August 2015 Archives by thread

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Starting: Sat Aug 1 05:38:41 UTC 2015
Ending: Mon Aug 31 10:37:27 UTC 2015
Messages: 92

Restarting MD run using OT does not use saved wave functions Christopher O'Brien
- Restarting MD run using OT does not use saved wave functions Samuel Andermatt
Non-integer charge in the classical part of QM/MM system tarak karmakar
- [CP2K:6843] Non-integer charge in the classical part of QM/MM system Teodoro Laino
  - [CP2K:6844] Non-integer charge in the classical part of QM/MM system tarak karmakar
    - [CP2K:6844] Non-integer charge in the classical part of QM/MM system tarak karmakar
    - [CP2K:6845] Non-integer charge in the classical part of QM/MM system Teodoro Laino
    - [CP2K:6850] Non-integer charge in the classical part of QM/MM system tarak karmakar
Calculate MSDs during MD run Johannes Wagner
- Calculate MSDs during MD run Samuel Andermatt
- Calculate MSDs during MD run Marcella Iannuzzi
  - Calculate MSDs during MD run Johannes Wagner
    - Calculate MSDs during MD run Johannes Wagner
    - Calculate MSDs during MD run Marcella Iannuzzi
    - Calculate MSDs during MD run Johannes Wagner
No &KIND section was possible to associate to the atomic kind <MN> Henrique Junior
- [CP2K:6849] No &KIND section was possible to associate to the atomic kind <MN> S Ling
- [CP2K:6849] No &KIND section was possible to associate to the atomic kind <MN> Rizwan Nabi
  - [CP2K:6852] No &KIND section was possible to associate to the atomic kind <MN> Henrique Junior
QS simulation from regtests hangs with no error message Samuel Andermatt
- QS simulation from regtests hangs with no error message lar... at lbl.gov
cutoff energy convergence problem with a brucite slab Eszter Makkos
Broken Symmetry and Copper Henrique Junior
- [CP2K:6863] Broken Symmetry and Copper Henrique Junior
Optimize pseudopotential and Basis Set for correlation-exchange functional B97M-V lar... at lbl.gov
- [CP2K:6863] Optimize pseudopotential and Basis Set for correlation-exchange functional B97M-V hut... at chem.uzh.ch
  - [CP2K:6863] Optimize pseudopotential and Basis Set for correlation-exchange functional B97M-V lar... at lbl.gov
    - [CP2K:6867] Optimize pseudopotential and Basis Set for correlation-exchange functional B97M-V hut... at chem.uzh.ch
NaN Results with &BS Henrique Junior
- [CP2K:6868] NaN Results with &BS S Ling
  - [CP2K:6868] NaN Results with &BS Henrique C. S. Junior
    - [CP2K:6869] NaN Results with &BS S Ling
    - [CP2K:6870] NaN Results with &BS Henrique C. S. Junior
MPI parallel error Tyler Gubb
ERRORL2 in topology:connectivity_control processor 0 err=-300 condition FAILED at line 319 Rolf David
- ERRORL2 in topology:connectivity_control processor 0 err=-300 condition FAILED at line 319 marcolin... at gmail.com
about potential and basis set jumin... at gmail.com
- about potential and basis set Janos... at googlemail.com
Compilation problem with PLUMED-2.2b Zhiping
- [CP2K:6877] Compilation problem with PLUMED-2.2b Iain Bethune
  - [CP2K:6877] Compilation problem with PLUMED-2.2b Zhiping
[CP2K:6169] k-point in CP2K Janos... at googlemail.com
- [CP2K:6880] k-point in CP2K hut... at chem.uzh.ch
  - [CP2K:6880] k-point in CP2K Janos... at googlemail.com
Cons Qty is still increasing ning.zh... at gmail.com
- Cons Qty is still increasing Samuel Andermatt
  - Cons Qty is still increasing ning.zh... at gmail.com
    - Cons Qty is still increasing Samuel Andermatt
    - Cons Qty is still increasing ning.zh... at gmail.com
    - Cons Qty is still increasing Samuel Andermatt
Why the trajecoty of na atom is fixed ? jia
- [CP2K:6890] Why the trajecoty of na atom is fixed ? Bharat Sharma
  - [CP2K:6890] Why the trajecoty of na atom is fixed ? jia
- Why the trajecoty of na atom is fixed ? Nico Holmberg
  - Why the trajecoty of na atom is fixed ? jia
- [CP2K:6890] Why the trajecoty of na atom is fixed ? hut... at chem.uzh.ch
  - [CP2K:6890] Why the trajecoty of na atom is fixed ? jia
    - [CP2K:6898] Why the trajecoty of na atom is fixed ? hut... at chem.uzh.ch
    - [CP2K:6898] Why the trajecoty of na atom is fixed ? jia
Convergence problem mahas... at gmail.com
Orbital Occupation and Restarting OT calculations Christopher O'Brien
- Orbital Occupation and Restarting OT calculations Matt W
  - Orbital Occupation and Restarting OT calculations Christopher O'Brien
    - Orbital Occupation and Restarting OT calculations Matt W
    - Orbital Occupation and Restarting OT calculations Christopher O'Brien
    - Orbital Occupation and Restarting OT calculations Matt W
cp2k trunk version + PLUMED patch. Temperature explodes marta bon
- [CP2K:6908] cp2k trunk version + PLUMED patch. Temperature explodes Iain Bethune
problems of improper dihedral calculation with Fist 姚懿
- problems of improper dihedral calculation with Fist 姚懿
- problems of improper dihedral calculation with Fist 姚懿
excess charge in MM part in QM/MM simulation tarak karmakar
- [CP2K:6912] excess charge in MM part in QM/MM simulation Teodoro Laino
System fault with NPT &NVT 王胜杰
- System fault with NPT &NVT Samuel Andermatt
  - System fault with NPT &NVT 王胜杰
Problem with topology using FIST module. Filip Formalik
- Problem with topology using FIST module. Samuel Andermatt
Is that possible calculating XANES using CP2K Geng Sun
TIMINGS Section jg piccinali
- TIMINGS Section jg piccinali
- TIMINGS Section jg piccinali
  - TIMINGS Section Andreas Glöss
    - TIMINGS Section jg piccinali
about MULTIPLE_FORCE_EVALS LucaS
QMMM setting up Geng Sun
- QMMM setting up Matt W
  - QMMM setting up Geng Sun
    - QMMM setting up Matt W
CP2K+PLUMED Questions: moving restraint for steered molecular dynamics calculations Zhiping
How to use pdb format coordinates ? Houwen
- [CP2K:6932] How to use pdb format coordinates ? Kristof Karhan

Last message date: Mon Aug 31 10:37:27 UTC 2015
Archived on: Thu Mar 3 11:47:36 UTC 2022

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