Hello,
I'm trying to run a dft calculation for a system of ~10,000 atoms, but have had problems with getting a working executable.
I have done the following to the source code:
1. $NWCHEM_TOP/src/util/nwc_const.fh at the line
Changed (~line 34):
- Maximum number of QM atoms
integer nw_max_atom
parameter (nw_max_atom =3000)
TO
- Maximum number of QM atoms
integer nw_max_atom
parameter (nw_max_atom =15000)
Changed (~line 94):
- Maximum number of shells on a QM system
- ...................................(must be <= nw_max_atom_shells*nw_max_atom)
integer nw_max_shells
parameter (nw_max_shells = 10000)
TO
- Maximum number of shells on a QM system
- ...................................(must be <= nw_max_atom_shells*nw_max_atom)
integer nw_max_shells
parameter (nw_max_shells = 50000)
Changed (~line 104):
- Maximum number of basis functions on a QM system
- ...................................(must be <= nw_max_atom_nbf*nw_max_atom)
integer nw_max_nbf
parameter (nw_max_nbf = 10000)
TO
- Maximum number of basis functions on a QM system
- ...................................(must be <= nw_max_atom_nbf*nw_max_atom)
integer nw_max_nbf
parameter (nw_max_nbf = 50000)
2. $NWCHEM_TOP/src/nwdft/include/cdft.fh
Changed (~line 108):
(MXqshells=90001,MXrad=999)
TO
(MXqshells=500000,MXrad=2000)
3. $NWCHEM_TOP/src/NWints/texas/texas_face.F
Changed (~line 521):
parameter(mxsh= 390 000)
TO
parameter(mxsh= 450 000)
Right now the code seems to run for ~5,000 atoms but the application is terminated with the exit string: Hangup after printing the screening tolerance information.
For ~10,000 atoms, I get the error: "int1e: dupl failed 0"
If anyone has any suggestions of what to do to get this to work please let me know.
Thank you
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