Dmitry Morozov
- Email: dmitry.morozov@jyu.fi
- Registered on: 03/25/2019
- Last connection: 01/29/2020
Issues
Activity
01/17/2020
- 12:18 PM GROMACS Feature #3172: QM/MM Interface with CP2K
- The document with requirements and what is supported already by the new QMMM interface:
https://docs.google.com/docu...
10/22/2019
- 12:35 PM GROMACS Feature #3172 (New): QM/MM Interface with CP2K
- Initial version of Gromacs - CP2K communication routines implemented in the Gromacs 2018.5
It will be refactored int...
03/29/2019
- 02:29 PM GROMACS Bug #2641: Possible l-bfgs improvements
- Ahh, OK seems like I've used a wrong branch.
Here is your minimize.cpp file from the patch on Gerrit.
I've just add... - 12:37 PM GROMACS Bug #2641: Possible l-bfgs improvements
- I've made L-BFGS in master branch to behave like an old 4.6.5 (up to some numerical precision)
minimize.cpp with cha...
03/27/2019
- 09:16 AM GROMACS Bug #2641: Possible l-bfgs improvements
- Yes, That's why I've spent last evening to check other implementations of L-BFGS in the following library:
https://g...
03/26/2019
- 05:01 PM GROMACS Bug #2641: Possible l-bfgs improvements
- OK, I agree that this is just semantics.
Lets then normalize s[] with ||s|| = snorm.
Lets also define smax as a... - 01:16 PM GROMACS Bug #2641: Possible l-bfgs improvements
- OK, I've looked through the whole code again, so
1) We have direction of search given by the array s[] which is al... - 12:18 PM GROMACS Bug #2641: Possible l-bfgs improvements
- Yes exactly, I've also noticed that it affects only double precision, because line search never reaches 20 steps in s...
- 10:53 AM GROMACS Bug #2641: Possible l-bfgs improvements
- Hi I've found another bug in the minimize.cpp: line 2166
It is now:
if (std::fabs(sb->epot - Epot0) < G... - 09:54 AM GROMACS Bug #2641: Possible l-bfgs improvements
- Why there are such a strange things like:
stepsize = 1.0/fnorm;
in the Gromacs l-bfgs code?
I mean stepsize is ...
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