driver cart pmat error for geometry optimization of large system


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I am attempting a geometry optimization of a slab consisting of 170 gold atoms. Towards the beginning of the run, I get the following error:

                           NWChem Geometry Optimization
                           ----------------------------




                  geometry optimization for a 170-atom gold slab


 maximum gradient threshold         (gmax) =   0.004500
 rms gradient threshold             (grms) =   0.003000
 maximum cartesian step threshold   (xmax) =   0.018000
 rms cartesian step threshold       (xrms) =   0.012000
 fixed trust radius                (trust) =   0.300000
 maximum step size to saddle      (sadstp) =   0.100000
 energy precision                  (eprec) =   5.0D-06
 maximum number of steps          (nptopt) =  100
 initial hessian option           (inhess) =    0
 line search option               (linopt) =    0
 hessian update option            (modupd) =    1
 saddle point option              (modsad) =    0
 initial eigen-mode to follow     (moddir) =    0
 initial variable to follow       (vardir) =    0
 follow first negative mode     (firstneg) =    T
 apply conjugacy                    (opcg) =    F
 source of zmatrix                         =


          -------------------
          Energy Minimization
          -------------------

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 driver_cart_pmat: memory for pmat            37454400
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  current input line :
   268: task dft optimize
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 There is an error related to the specified geometry
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 For more information see the NWChem manual at http://nwchemgit.github.io/index.php/NWChem_Documentation


Any information on this error and how to resolve it would be greatly appreciated.

Forum Regular
You ran out of memory trying to allocate an array. In this particular case, you need more stack/heap memory (https://github.com/nwchemgit/nwchem/wiki/Memory).


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