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Erik Lindahl

  • Email: erik@kth.se
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  • Last connection: 04/15/2019

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04/01/2019

12:01 PM GROMACS Bug #2881: mdrun -nsteps option does not work correctly
While the fix might be reasonable for 2019, I think this is a strong indication it's time to remove it entirely from ...
11:53 AM GROMACS Bug #2862: Division by zero in restrained dihedrals
PS Nicu: I very much agree with Mark this code urgently needs proper documentation, being made stable, and proper uni...
11:51 AM GROMACS Bug #2862: Division by zero in restrained dihedrals
I had a closer look at this code, and it appears to be written in a very fragile way.
* First, sin^2(x) should NEV...

03/26/2019

11:46 PM GROMACS Task #2898: Naming common variables
Just my $0.02, but I strongly agree with the points that we should optimize variable names to aid understanding of th...
11:20 PM GROMACS Bug #2641: Possible l-bfgs improvements
Oh, the normalization will also enter for things like calculating the scalar gradient, and while the code does accoun...
04:18 PM GROMACS Bug #2641: Possible l-bfgs improvements
Whether you call something "Quasi-NR step" or search direction is really just semantics. In terms of the *line minim...
12:37 PM GROMACS Bug #2641: Possible l-bfgs improvements
Gentlemen,
Let's take a step back and work on one issue (or not) at a time and properly diagnose exactly what it i...

03/24/2019

09:44 PM GROMACS Bug #2902: 2019.1 equilibration issue? (Intel 2018u3)
Hi Stefan,
Can you try to run "make check" (ideally with all the regressiontests enabled too)? That might be able ...

03/23/2019

03:00 PM GROMACS Feature #2901: Declare external Resources in mdp / tpr files.
Commenting here instead to avoid creating noise in Gerrit!
I thought a little bit more about it over lunch, and th...

03/05/2019

04:43 PM GROMACS Bug #2876: 2019.1 make check fails on AVX and AVX2 (Intel 2018u3)
These look very benign, so it's likely just a matter of allowing a bit more freedom in the tests for the Intel compiler.

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