September 2018 Archives by date

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Starting: Mon Sep 3 07:36:59 UTC 2018
Ending: Sun Sep 30 11:44:04 UTC 2018
Messages: 90

• Running the testsuite for all binaries   Alfio Lazzaro
• Some setting about magnetism   Tianshu Jiang in Beijing
• [CP2K:10688] CP2K 4.1 vs 6.1 Dispersion   James Dean
• Some setting about magnetism   Matt W
• [CP2K:10698] CP2K 4.1 vs 6.1 Dispersion   hut... at chem.uzh.ch
• [CP2K:10669] charged system   Nicolás Marcelo Rozas Castro
• Coordinate number   Nicolás Marcelo Rozas Castro
• Performance of cube file writing with MPI I/O   Ondrej Marsalek
• Some setting about magnetism   Tianshu Jiang in Beijing
• Performance of cube file writing with MPI I/O   Nico Holmberg
• GLOBAL-LOCAL thermostat   simin pahlavi
• [CP2K:10705] Performance of cube file writing with MPI I/O   Ondrej Marsalek
• NVT Cons Qty increases after pre-equilibration with NVE   Jerry Tanoury
• [CP2K:10705] Performance of cube file writing with MPI I/O   Nico Holmberg
• NVT Cons Qty increases after pre-equilibration with NVE   Marcella Iannuzzi
• Coordinate number   Marcella Iannuzzi
• Metadynamics variables,   Marcella Iannuzzi
• NVT Cons Qty increases after pre-equilibration with NVE   Jerry Tanoury
• Cp2k Iterations starts taking too much time on the HPC cluster   Raghav
• {Content?} [CP2K:10714] Cp2k Iterations starts taking too much time on the HPC cluster   Krack Matthias (PSI)
• Unphysical results with custom Mg basis set   Richard Fogarty
• {Content?} [CP2K:10714] Cp2k Iterations starts taking too much time on the HPC cluster   Raghav
• [CP2K:10716] Unphysical results with custom Mg basis set   Krack Matthias (PSI)
• Unphysical results with custom Mg basis set   Richard Fogarty
• Running CDFT Tutorial Calculation on Cluster   Nico Holmberg
• How to accelerate the calculation of pdos ?   Tianshu Jiang in Beijing
• Core-shell of OH- and constraint (G3X3) of SPC/E water   zuohen... at gmail.com
• How to accelerate the calculation of pdos ?   Matthias Krack
• [CP2K:9879] basis set format   Andrew Horsfield
• How to stop MD, if SCF (inner/outer) doesn't converge?   Sharma SRK Chaitanya Yamijala
• [CP2K:10714] Cp2k Iterations starts taking too much time on the HPC cluster   hut... at chem.uzh.ch
• Is the energy converged in NVE simulation?   zuohen... at gmail.com
• [CP2K:10724] basis set format   hut... at chem.uzh.ch
• How to accelerate the calculation of pdos ?   Tianshu Jiang in Beijing
• [CP2K:10729] Re: How to accelerate the calculation of pdos ?   Krack Matthias (PSI)
• [CP2K:10729] Re: How to accelerate the calculation of pdos ?   hut... at chem.uzh.ch
• SVN to Git migration: October, 2nd 2018   Tiziano Müller
• [CP2K:10725] How to stop MD, if SCF (inner/outer) doesn't converge?   hut... at chem.uzh.ch
• [CP2K:10732] How to stop MD, if SCF (inner/outer) doesn't converge?   Sharma SRK Chaitanya Yamijala
• cp2k build intel compilers   Stanislav Šimko
• K-Points and Extrapolation   M. Brehm
• cp2k build intel compilers   Stanislav Šimko
• [CP2K:10729] Re: How to accelerate the calculation of pdos ?   Tianshu Jiang in Beijing
• [CP2K:10729] Re: How to accelerate the calculation of pdos ?   Tianshu Jiang in Beijing
• AW: [CP2K:10738] Re: How to accelerate the calculation of pdos ?   Krack Matthias (PSI)
• cp2k build intel compilers   Alfio Lazzaro
• [CP2K:10738] Re: How to accelerate the calculation of pdos ?   Tianshu Jiang in Beijing
• Is the energy converged in NVE simulation?   zuohen... at gmail.com
