September 2017 Archives by author
Starting: Fri Sep 1 13:16:11 UTC 2017
Ending: Sat Sep 30 20:26:49 UTC 2017
Messages: 177
- [CP2K:9422] DFT+U Calculation
Krack Matthias (PSI)
- [CP2K:9424] DFT+U Calculation
Krack Matthias (PSI)
- [CP2K:9434] DFT+U Calculation
Krack Matthias (PSI)
- Intel MKL FATAL ERROR: Cannot load symbol MKLMPI_Get_wrappers
15253... at 139.com
- some questions about Adsorption energy of Nickel atom/cluster on oxide surfaces
Amin
- CPASSERT failed, motion/vibrational_analysis.F:677
Natalie Austin
- CPASSERT failed, motion/vibrational_analysis.F:677
Natalie Austin
- CPASSERT failed, motion/vibrational_analysis.F:677
Natalie Austin
- cp2k stops execuation without being terminated: memory leaks
Sangkha Borah
- cp2k stops execuation without being terminated: memory leaks
Sangkha Borah
- ALMO
Heigo Ers
- Memory Usage During Optimisation
Peter Gillespie
- Bulding CP2K with CUDA (Ubuntu 16.04)
Andreas Glöss
- [CP2K:9348] Re: Bulding CP2K with CUDA (Ubuntu 16.04)
Andreas Glöss
- building cp2k 4.1 on a cray with cuda: DBCSR issues
Andreas Glöss
- [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
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
Andreas Glöss
- Same compilation problem on various machines
Andreas Glöss
- [CP2K:9511] Re: Same compilation problem on various machines
Christoph Gorgulla
- Model fails quickly with segmentation fault
Faraz H
- Hybrid functional calculation results show large difference with VASP
Nico Holmberg
- Alpha/Beta Occupations
Marcella Iannuzzi
- something about graph.sopt ?
Marcella Iannuzzi
- Hybrid functional calculation results show large difference with VASP
Marcella Iannuzzi
- Hybrid functional calculation results show large difference with VASP
Marcella Iannuzzi
- Fully periodic QM/MM simulations
Jadzia
- Fully periodic QM/MM simulations
Jadzia
- 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
- [CP2K:9361] Re: Compiling CP2K 4.1 on Ubuntu 16.04
Jadzia
- Fully periodic QM/MM simulations
Jadzia
- 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
Jadzia
- The energy of the whole system in a QMMM simulation
Jadzia
- Fully periodic QM/MM simulations
Jadzia
- Fully periodic QM/MM simulations
Jadzia
- The energy of the whole system in a QMMM simulation
Jadzia
- Fully periodic QM/MM simulations
Jadzia
- DFTB3 within QM/MM simulations
Jadzia
- The energy of the whole system in a QMMM simulation
Jadzia
- DFTB3 within QM/MM simulations
Jadzia
- DFTB3 within QM/MM simulations
Jadzia
- Nonperiodic Poisson solvers
Jadzia
- Nonperiodic Poisson solvers
Jadzia
- Same compilation problem on various machines
Jadzia
- Bulding CP2K with CUDA (Ubuntu 16.04)
Henrique Junior
- [CP2K:9331] Optimizing Geometry AND Unitary cell
Henrique Junior
- Obtaining electrostatic potential maps with CP2K
Henrique Junior
- "Missing" libxc_funcs_m.mod when compiling CP2K?
Henrique Junior
- Compiling CP2K 4.1 with CUDA 8 (or The Long and Winding Road)
Henrique Junior
- [CP2K:9348] Re: Bulding CP2K with CUDA (Ubuntu 16.04)
Henrique C. S. Junior
- [CP2K:9352] Re: Bulding CP2K with CUDA (Ubuntu 16.04)
Henrique C. S. Junior
- [CP2K:9361] Re: Compiling CP2K 4.1 on Ubuntu 16.04
Henrique C. S. Junior
- [CP2K:9476] "Missing" libxc_funcs_m.mod when compiling CP2K?
Henrique C. S. Junior
- [CP2K:9409] total energy decrease, but KE and PE are conserved during MD simulation
Thomas Kühne
- Compiling CP2K 4.1 with CUDA 8 (or The Long and Winding Road)
Alfio Lazzaro
- ELPA compilation for CP2K
Alfio Lazzaro
- Question on exercises:2016_summer_school:geometry_and_cell_optimization
Chris K. Lee
- [CP2K:9450] Re: Hybrid functional calculation results show large difference with VASP
S Ling
- [CP2K:9457] Re: Hybrid functional calculation results show large difference with VASP
S Ling
- [CP2K:9464] Re: Hybrid functional calculation results show large difference with VASP
S Ling
- [CP2K:9469] Re: Hybrid functional calculation results show large difference with VASP
S Ling
- [CP2K:9497] how to reduce the memory usage for HFX
S Ling
- dipole matrices
Luca
- [CP2K:9388] dipole matrices
Luca
- rtpwfn
Luca
- ELPA compilation for CP2K
Masrul
- MD simulation
Matteo Peluso
- "quadrupole" corrections for non-neutral systems?
Peng
- [CP2K:9381] "quadrupole" corrections for non-neutral systems?
Peng
- "quadrupole" corrections for non-neutral systems?
