November 2017 Archives by thread

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Starting: Wed Nov 1 06:36:06 UTC 2017
Ending: Thu Nov 30 15:38:45 UTC 2017
Messages: 146

• [CP2K:9611] KEEP_ANGLES not possible in CELL_OPT using BFGS   Krack Matthias (PSI)
• MP2 CPASSERT failed   katarína stančiaková
  • MP2 CPASSERT failed   Vladimir Rybkin
• No speedup using Intel MKL libraries?   Faraz H
  • No speedup using Intel MKL libraries?   Alfio Lazzaro
  • No speedup using Intel MKL libraries?   Faraz H
    • No speedup using Intel MKL libraries?   Alfio Lazzaro
      • No speedup using Intel MKL libraries?   Faraz H
      • No speedup using Intel MKL libraries?   Alfio Lazzaro
• PM6 Mulliken charges   Stanislav Šimko
  • [CP2K:9616] PM6 Mulliken charges   hut... at chem.uzh.ch
    • [CP2K:9616] PM6 Mulliken charges   Stanislav Šimko
• DFT calculated in the crystal phase(periodic boundary conditions).   Taha55
• CP2K output files during mixed force evaluations   Jadzia
  • CP2K output files during mixed force evaluations   Jadzia
    • [CP2K:9630] Re: CP2K output files during mixed force evaluations   Krack Matthias (PSI)
  • CP2K output files during mixed force evaluations   Jadzia
• FIST: BONDS, Angles from PSF: Old BOND Count, New BOND Count.   ganta.pra... at gmail.com
• FIST: BONDS, ANGLES from PSF error. Old BOND Count, New BOND Count in o/p   ganta.pra... at gmail.com
• The charge set for QM/MM simulation in CP2K   luju... at gmail.com
  • [CP2K:9622] The charge set for QM/MM simulation in CP2K   hut... at chem.uzh.ch
• [CP2K:9604] Re: too high binding energy   eft rsd
• [CP2K:9321] Regarding BOMD run of charged system   luju... at gmail.com
  • [CP2K:9321] Regarding BOMD run of charged system   Rakesh Pant
  • [CP2K:9624] Regarding BOMD run of charged system   hut... at chem.uzh.ch
    • [CP2K:9626] Regarding BOMD run of charged system   lujunbo15
• The charge set for QM/MM MD simulation   luju... at gmail.com
  • The charge set for QM/MM MD simulation   Jincheng Liu
  • [CP2K:9624] The charge set for QM/MM MD simulation   Teodoro Laino
    • [CP2K:9644] The charge set for QM/MM MD simulation   Junbo Lu
      • [CP2K:9645] The charge set for QM/MM MD simulation   Teodoro Laino
      • [CP2K:9646] The charge set for QM/MM MD simulation   Junbo Lu
• Problem of metadynamics simulation in CP2K   luju... at gmail.com
• Additional cell symmetry and bug fixed   Tobias Binninger
  • [CP2K:9634] Additional cell symmetry and bug fixed   Krack Matthias (PSI)
• a bug in hfx_energy_potential.F for multiple HF sections   Hanning Chen
  • [CP2K:9636] a bug in hfx_energy_potential.F for multiple HF sections   hut... at chem.uzh.ch
• print Hessian in vibrational analysis calculation   Ada Sedova
• ANNEALING for a VARIABLE CELL   tfran... at gmail.com
  • [CP2K:9643] ANNEALING for a VARIABLE CELL   Krack Matthias (PSI)
    • [CP2K:9643] ANNEALING for a VARIABLE CELL   tfran... at gmail.com
      • [CP2K:9643] ANNEALING for a VARIABLE CELL   Marcella Iannuzzi
      • [CP2K:9643] ANNEALING for a VARIABLE CELL   tfran... at gmail.com
• restart files not printed   eft rsd
  • restart files not printed   James Dean
    • [CP2K:9652] Re: restart files not printed   eft rsd
      • [CP2K:9652] Re: restart files not printed   Vladimir Rybkin
• OpenBLAS not working with cp2k?   Jörg Saßmannshausen
  • OpenBLAS not working with cp2k?   Alfio Lazzaro
    • [CP2K:9656] Re: OpenBLAS not working with cp2k?   Ari Paavo Seitsonen
    • [CP2K:9656] Re: OpenBLAS not working with cp2k?   Jörg Saßmannshausen
• GW approximation on bulk water   Fernan Saiz
• convergence strategy for open-shell system   luju... at gmail.com
  • convergence strategy for open-shell system   Yingchun Zhang
• CP2K User Meeting 2018   iain.b... at stfc.ac.uk
• GPL missing?   Leopold Talirz
  • [CP2K:9663] GPL missing?   hut... at chem.uzh.ch
    • [CP2K:9664] GPL missing?   Michael Banck
• Hydration energy of metal ion   luju... at gmail.com
• O-H bond of water breaking when doing QM/MM MD   luju... at gmail.com
  • O-H bond of water breaking when doing QM/MM MD   James Dean
• SCAN FUNCTIONALS   蒋宁
  • [CP2K:9668] SCAN FUNCTIONALS   hut... at chem.uzh.ch
    • [CP2K:9669] SCAN FUNCTIONALS   蒋宁
      • [CP2K:9669] SCAN FUNCTIONALS   polla... at gmail.com
• Input file   Sushi
  • Input file   Vladimir Rybkin
• Conflict in parameters of unit cell after CELL_OPTIMIZATION   Amin
  • Conflict in parameters of unit cell after CELL_OPTIMIZATION   Matt W
    • Conflict in parameters of unit cell after CELL_OPTIMIZATION   Amin
      • Conflict in parameters of unit cell after CELL_OPTIMIZATION   Matt W
      • Conflict in parameters of unit cell after CELL_OPTIMIZATION   Amin
      • Conflict in parameters of unit cell after CELL_OPTIMIZATION   Matt W
