January 2016 Archives by thread

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Starting: Mon Jan 4 06:46:44 UTC 2016
Ending: Sat Jan 30 10:02:00 UTC 2016
Messages: 112

timestep in MD simulation tao liu
No rule to make target `N'. Stop SaeeD PourasaD
- No rule to make target `N'. Stop Samuel Andermatt
how to run a parallel work in cp2k Rizwan Nabi
[CP2K:7259] Anisotropic hyperfine coupling tensor is not traceless hut... at chem.uzh.ch
- [CP2K:7259] Anisotropic hyperfine coupling tensor is not traceless Hossam Elgabarty
CP2K-3_0 with Plumed-2.2.0 installation problem tarak karmakar
- [plumed-users] CP2K-3_0 with Plumed-2.2.0 installation problem Giovanni Bussi
Problem to build with cuda fabr... at versatushpc.com.br
- Problem to build with cuda Alfio Lazzaro
compiling libsmm jsho
- [CP2K:7283] compiling libsmm Iain Bethune
How can I obtain the Hamiltonian of reaction using the MULTIPLE_FORCE_EVALS? ning.zh... at gmail.com
Mixed - Linear combination ning.zh... at gmail.com
scf convergence problem for the systems containing f-element Qing Sun
cp2k 3.0 installation error Rizwan Nabi
- cp2k 3.0 installation error Samuel Andermatt
- cp2k 3.0 installation error SaeeD PourasaD
PM6D3H+, PM7, PM7-TS E R
- PM6D3H+, PM7, PM7-TS E R
  - [CP2K:7312] Re: PM6D3H+, PM7, PM7-TS hut... at chem.uzh.ch
CP2K ONLY works with libxc versions 2.2.2 and above SaeeD PourasaD
- CP2K ONLY works with libxc versions 2.2.2 and above Andreas Glöss
  - CP2K ONLY works with libxc versions 2.2.2 and above SaeeD PourasaD
    - CP2K ONLY works with libxc versions 2.2.2 and above Andreas Glöss
QM/MM Calculation ghislain.m... at gmail.com
- QM/MM Calculation Linda Sundarti
Have to use an unreasonably big QM box in a QM/MM calculation ghislain.m... at gmail.com
Compilation problem with Cygwin Agilio Padua
- Compilation problem with Cygwin brhr
cp2k-3.0 possible infinite recursion during installation. Agilio
- cp2k-3.0 possible infinite recursion during installation. Ole Schütt
  - cp2k-3.0 possible infinite recursion during installation. brhr
  - cp2k-3.0 possible infinite recursion during installation. Agilio
[CfP] 5th IEEE Track on Collaborative Modeling and Simulation (Comets 2016) daniele
molecular dipole moment Kit Tang
- molecular dipole moment Andreas Glöss
NPE_F and NPH ensembles SaeeD PourasaD
Postdoc in prebiotic computational chemistry at Sorbonne - Paris Fabio Pietrucci
CP2K compilation error - Error: Missing actual argument for argument 'mpi_comm_all' at (1) Ben Fotovich
- CP2K compilation error - Error: Missing actual argument for argument 'mpi_comm_all' at (1) Alfio Lazzaro
  - CP2K compilation error - Error: Missing actual argument for argument 'mpi_comm_all' at (1) Ben Fotovich
CP2K 3.0 Compilation with libint Michael Agiorgousis
- CP2K 3.0 Compilation with libint Alfio Lazzaro
- CP2K 3.0 Compilation with libint Michael Agiorgousis
  - CP2K 3.0 Compilation with libint Alfio Lazzaro
    - CP2K 3.0 Compilation with libint Michael Agiorgousis
HOMO print out Kit Tang
- HOMO print out Matt W
cp2k users Rizwan Nabi
reference for qmmm link method Geng Sun
- [CP2K:7316] reference for qmmm link method Teodoro Laino
  - [CP2K:7316] reference for qmmm link method Geng Sun
