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Maximum number of constraints in CDFT
From NWChem
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| 9:43:08 PM PDT - Sat, Jul 21st 2012 |
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Hi,
The default maximum number of constraints in CDFT is 10. Is it possible to increase it to some larger value by simply changing the max_constr? Thanks
Best,
JT
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Bert Forum:Admin, Forum:Mod, NWChemDeveloper, bureaucrat, sysop
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| 9:41:51 AM PDT - Mon, Jul 23rd 2012 |
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You can update max_constr in file cdft.fh in src/nwdft/include . After updating you will need to rekompile the dft directory, i.e. in src nwdft do a make (with all the options you normally use to kompile). Then, follow this by a "make link" at src to build the binary.
Bert
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Edited On 9:42:23 AM PDT - Mon, Jul 23rd 2012 by Bert
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| 8:00:38 AM PDT - Tue, Jul 24th 2012 |
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Hi bert,
I made the suggested changes and recompiled everything, but it did not work. I got error messages like " Numerical result out of range" and "Segmentation Violation error, status=: 11". Any further suggestions?
best
JT
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Bert Forum:Admin, Forum:Mod, NWChemDeveloper, bureaucrat, sysop
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| 9:33:50 AM PDT - Wed, Jul 25th 2012 |
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Hmmm, the change in the include file might not have triggered a remake of all the files that use this file. You may have to:
in src/nwdft do a "make clean"
in src/nwdft do a make
in src/ do a make link
If this doesn't help, I strongly recommend doing a "make clean" in src/ and rebuild NWChem.
Bert
Quote:Jtravers Jul 24th 3:00 pmHi bert,
I made the suggested changes and recompiled everything, but it did not work. I got error messages like " Numerical result out of range" and "Segmentation Violation error, status=: 11". Any further suggestions?
best
JT |
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| 10:33:17 PM PDT - Wed, Jul 25th 2012 |
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Hi Bert,
I did rebuild everything as you suggested. It still did not work! I really did not find other parameters that control this.
Best,
JT
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Edoapra Forum:Admin, Forum:Mod, bureaucrat, sysop
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| 2:56:10 PM PDT - Fri, Jul 27th 2012 |
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Bug Fix
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JT
Please edit line 454 of $NWCHEM_TOP/src/nwdft/scf_dft/dft_scf.F and change it from
if (.not.MA_alloc_Get(MT_DBL,nfock*nconstr,
to
if (.not.MA_alloc_Get(MT_DBL,max(nfock,nconstr)*nconstr,
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| 12:22:30 PM PDT - Sat, Jul 28th 2012 |
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Hi Edoapra,
Thank you for the suggestion. In dft_scf.F, both line 454 and line 457 contain
" if (.not.MA_alloc_Get(MT_DBL,nfock*nconstr, "
if I only change line 454 and recompile the code, it does not work. But if I change both, it seems the code is working (I will need to do a few tests). Please let me know if I am on the right track. thanks!
Best,
JT
Quote:Edoapra Jul 27th 9:56 pmJT
Please edit line 454 of $NWCHEM_TOP/src/nwdft/scf_dft/dft_scf.F and change it from
if (.not.MA_alloc_Get(MT_DBL,nfock*nconstr,
to
if (.not.MA_alloc_Get(MT_DBL,max(nfock,nconstr)*nconstr,[/quote]
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Edoapra Forum:Admin, Forum:Mod, bureaucrat, sysop
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| 8:59:18 AM PDT - Mon, Jul 30th 2012 |
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457 is right line number
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JT,
You spotted the right line to change. 457 is the right line and not 454.
Sorry for the wrong information.
Please let me know if this fixes your issue.
Cheers, Edo
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| 12:45:05 PM PDT - Sat, Aug 4th 2012 |
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HiQuote:Edoapra Jul 30th 3:59 pmJT,
You spotted the right line to change. 457 is the right line and not 454.
Sorry for the wrong information.
Please let me know if this fixes your issue.
Cheers, Edo
Hi Edo
Actually my tests showed that I have to change both lines (454 and 457) to make it work. Any further suggestions?
Best
JT
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