      • Conflict in parameters of unit cell after CELL_OPTIMIZATION   Amin
      • Conflict in parameters of unit cell after CELL_OPTIMIZATION   Mengzi Zhou
      • Conflict in parameters of unit cell after CELL_OPTIMIZATION   Amin
• Unit of OMEGA in HFX shortrange potential?   Tobias Binninger
  • [CP2K:9676] Unit of OMEGA in HFX shortrange potential?   hut... at chem.uzh.ch
    • [CP2K:9676] Unit of OMEGA in HFX shortrange potential?   Tobias Binninger
• force_matching and core/shell   Wei Lai
• nmr spectrum   David T
• RAMAN spectrum from AIMD   ION SUCH
• Multiplicity for Magnetic properties   Mengjia He
  • [CP2K:9689] Multiplicity for Magnetic properties   蒋宁
    • [CP2K:9689] Multiplicity for Magnetic properties   Mengjia He
• MULTIPLICITY for ferromagnetic   Mengjia He
• What is the use of "CELL_REF"?   William Tao
  • [CP2K:9690] What is the use of "CELL_REF"?   hut... at chem.uzh.ch
• grap.sopt with more than 4 colvars   jts2t... at gmail.com
• CP2K does not print COLVAR in every MD step   luju... at gmail.com
  • CP2K does not print COLVAR in every MD step   jts2t... at gmail.com
  • CP2K does not print COLVAR in every MD step   Yingchun Zhang
• Radius for MM kinds when doing GEEP QM/MM   luju... at gmail.com
  • Radius for MM kinds when doing GEEP QM/MM   Yingchun Zhang
• FIST - Morse coulombic subtraction and Genpot Funtion units   ganta.pra... at gmail.com
• How to add external field using READ_FROM_CUBE subsection ?   jts2t... at gmail.com
  • How to add external field using READ_FROM_CUBE subsection ?   Matt W
    • How to add external field using READ_FROM_CUBE subsection ?   jts2t... at gmail.com
      • How to add external field using READ_FROM_CUBE subsection ?   Marcella Iannuzzi
      • How to add external field using READ_FROM_CUBE subsection ?   jts2t... at gmail.com
• Hirshfeld charge of MoS2 in cp2k   anyu... at gmail.com
  • Hirshfeld charge of MoS2 in cp2k   Gabriele
    • Hirshfeld charge of MoS2 in cp2k   anyu... at gmail.com
      • Hirshfeld charge of MoS2 in cp2k   Gabriele
• DFTB skf files input   Sushi
  • [CP2K:9704] DFTB skf files input   hut... at chem.uzh.ch
• Segmentation fault bug in hybrid functional HFX calculations   Tobias Binninger
  • Segmentation fault bug in hybrid functional HFX calculations   Matt W
    • Segmentation fault bug in hybrid functional HFX calculations   Tobias Binninger
• out of memory error when running normal modes   Ada Sedova
• cp2k does not evoke plumed at first step?   Chenghan
• How to add smooth wall(Morse potential) in QM NPT MD?   Jian Jiang
  • How to add smooth wall(Morse potential) in QM NPT MD?   jts2t... at gmail.com
    • How to add smooth wall(Morse potential) in QM NPT MD?   Jian Jiang
• ADMM basis for Fe   Tobias Binninger
  • [CP2K:9715] ADMM basis for Fe   S Ling
    • [CP2K:9715] ADMM basis for Fe   Tobias Binninger
• Warning in connectivity generation   Alex
  • Warning in connectivity generation   Marcella Iannuzzi
  • Warning in connectivity generation   Gabriele
    • [CP2K:9720] Re: Warning in connectivity generation   Alex
      • [CP2K:9720] Re: Warning in connectivity generation   Alex
      • [CP2K:9720] Re: Warning in connectivity generation   Gabriele
      • [CP2K:9723] Re: Warning in connectivity generation   Alex
• Convergence Problem of Energy Calculation   robinz... at gmail.com
  • [CP2K:9728] Convergence Problem of Energy Calculation   hut... at chem.uzh.ch
    • [CP2K:9728] Convergence Problem of Energy Calculation   robinz... at gmail.com
• compilation problems or not depending on the machine with the # symbol   David Lopez
  • compilation problems or not depending on the machine with the # symbol   Alfio Lazzaro
• cp2k.ssmp maximum number of threads?   Vedran Miletić
  • [CP2K:9731] cp2k.ssmp maximum number of threads?   hut... at chem.uzh.ch
  • cp2k.ssmp maximum number of threads?   Faraz H
    • cp2k.ssmp maximum number of threads?   Vedran Miletić
      • cp2k.ssmp maximum number of threads?   Faraz H
• Help   Lodvert TCHIBOTA POATY
• How to add the number of grid point in the *.cube file ?   jts2t... at gmail.com
  • How to add the number of grid point in the *.cube file ?   Matt W
    • How to add the number of grid point in the *.cube file ?   jts2t... at gmail.com
• core ionization energy   Luca
• SCF error about cholesky decomposition failed   luju... at gmail.com
  • [CP2K:9740] SCF error about cholesky decomposition failed   Tiziano Müller
• dfunct code   Sushi
• Force matching with prmtop files   Bartholomeo Pietzu
  • Force matching with prmtop files   Bartholomeo Pietzu
• CP2K in macos highsierra   Ghadafi Muhamad
  • [CP2K:9747] CP2K in macos highsierra   iain.b... at stfc.ac.uk

Last message date: Thu Nov 30 15:38:45 UTC 2017
Archived on: Thu Mar 3 11:47:40 UTC 2022

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