March 2018 Archives by thread

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Starting: Thu Mar 1 06:43:06 UTC 2018
Ending: Tue Mar 27 07:38:18 UTC 2018
Messages: 93

• convergency problem using SCAN+rVV10   huy pham
  • [CP2K:10044] convergency problem using SCAN+rVV10   hut... at chem.uzh.ch
  • [CP2K:10044] convergency problem using SCAN+rVV10   hut... at chem.uzh.ch
    • [CP2K:10044] convergency problem using SCAN+rVV10   huy pham
• compile cp2k with gcc/6.2.0 and openmpi/gcc/6.2.0/3.0.0   Fernan Saiz
  • compile cp2k with gcc/6.2.0 and openmpi/gcc/6.2.0/3.0.0   Fernan Saiz
  • [CP2K:10045] compile cp2k with gcc/6.2.0 and openmpi/gcc/6.2.0/3.0.0   Jerry Tanoury
    • [CP2K:10047] compile cp2k with gcc/6.2.0 and openmpi/gcc/6.2.0/3.0.0   Fernan Saiz
      • [CP2K:10047] compile cp2k with gcc/6.2.0 and openmpi/gcc/6.2.0/3.0.0   Alfio Lazzaro
      • [CP2K:10050] compile cp2k with gcc/6.2.0 and openmpi/gcc/6.2.0/3.0.0   Fernan Saiz
      • [CP2K:10050] compile cp2k with gcc/6.2.0 and openmpi/gcc/6.2.0/3.0.0   Alfio Lazzaro
      • [CP2K:10054] compile cp2k with gcc/6.2.0 and openmpi/gcc/6.2.0/3.0.0   Fernan Saiz
• [CP2K:10042] Re: libint-2.2.2 error when building CP2K 5.1 with Intel Composer 2017 update5   Jerry Tanoury
  • [CP2K:10042] Re: libint-2.2.2 error when building CP2K 5.1 with Intel Composer 2017 update5   Alfio Lazzaro
    • [CP2K:10047] Re: libint-2.2.2 error when building CP2K 5.1 with Intel Composer 2017 update5   Jerry Tanoury
      • [CP2K:10047] Re: libint-2.2.2 error when building CP2K 5.1 with Intel Composer 2017 update5   Alfio Lazzaro
      • [CP2K:10053] Re: libint-2.2.2 error when building CP2K 5.1 with Intel Composer 2017 update5   Jerry Tanoury
• TM functional   Luca
  • [CP2K:10057] TM functional   hut... at chem.uzh.ch
    • [CP2K:10057] TM functional   Luca
      • [CP2K:10060] TM functional   hut... at chem.uzh.ch
• umbrella sampling using plumed in cp2k   Yuke Li
  • umbrella sampling using plumed in cp2k   Yingchun Zhang
    • umbrella sampling using plumed in cp2k   Yuke Li
      • umbrella sampling using plumed in cp2k   Conrad
      • umbrella sampling using plumed in cp2k   Luiz Fernando Lopes Oliveira
• About the settings of the COLVAR in cp2k   Kevin Chiang
  • About the settings of the COLVAR in cp2k   Marcella Iannuzzi
• CP2K include centroid molecular dynamics?   lbb10... at gmail.com
• DFTB3 SK_FILE fromat   Sal
  • [CP2K:10068] DFTB3 SK_FILE fromat   hut... at chem.uzh.ch
    • [CP2K:10068] DFTB3 SK_FILE fromat   Sal
      • [CP2K:10070] DFTB3 SK_FILE fromat   hut... at chem.uzh.ch
• Excited state geometric optimization and maximum overlap method   Yifei Shi
  • Excited state geometric optimization and maximum overlap method   Matt W
    • Excited state geometric optimization and maximum overlap method   Yifei Shi
• CP2K reads and writes the correct atomic coordinates   David T
  • CP2K reads and writes the correct atomic coordinates   Matt W
    • CP2K reads and writes the correct atomic coordinates   David T
      • [CP2K:10076] Re: CP2K reads and writes the correct atomic coordinates   Tiziano Müller
      • [CP2K:10076] Re: CP2K reads and writes the correct atomic coordinates   David T
      • [CP2K:10076] Re: CP2K reads and writes the correct atomic coordinates   Matt W
• Geometry Optimization of ATP   Kavita
  • Geometry Optimization of ATP   Marcella Iannuzzi
