GreenGroup/RMG-Java — Issue #243: NullPointerException at jing.chem.QMTP.getQMDataWithCClib(QMTP.java:2761)
Author: rwest
Created: 2012-01-12 23:04:02+00:00
State: open

A job running on pharos died with this:

```java
*****Attempt #1 on species XBGROTSYSCTRHO-UHFFFAOYAC (InChI=1/C11H20/c1-3-5-7-11-8-10(9-11)6-4-2/h5,7,10-11H,3-4,6,8-9H2,1-2H3) failed. Will attempt a new keyword.
Attempt #2 on species XBGROTSYSCTRHO-UHFFFAOYAC (InChI=1/C11H20/c1-3-5-7-11-8-10(9-11)6-4-2/h5,7,10-11H,3-4,6,8-9H2,1-2H3) succeeded.
ERROR: java.lang.NullPointerException
at jing.chem.QMTP.getQMDataWithCClib(QMTP.java:2761)
at jing.chem.QMTP.getPM3MM4ThermoDataUsingCCLib(QMTP.java:1560)
at jing.chem.QMTP.parseMopacPM3(QMTP.java:1550)
at jing.chem.QMTP.generateQMThermoData(QMTP.java:324)
at jing.chem.QMTP.generateThermoData(QMTP.java:153)
at jing.chem.ChemGraph.generateThermoData(ChemGraph.java:1403)
at jing.chem.ChemGraph.getThermoData(ChemGraph.java:1919)
at jing.chem.Species.findStablestThermoData(Species.java:341)
at jing.chem.Species.(Species.java:114)
at jing.chem.Species.make(Species.java:874)
at jing.rxn.ReactionTemplate.reactTwoReactants(ReactionTemplate.java:1187)
at jing.rxn.TemplateReactionGenerator.react(TemplateReactionGenerator.java:203)
at jing.rxnSys.RateBasedRME.enlargeReactionModel(RateBasedRME.java:150)
at jing.rxnSys.ReactionModelGenerator.enlargeReactionModel(ReactionModelGenerator.java:3943)
at jing.rxnSys.ReactionModelGenerator.modelGeneration(ReactionModelGenerator.java:1487)
at RMG.main(RMG.java:96)

CRITICAL: Error in running ccLib Python process
java.lang.NullPointerException
```

The git repository was on the branch: master
And at the commit with the hash bf3fe839231ad150a3bfb05f795565a2c3e0bfee
(although it's possible a submodule was out of date)
For details visit: http://github.com/GreenGroup/RMG-Java/tree/bf3fe8
To see changes since then visit: http://github.com/GreenGroup/RMG-Java/compare/bf3fe8...master