NWChem for Large systems


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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