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Erik Lindahl

  • Email: erik@kth.se
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  • Last connection: 02/07/2017

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03/14/2017

09:04 PM GROMACS Revision 6f8f5d2a: Fix gcc compiles of AVX-512 SIMD
A previous change to improve shuffling for AVX-512 was
likely only tested on icc, while gcc requires an explicit
poin...

02/09/2017

04:45 PM GROMACS Revision deb27c17: Work around false xlc-13.1.5 bug in SIMD test
atan2(0,0) should return 0.0, which the Gromacs simd implementation
does. However, since at least one compiler produc...

02/07/2017

03:26 PM GROMACS Bug #2102: xlc/xlC: cmake fails due to invalid flags
Update, mostly for reference. When compiling a trivial program (which properly includes cmath) that prints tan(0) we ...
03:14 PM GROMACS Bug #2102: xlc/xlC: cmake fails due to invalid flags
For the record, we actually did test xlC extensively when developing SIMD code - both on big and little-endian machin...

12/10/2016

11:43 AM GROMACS Bug #2071: Low accuracy default settings yield incorrect liquid densities
David: Did you check what cases are caught by the detection code in https://gerrit.gromacs.org/#/c/6323/ ?

11/07/2016

05:53 PM GROMACS Bug #2071: Low accuracy default settings yield incorrect liquid densities
Performance is completely irrelevant unless the simulation is accurate enough.
Similarly, fine in "most cases" is ...

11/03/2016

01:47 PM GROMACS Task #2069 (New): Simple thread-parallelism inside routines
GROMACS uses multithreading on several different levels:
* Inside mdrun we are already using OpenMP and will gradu...

10/29/2016

11:58 PM GROMACS Feature #2068: Access to low level classes
That sounds like a horrible kludge where we would end up with lots of extra methods for all levels (not to mention to...
10:57 PM GROMACS Feature #2068: Access to low level classes
The problem isn't writing a set() method - that takes 5 minutes. The issues is the other 3 million lines of code and ...
01:37 PM GROMACS Feature #2068: Access to low level classes
Note that there's a significant difference between "accessing" in the sense of reading a value vs. changing it.
I...

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