Re: Beta version of NWChem 6.5 available for testing

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9:35:36 AM PDT - Sun, Aug 31st 2014
Quote:Edoapra Feedback -- of any kind -- from beta testers is very welcome. Just a quick "compiled without problems" report, and also seems to be running fine. The ESP radii bug is still there, though: http://nwchemgit.github.io/Special_AWCforum/st/id1397/Bug_in_ESP_radii_using_ECPs.... Added in edit: Hmm, yeah, in order to be a bit more useful, the system it was compiled on was Red Hat 4.4.6-4 kernel 2.6.32-279.19.1.el6.x86_64 AMD Opteron 6238 2.6 GHz OpenMPI 1.6.5 OpenBLAS 0.2.11 gcc 4.7.2

Clicked A Few Times

4:07:42 AM PDT - Thu, Sep 4th 2014
QA QM test results for 6.5 beta
Now had time to finish the `doqmtests` for the 6.5 beta version. Failed tests All(?) pspw tests. I remember these being a real hassle to get to compile correctly for a long time, so didn't look that much into it. dplot hess_nh3_ub3lyp pspw pspw_SiC pspw_md paw pspw_polarizability pspw_stress band talc nwxc_pspw_1he nwxc_pspw_3he nwxc_pspw_1ne nwxc_pspw_4n nwxc_pspw_1ar nwxc_pspw_4p nwxc_pspw_1kr nwxc_pspw_4as nwxc_pspw_1xe nwxc_pspw_4sb ch4_zts ch4cl_zts Also, the Davidson restart tests fail, with "maximum exceeded restarting Davidson solver" tddft_h2o_mxvc20 tddft_h2o_uhf_mxvc20 Memory and excution errors Probably due to low memory on my machine, might be something else, though: li2h2_tce_ccsd qmmm_grad0 lys_qmmm ethane_qmmm tce_hyperpolar_ccsd_big "Odd" failures pbo_nesc1e, h2o_selci; failed with: bas_input: nosegment option disabled k6h2o; failed with: Created fragment wat.frg_TMP Unresolved atom types in fragment wat neb-fch3cl: Slightly different results from the onset Failures probably due to new/different output in 6.5 tce_cr_eom_t_ch_rohf: Finds the same energies but in different order oniom4: Apparently printout very different in 6.5-beta, causing parsing problems for test script qmmm_opt0: Plenty of _almost_ identical output... o2_bnl, h2o_raman_3: Apparently 6.5 just prints out much more detail that is caught by nwparse aump2, n2_ccsd, grad_nh3_trimer, hess_nh3, hess_nh3_dimer, mp2_si2h6, cytosine_ccsd: 6.5 prints out SCS energies as well, confusing nwparse "Last decimal" fails Results differing in the last (or almost) decimal: autosym bsse_dft_trimer cosmo_h3co h2o_diag_to_cg_ub3lyp dft_cr2 dft_x dielsalder dft_ozone sadsmall dft_xdm1 hi_zora_sf o2_zora_so ch3f-lc-wpbe ch3f-lc-wpbeh prop_ch3f ch3radical_rot ch3radical_unrot cho_bp_props prop_cg_nh3_b3lyp acr_lcblyp h2o-response mep-test tropt-ch3nh2 h3_dirdyvtst h2o_hcons etf_hcons neb-isobutene hess_biph

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9:23:21 AM PDT - Thu, Sep 4th 2014
Mpjohans Thank you very much for the valuable feedback. Cheers, Edo

Gets Around

3:52:08 PM PDT - Thu, Sep 4th 2014

li2h2_tce_ccsd

I have built my 6.5 beta with gfortran 4.8.2, default compiler settings, on 64 bit Ubuntu 14.04 with OpenBLAS 0.2.11 as BLAS.

The li2h2_tce_ccsd completes during serial execution. The test evaluation fails, but I think that's the fault of the evaluation procedure rather than the actual output. Ignoring the first 6 normal modes, the results are in good agreement with the reference data:

Reference:

                   7           8           9          10          11          12
 
 Frequency        489.60      573.34      865.88      937.51     1072.22     1146.66
 
           1     0.10486     0.00000     0.00000     0.00000     0.65864    -0.69651
           2     0.00000     0.00000     0.64073    -0.65864     0.00000     0.00000
           3     0.00000     0.65862     0.00000     0.00000     0.00000     0.00000
           4     0.00000     0.00000    -0.11088     0.00000    -0.09461     0.00000
           5     0.26398     0.00000     0.00000     0.09461     0.00000     0.03974
           6     0.00000    -0.09463     0.00000     0.00000     0.00000     0.00000
           7     0.00000     0.00000     0.11088     0.00000    -0.09461     0.00000
           8    -0.26398     0.00000     0.00000     0.09461     0.00000    -0.03974
           9     0.00000    -0.09463     0.00000     0.00000     0.00000     0.00000
          10    -0.10486     0.00000     0.00000     0.00000     0.65864     0.69651
          11     0.00000     0.00000    -0.64073    -0.65864     0.00000     0.00000
          12     0.00000     0.65862     0.00000     0.00000     0.00000     0.00000

Computed by 6.5 beta:

                    7           8           9          10          11          12
 
 Frequency        489.60      573.32      865.88      937.51     1072.22     1146.66
 
           1     0.10486     0.00000    -0.00000    -0.00000    -0.65864    -0.69651
           2    -0.00000     0.00000     0.64073    -0.65864     0.00000     0.00000
           3     0.00000     0.65862     0.00000     0.00000     0.00000     0.00000
           4     0.00000     0.00000    -0.11088     0.00000     0.09461     0.00000
           5     0.26398     0.00000     0.00000     0.09461    -0.00000     0.03974
           6     0.00000    -0.09463     0.00000     0.00000     0.00000     0.00000
           7    -0.00000     0.00000     0.11088    -0.00000     0.09461    -0.00000
           8    -0.26398     0.00000     0.00000     0.09461    -0.00000    -0.03974
           9     0.00000    -0.09463     0.00000     0.00000     0.00000     0.00000
          10    -0.10486     0.00000    -0.00000     0.00000    -0.65864     0.69651
          11     0.00000     0.00000    -0.64073    -0.65864    -0.00000     0.00000
          12     0.00000     0.65862     0.00000     0.00000     0.00000     0.00000

This test stalls part way through when run with parallel execution. I am just running on a single machine using 2 or 4 cores in parallel, ARMCI_NETWORK=SOCKETS. The CPUs remain pinned at 100% but the job does not continue to make progress after about half of the CCSD energy calculations are complete. I first noticed this problem after the introduction of commit 25937 to tce_energy.F. If I revert that one file to the prior revision but otherwise leave the 6.5 beta code as-is, the li2h2_tce_ccsd test completes normally in parallel execution. Strangely none of the other TCE tests I have run stall in parallel. I don't know what is special about the interaction between this job and commit 25937.

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4:32:38 PM PDT - Thu, Sep 4th 2014
li2h2_tce_ccsd has been removed from doqmtests since it use a functionality that has not been thoroughly tested

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