homo=idihconstr_end_homo+nnt-1+3 + if (me.eq.king .or. .not. out1file)& + write (iout,*) 'Processor',fg_rank,' CG group',kolor,& + ' absolute rank',MyRank,& + ' lim_odl',lim_odl,' link_start=',link_start_homo,& + ' link_end',link_end_homo,' lim_dih',lim_dih,& + ' idihconstr_start_homo',idihconstr_start_homo,& + ' idihconstr_end_homo',idihconstr_end_homo +#else + write (iout,*) "Not MPI" + link_start_homo=1 + link_end_homo=lim_odl + idihconstr_start_homo=nnt+3 + idihconstr_end_homo=lim_dih+nnt-1+3 + write (iout,*) & + ' lim_odl',lim_odl,' link_start=',link_start_homo, & + ' link_end',link_end_homo,' lim_dih',lim_dih,& + ' idihconstr_start_homo',idihconstr_start_homo,& + ' idihconstr_end_homo',idihconstr_end_homo +#endif + return + end subroutine homology_partition + !----------------------------------------------------------------------------- end module control