I was running a subset of the tests included in doNightlyTests.mpi, the ones that looked tractable on a laptop computer. The only one that notably deviated from reference output was disp_dimer_ch4. After a careful comparison of the current and reference output I believe that the deviation is due to a new correction factor incorporated in the calculation rather than a defective NWChem binary.
Here is the energy section currently in the reference output file, which was generated with NWChem 6.0:
Total DFT energy = -81.003753211886
One electron energy = -188.758861459904
Coulomb energy = 80.106514620115
Exchange-Corr. energy = -13.739492494534
Nuclear repulsion energy = 41.390622275475
Here is the energy section in my local output file, which was generated with the 6.3 snapshot released on May 4 (svn revision 25564):
Total DFT energy = -81.006289363570
One electron energy = -188.758858931976
Coulomb energy = 80.106511730437
Exchange-Corr. energy = -13.739492131429
Nuclear repulsion energy = 41.390622275475
Dispersion correction = -0.002536153039
If I remove the dispersion correction from the total DFT energy, the total energy matches the reference to 8 decimal places. It appears that either the dispersion correction needs to be disabled in from the input file, if that is possible, or the reference output file needs to be updated to a run including dispersion correction.
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