28 February 2013

347. Minor ECCE oddity when pasting basis sets from BSE: lines longer than 254 chars wreak havoc

Using lines longer than 254 chars when editing nwchem input in ECCE leads to the rest of the input being dropped.

I discovered this when pasting basis sets from bse.pnl.gov. If you paste something which has a line longer than 254 chars, such as the one starting with # H He and ending with valence below (345 chars), everything that comes after that line will be dropped.
# Def2-SVP EMSL Basis Set Exchange Library 2/27/13 8:08 PM # Elements References # -------- ---------- # H He Li Be B C N O F Ne Na Mg Al Si P S Cl Ar K Ca Sc Ti V Cr Mn Fe Co Ni Cu Zn Ga Ge As Se Br Kr Rb Sr Y Zr Nb Mo Tc Ru Rh Pd Ag Cd In Sn Sb Te I Xe Cs Ba La Hf Ta W Re Os Ir Pt Au Hg Tl Pb Bi Po At Rn : F. Weigend and R. Ahlrichs, Phys. Chem. Chem. Phys., Balanced basis sets of split valence, triple zeta valence and quadruple zeta valence # quality for H to Rn: Design and assessment of accuracy 7, 3297 (2005). # BASIS "ao basis" PRINT #BASIS SET: (4s,1p) -> [2s,1p] H S 13.0107010 0.19682158E-01 1.9622572 0.13796524 0.44453796 0.47831935 H S 0.12194962 1.0000000 H P 0.8000000 1.0000000 #BASIS SET: (7s,4p,1d) -> [3s,2p,1d] O S 2266.1767785 -0.53431809926E-02 340.87010191 -0.39890039230E-01 77.363135167 -0.17853911985 21.479644940 -0.46427684959 6.6589433124 -0.44309745172 O S 0.80975975668 1.0000000 O S 0.25530772234 1.0000000 [..]

To reproduce, set up a calculation. In the editor, click on 'Final Edit'. Now paste your basis set. Save and exit (it's vi/m, so that means using :wq). 

Everything seems to be fine

Now, either select the job and hit Ctrl+I to see the input, or open the editor and click on 'Final Edit' again.

Nothing below the line immediately preceding the long line will be saved. It's not a visualisation issue either -- if you launch the job and do ctrl+o to see what NWChem received as input, it mirrors what you see as input.

Pasting anything other than that overly long line works fine.




A more artificial example would be to try to save this
a
b
abcdefghijklmnopqrstuvxyzabcdefghijklmnopqrstuvxyzabcdefghijklmnopqrstuvxyzabcdefghijklmnopqrstuvxyzabcdefghijklmnopqrstuvxyzabcdefghijklmnopqrstuvxyzabcdefghijklmnopqrstuvxyzabcdefghijklmnopqrstuvxyzabcdefghijklmnopqrstuvxyzabcdefghijklmnopqrstuvxyz1234
d
e

which works, vs this:
a
b
abcdefghijklmnopqrstuvxyzabcdefghijklmnopqrstuvxyzabcdefghijklmnopqrstuvxyzabcdefghijklmnopqrstuvxyzabcdefghijklmnopqrstuvxyzabcdefghijklmnopqrstuvxyzabcdefghijklmnopqrstuvxyzabcdefghijklmnopqrstuvxyzabcdefghijklmnopqrstuvxyzabcdefghijklmnopqrstuvxyz12345
d
e

which doesn't. There's a difference of one character.

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