July 2016 Archives by thread

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Starting: Fri Jul 1 06:36:00 UTC 2016
Ending: Sun Jul 31 13:22:19 UTC 2016
Messages: 147

• hello all   Samuel Andermatt
• CP2K binaries for 32bit Windows   brhr
  • CP2K binaries for 32bit Windows   brhr
    • [CP2K:7886] Re: CP2K binaries for 32bit Windows   Ole Schütt
  • CP2K binaries for 32bit Windows   brhr
• SCF, MD run-time verses atomic species.   Simiam Ghan
  • [CP2K:7883] SCF, MD run-time verses atomic species.   hut... at chem.uzh.ch
  • SCF, MD run-time verses atomic species.   Samuel Andermatt
• MD simulation of System which include of Nafion ionomer, NaCl, CH3OH, SiO2 fragment, H3O+ in the same time.   Dj MG
  • MD simulation of System which include of Nafion ionomer, NaCl, CH3OH, SiO2 fragment, H3O+ in the same time.   Conrad
  • MD simulation of System which include of Nafion ionomer, NaCl, CH3OH, SiO2 fragment, H3O+ in the same time.   Dj MG
    • MD simulation of System which include of Nafion ionomer, NaCl, CH3OH, SiO2 fragment, H3O+ in the same time.   Conrad
      • [CP2K:7901] Re: MD simulation of System which include of Nafion ionomer, NaCl, CH3OH, SiO2 fragment, H3O+ in the same time.   Dj MG
      • [CP2K:7901] Re: MD simulation of System which include of Nafion ionomer, NaCl, CH3OH, SiO2 fragment, H3O+ in the same time.   Conrad
      • [CP2K:7905] Re: MD simulation of System which include of Nafion ionomer, NaCl, CH3OH, SiO2 fragment, H3O+ in the same time.   Dj MG
      • [CP2K:7905] Re: MD simulation of System which include of Nafionionomer, NaCl, CH3OH, SiO2 fragment, H3O+ in the same time.   hqzhou
      • [CP2K:7905] Re: MD simulation of System which include of Nafionionomer, NaCl, CH3OH, SiO2 fragment, H3O+ in the same time.   Dj MG
• Running CP2K with multiple cores on Cygwin for Windows 7 32   Gary Tom
  • [CP2K:7888] Running CP2K with multiple cores on Cygwin for Windows 7 32   Iain Bethune
    • [CP2K:7888] Running CP2K with multiple cores on Cygwin for Windows 7 32   Gary Tom
• Sigma and Epsilon for LJ   Dj MG
• Program received signal SIGSEGV: Segmentation fault - invalid memory reference.   Dj MG
  • Program received signal SIGSEGV: Segmentation fault - invalid memory reference.   Samuel Andermatt
• STM + GAPW   Matt W
  • STM + GAPW   Marcella Iannuzzi
    • STM + GAPW   Matt W
• how to setup optimization allow cell parameters to vary?   wang xing
  • how to setup optimization allow cell parameters to vary?   Samuel Andermatt
    • how to setup optimization allow cell parameters to vary?   wang xing
• a question about constrained MD, shake algorithm and the free energy calculation using Lagrange multiplier   Fangyong Yan
  • a question about constrained MD, shake algorithm and the free energy calculation using Lagrange multiplier   Fangyong Yan
• Electric field as a function of distance from molecule   Gary Tom
• Energy of atomic oxgyen and smearing   Natalie Austin
  • Energy of atomic oxgyen and smearing   Matthias Krack
    • Energy of atomic oxgyen and smearing   Natalie Austin
      • Energy of atomic oxgyen and smearing   Matthias Krack
      • Energy of atomic oxgyen and smearing   Natalie Austin
      • Energy of atomic oxgyen and smearing   Matthias Krack
      • Energy of atomic oxgyen and smearing   Natalie Austin
• QMMM, AIMD-QMMM   Dj MG
  • [CP2K:7907] QMMM, AIMD-QMMM   hqzhou
  • QMMM, AIMD-QMMM   Dj MG
• Cp2k SCF convergence problem   Felipe Zapata
  • Cp2k SCF convergence problem   Matt W
• EFIELD_CUBE around molecule   Gary
• CP2K| Abnormal program termination, stopped by process number 0   Dj MG
• [CP2K:7840] Printing Core Charges for Bader analysis   David T
  • [CP2K:7915] Printing Core Charges for Bader analysis   Satish Kumar
  • [CP2K:7915] Printing Core Charges for Bader analysis   S Ling
• The specified OLD file <HFX_BASIS > cannot be opened. It does not exist.   Dj MG
  • The specified OLD file <HFX_BASIS > cannot be opened. It does not exist.   Conrad
    • The specified OLD file <HFX_BASIS > cannot be opened. It does not exist.   Dj MG
      • The specified OLD file <HFX_BASIS > cannot be opened. It does not exist.   Dj MG
• Grottus mechanism   Dj MG
  • [CP2K:7927] Grottus mechanism   Petko Petkov
  • Grottus mechanism   Dj MG
  • Grottus mechanism   huan... at mail.huji.ac.il
    • Grottus mechanism   Dj MG
      • Grottus mechanism   Dj MG
      • Grottus mechanism   huan... at mail.huji.ac.il
      • Grottus mechanism   Dj MG
      • Grottus mechanism   Dj MG
      • Grottus mechanism   huan... at mail.huji.ac.il
      • Grottus mechanism   Dj MG
      • Grottus mechanism   huan... at mail.huji.ac.il
      • Grottus mechanism   Dj MG
• Toolchain build for cp2k trunk: elpa-2015.11.001 compilation fails   Feng Lai
