| 4:57:31 PM PDT - Mon, Jun 2nd 2014 |
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I have been compiling/testing the revision 25564 snapshot: http://nwchemgit.github.io/download.php?f=Nwchem-6.3.revision25564-src.2014-05-03.tar.gz
My platform is LINUX64.
I have built the code and run the tests with:
Debian Wheezy with gcc/gfortran 4.7.2
Ubuntu 14.04 with gcc/gfortran 4.8.2
On both platforms I am using OpenBLAS 0.28 configured with the 64 bit integer interface as my BLAS.
According to svn log, the reference output QA/tests/disp_dimer_ch4/disp_dimer_ch4.out was last changed at revision 21012 in August 2011.
It looks like these files started incorporating/reporting dispersion correction later than revision 21012:
src/nwdft/so_dft/dft_scf_so.F
src/nwdft/scf_dft_cg/dft_cg_solve.F
src/nwdft/scf_dft_cg/dft_roks_nr_solve.F
src/nwdft/scf_dft/dft_scf.F
The reference QA/tests/disp_dimer_ch4_cgmin/disp_dimer_ch4_cgmin.out was generated with a newer NWChem revision that incorporates/prints the dispersion correction, but QA/tests/disp_dimer_ch4/disp_dimer_ch4.out was generated using an older NWChem 6.0, old enough that it does not report revision number under job information.
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