How to set the positions of QMMM cell explicitly in QMMM calculation Geng Sun
- [CP2K:7317] How to set the positions of QMMM cell explicitly in QMMM calculation Teodoro Laino
  - [CP2K:7317] How to set the positions of QMMM cell explicitly in QMMM calculation Geng Sun
questions regarding Monte Carlo simulations in CP2K lar... at lbl.gov
Toolchain build for cp2k 3.0: elpa-2015.11.001_mt compilation fails Matthias May
- Toolchain build for cp2k 3.0: elpa-2015.11.001_mt compilation fails Alfio Lazzaro
  - Toolchain build for cp2k 3.0: elpa-2015.11.001_mt compilation fails Matthias May
    - Toolchain build for cp2k 3.0: elpa-2015.11.001_mt compilation fails Matthias May
Applying Sprik constraint method to the coordination number Sal
- Applying Sprik constraint method to the coordination number Marcella Iannuzzi
  - Applying Sprik constraint method to the coordination number Sal
[CP2K:7264] libint2 Johannes Wagner
libxsmm MNK, SSE and other inconsistencies Johannes Wagner
- libxsmm MNK, SSE and other inconsistencies Alfio Lazzaro
  - libxsmm MNK, SSE and other inconsistencies Johannes Wagner
    - libxsmm MNK, SSE and other inconsistencies Hans Pabst
GEMC works with FIST but not with QS lar... at lbl.gov
Gnuplot for Distance vs Simulation Time Linda Sundarti
- [CP2K:7346] Gnuplot for Distance vs Simulation Time Ari Paavo Seitsonen
  - [CP2K:7346] Gnuplot for Distance vs Simulation Time Linda Sundarti
libint cp2k flag inconsistencies Johannes Wagner
- [CP2K:7353] libint cp2k flag inconsistencies Michael Banck
- [CP2K:7353] libint cp2k flag inconsistencies S Ling
Eigenvalue Kpoint. Albert de J.
- [CP2K:7356] Eigenvalue Kpoint. hut... at chem.uzh.ch
Velocity DCD file broken NORMAN GEIST
- Velocity DCD file broken Matthias Krack
  - Velocity DCD file broken Matt W
    - Velocity DCD file broken NORMAN GEIST
    - Velocity DCD file broken NORMAN GEIST
    - [CP2K:7380] Re: Velocity DCD file broken Krack Matthias (PSI)
    - [CP2K:7380] Re: Velocity DCD file broken NORMAN GEIST
    - [CP2K:7381] Re: Velocity DCD file broken Krack Matthias (PSI)
    - [CP2K:7381] Re: Velocity DCD file broken NORMAN GEIST
    - [CP2K:7384] Re: Velocity DCD file broken Krack Matthias (PSI)
Now accepting applications for Margaret Butler Fellowship Christopher Knight
Normal mode analysis and output of Hessian Manish Shetty
Pseudupotential with no electron on one atom Xun Wang
- Pseudupotential with no electron on one atom Samuel Andermatt
Getting rid of multiple imaginary frequencies after CI-NEB Calculation Natalie Austin
- [CP2K:7367] Getting rid of multiple imaginary frequencies after CI-NEB Calculation S Ling
  - [CP2K:7367] Getting rid of multiple imaginary frequencies after CI-NEB Calculation Natalie Austin
    - [CP2K:7370] Getting rid of multiple imaginary frequencies after CI-NEB Calculation S Ling
please help me smzhe... at imr.ac.cn
- please help me Samuel Andermatt
  - please help me smzhe... at imr.ac.cn
    - please help me Samuel Andermatt
    - please help me smzhe... at imr.ac.cn
atomes go far away from box in NVT simulation Conrad

Last message date: Sat Jan 30 10:02:00 UTC 2016
Archived on: Thu Mar 3 11:47:37 UTC 2022

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