Problems with B3LYP-D3 frequency calculation

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Clicked A Few Times
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Posts 5
Dear NWChem developers:
I am trying to run a B3LYP-D3/6-31+G* frequency calculation using NWChem 6.1. However, the calculation fails at the following stage:

                                NWChem CPHF Module
                                ------------------


  scftype          =     RHF 
  nclosed          =       56
  nopen            =        0
  variables        =    11984
  # of vectors     =       87
  tolerance        = 0.10D-03
  level shift      = 0.00D+00
  max iterations   =       50
  max subspace     =      870

 SCF residual:   1.99250273689487209E-005


Iterative solution of linear equations
  No. of variables    11984
  No. of equations       87
  Maximum subspace      870
        Iterations       50
       Convergence  1.0D-04
        Start time   9400.8


   iter   nsub   residual    time
   ----  ------  --------  ---------
  ga_create_atom_blocked: gdens1
 ------------------------------------------------------------------------
 ga_create_atom_blocked: ga_create_irreg       270
 ------------------------------------------------------------------------
 ------------------------------------------------------------------------
  current input line : 
    47: task dft freq
 ------------------------------------------------------------------------
 ------------------------------------------------------------------------
 ------------------------------------------------------------------------
 For more information see the NWChem manual at http://www.nwchem-sw.org/index.php/NWChem_Documentation


 For further details see manual section:                                                                                                                                                                                                                                                                
0:0:ga_create_atom_blocked: ga_create_irreg:: 27Last System Error Message from Task 0:: Numerical result out of range
application called MPI_Abort(comm=0x84000007, 270) - process 0
Last System Error Message from Task 1:: Numerical result out of range
application called MPI_Abort(comm=0x84000004, 270) - process 1
0
(rank:0 hostname:heim pid:10431):ARMCI DASSERT fail. ../../ga-5-1/armci/src/common/armci.c:ARMCI_Error():208 cond:0
 ga_create_atom_blocked: ga_create_irreg       270
 ------------------------------------------------------------------------
 ------------------------------------------------------------------------
  current input line : 
     0: 
 ------------------------------------------------------------------------
 ------------------------------------------------------------------------
 ------------------------------------------------------------------------
 For more information see the NWChem manual at http://www.nwchem-sw.org/index.php/NWChem_Documentation


My input file is as follows:

scratch_dir /scr/stigrs
title "OP1"
charge 0
geometry units angstroms 
 P    -0.38173424    -1.73592223    -0.16776375
 O    -1.61296168    -2.53367124    -0.23213751
 O     0.74759420    -2.32547072     0.81238826
 C     0.85416943    -3.74210448     0.95267626
 F     0.40396494    -1.78686291    -1.56999075
 N    -0.51221405    -0.16831434     0.19155551
 C     0.42559646     0.73518493     0.15370000
 C     1.83032782     0.44293542    -0.29536005
 N     0.10165908     1.98429042     0.53396759
 C     0.98298121     3.13145831     0.35684474
 C    -1.26560318     2.23629211     0.98595990
 C    -2.22438537     2.51054836    -0.15887181
 C     1.18602343     3.53702715    -1.09458028
 H    -0.13204699    -4.18407067     1.09769949
 H     1.47932041    -3.91933397     1.82553751
 H     1.32547120    -4.17552655     0.06796393
 H     2.54696917     1.22115888    -0.04576492
 H     1.83379366     0.29005592    -1.37636062
 H     2.15142727    -0.49380486     0.16018870
 H    -1.22780458     3.07907715     1.67903524
 H    -1.59248711     1.35548787     1.53607705
 H    -1.95398834     3.41767250    -0.70380127
 H    -3.23898511     2.63841980     0.22479122
 H    -2.22423481     1.66482094    -0.84776136
 H     1.82648873     4.42036694    -1.15099466
 H     0.23370214     3.77308469    -1.57093964
 H     1.65992567     2.73955847    -1.66873904
 H     1.94334996     2.94077991     0.84188781
 H     0.52885129     3.95642992     0.90616088
end
basis spherical
 * library 6-31+G*
end
dft
 xc b3lyp
 disp vdw 3
 convergence energy 1d-8
end
hessian
 thresh 1d-8
end
title "B3LYP-D3/6-31+G* frequency calculation"
task dft freq


Thank you for any feedback.

Forum Vet
Threads 9
Posts 1516
Increase global memory
Stigrs,
You are running out of global memory. Please add the following line to the beginning of
your input file:

memory stack 600 mb heap 200 mb global 800 mb

Edo

Clicked A Few Times
Threads 2
Posts 5
Thank you. It worked!


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