• Calculate the Molecular Orbital coefficient using OT   Felipe Zapata
• DIIS VS. CG   Dj MG
  • DIIS VS. CG   Conrad
• Basis set file name differs in the output and the input file   Tamás Bihari
  • Basis set file name differs in the output and the input file   huan... at mail.huji.ac.il
    • [CP2K:7962] Re: Basis set file name differs in the output and the input file   Tamás Bihari
• k-point in CP2K 3.0 for GGA functional   Xun Wang
  • k-point in CP2K 3.0 for GGA functional   Conrad
    • k-point in CP2K 3.0 for GGA functional   Xun Wang
      • k-point in CP2K 3.0 for GGA functional   Xun Wang
      • k-point in CP2K 3.0 for GGA functional   Conrad
      • k-point in CP2K 3.0 for GGA functional   Xun Wang
      • k-point in CP2K 3.0 for GGA functional   Conrad
• CP2K 2.4.0 with CUDA ... problems with compilation   la... at iu.edu
• error qmmm input   Dj MG
• [CP2K:7947] error qmmm input   Teodoro Laino
  • [CP2K:7947] error qmmm input   Dj MG
• GTH_BASIS_SETS CANNOT BE OPENED   Dj MG
  • GTH_BASIS_SETS CANNOT BE OPENED   huan... at mail.huji.ac.il
    • GTH_BASIS_SETS CANNOT BE OPENED   Conrad
      • GTH_BASIS_SETS CANNOT BE OPENED   Dj MG
  • GTH_BASIS_SETS CANNOT BE OPENED   Dj MG
    • GTH_BASIS_SETS CANNOT BE OPENED   Conrad
• stress tensor for meta GGA functionals   Wei Lai
  • [CP2K:7964] stress tensor for meta GGA functionals   hut... at chem.uzh.ch
• cp2k performance   Rizwan Nabi
  • cp2k performance   Conrad
    • cp2k performance   Rizwan Nabi
      • cp2k performance   Conrad
      • cp2k performance   Rizwan Nabi
      • cp2k performance   Samuel Andermatt
• Low barriers from CI-NEB calculations   Natalie Austin
  • Low barriers from CI-NEB calculations   Marcella Iannuzzi
    • Low barriers from CI-NEB calculations   Natalie Austin
      • Low barriers from CI-NEB calculations   Natalie Austin
    • Low barriers from CI-NEB calculations   Natalie Austin
      • Low barriers from CI-NEB calculations   Marcella Iannuzzi
      • Low barriers from CI-NEB calculations   Natalie Austin
      • Low barriers from CI-NEB calculations   Natalie Austin
• How to set up OPBE in cp2k   jia... at vt.edu
  • How to set up OPBE in cp2k   Conrad
    • How to set up OPBE in cp2k   jia... at vt.edu
      • How to set up OPBE in cp2k   Conrad
• CP2K calculator in ASE - generating output files   Satish Kumar
• setting grotthus mechasism visualization using vmd   Dj MG
  • setting grotthus mechasism visualization using vmd   Dj MG
• Centering coordinates for energy calculation   Gary
  • Centering coordinates for energy calculation   Matt W
    • Centering coordinates for energy calculation   Gary
• I have a problem with CPASSERT failed error in pw/pw_grids.F:881   Chris K. Lee
  • [CP2K:7989] I have a problem with CPASSERT failed error in pw/pw_grids.F:881   hut... at chem.uzh.ch
• QMMM simluation in CP2K   tuf6... at temple.edu
  • QMMM simluation in CP2K   Conrad
    • QMMM simluation in CP2K   Rolf David
• Grid lines in EFIELD_CUBE for single molecule   Gary
  • Grid lines in EFIELD_CUBE for single molecule   Samuel Andermatt
• segmentation fault when I run CP2k on mic   TheShabbyblue
  • [CP2K:8002] segmentation fault when I run CP2k on mic   Iain Bethune
    • [CP2K:8002] segmentation fault when I run CP2k on mic   Iain Bethune
• CP2K CUDA ERROR: OUT OF MEMORY   Aman Jindal
  • CP2K CUDA ERROR: OUT OF MEMORY   Alfio Lazzaro
• Air-water interface   samala nagaprasad reddy
• Strange behavior of NEB-CI on Marconi-Cineca   Roberto Gaspari
  • [CP2K:8008] Strange behavior of NEB-CI on Marconi-Cineca   Teodoro Laino
  • Strange behavior of NEB-CI on Marconi-Cineca   Roberto Gaspari
    • [CP2K:8012] Strange behavior of NEB-CI on Marconi-Cineca   Teodoro Laino
• Fix all internal coordinates during MD run   Mike Ruggiero
• Nudged Elastic Band (NEB, BAND): understanding and improving efficiency   Daniele Ongari
  • Nudged Elastic Band (NEB, BAND): understanding and improving efficiency   S. Ling
• Bias Exchange Metadynamics in CP2K with PLUMED   Ivan Gladich
• running cp2k   ABU YAYA
  • [CP2K:8018] running cp2k   Iain Bethune
  • running cp2k   ABU YAYA
• Metal adsorption on graphene   SaeeD PourasaD
• KPOINTS - Error CPASSERT in qs_collocate_density.F   Michele Gusso
  • [CP2K:8021] KPOINTS - Error CPASSERT in qs_collocate_density.F   hut... at chem.uzh.ch
• output tools with pycp2k   Caleb
• output files ALANINE.out is huge   tuf6... at temple.edu
• Regarding the availability of exchange correlation function   ravi rajom
• massive QMMM output file and system setup   tuf6... at temple.edu

Last message date: Sun Jul 31 13:22:19 UTC 2016
Archived on: Thu Mar 3 11:47:38 UTC 2022

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