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Magnus Lundborg

  • Registered on: 03/12/2013
  • Last connection: 02/09/2018

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02/05/2018

01:06 PM GROMACS Bug #2397: Difference between single rank and multiple rank when pulling using constraints relative to rest of the system
The problem was identified to be related to single rank vs multiple rank. Subject updated.

02/03/2018

03:05 PM GROMACS Bug #2397: Difference between single rank and multiple rank when pulling using constraints relative to rest of the system
Would it be possible that domain decomposition might affect the center of mass positions and thereby upset pulling us...

02/02/2018

02:23 PM GROMACS Bug #2397 (New): Difference between single rank and multiple rank when pulling using constraints relative to rest of the system
I noticed that I get completely different e.g. pull forces and temperature on a run started on a GPU server running N...

12/05/2017

01:36 AM GROMACS Revision 26f57216: SIMD accelerated Urey-Bradley
Enable SIMD for Urey-Bradley without energies and shift forces.
Change-Id: I8bb94ad4be6db41c0b3d8e820ceacc5c1005146e

11/18/2017

03:50 PM GROMACS Revision da82a553: Added Magnus Lundborg as contributor in the manual.
I noticed I was not listed so I shamelessly added myself.
Change-Id: Idf589cabc319dab20abb1a40d73ce14692e71de2

11/08/2017

10:43 PM GROMACS Bug #2187 (Resolved): segfault in trjconv for tpr/trr -> tng
Applied in changeset commit:dc4081f060f797f74aeb3197dcb6ce9e2636a729.
06:05 PM GROMACS Revision dc4081f0: Update to TNG v 1.8.1
Fixes #2187 and #2250.
Change-Id: Icf81d5f3ce916e984750e1511d32e16ebc45b6f9

10/13/2017

08:46 AM GROMACS Revision 52e7c9d2: Do not include headers related to ObservablesHistory
Define destructor for ObservablesHistory to avoid having to include
many extra headers.
Change-Id: I2681b519ace728d...

10/03/2017

11:33 AM GROMACS Revision 635dd154: Write atom masses and partial charges to TNG
B states of molecules are not yet written. Data blocks for that
must be added to TNG first.
'gmx dump' will print ato...

06/11/2017

10:30 PM GROMACS Revision 9c379aab: Updated TNG to version 1.8
Corresponds to commit 9d76cd757cfe13eefc554407683b462c4f414390
in the TNG repository.
Added data block for atom mass...

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