icsa_in=40
!rc for ifc error 118
icsa_pdb=42
+ irotam_end=43
#endif
iscpp=25
icbase=16
! 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
!
!c maxfun=5000
!c maxit=2000
- maxfun=500
- maxit=200
+ maxfun=1000
+ maxit=1000
tolf=1.0D-2
rtolf=5.0D-4
!
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)
!... 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
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
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(:)
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))
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
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
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))&
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
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,&
! 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),
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
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),&
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)
! 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,&
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)
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
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
projects / unres4.git / blobdiff