September 2017 Archives by thread

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

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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