• how to implement coulombic subtraction in Morse potential   zuohen... at gmail.com
  • how to implement coulombic subtraction in Morse potential   zuohen... at gmail.com
    • how to implement coulombic subtraction in Morse potential   Matt W
• FIST - Morse coulombic subtraction and Genpot Funtion units   zuohen... at gmail.com
  • FIST - Morse coulombic subtraction and Genpot Funtion units   ganta.pra... at gmail.com
• [CP2K:9999] Find Coulomb integral subroutine   tao yu
  • [CP2K:10090] Find Coulomb integral subroutine   hut... at chem.uzh.ch
• Fist neighbor list problem   robinz... at gmail.com
• Jumps in potential energy in ad- buffer force QM/MM simulations   Rahul Hardikar
  • [CP2K:10094] Jumps in potential energy in ad- buffer force QM/MM simulations   Noam Bernstein
    • [CP2K:10094] Jumps in potential energy in ad- buffer force QM/MM simulations   Rahul Hardikar
• Plot band structure !   Tianshu Jiang in Beijing
  • Plot band structure !   Junbo Chen
    • Plot band structure !   Tianshu Jiang in Beijing
    • Plot band structure !   Tianshu Jiang in Beijing
      • [CP2K:10102] Re: Plot band structure !   Tiziano Müller
      • [CP2K:10102] Re: Plot band structure !   Tianshu Jiang in Beijing
• Issues with CP2K 6 and linking additional libs   Luiz Fernando Lopes Oliveira
  • Issues with CP2K 6 and linking additional libs   Yingchun Zhang
    • [CP2K:10103] Re: Issues with CP2K 6 and linking additional libs   Luiz Oliveira
      • [CP2K:10103] Re: Issues with CP2K 6 and linking additional libs   Alfio Lazzaro
      • [CP2K:10103] Re: Issues with CP2K 6 and linking additional libs   Luiz Fernando Lopes Oliveira
      • [CP2K:10103] Re: Issues with CP2K 6 and linking additional libs   Alfio Lazzaro
• cp2k hangs with large system   Fernan Saiz
  • cp2k hangs with large system   Yingchun Zhang
    • [CP2K:10109] Re: cp2k hangs with large system   Fernan Saiz
      • [CP2K:10109] Re: cp2k hangs with large system   Nico Holmberg
  • cp2k hangs with large system   Wei Lai
    • cp2k hangs with large system   Alfio Lazzaro
      • [CP2K:10115] Re: cp2k hangs with large system   iain.b... at stfc.ac.uk
      • [CP2K:10115] Re: cp2k hangs with large system   Fernan Saiz
      • [CP2K:10115] Re: cp2k hangs with large system   Alfio Lazzaro
• wB97X-rV with ADMM   huy pham
  • wB97X-rV with ADMM   Nico Holmberg
• CP2K Intel Compiler Build Issues   Zeke P
  • CP2K Intel Compiler Build Issues   Nico Holmberg
    • CP2K Intel Compiler Build Issues   Zeke P
      • CP2K Intel Compiler Build Issues   Alfio Lazzaro
• DFT calculation which is the better using Gaussian or CP2K?. Is it CP2K worth it?   not.ma... at gmail.com
  • [CP2K:10121] DFT calculation which is the better using Gaussian or CP2K?. Is it CP2K worth it?   hut... at chem.uzh.ch
  • DFT calculation which is the better using Gaussian or CP2K?. Is it CP2K worth it?   Anton Kudelin
• Printing MO CUBE files   Gary
  • Printing MO CUBE files   Nico Holmberg
    • Printing MO CUBE files   Gary
      • Printing MO CUBE files   Nico Holmberg
      • Printing MO CUBE files   Gary
• [CP2K:7015] path-integral MD using PINT   lbb10... at gmail.com
• A bug for CELL_OPT with DFT-D3?   贾建峰
• Computational Chemistry meets Artificial Intelligence CC2AI 13-15 June 2018 EPFL, Lausanne - Switzerland   Murat Kiliç

Last message date: Tue Mar 27 07:38:18 UTC 2018
Archived on: Thu Mar 3 11:47:41 UTC 2022

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