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You can choose an avatar and change the default style by going to "Profile" → "Personality" or "Display".#1 2017-10-12 12:06:52
- Addiw7
- Member
- Registered: 2016-05-24
- Posts: 11
LoProp results with OpenMolcas and Molcas 8.0UU
Dear Molcas Users,
I have performed some localized properties calculations using OpenMolcas and Molcas 8.0UU and I get slightly different results.
The version of the latter is 15.06.18_CentOS_6.6_x86_64. The former was compiled using MKL 10.3, gcc-4.7.4/5.3. Could you have a look at
my outputs and judge whether these differences are "safe"? I am also wondering whether someone could do me a favour and do the same calculations
with commercial Molcas 8.X? This is just to tell which results are more reliable.
Best regards,
Dawid
Files: https://ufile.io/a2fgl
Last edited by Addiw7 (2017-10-12 12:11:33)
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#2 2017-10-12 13:05:21
- Ignacio
- Administrator
- From: Uppsala
- Registered: 2015-11-03
- Posts: 1,085
Re: LoProp results with OpenMolcas and Molcas 8.0UU
I get slightly different results
... like in the 4th-5th digit (in non-observable properties)? You better get accustomed to it. Change the compiler, the parallel environment, the orientation in space, etc. and you are bound to find at least those differences. Between 8.0 and 17 (you should really get OpenMolcas through git, otherwise there's no clue about which version you are using, and that will be important in the future) there have been many changes, and in particular some refactoring in the SCF code probably causes your differences.
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