icsa_in=40
crc for ifc error 118
icsa_pdb=42
+ itorkcc=43
+ ithetkcc=44
+ itube=45
+C Lipidic input file for parameters range 60-79
+ iliptranpar=60
+C input file for transfer sidechain and peptide group inside the
+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 All-atom input files for parameters range 120-149
C
C Set default weights of the energy terms.
C
enddo
do i=1,ntyp
do j=1,ntyp
- aa(i,j)=0.0D0
- bb(i,j)=0.0D0
+ aa_aq(i,j)=0.0D0
+ bb_aq(i,j)=0.0D0
+ aa_lip(i,j)=0.0D0
+ bb_lip(i,j)=0.0D0
augm(i,j)=0.0D0
sigma(i,j)=0.0D0
r0(i,j)=0.0D0
jhpb(i)=0
enddo
C Initialize correlation arrays
- do i=-maxtor,maxtor
+ do i=1,maxres
do k=1,2
b1(k,i)=0.0
b2(k,i)=0.0
b1tilde(k,i)=0.0
c b2tilde(k,i)=0.0
do j=1,2
+C CC(j,k,i)=0.0
+C Ctilde(j,k,i)=0.0
+C DD(j,k,i)=0.0
+C Dtilde(j,k,i)=0.0
+ EE(j,k,i)=0.0
+ enddo
+ enddo
+ enddo
+ do i=-maxtor,maxtor
+ do k=1,2
+ do j=1,2
CC(j,k,i)=0.0
Ctilde(j,k,i)=0.0
DD(j,k,i)=0.0
Dtilde(j,k,i)=0.0
- EE(j,k,i)=0.0
enddo
- enddo
+ enddo
enddo
C
C Initialize timing.
& "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"/
+ & "ESTR ","EVDW2_14 ","UCONST ", " ","ESCCOR",
+ & "ELIPTRAN", "EAFM", "ETHETCNSTR", " "/
data wname /
& "WSC","WSCP","WELEC","WCORR","WCORR5","WCORR6","WEL_LOC",
& "WTURN3","WTURN4","WTURN6","WANG","WSCLOC","WTOR","WTORD",
- & "WSTRAIN","WVDWPP","WBOND","SCAL14"," "," ","WSCCOR"/
+ & "WSTRAIN","WVDWPP","WBOND","SCAL14"," "," ","WSCCOR",
+ & "WLT", "WAFM", "WTHETCNSR", " "/
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/
+ & 21,0,22,23,24,25/
end
c---------------------------------------------------------------------------
subroutine init_int_table
itask_cont_from(i)=fg_rank
itask_cont_to(i)=fg_rank
enddo
- lprint=.false.
+ lprint=energy_dec
if (lprint)
&write (iout,*) 'INIT_INT_TABLE nres=',nres,' nnt=',nnt,' nct=',nct
n_sc_int_tot=(nct-nnt+1)*(nct-nnt)/2-nss
iatsc_s=nnt
iatsc_e=nct-1
#endif
+ if (iatsc_s.eq.0) iatsc_s=1
#ifdef MPI
if (lprint) write (*,*) 'Processor',fg_rank,' CG Group',kolor,
& ' absolute rank',myrank,' iatsc_s=',iatsc_s,' iatsc_e=',iatsc_e
endif
enddo ! i
#endif
+ if (iatscp_s.eq.0) iatscp_s=1
if (lprint) then
write (iout,'(a)') 'SC-p interaction array:'
do i=iatscp_s,iatscp_e
call int_bounds(nct-nnt,ibondp_start,ibondp_end)
ibondp_start=ibondp_start+nnt
ibondp_end=ibondp_end+nnt
+ call int_bounds(nres,ilip_start,ilip_end)
+ ilip_start=ilip_start
+ ilip_end=ilip_end
+ call int_bounds(nres-1,itube_start,itube_end)
+ itube_start=itube_start
+ itube_end=itube_end
call int_bounds1(nres-1,ivec_start,ivec_end)
c print *,"Processor",myrank,fg_rank,fg_rank1,
c & " ivec_start",ivec_start," ivec_end",ivec_end
else
call int_bounds(ndih_constr,idihconstr_start,idihconstr_end)
endif
+ if (ntheta_constr.eq.0) then
+ ithetaconstr_start=1
+ ithetaconstr_end=0
+ else
+ call int_bounds
+ & (ntheta_constr,ithetaconstr_start,ithetaconstr_end)
+ endif
c nsumgrad=(nres-nnt)*(nres-nnt+1)/2
c nlen=nres-nnt+1
nsumgrad=(nres-nnt)*(nres-nnt+1)/2
& ' ivec_start',ivec_start,' ivec_end',ivec_end,
& ' iset_start',iset_start,' iset_end',iset_end,
& ' idihconstr_start',idihconstr_start,' idihconstr_end',
- & idihconstr_end
+ & idihconstr_end,
+ & ' ithetaconstr_start',ithetaconstr_start,' ithetaconstr_end',
+ & ithetaconstr_end
+
write (*,*) 'Processor:',fg_rank,myrank,' igrad_start',
& igrad_start,' igrad_end',igrad_end,' ngrad_start',ngrad_start,
& ' ngrad_end',ngrad_end
iaux=iphi1_end-iphi1_start+1
call MPI_Allgather(iaux,1,MPI_INTEGER,iphi1_count(0),1,
& MPI_INTEGER,FG_COMM,IERROR)
- do i=0,maxprocs-1
+ do i=0,max_fg_procs-1
do j=1,maxres
ielstart_all(j,i)=0
ielend_all(j,i)=0
call MPI_Group_free(cont_to_group,ierr)
call MPI_Type_contiguous(3,MPI_DOUBLE_PRECISION,MPI_UYZ,IERROR)
call MPI_Type_commit(MPI_UYZ,IERROR)
+ call MPI_Type_contiguous(maxcontsshi,MPI_INTEGER,MPI_I50,IERROR)
+ call MPI_Type_commit(MPI_I50,IERROR)
call MPI_Type_contiguous(18,MPI_DOUBLE_PRECISION,MPI_UYZGRAD,
& IERROR)
call MPI_Type_commit(MPI_UYZGRAD,IERROR)
+ impishi=maxcontsshi*3
+ call MPI_Type_contiguous(impishi,MPI_DOUBLE_PRECISION,
+ & MPI_SHI,IERROR)
+ call MPI_Type_commit(MPI_SHI,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)
iphi1_end=nres
idihconstr_start=1
idihconstr_end=ndih_constr
+ ithetaconstr_start=1
+ ithetaconstr_end=ntheta_constr
iphid_start=iphi_start
iphid_end=iphi_end-1
itau_start=4
ibond_start=2
ibond_end=nres-1
ibondp_start=nnt
- ibondp_end=nct-1
+C ibondp_end=nct-1
+ ibondp_end=nct
ivec_start=1
ivec_end=nres-1
iset_start=3
iset_end=nres+1
iint_start=2
iint_end=nres-1
+ ilip_start=1
+ ilip_end=nres
+ itube_start=1
+ itube_end=nres
+
#endif
return
end