August 2016 Archives by thread

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Starting: Mon Aug 1 07:53:03 UTC 2016
Ending: Wed Aug 31 03:15:43 UTC 2016
Messages: 85

massive QMMM output file and system setup Rolf David
How to open results of Vibrational analysis with molden Shun
- [CP2K:8029] How to open results of Vibrational analysis with molden S Ling
  - [CP2K:8029] How to open results of Vibrational analysis with molden Shun
    - [CP2K:8030] How to open results of Vibrational analysis with molden S Ling
    - [CP2K:8030] How to open results of Vibrational analysis with molden Shun
[CP2K:8026] Regarding the availability of exchange correlation function hut... at chem.uzh.ch
output files ALANINE.out is huge Samuel Andermatt
- output files ALANINE.out is huge huan... at mail.huji.ac.il
Fixing occupation numbers Michael Trumm
- [CP2K:8037] Fixing occupation numbers hut... at chem.uzh.ch
- Fixing occupation numbers Matthias Krack
  - Fixing occupation numbers Michael Trumm
Calculating energy of bulk Fe using KPOINTS charles... at student.nmt.edu
- [CP2K:8038] Calculating energy of bulk Fe using KPOINTS hut... at chem.uzh.ch
  - [CP2K:8039] Calculating energy of bulk Fe using KPOINTS Charles Griego
    - [CP2K:8049] Calculating energy of bulk Fe using KPOINTS hut... at chem.uzh.ch
Tesla C1060 po... at univ.rzeszow.pl
How to compute the polarization of ferroelectric by using cp2k ? zhj... at gmail.com
calculate Helmholtz free energy and zero-point energy using cp2k Yasaman
Error when parsing .crd amber file lar... at lbl.gov
thermochemistry Megha Anand
- [CP2K:8046] Re: thermochemistry S Ling
- thermochemistry Tobias Kraemer
Using DTFD3(BJ) for molecular dynamics Richard Edwards
- [CP2K:8049] Using DTFD3(BJ) for molecular dynamics Iain Bethune
- Using DTFD3(BJ) for molecular dynamics Richard Edwards
  - [CP2K:8053] Re: Using DTFD3(BJ) for molecular dynamics Richard Edwards
    - [CP2K:8094] Re: Using DTFD3(BJ) for molecular dynamics hut... at chem.uzh.ch
    - [CP2K:8096] Re: Using DTFD3(BJ) for molecular dynamics Richard Edwards
Restart files for MD with NPT_F ensemble not conserving all of the properties Amandine Chouanard
- Restart files for MD with NPT_F ensemble not conserving all of the properties Rustam
Questions about a system of molecules Gary
- Questions about a system of molecules Conrad
  - Questions about a system of molecules Gary
    - Questions about a system of molecules Conrad
Problem with ssh when try to run cp2k in hybrid TheShabbyblue
Bug? The conserved quantity is NOT conserved after flexible cell MD is restarted Rustam
- Bug? The conserved quantity is NOT conserved after flexible cell MD is restarted Matthias Krack
  - Bug? The conserved quantity is NOT conserved after flexible cell MD is restarted Rustam
how to run MD in 20000 steps continuously Andre
- how to run MD in 20000 steps continuously Conrad
  - how to run MD in 20000 steps continuously Andre
Question about kpoint calculation Ziling Luo
- Question about kpoint calculation Conrad
- [CP2K:8070] Question about kpoint calculation hut... at chem.uzh.ch
Error ""on runnig CP2k-QMMM tuf6... at temple.edu
[CP2K:7866] Re: "Cholesky failed" problems new in cp2k 3.0 and trunk versions Simiam Ghan
[CP2K:7883] SCF, MD run-time verses atomic species. Simiam Ghan
- [CP2K:8075] SCF, MD run-time verses atomic species. hut... at chem.uzh.ch
  - [CP2K:8075] SCF, MD run-time verses atomic species. Simiam Ghan
    - [CP2K:8079] SCF, MD run-time verses atomic species. hut... at chem.uzh.ch
    - [CP2K:8079] SCF, MD run-time verses atomic species. Simiam Ghan
    - [CP2K:8085] SCF, MD run-time verses atomic species. hut... at chem.uzh.ch
a question about constrained MD, shake algorithm and the free energy calculation using Lagrange multiplier Fangyong Yan
problem with periodic Efield Pankaj Mishra
- [CP2K:8079] problem with periodic Efield hut... at chem.uzh.ch
  - [CP2K:8079] problem with periodic Efield Pankaj Mishra
  - [CP2K:8079] problem with periodic Efield Pankaj Mishra
simulated annealing using CP2K jing... at outlook.com
- simulated annealing using CP2K jing... at outlook.com
Error for test of Monte Carlo simulation (MC-MD) jing... at outlook.com
- Error for test of Monte Carlo simulation (MC-MD) Samuel Andermatt
- Error for test of Monte Carlo simulation (MC-MD) Samuel Andermatt
Local decomposition of raman spectrum in CP2K? jnap... at gmail.com
- Local decomposition of raman spectrum in CP2K? Pouya Partovi
CP2K Δ-value in the recent international DFT Benchmark ? Simiam Ghan
- Re: [CP2K:8093] CP2K Δ-value in the recent international DFT Benchmark ? hut... at chem.uzh.ch
DFT+U Help Rizwan Nabi
Developers: fast build, without recompiling dependencies? Rustam
- [CP2K:8099] Developers: fast build, without recompiling dependencies? Jörg Saßmannshausen
  - [CP2K:8099] Developers: fast build, without recompiling dependencies? Rustam
    - [CP2K:8101] Developers: fast build, without recompiling dependencies? hut... at chem.uzh.ch
- Developers: fast build, without recompiling dependencies? Sergey Chulkov
CP2k 3.0 compile error with mkl and intel mpi Zhaoyang Zheng
- [CP2K:8103] CP2k 3.0 compile error with mkl and intel mpi Iain Bethune
missing fortran routines for plumed 1.3 ? HolgerKruse
- [CP2K:8107] missing fortran routines for plumed 1.3 ? Iain Bethune
  - [CP2K:8107] missing fortran routines for plumed 1.3 ? Holger Kruse
    - [CP2K:8108] missing fortran routines for plumed 1.3 ? Iain Bethune
    - [CP2K:8109] missing fortran routines for plumed 1.3 ? Holger Kruse
poisson √

Last message date: Wed Aug 31 03:15:43 UTC 2016
Archived on: Thu Mar 3 11:47:38 UTC 2022

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