From NWChem
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Just Got Here
Threads 2
Posts 2
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| 12:44:25 PM PDT - Wed, Aug 21st 2019 |
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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
------------------------------------------------------------------------
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current input line :
0:
------------------------------------------------------------------------
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An error occured while trying to read or write to disk space
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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
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.
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