QA kinda failing

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I've built patched NWChem 6.6 with Intel 2017.4 (using ifort instead of gfortran for mpif90), configured for qm only.

As I run the QA tests (they're still going, on 2 nodes/24 ppn), I have 160 passes and 35 failures. The failures that I've looked at differ a little from the reference data, but not so much that I'd assume a total failure. For example, the cu2_m06-l test gives
< Total DFT energy = -392.32794
---
> Total DFT energy = -392.32802


So, not affecting "chemical accuracy," but still not passing validation.

Is there an option that should be passed to the Intel 2017.4 fortran compiler to tighten up the numbers?
If not, are these numbers considered unofficially OK?

Thanks; Chris

[chch5350@login01 testoutputs]$ ls *.diff
acr_lcblyp.out.diff	   cosmo_h3co_ecp.out.diff   dft_x.out.diff		     hi_zora_sf.out.diff
autosym.out.diff	   cosmo_h3co_gp.out.diff    dielsalder.out.diff	     mep-test.out.diff
bsse_dft_trimer.out.diff   cosmo_h3co.out.diff	     etf_hcons.out.diff		     o2_zora_so.out.diff
ch3f-lc-wpbeh.out.diff	   cu2_m06-l.out.diff	     h2o_diag_to_cg_ub3lyp.out.diff  oh2.out.diff
ch3f-lc-wpbe.out.diff	   dft_bsse_d3_opt.out.diff  h2o_hcons.out.diff		     prop_cg_nh3_b3lyp.out.diff
ch3_m06-hf.out.diff	   dft_ch3ochch32.out.diff   h2o_raman_3.out.diff	     sadsmall.out.diff
ch3radical_rot.out.diff    dft_cr2.out.diff	     h2o_raman_4.out.diff	     tce_cr_eom_t_ch_rohf.out.diff
ch3radical_unrot.out.diff  dft_li2freq.out.diff      h2o_vscf.out.diff		     tropt-ch3nh2.out.diff
cho_bp_props.out.diff	   dft_ozone.out.diff	     hess_nh3_ub3lyp.out.diff

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Chris
Could you provide more details about the ifort version you have been using? What is the output of the command

ifort -V

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Hi Edo,

Sure, it's
-bash-4.2$ ifort -V
Intel(R) Fortran Intel(R) 64 Compiler for applications running on Intel(R) 64, Version 17.0.4.196 Build 20170411
Copyright (C) 1985-2017 Intel Corporation.  All rights reserved.

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Chris
the cu2_m06-l discrepancy you reported is due to the following patch.

http://www.nwchem-sw.org/download.php?f=Xccvs98.patch.gz
Since the m06-l results are affected by this change, we should have update the QA test output file (we plan to do it for the upcoming release).
If you can upload your output files, I can have a look at them.

Thanks for the feedback.
Edo

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How do I upload on this site? I tried the little "Upload file" link in the lower right corner while editing, but that is apparently limited to a group called "Bureaucrats"?

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Quote:Cchang Sep 8th 7:19 am
How do I upload on this site? I tried the little "Upload file" link in the lower right corner while editing, but that is apparently limited to a group called "Bureaucrats"?

Yes, only "Bureaucrats" are allowed to upload files to this website. Could you please use any of the public upload website?


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