Peng
- Energy increasing and crashing in QMMM
Dries Van Rompaey
- Wavelet and MT errors due to box size
Dries Van Rompaey
- [CP2K:9457] Re: Hybrid functional calculation results show large difference with VASP
Vladimir Rybkin
- CELL_OPT to obtain lattice parameters close to experimental values.
Vladimir Rybkin
- Spin density for each MO
Vladimir Rybkin
- Print dipole moment of each atoms
Vladimir Rybkin
- DFT+U Calculation
sudhir kumar Sahoo
- [CP2K:9422] DFT+U Calculation
Sudhir K. Sahoo
- [CP2K:9425] DFT+U Calculation
Sudhir K. Sahoo
- [CP2K:9331] Optimizing Geometry AND Unitary cell
Steve Schmerler
- 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
Ada Sedova
- [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
- [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
- [CP2K:9400] Re: running cuda-enabled cp2k on multiple nodes with aprun/HPC
Ada Sedova
- [CP2K:9405] Re: running cuda-enabled cp2k on multiple nodes with aprun/HPC
Ada Sedova
- AIMD with LS-DFT
Ada Sedova
- total energy decrease, but KE and PE are conserved during MD simulation
Bikramjit Sharma
- total energy decrease, but KE and PE are conserved during MD simulation
Bikramjit Sharma
- Print dipole moment of each atoms
Shun
- Print dipole moment of each atoms
Shun
- [CP2K:8103] CP2k 3.0 compile error with mkl and intel mpi
Leopold Talirz
- dftb-Hirschfeld charges not available
Kit Tang
- Fully periodic QM/MM simulations
Matt W
- Fully periodic QM/MM simulations
Matt W
- Fully periodic QM/MM simulations
Matt W
- The energy of the whole system in a QMMM simulation
Matt W
- The energy of the whole system in a QMMM simulation
Matt W
- CPASSERT failed, motion/vibrational_analysis.F:677
Matt W
- CPASSERT failed, motion/vibrational_analysis.F:677
Matt W
- Obtaining electrostatic potential maps with CP2K
Matt W
- [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
Matt W
- "quadrupole" corrections for non-neutral systems?
Matt W
- ROKS with HFX using ADMM basis sets
Matt W
- Spin density for each MO
Matt W
- how to reduce the memory usage for HFX
Matt W
- Nonperiodic Poisson solvers
Matt W
- Hybrid functional calculation results show large difference with VASP
Xiaoming Wang
- Hybrid functional calculation results show large difference with VASP
Xiaoming Wang
- Convergence problem with SIC functional
Xiaoming Wang
- Hybrid functional calculation results show large difference with VASP
Xiaoming Wang
- Hybrid functional calculation results show large difference with VASP
Xiaoming Wang
- Hybrid functional calculation results show large difference with VASP
Xiaoming Wang
- [CP2K:9441] Re: Hybrid functional calculation results show large difference with VASP
Xiaoming Wang
- Hybrid functional calculation results show large difference with VASP
Xiaoming Wang
- [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
Xiaoming Wang
- [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
Xiaoming Wang
- [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: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
- Full band structure from Gamma point calculation
Xiaoming Wang
- [CP2K:9471] Full band structure from Gamma point calculation
Xiaoming Wang
- [CP2K:4669] help me to calculate the band structure of the gamma point
Xiaoming Wang
- ROKS with HFX using ADMM basis sets
Xiaoming Wang
- ROKS with HFX using ADMM basis sets
Xiaoming Wang
- restart plot
Xiaoming Wang
- Spin density for each MO
Xiaoming Wang
- Spin density for each MO
Xiaoming Wang
- Spin density for each MO
Xiaoming Wang
- how to reduce the memory usage for HFX
Xiaoming Wang
- how to reduce the memory usage for HFX
Xiaoming Wang
- [CP2K:9497] how to reduce the memory usage for HFX
Xiaoming Wang
- MO cube file index for ROKS calculation
Xiaoming Wang
- MO cube file index for ROKS calculation
Xiaoming Wang
- Best way to convert LAMMPS ReaxFF file to CP2K-compatible file?
Yingchun Zhang
- Fully periodic QM/MM simulations
Yingchun Zhang
- Alpha/Beta Occupations
Yingchun Zhang
- Same compilation problem on various machines
Kirill Zinovjev
- Same compilation problem on various machines
Kirill Zinovjev
- Same compilation problem on various machines
Kirill Zinovjev
- Alpha/Beta Occupations
carlos
- [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
- [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
- [CP2K:9441] 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
hut... at chem.uzh.ch
- [CP2K:9471] Full band structure from Gamma point calculation
hut... at chem.uzh.ch
- [CP2K:9491] Print dipole moment of each atoms
hut... at chem.uzh.ch
- CELL_OPT to obtain lattice parameters close to experimental values.
ganta.pra... at gmail.com
- Optimizing Geometry AND Unitary cell
jts2t... at gmail.com
- 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
- 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
- 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
- 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
- something about graph.sopt ?
jts2t... at gmail.com
- something about graph.sopt ?
jts2t... at gmail.com
- PARA_RES OFF.
liuxians... at gmail.com
- [CP2K:9361] Re: Compiling CP2K 4.1 on Ubuntu 16.04
riddick82
- Convergence problem - Single metal atom
CP2K user
- 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
Last message date:
Sat Sep 30 20:26:49 UTC 2017
Archived on: Thu Mar 3 11:47:40 UTC 2022
This archive was generated by
Pipermail 0.09 (Mailman edition).