I/O error for NWCHEM

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Just Got Here
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Posts 1
Hello,

  I am running NWCHEM 6.5 on Constance. Recently it always shows I/O errors, but I am sure that I have enough disk space. 

  grid_file_close: eaf_close failed                   0
------------------------------------------------------------------------
------------------------------------------------------------------------
current input line :
0:
------------------------------------------------------------------------
------------------------------------------------------------------------
An error occured while trying to read or write to disk space
-------------------------------------------------------------

  Here is the input file

start te
echo
memory 1000 mb
title "te"
charge 0
geometry units angstroms print xyz autosym
C                    -0.41541621     3.13562703    -0.56819013
C 0.35561141 2.21095730 0.38369301
O 1.15322010 1.39625690 -0.35759848
C 1.94495100 0.45063106 0.36042075
C 1.69237362 -0.97881643 -0.12164249
C 0.34251301 -1.66437100 0.27274886
C -0.84304831 -1.48567302 -0.71550112
C -2.23295180 -1.83207755 -0.14626239
F 0.46662452 3.90138344 -1.25554523
F -1.21771309 3.94094605 0.17031991
F 1.08027753 2.94020764 1.27519479
F -0.54599876 1.49787127 1.12047360
F 2.67966437 -1.72717341 0.45196476
F 1.83363674 -1.05525469 -1.47167762
F 0.56422753 -2.99561582 0.37325556
F -0.02532048 -1.20140692 1.49859263
F -0.62712055 -2.29382434 -1.78356242
F -0.02532048 -1.20140692 1.49859263
F -0.62712055 -2.29382434 -1.78356242
F -0.90729465 -0.20175760 -1.16061127
F -2.18947669 -3.04286554 0.46136985
F -2.60713019 -0.89160391 0.75235626
H -1.02073361 2.55167303 -1.26694566
H 1.77504878 0.50639897 1.43606509
H 2.99675878 0.66048000 0.14931541
H -2.95768906 -1.86196152 -0.96767525
end
basis
  • library 6-311++g**
end

cosmo
dielec 6.2
lineq 0
end

driver
xyz test
end

dft
xc b3lyp
noio
direct
iterations 500
mulliken
print "mulliken ao"
end

task dft energy

Thanks in advance.

Forum Vet
Threads 10
Posts 1624
This is not the best way to address problem for running on Constance.
The support email address for Constance is RC-Support@pnnl.gov


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