Re: [cclib-users] read the log file after HESSIAN calculation by GAMESS

[Karol M. L. <kar...@gm...>]

Hi Chengju,

Could you make the log file available?

We need it to test the fix, and we need your consent to redistribute
it with our regression suite.

If you provide us with the file, there is a good chance the
problem will be fixed.

Best,
Karol

On Dec 16 2011, Chengju Wang wrote:
> *Hi, everyone.*
> *
> *
> *I'm new to cclib. I just found a 'problem' with cclib. *
> *
> *
> *After run this n_water.inp*
> 
> *!   File created by MacMolPlt 7.4.2*
> * $CONTRL SCFTYP=RHF RUNTYP=HESSIAN MAXIT=60 MULT=1 $END*
> * $SYSTEM TIMLIM=525600 MWORDS=9000 $END*
> * $BASIS GBASIS=N31 NGAUSS=6 NDFUNC=1 $END*
> * $SCF DIRSCF=.TRUE. $END*
> * $STATPT OPTTOL=0.0001 NSTEP=2000 HSSEND=.t. PROJCT=.FALSE. $END*
> * $FORCE METHOD=ANALYTIC VIBANL=.TRUE. $END*
> * $DATA*
> *Test run of H2O*
> *CNV 2*
> *
> *
> *O     8.0     0.00000     0.00000     0.00000*
> *H     1.0    -0.75800     0.00000     0.54500*
> * $END*
> 
> *I tried to open the log file using GaussSum, I got this message"cclib has
> problems parsing n_water.log. If you .....".*
> *
> *
> *Then I go to Python to call cclib directly, I got this*
> *
> *
> *>>> from cclib.parser import ccopen*
> *>>> p=ccopen("n_water.log")*
> *>>> date=p.parse()*
> *[GAMESS n_water.log INFO] Creating attribute atomcoords[]*
> *[GAMESS n_water.log INFO] Creating attribute atomnos[]*
> *[GAMESS n_water.log INFO] Creating attribute gbasis[]*
> *[GAMESS n_water.log INFO] Creating attribute nbasis: 19*
> *[GAMESS n_water.log INFO] Creating attribute charge: 0*
> *[GAMESS n_water.log INFO] Creating attribute mult: 1*
> *[GAMESS n_water.log INFO] Creating attribute homos[]*
> *[GAMESS n_water.log INFO] Creating attribute natom: 3*
> *[GAMESS n_water.log INFO] Creating attribute scftargets[]*
> *[GAMESS n_water.log INFO] Creating attribute scfvalues[]*
> *[GAMESS n_water.log INFO] Creating attribute scfenergies[]*
> *[GAMESS n_water.log INFO] Creating attribute moenergies[]*
> *[GAMESS n_water.log INFO] Creating attribute mosyms[]*
> *[GAMESS n_water.log INFO] Creating attribute nmo: 19*
> *[GAMESS n_water.log INFO] Creating attribute mocoeffs[]*
> *[GAMESS n_water.log INFO] Creating attribute atombasis[]*
> *[GAMESS n_water.log INFO] Creating attribute aonames[]*
> *[GAMESS n_water.log INFO] Creating attribute vibfreqs[]*
> *[GAMESS n_water.log INFO] Creating attribute vibirs[]*
> *[GAMESS n_water.log INFO] Creating attribute vibdisps[]*
> *[GAMESS n_water.log WARNING] This is not a stationary point on the
> molecularPES.*
> * The vibrational analysis is not valid.*
> *Traceback (most recent call last):*
> *  File "<stdin>", line 1, in ?*
> *  File "/usr/lib/python2.4/site-packages/cclib/parser/logfileparser.py",
> line 22*
> *1, in parse*
> *    self.extract(inputfile, line)*
> *  File "/usr/lib/python2.4/site-packages/cclib/parser/gamessparser.py",
> line 528*
> *, in extract*
> *    newfreq.append(float(x))*
> *ValueError: invalid literal for float(): MASSES*
> 
> *Thank you for your suggestion to read my log file w/ cclib.*
> *
> *
> *Best and happy holidays!*
> *
> *
> *Frank*

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-- 
written by Karol M. Langner
Sat Dec 17 20:48:58 CET 2011