block data
- implicit real*8 (a-h,o-z)
+ implicit none
include 'DIMENSIONS'
include 'COMMON.MCM'
- include 'COMMON.MD'
+#ifdef LANG0
+#ifdef FIVEDIAG
+ include 'COMMON.LANGEVIN.lang0.5diag'
+#else
+ include 'COMMON.LANGEVIN.lang0'
+#endif
+#else
+ include 'COMMON.LANGEVIN'
+#endif
data MovTypID
& /'pool','chain regrow','multi-bond','phi','theta','side chain',
& 'total'/
C
C Define constants and zero out tables.
C
- implicit real*8 (a-h,o-z)
+ implicit none
include 'DIMENSIONS'
#ifdef MPI
include 'mpif.h'
include 'COMMON.MINIM'
include 'COMMON.DERIV'
include 'COMMON.SPLITELE'
+ include 'COMMON.VAR'
c Common blocks from the diagonalization routines
+ integer IR,IW,IP,IJK,IPK,IDAF,NAV,IODA,KDIAG,ICORFL,IXDR
+ integer i,idumm,j,k,l,ichir1,ichir2,iblock,m
+ double precision rr
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.
+ mask_theta=1
+ mask_phi=1
+ mask_side=1
#ifndef ISNAN
c NaNQ initialization
i=-1
C lipidic environment if lipid is implicite
C DNA input files for parameters range 80-99
-C Suger input files for parameters range 100-119
+C Sugar input files for parameters range 100-119
C All-atom input files for parameters range 120-149
C
C Set default weights of the energy terms.
C
- wlong=1.0D0
+ wsc=1.0D0
welec=1.0D0
wtor =1.0D0
wang =1.0D0
C
c maxfun=5000
c maxit=2000
- maxfun=500
- maxit=200
+ maxfun=1000
+ maxmin=500
tolf=1.0D-2
rtolf=5.0D-4
C
C
nfl=0
icg=1
+ sideonly=.false.
C
C Initialize constants used to split the energy into long- and short-range
C components
end
c-------------------------------------------------------------------------
block data nazwy
- implicit real*8 (a-h,o-z)
+ implicit none
include 'DIMENSIONS'
include 'COMMON.NAMES'
include 'COMMON.FFIELD'
end
c---------------------------------------------------------------------------
subroutine init_int_table
- implicit real*8 (a-h,o-z)
+ implicit none
include 'DIMENSIONS'
#ifdef MPI
include 'mpif.h'
+ integer ierr,ierror
integer blocklengths(15),displs(15)
#endif
include 'COMMON.CONTROL'
+ include 'COMMON.SAXS'
include 'COMMON.SETUP'
include 'COMMON.CHAIN'
include 'COMMON.INTERACT'
include 'COMMON.TORCNSTR'
include 'COMMON.IOUNITS'
include 'COMMON.DERIV'
- include 'COMMON.CONTACTS'
+ include 'COMMON.CORRMAT'
+ integer iturn3_start_all,iturn3_end_all,iturn4_start_all,
+ & iturn4_end_all,iatel_s_all,
+ & iatel_e_all,ielstart_all,ielend_all,ntask_cont_from_all,
+ & itask_cont_from_all,ntask_cont_to_all,itask_cont_to_all,
+ & n_sc_int_tot,my_sc_inds,my_sc_inde,ind_sctint,ind_scint_old
common /przechowalnia/ iturn3_start_all(0:max_fg_procs),
& iturn3_end_all(0:max_fg_procs),iturn4_start_all(0:max_fg_procs),
& iturn4_end_all(0:max_fg_procs),iatel_s_all(0:max_fg_procs),
& itask_cont_to_all(0:max_fg_procs-1,0:max_fg_procs-1)
integer FG_GROUP,CONT_FROM_GROUP,CONT_TO_GROUP
logical scheck,lprint,flag
+ integer i,j,k,ii,jj,iint,npept,nele_int_tot,ind_eleint,ind_scint,
+ & my_ele_inds,my_ele_inde,ind_eleint_old,nele_int_tot_vdw,
+ & my_ele_inds_vdw,my_ele_inde_vdw,ind_eleint_vdw,ijunk,
+ & ind_eleint_vdw_old,nscp_int_tot,my_scp_inds,my_scp_inde,
+ & ind_scpint,ind_scpint_old,nsumgrad,nlen,ngrad_start,ngrad_end,
+ & iaux,ind_typ,ncheck_from,ncheck_to,ichunk
#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.
+#ifdef FOURBODY
do i=0,nfgtasks-1
itask_cont_from(i)=fg_rank
itask_cont_to(i)=fg_rank
enddo
+#endif
lprint=energy_dec
if (lprint)
&write (iout,*) 'INIT_INT_TABLE nres=',nres,' nnt=',nnt,' nct=',nct
enddo
call flush(iout)
endif
+#ifdef FOURBODY
ntask_cont_from=0
ntask_cont_to=0
itask_cont_from(0)=fg_rank
call MPI_Group_free(fg_group,ierr)
call MPI_Group_free(cont_from_group,ierr)
call MPI_Group_free(cont_to_group,ierr)
+#endif
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,
end
c---------------------------------------------------------------------------
subroutine int_bounds(total_ints,lower_bound,upper_bound)
- implicit real*8 (a-h,o-z)
+ implicit none
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)
+ integer i,nint,nexcess
nint=total_ints/nfgtasks
do i=1,nfgtasks
int4proc(i-1)=nint
end
c---------------------------------------------------------------------------
subroutine int_bounds1(total_ints,lower_bound,upper_bound)
- implicit real*8 (a-h,o-z)
+ implicit none
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)
+ integer i,nint,nexcess
nint=total_ints/nfgtasks1
do i=1,nfgtasks1
int4proc(i-1)=nint
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)
+ implicit none
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
+ & first_atom,last_atom,int_gr,jat_start,jat_end,int_index_old
logical lprn
lprn=.false.
if (lprn) write (iout,*) 'int_index=',int_index
#endif
c------------------------------------------------------------------------------
subroutine hpb_partition
- implicit real*8 (a-h,o-z)
+ implicit none
include 'DIMENSIONS'
#ifdef MPI
include 'mpif.h'
end
c------------------------------------------------------------------------------
subroutine homology_partition
- implicit real*8 (a-h,o-z)
+ implicit none
include 'DIMENSIONS'
#ifdef MPI
include 'mpif.h'
include 'COMMON.IOUNITS'
include 'COMMON.SETUP'
include 'COMMON.CONTROL'
- include 'COMMON.MD'
include 'COMMON.INTERACT'
+ include 'COMMON.HOMOLOGY'
cd write(iout,*)"homology_partition: lim_odl=",lim_odl,
cd & " lim_dih",lim_dih
#ifdef MPI
end
c------------------------------------------------------------------------------
subroutine NMRpeak_partition
- implicit real*8 (a-h,o-z)
+ implicit none
include 'DIMENSIONS'
#ifdef MPI
include 'mpif.h'
projects / unres.git / blobdiff