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
& "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
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
call int_bounds(ndih_constr,idihconstr_start,idihconstr_end)
endif
if (ntheta_constr.eq.0) then
- idihconstr_start=1
- idihconstr_end=0
+ ithetaconstr_start=1
+ ithetaconstr_end=0
else
call int_bounds
& (ntheta_constr,ithetaconstr_start,ithetaconstr_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)
iint_end=nres-1
ilip_start=1
ilip_end=nres
+ itube_start=1
+ itube_end=nres
+
#endif
return
end