September 2017 Archives by date

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Starting: Fri Sep 1 13:16:11 UTC 2017
Ending: Sat Sep 30 20:26:49 UTC 2017
Messages: 177

• [CP2K:8103] CP2k 3.0 compile error with mkl and intel mpi   Leopold Talirz
• First time (last year) properly running input file, molecule stable but the same Input file today running molecules bond is broken and molecule collapse.   Maiyel vaganan
• [CP2K:9344] First time (last year) properly running input file, molecule stable but the same Input file today running molecules bond is broken and molecule collapse.   hut... at chem.uzh.ch
• Fully periodic QM/MM simulations   Jadzia
• Bulding CP2K with CUDA (Ubuntu 16.04)   Henrique Junior
• Bulding CP2K with CUDA (Ubuntu 16.04)   Andreas Glöss
• Best way to convert LAMMPS ReaxFF file to CP2K-compatible file?   Yingchun Zhang
• Fully periodic QM/MM simulations   Matt W
• [CP2K:9348] Re: Bulding CP2K with CUDA (Ubuntu 16.04)   Henrique C. S. Junior
• [CP2K:9348] Re: Bulding CP2K with CUDA (Ubuntu 16.04)   Andreas Glöss
• Optimizing Geometry AND Unitary cell   jts2t... at gmail.com
• The energy of the whole system in a QMMM simulation   jts2t... at gmail.com
• Fully periodic QM/MM simulations   Jadzia
• [CP2K:9352] Re: Bulding CP2K with CUDA (Ubuntu 16.04)   Henrique C. S. Junior
• [CP2K:9331] Optimizing Geometry AND Unitary cell   Steve Schmerler
• [CP2K:9331] Optimizing Geometry AND Unitary cell   Henrique Junior
• Fully periodic QM/MM simulations   Jadzia
• The energy of the whole system in a QMMM simulation   Jadzia
• Compiling CP2K 4.1 on Ubuntu 16.04   Jadzia
• Fully periodic QM/MM simulations   Matt W
• [CP2K:9361] Re: Compiling CP2K 4.1 on Ubuntu 16.04   riddick82
• [CP2K:9361] Re: Compiling CP2K 4.1 on Ubuntu 16.04   Jadzia
• Fully periodic QM/MM simulations   Jadzia
• Fully periodic QM/MM simulations   Matt W
• [CP2K:9361] Re: Compiling CP2K 4.1 on Ubuntu 16.04   Henrique C. S. Junior
• The energy of the whole system in a QMMM simulation   jts2t... at gmail.com
• The energy of the whole system in a QMMM simulation   Jadzia
• The energy of the whole system in a QMMM simulation   Matt W
• building cp2k 4.1 on a cray with cuda: DBCSR issues   Ada Sedova
• The energy of the whole system in a QMMM simulation   jts2t... at gmail.com
• The energy of the whole system in a QMMM simulation   jts2t... at gmail.com
• building cp2k 4.1 on a cray with cuda: DBCSR issues   Andreas Glöss
• Fully periodic QM/MM simulations   Jadzia
• The energy of the whole system in a QMMM simulation   Matt W
• dftb-Hirschfeld charges not available   Kit Tang
• [CP2K:9374] Re: building cp2k 4.1 on a cray with cuda: DBCSR issues   Ada Sedova
• [CP2K:9374] Re: building cp2k 4.1 on a cray with cuda: DBCSR issues   Andreas Glöss
• [CP2K:9379] Re: building cp2k 4.1 on a cray with cuda: DBCSR issues   Ada Sedova
• "quadrupole" corrections for non-neutral systems?   Peng
• The energy of the whole system in a QMMM simulation   jts2t... at gmail.com
• The energy of the whole system in a QMMM simulation   Jadzia
• The energy of the whole system in a QMMM simulation   jts2t... at gmail.com
• The energy of the whole system in a QMMM simulation   Jadzia
• Fully periodic QM/MM simulations   Jadzia
• The energy of the whole system in a QMMM simulation   jts2t... at gmail.com
• dipole matrices   Luca
• Fully periodic QM/MM simulations   Yingchun Zhang
• Fully periodic QM/MM simulations   Jadzia
• [CP2K:9379] Re: building cp2k 4.1 on a cray with cuda: DBCSR issues   Ada Sedova
• [CP2K:9379] Re: building cp2k 4.1 on a cray with cuda: DBCSR issues   Ada Sedova
• running cuda-enabled cp2k on multiple nodes with aprun/HPC   Ada Sedova
• The energy of the whole system in a QMMM simulation   Jadzia
• Fully periodic QM/MM simulations   Jadzia
• The energy of the whole system in a QMMM simulation   jts2t... at gmail.com
• DFTB3 within QM/MM simulations   Jadzia
• MD simulation   Matteo Peluso
• [CP2K:9379] Re: building cp2k 4.1 on a cray with cuda: DBCSR issues   Andreas Glöss
• running cuda-enabled cp2k on multiple nodes with aprun/HPC   Andreas Glöss
• [CP2K:9400] Re: running cuda-enabled cp2k on multiple nodes with aprun/HPC   Ada Sedova
