Raman - no failure report without damping

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3:46:18 AM PST - Sun, Feb 14th 2016
Dear NWChem Community,


RAMAN analysis with V6.6 (rev 27746) deliver already well known failure reports. This behavior can be reproduced with the test cases (h2o_raman_*) too:

dft_CPHF2_read: failed to open./h2o_raman_1.aoresp_fiao_f1
File ./h2o_raman_1.aoresp_fiao_f1 does not exist, proceed to generate (z1,Az1)
    1      3    6.85D+01      17.4

------------------------------------------------------------------------

gasvd: failed 7813590751845023744

------------------------------------------------------------------------

------------------------------------------------------------------------

 current input line : 

   44: task dft raman

Recommended memory adjustments do not help. Without damping the process delivers no failure report.

Regards
Manfred

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11:58:33 AM PST - Mon, Feb 15th 2016
Patch available
Manfred
Did you compile with BLAS_SIZE=4 and USE_64TO32=y?
If this is your case, please apply the patch
http://www.nwchem-sw.org/download.php?f=Zgesvd.patch.gz

To apply
cd $NWCHEM_TOP
wget -O Zgesvd.patch.gz \
"http://www.nwchem-sw.org/download.php?f=Zgesvd.patch.gz"
gzip -d Zgesvd.patch.gz
patch -p0 < Zgesvd.patch
cd src/util
make 64_to_32
make
cd ..
make link

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2:40:55 PM PST - Mon, Feb 15th 2016
Thanks for the Patch!
Unfortunately I didn't compile NWChem on my own but took it from the fedora repos (f23). Up to now I have not found a validated compilation script for f23.

I reported the (old) failure messages because they didn't seem to address the problem with imaginary numbers and properties like the damping.

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4:23:44 PM PST - Mon, Feb 15th 2016
Manfred,
The Fedora 23 RPMS were -- most likely -- compiled a few months ago, therefore they do not contain the two Raman patch we recently released.
http://www.nwchem-sw.org/index.php/Download#Patches_for_the_27746_revision_of_NWChem_6.6

If you need instructions for compiling NWChem Fedora 23, I believe that the following ones -- albeit for Fedora 22 -- are likely to work for Fedora 23

http://www.nwchem-sw.org/index.php/Compiling_NWChem#NWChem_6.6_on_Fedora_22
Edited On 6:52:32 PM PST - Wed, Feb 17th 2016 by Edoapra

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6:08:33 PM PST - Mon, Feb 15th 2016
Properties, damping & vVelocity
Edoapra,

Thanks for your advice. You're right, your new patches are not included. Fedora 23 improved resp. changed a lot compared to F22 - that's why some compilation scripts need to be updated. But with some luck not for NWChem.

Meanwhile I checked other test cases too which are dealing with properties like damping and velocity (h2o-response). I received similar failure reports.

Regards
Manfred

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8:04:30 PM PST - Mon, Feb 15th 2016
Compilation OK on Fedora 23
Manfred
I have just compiled NWChem on Fedora 23 myself. I have update the Fedora 22 recipe with the small changes I had to apply.


http://www.nwchem-sw.org/index.php/Compiling_NWChem#NWChem_6.6_on_Fedora_22

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2:10:41 AM PST - Tue, Feb 16th 2016
Patch Zgesvd download
Edoapra,

Thanks for the validation of the Fedora 23 build process.

May you please be so kind to check the availability of Zgesvd.patch.gz because it's the only one not being downloaded.

Regards
Manfred

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10:30:25 AM PST - Tue, Feb 16th 2016
file uploaded
Manfred
Thanks for spotting this problem.
Zgesvd.patch.gz should be now available for download.

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5:11:55 PM PST - Wed, Feb 17th 2016
Patch works on Fedora 23
Edoapra,

Thanks for the fast patch and your precise recommendations!

Let me just confirm that the Patch works fine and the compilation on Fedora 23 runs without any problems.

Regards
Manfred


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