April 2016 Archives by subject

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Starting: Fri Apr 1 05:28:13 UTC 2016
Ending: Mon Apr 25 12:08:58 UTC 2016
Messages: 70

• [CP2K:7622] How to choose the NGRIDS in &MGRID   Huan Wang
• [CP2K:7646] Re: Good references for learning CP2K program   sudipta sinha
• [CP2K:7659] Re: hybrid dft   Rizwan Nabi
• [CP2K:7659] Re: hybrid dft   Sergey Chulkov
• [CP2K:7665] Re: CP2K compiling on CRAYXC40 - cuda version using gnu compiler   Aman Jindal
• [CP2K:7665] Re: CP2K compiling on CRAYXC40 - cuda version using gnu compiler   Alfio Lazzaro
• [CP2K:7670] Example for dynamic load imbalances   Iain Bethune
• [CP2K:7672] Re: CP2K compiling on CRAYXC40 - cuda version using gnu compiler   Aman Jindal
• [CP2K:7672] Re: CP2K compiling on CRAYXC40 - cuda version using gnu compiler   Alfio Lazzaro
• [CP2K:7673] constraining atomic positions in minima hopping   Ole Schütt
• [CP2K:7675] Re: CP2K compiling on CRAYXC40 - cuda version using gnu compiler   Aman Jindal
• [CP2K:7675] Re: CP2K compiling on CRAYXC40 - cuda version using gnu compiler   DEC014
• [CP2K:7678] Transition state searches with Dimer method   Jörg Saßmannshausen
• [CP2K:7681] Re: CP2K compiling on CRAYXC40 - cuda version using gnu compiler   Aman Jindal
• [CP2K:7687] Re: error while running cp2k jobs - Program received signal SIGILL   Aman Jindal
• [CP2K:7687] Re: error while running cp2k jobs - Program received signal SIGILL   Samuel Andermatt
• [CP2K:7696] Re: error while running cp2k jobs - Program received signal SIGILL   Aman Jindal
• [CP2K:7696] Re: error while running cp2k jobs - Program received signal SIGILL   Alfio Lazzaro
• [CP2K:7698] Setting up QMMM simulation (much slower than QM part only)   Teodoro Laino
• [CP2K:7698] Setting up QMMM simulation (much slower than QM part only)   jonas.va... at uantwerpen.be
• [CP2K:7699] ERROR in fft_radix_operations (MODULE fft_tools)   hut... at chem.uzh.ch
• [CP2K:7701] ERROR in fft_radix_operations (MODULE fft_tools)   Jörg Saßmannshausen
• [CP2K:7704] Setting up QMMM simulation (much slower than QM part only)   Teodoro Laino
• [CP2K:7708] Compilation bug   Jörg Saßmannshausen
• BECKE_RESTRAINT/DDAPC_RESTRAINT   W.R.
• calculate Helmholtz free energy and zero-point energy using cp2k   Xun Wang
• comparison of psmp and popt (with and without openmp)   Samuel Andermatt
• Compilation bug   Артём Самцевич
• constraining atomic positions in minima hopping   Christopher Michael Mauney
• Convergence check not plotted in NEB output   Tobias Kraemer
• CP2K compiling on CRAYXC40 - cuda version using gnu compiler   Aman Jindal
• CP2K compiling on CRAYXC40 - cuda version using gnu compiler   Samuel Andermatt
• CP2K compiling on CRAYXC40 - cuda version using gnu compiler   Aman Jindal
• CP2K compiling on CRAYXC40 - cuda version using gnu compiler   Aman Jindal
• DFTB3, Radial Distribution Function, Only O and H parameters   Egon Campos
• ERROR in fft_radix_operations (MODULE fft_tools)   Jörg Saßmannshausen
• Error when using MO_CUBES   eft rsd
• Error when using MO_CUBES   eft rsd
• Error when using MO_CUBES   Matt W
• error while running cp2k jobs - Program received signal SIGILL   Aman Jindal
• error while running cp2k jobs - Program received signal SIGILL   Samuel Andermatt
• Example for dynamic load imbalances   Martin Küttler
• from cp2k 2.4 to 2.5 (stampede) "raman/IR tutorial"   Samuel Andermatt
• Good references for learning CP2K program   sudipta sinha
• Good references for learning CP2K program   huan... at mail.huji.ac.il
• help me: compile undefined reference ...   sudipta sinha
• how make value of HOMO - LUMO gap higher?   Rieska Amilia
• How to fix the dihedral angle during the AIMD simulation with CP2K/Quickstep?   huan... at mail.huji.ac.il
• how to get the correlation energy and exchange energy parts from DFT calculation?   Xun Wang
• how to get the correlation energy and exchange energy parts from DFT calculation?   Samuel Andermatt
• how to get the correlation energy and exchange energy parts from DFT calculation?   Xun Wang
• hybrid dft   Rizwan Nabi
• hybrid dft   Sergey Chulkov
• LIBXSMM 1.2 released   Hans Pabst
• Maximum Overlap Method and Geometry Optimization   Al-Moatasem El-Sayed
• Maximum Overlap Method and Geometry Optimization   Matt W
• Parallel CP2K installation using MKL   권대운
• Parallel CP2K installation using MKL   Andreas Glöss
• Parallel CP2K installation using MKL   Andreas Glöss
• Parallel CP2K installation using MKL   권대운
• QM calculation   mohammad roostaie
• REFTRAJ bugs   Toon Verstraelen
• Serious convergence problem (Au and CeO2 mixed system)   Yong Li
• Setting individual restraints for various atoms   Florian Gisdon
• Setting individual restraints for various atoms   Florian Gisdon
• Setting up QMMM simulation (much slower than QM part only)   jonas.va... at uantwerpen.be
• Transition state searches with Dimer method   Tobias Kraemer
• Transition state searches with Dimer method   Matt W
• visualizing dftb orbital density   eft rsd
• Why is total dipole printed in general output file different from that printed in designated .Dipole file?   Eero Holmström

Last message date: Mon Apr 25 12:08:58 UTC 2016
Archived on: Thu Mar 3 11:47:37 UTC 2022

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