November 2014 Archives by date

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Starting: Sun Nov 2 17:19:20 UTC 2014
Ending: Sat Nov 29 21:09:19 UTC 2014
Messages: 86

• Excited state molecular dynamics simulation using mixed QM/MM method   Buddhadev Maiti
• [CP2K:5809] Excited state molecular dynamics simulation using mixed QM/MM method   hut... at chem.uzh.ch
• printing frequency   Sohag Biswas
• [CP2K:5810] printing frequency   hut... at chem.uzh.ch
• Compiling with hwloc   Vedran Miletić
• Issue Compiling CP2K(POPT) - MPI + CUDA   Vedran Miletić
• [CP2K:5813] Compiling with hwloc   Christiane Pousa
• Temp control problem, OT convergence problem, Langevin dynamics SGCPMD   Bouzid Assil
• Removing DFTB interaction between particular atoms?   Rafael Soler-Crespo
• [CP2K:5817] Removing DFTB interaction between particular atoms?   Ralph Koitz
• [CP2K:5817] Removing DFTB interaction between particular atoms?   Rafael Soler-Crespo
• [CP2K:5819] Removing DFTB interaction between particular atoms?   Ralph Koitz
• [CP2K:5813] Compiling with hwloc   Vedran Miletić
• [CP2K:5821] Compiling with hwloc   Christiane Pousa
• [CP2K:5813] Compiling with hwloc   Ole Schütt
• Temp control problem, OT convergence problem, Langevin dynamics SGCPMD   Alex
• Box size in CP2K   Alex
• [CP2K:5825] Box size in CP2K   Bharat Sharma
• [CP2K:5825] Box size in CP2K   Alex
• [CP2K:5827] Box size in CP2K   Bharat Sharma
• [CP2K:5819] Removing DFTB interaction between particular atoms?   Rafael Soler-Crespo
• the energy jump in the Pt-single H2O system under the run_type of GEO_OPT   jiabo le
• Compilation problems   aldol
• [CP2K:5829] Removing DFTB interaction between particular atoms?   Ralph Koitz
• Compilation problems   Matthias Krack
• [CP2K:5833] Re: Compilation problems   chandan patel
• the effect of XC_GRID section   jiabo le
• [CP2K:5813] Compiling with hwloc   Vedran Miletić
• Oscillator Strength in CP2K output   Pralok K Samanta
• [CP2K:5835] the effect of XC_GRID section   hut... at chem.uzh.ch
• [CP2K:5837] Oscillator Strength in CP2K output   hut... at chem.uzh.ch
• [CP2K:5813] Compiling with hwloc   Vedran Miletić
• CP2K UK Users Meeting - 6th Feb 2015   Iain Bethune
• Issue with running CP2K on multi-GPU node   Abhishek Bagusetty
• Pt bulk Cell-optimization   jiabo le
• [CP2K:5813] Compiling with hwloc   Vedran Miletić
• Issue with running CP2K on multi-GPU node   Vedran Miletić
• Pt bulk Cell-optimization   Samuel Andermatt
• [CP2K:5813] Compiling with hwloc   Ole Schütt
• Issue with running CP2K on multi-GPU node   Ole Schütt
• Issue with running CP2K on multi-GPU node   Vedran Miletić
• cp2k-2_5 regtesting: 27 tests failed as RUNTIME FAIL.   Koushik Chatterjee
• Performance Issue on GPU   Narsimha Reddy
• [CP2K:5850] cp2k-2_5 regtesting: 27 tests failed as RUNTIME FAIL.   Iain Bethune
• Performance Issue on GPU   Samuel Andermatt
• Raman spectrum using real time propagation   mohamed khuili
• Fixing a bond in DFT   Wei
• [CP2K:5850] cp2k-2_5 regtesting: 27 tests failed as RUNTIME FAIL.   Koushik Chatterjee
• Fixing a bond in DFT   Andreas Funk
• [CP2K:5854] Raman spectrum using real time propagation   Mathieu Salanne
• Raman spectrum using real time propagation   Marcella Iannuzzi
• Raman spectrum using real time propagation   mohamed khuili
• GEOMETRY wrong or EMAX_SPLINE too small   Chris Lee
• [CP2K:5861] GEOMETRY wrong or EMAX_SPLINE too small   Ralph Koitz
• [CP2K:5861] GEOMETRY wrong or EMAX_SPLINE too small   Chris Lee
• Issue with running CP2K on multi-GPU node   Abhishek Bagusetty
• How to choose "MIN_DISP" value for metadynamics simulation   Abhi
• [CP2K:5856] cp2k-2_5 regtesting: 27 tests failed as RUNTIME FAIL.   Iain Bethune
• Issue with running CP2K on multi-GPU node   Ole Schütt
• [CP2K:5830] the energy jump in the Pt-single H2O system under the run_type of GEO_OPT   Ali KACHMAR
• About applying electric field in CP2K   JQ
• Performance Issue on GPU   Samuel Andermatt
• difference between "absorption cross section" and "absorbance"   mohamed khuili
• Issue with running CP2K on multi-GPU node   Andreas Glöss
• reaction energies and box sizes   Geoffrey Wood
• [CP2K:5925] Re: Performance Issue on GPU   Narsimha Reddy
• [CP2K:5925] Re: Performance Issue on GPU   Samuel Andermatt
• [CP2K:5874] Re: Performance Issue on GPU   Michael Banck
• [CP2K:5874] Re: Performance Issue on GPU   Ole Schütt
• Fixing a bond in DFT   Wei
• OT vs. diagonalization   mpol
• [CP2K:5878] OT vs. diagonalization   Ari Paavo Seitsonen
• problem in FIST calculations of calcite (NaNs after 1st step)   Wojtek
• Bug/Undefined-behaviour with RESTARTing jobs   Abhishek Bagusetty
• basis set generation   satya
• [CP2K:5882] basis set generation   Ari Paavo Seitsonen
• [CP2K:5878] OT vs. diagonalization   mpol
• Printing MO eigenvalues   Bin Gu
• Pseudo potential regex example   Geoffrey Wood
• MIN_DISP unit   mark
• [CP2K:5886] Pseudo potential regex example   hut... at chem.uzh.ch
• High-frequncy oscillations in a NPT ensemble   Ider
• problem in FIST calculations of calcite (NaNs after 1st step)   Matt W
• Two problems of the PDOS calculation in ab intito MD   Bin Gu
• GTH basis set for Pb with 5d10 included in valence   Andrey Mysovsky
• The SCF doesnot converge, using diagonalization   Zhendong Guo

Last message date: Sat Nov 29 21:09:19 UTC 2014
Archived on: Thu Mar 3 11:47:34 UTC 2022

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