NWChem 6.6 for BlueGene/Q

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Okay, removing --enable-i4 and unsetting USE_I4FLAGS appears to fix the previous error. However, with a test input file:
 start nw-test-bgq
 scratch_dir /gpfs/u/scratch/QSFC/QSFCbcjm
 
 geometry noautosym
   H   0.0000  0.0000  -0.5000
   H   0.0000  0.0000   0.5000
 end
 
 basis spherical
   H  library  "aug-cc-pvtz"
 end
 
 dft
   xc m11
   grid xfine
   maxiter 100
 end
 title "H2 geometry optimization, aug-cc-pvtz"
 task dft optimize

I get the following error:
       Screening Tolerance Information
       -------------------------------
           Density screening/tol_rho: 1.00D-10
           AO Gaussian exp screening on grid/accAOfunc:  14
           CD Gaussian exp screening on grid/accCDfunc:  20
           XC Gaussian exp screening on grid/accXCfunc:  20
           Schwarz screening/accCoul: 1.00D-08 

  
       Superposition of Atomic Density Guess
       -------------------------------------
  
  Sum of atomic energies:          -0.99964326
  Negative value orthog:  -0.134681141935900293E+273
  Negative value orthog:  -0.134681141935900293E+273
  Negative value orthog:  -0.134681141935900293E+273
  Negative value orthog:  -0.134681141935900293E+273
  Negative value orthog:  -0.134681141935900293E+273
  Negative value orthog:  -0.134681141935900293E+273
  ------------------------------------------------------------------------
  ga_orthog: negative                   1

Do you have any insight regarding this error?
Edited On 7:56:22 AM PDT - Thu, Jul 28th 2016 by Buchwj


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