• CPASSERT failed, motion/vibrational_analysis.F:677   Natalie Austin
• CPASSERT failed, motion/vibrational_analysis.F:677   Matt W
• CPASSERT failed, motion/vibrational_analysis.F:677   Natalie Austin
• [CP2K:9400] Re: running cuda-enabled cp2k on multiple nodes with aprun/HPC   Andreas Glöss
• CPASSERT failed, motion/vibrational_analysis.F:677   Matt W
• [CP2K:9405] Re: running cuda-enabled cp2k on multiple nodes with aprun/HPC   Ada Sedova
• CPASSERT failed, motion/vibrational_analysis.F:677   Natalie Austin
• total energy decrease, but KE and PE are conserved during MD simulation   Bikramjit Sharma
• Alpha/Beta Occupations   carlos
• [CP2K:9409] total energy decrease, but KE and PE are conserved during MD simulation   Thomas Kühne
• The energy of the whole system in a QMMM simulation   Jadzia
• DFTB3 within QM/MM simulations   Jadzia
• total energy decrease, but KE and PE are conserved during MD simulation   Bikramjit Sharma
• DFTB3 within QM/MM simulations   Jadzia
• Alpha/Beta Occupations   Marcella Iannuzzi
• AIMD with LS-DFT   Ada Sedova
• Intel MKL FATAL ERROR: Cannot load symbol MKLMPI_Get_wrappers   15253... at 139.com
• Alpha/Beta Occupations   Yingchun Zhang
• Energy increasing and crashing in QMMM   Dries Van Rompaey
• something about graph.sopt ?   jts2t... at gmail.com
• DFT+U Calculation   sudhir kumar Sahoo
• [CP2K:9422] DFT+U Calculation   Krack Matthias (PSI)
• something about graph.sopt ?   Marcella Iannuzzi
• [CP2K:9422] DFT+U Calculation   Sudhir K. Sahoo
• [CP2K:9424] DFT+U Calculation   Krack Matthias (PSI)
• Hybrid functional calculation results show large difference with VASP   Xiaoming Wang
• Hybrid functional calculation results show large difference with VASP   Marcella Iannuzzi
• Hybrid functional calculation results show large difference with VASP   Xiaoming Wang
• Convergence problem with SIC functional   Xiaoming Wang
• something about graph.sopt ?   jts2t... at gmail.com
• Hybrid functional calculation results show large difference with VASP   Nico Holmberg
• Hybrid functional calculation results show large difference with VASP   Xiaoming Wang
• Hybrid functional calculation results show large difference with VASP   Xiaoming Wang
• [CP2K:9425] DFT+U Calculation   Sudhir K. Sahoo
• [CP2K:9434] DFT+U Calculation   Krack Matthias (PSI)
• Hybrid functional calculation results show large difference with VASP   Marcella Iannuzzi
• [CP2K:9377] dftb-Hirschfeld charges not available   hut... at chem.uzh.ch
• [CP2K:9381] "quadrupole" corrections for non-neutral systems?   hut... at chem.uzh.ch
• [CP2K:9388] dipole matrices   hut... at chem.uzh.ch
• Hybrid functional calculation results show large difference with VASP   Xiaoming Wang
• Model fails quickly with segmentation fault   Faraz H
• [CP2K:9441] Re: Hybrid functional calculation results show large difference with VASP   hut... at chem.uzh.ch
• [CP2K:9441] Re: Hybrid functional calculation results show large difference with VASP   Xiaoming Wang
• [CP2K:9388] dipole matrices   Luca
• Wavelet and MT errors due to box size   Dries Van Rompaey
• Obtaining electrostatic potential maps with CP2K   Henrique Junior
• Hybrid functional calculation results show large difference with VASP   Xiaoming Wang
• Obtaining electrostatic potential maps with CP2K   Matt W
• [CP2K:9447] Re: Hybrid functional calculation results show large difference with VASP   hut... at chem.uzh.ch
• [CP2K:9447] Re: Hybrid functional calculation results show large difference with VASP   Xiaoming Wang
• [CP2K:9450] Re: Hybrid functional calculation results show large difference with VASP   S Ling
• Convergence problem - Single metal atom   CP2K user
• [CP2K:9450] Re: Hybrid functional calculation results show large difference with VASP   Xiaoming Wang
• [CP2K:9450] Re: Hybrid functional calculation results show large difference with VASP   Matt W
• [CP2K:9450] Re: Hybrid functional calculation results show large difference with VASP   Xiaoming Wang
• [CP2K:9450] Re: Hybrid functional calculation results show large difference with VASP   Matt W
• [CP2K:9450] Re: Hybrid functional calculation results show large difference with VASP   Xiaoming Wang