• [CP2K:10742] Re: How to accelerate the calculation of pdos ?   Krack Matthias (PSI)
• cp2k_shell with srun   Geng Sun
• [CP2K:10745] cp2k_shell with srun   Ole Schütt
• [CP2K:10742] Re: How to accelerate the calculation of pdos ?   Tianshu Jiang in Beijing
• [CP2K:10736] Re: K-Points and Extrapolation   hut... at chem.uzh.ch
• Compiling CP2K 6.1 with OpenMPI 3.1.2   Margaret Davis
• Read the coefficients for the wave function from WFN files, and combine them   Daniele Ongari
• Problem in the preconditioner when using UKS   Daniele Ongari
• [CP2K:10742] Re: How to accelerate the calculation of pdos ?   Tianshu Jiang in Beijing
• [CP2K:10751] Re: How to accelerate the calculation of pdos ?   Krack Matthias (PSI)
• [CP2K:10750] Problem in the preconditioner when using UKS   hut... at chem.uzh.ch
• [CP2K:10749] Read the coefficients for the wave function from WFN files, and combine them   hut... at chem.uzh.ch
• Why doesn't the Cons Qty include the potential energy of shell (shell model) in NVE ensemble?   zuohen... at gmail.com
• cp2k build intel compilers   Stanislav Šimko
• [CP2K:10749] Read the coefficients for the wave function from WFN files, and combine them   Matt W
• AW: [CP2K:10755] Why doesn't the Cons Qty include the potential energy of shell (shell model) in NVE ensemble?   Krack Matthias (PSI)
• cp2k build intel compilers   Alfio Lazzaro
• cp2k build intel compilers   Stanislav Šimko
• cp2k build intel compilers   Stanislav Šimko
• cp2k build intel compilers   Alfio Lazzaro
• cp2k build intel compilers   Stanislav Šimko
• [CP2K:10755] Why doesn't the Cons Qty include the potential energy of shell (shell model) in NVE ensemble?   zuohen... at gmail.com
• Problem with VIBRATIONAL ANALYSIS memory when job submitted in cluster   Somananda Sanyal
• [CP2K:10750] Problem in the preconditioner when using UKS   Daniele Ongari
• [CP2K:10764] Why doesn't the Cons Qty include the potential energy of shell (shell model) in NVE ensemble?   Krack Matthias (PSI)
• Compiling CP2K 6.1 with OpenMPI 3.1.2   Matthias Krack
• [CP2K:10745] cp2k_shell with srun   Geng Sun
• [CP2K:10764] Why doesn't the Cons Qty include the potential energy of shell (shell model) in NVE ensemble?   zuohen... at gmail.com
• [CP2K-user] [CP2K:10763] Re: cp2k build intel compilers   贾建峰
• [CP2K-user] [CP2K:10763] Re: cp2k build intel compilers   Stanislav Šimko
• [CP2K-user] [CP2K:10763] Re: cp2k build intel compilers   Alfio Lazzaro
• [CP2K-user] Feature request - xTB from Grimme group   Jan-Niclas Luy
• [CP2K-user] [CP2K:9301] XC_HYB_MGGA_XC_WB97M_V functional in libxc   Stanislav Šimko
• [CP2K-user] [CP2K:10763] Re: cp2k build intel compilers   Stanislav Šimko
• [CP2K-user] [CP2K:10763] Re: cp2k build intel compilers   Alfio Lazzaro
• [CP2K-user] Calculating X-ray absorption spectra with hybrid functional   Chang Liu
• [CP2K-user] The orbital type in ATOM code   ningz... at gmail.com
• [CP2K-user] [CP2K:10774] Feature request - xTB from Grimme group   hut... at chem.uzh.ch
• [CP2K-user] [CP2K:10779] The orbital type in ATOM code   hut... at chem.uzh.ch
• [CP2K-user] Read the coefficients for the wave function from WFN files, and combine them   Daniele Ongari
• [CP2K-user] [CP2K:10745] cp2k_shell with srun   Brian Day
• [CP2K-user] QM/MM RESP - Very high relative error   franc... at gmail.com

Last message date: Sun Sep 30 11:44:04 UTC 2018
Archived on: Thu Mar 3 11:47:41 UTC 2022

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