• cp2k stops execuation without being terminated: memory leaks   Sangkha Borah
• "quadrupole" corrections for non-neutral systems?   Matt W
• ALMO   Heigo Ers
• CELL_OPT to obtain lattice parameters close to experimental values.   ganta.pra... at gmail.com
• [CP2K:9457] Re: Hybrid functional calculation results show large difference with VASP   S Ling
• Memory Usage During Optimisation   Peter Gillespie
• [CP2K:9457] Re: Hybrid functional calculation results show large difference with VASP   Xiaoming Wang
• [CP2K:9457] Re: Hybrid functional calculation results show large difference with VASP   Xiaoming Wang
• [CP2K:9464] Re: Hybrid functional calculation results show large difference with VASP   S Ling
• [CP2K:9457] Re: Hybrid functional calculation results show large difference with VASP   Vladimir Rybkin
• [CP2K:9457] Re: Hybrid functional calculation results show large difference with VASP   Xiaoming Wang
• [CP2K:9464] Re: Hybrid functional calculation results show large difference with VASP   Xiaoming Wang
• [CP2K:9464] Re: Hybrid functional calculation results show large difference with VASP   Xiaoming Wang
• [CP2K:9469] Re: Hybrid functional calculation results show large difference with VASP   S Ling
• Full band structure from Gamma point calculation   Xiaoming Wang
• cp2k stops execuation without being terminated: memory leaks   Sangkha Borah
• [CP2K:9471] Full band structure from Gamma point calculation   hut... at chem.uzh.ch
• CELL_OPT to obtain lattice parameters close to experimental values.   Vladimir Rybkin
• [CP2K:9471] Full band structure from Gamma point calculation   Xiaoming Wang
• "Missing" libxc_funcs_m.mod when compiling CP2K?   Henrique Junior
• [CP2K:4669] help me to calculate the band structure of the gamma point   Xiaoming Wang
• [CP2K:9476] "Missing" libxc_funcs_m.mod when compiling CP2K?   Henrique C. S. Junior
• Same compilation problem on various machines   Kirill Zinovjev
• ROKS with HFX using ADMM basis sets   Xiaoming Wang
• ROKS with HFX using ADMM basis sets   Xiaoming Wang
• ROKS with HFX using ADMM basis sets   Matt W
• restart plot   Xiaoming Wang
• Spin density for each MO   Xiaoming Wang
• Same compilation problem on various machines   Andreas Glöss
• Spin density for each MO   Xiaoming Wang
• Spin density for each MO   Matt W
• Spin density for each MO   Xiaoming Wang
• Question on exercises:2016_summer_school:geometry_and_cell_optimization   Chris K. Lee
• Spin density for each MO   Vladimir Rybkin
• Print dipole moment of each atoms   Shun
• Print dipole moment of each atoms   Vladimir Rybkin
• Print dipole moment of each atoms   Shun
• [CP2K:9491] Print dipole moment of each atoms   hut... at chem.uzh.ch
• some questions about Adsorption energy of Nickel atom/cluster on oxide surfaces   Amin
• Nonperiodic Poisson solvers   Jadzia
• how to reduce the memory usage for HFX   Xiaoming Wang
• Same compilation problem on various machines   Kirill Zinovjev
• ELPA compilation for CP2K   Masrul
• how to reduce the memory usage for HFX   Matt W
• how to reduce the memory usage for HFX   Xiaoming Wang
• [CP2K:9497] how to reduce the memory usage for HFX   S Ling
• [CP2K:9497] how to reduce the memory usage for HFX   Xiaoming Wang
• PARA_RES OFF.   liuxians... at gmail.com
• Nonperiodic Poisson solvers   Jadzia
• Compiling CP2K 4.1 with CUDA 8 (or The Long and Winding Road)   Henrique Junior
• MO cube file index for ROKS calculation   Xiaoming Wang
• Compiling CP2K 4.1 with CUDA 8 (or The Long and Winding Road)   Alfio Lazzaro
• ELPA compilation for CP2K   Alfio Lazzaro
• Same compilation problem on various machines   Jadzia
• Same compilation problem on various machines   Kirill Zinovjev
• [CP2K:9511] Re: Same compilation problem on various machines   Christoph Gorgulla
• MO cube file index for ROKS calculation   Xiaoming Wang
• [CP2K:9381] "quadrupole" corrections for non-neutral systems?   Peng
• "quadrupole" corrections for non-neutral systems?   Peng
• rtpwfn   Luca
• Nonperiodic Poisson solvers   Matt W

Last message date: Sat Sep 30 20:26:49 UTC 2017
Archived on: Thu Mar 3 11:47:40 UTC 2022

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