August 2017 Archives by subject
Starting: Tue Aug 1 16:48:45 UTC 2017
Ending: Thu Aug 31 08:58:28 UTC 2017
Messages: 66
- 4.1 pre-compiled binary very slow?
Faraz H
- [CP2K:4964] Outputting cell information and fractional coordinates
Efrem Braun
- [CP2K:4964] Outputting cell information and fractional coordinates
Efrem Braun
- [CP2K:4964] Outputting cell information and fractional coordinates
Efrem Braun
- [CP2K:9107] ELPA, compiled, linked, but CP2K does't recognize
Anton Kudelin
- [CP2K:9280] Outputting cell information and fractional coordinates
Steve Schmerler
- [CP2K:9280] Outputting cell information and fractional coordinates
Efrem Braun
- [CP2K:9292] Doubt from cp2k calculations
hut... at chem.uzh.ch
- [CP2K:9295] Re: Printing Charges for all atoms in a QMMM simulation
Noam Bernstein
- [CP2K:9295] Re: Printing Charges for all atoms in a QMMM simulation
jts2t... at gmail.com
- [CP2K:9301] XC_HYB_MGGA_XC_WB97M_V functional in libxc
hut... at chem.uzh.ch
- [CP2K:9303] Anyone built cp2k on Amazon EC2 or Google Compute Engine?
Ole Schütt
- [CP2K:9313] Re: error in qs_ks_methods.F depending on number of cores (intel compiler)
Laurent Joly
- [CP2K:9316] I have this error ''Cholesky decomposition failed. Matrix ill conditioned ? '' please give valuable suggestion. i have attechad input file and output file.
hut... at chem.uzh.ch
- [CP2K:9319] Regarding BOMD run of charged system
Thomas Kühne
- [CP2K:9321] Regarding BOMD run of charged system
Rakesh Pant
- [CP2K:9329] Outputting cell information and fractional coordinates
Steve Schmerler
- [CP2K:9331] Optimizing Geometry AND Unitary cell
Thomas Kühne
- [CP2K:9331] Optimizing Geometry AND Unitary cell
Henrique C. S. Junior
- [CP2K:9333] 4.1 pre-compiled binary very slow?
Krack Matthias (PSI)
- Anyone built cp2k on Amazon EC2 or Google Compute Engine?
Faraz H
- Anyone built cp2k on Amazon EC2 or Google Compute Engine?
Faraz H
- Best way to convert LAMMPS ReaxFF file to CP2K-compatible file?
sall... at ucr.edu
- Best way to convert LAMMPS ReaxFF file to CP2K-compatible file?
Conrad
- Compiling CP2K 4.1 on Ubuntu 16.04
Henrique Junior
- Delta Pulse Strength in Realtime Propagation
M. Brehm
- Dipole correction & number of cores - bug ?
ashish dabral
- Dipole correction & number of cores - bug ?
Matt W
- Doubt from cp2k calculations
Rakesh Pant
- ELPA, compiled, linked, but CP2K does't recognize
Hans Pabst
- ELPA, compiled, linked, but CP2K does't recognize
zhj... at gmail.com
- ELPA, compiled, linked, but CP2K does't recognize
ganta.pra... at gmail.com
- error in qs_ks_methods.F depending on number of cores (intel compiler)
ganta.pra... at gmail.com
- Fermi energy not in midgap
ashish dabral
- Fermi energy not in midgap
Matt W
- Fermi energy not in midgap
ashish dabral
- HOMO-LUMO gap
jts2t... at gmail.com
- I have this error ''Cholesky decomposition failed. Matrix ill conditioned ? '' please give valuable suggestion. i have attechad input file and output file.
Maiyel vaganan
- Memory Consumption of AIMD Calculations
Ozan Dernek
- Memory Consumption of AIMD Calculations
Matt W
- mpi job runs fine when submitted via scheduler, but fails when run by hand
Faraz H
- mpi job runs fine when submitted via scheduler, but fails when run by hand
Christian Leitold
- mpi job runs fine when submitted via scheduler, but fails when run by hand
Faraz H
- NpT simulations for TIP4P/2005: Virtual Site Constraint/Restraint not implemented for SHAKE_ROLL!
Christian Leitold
- Optimizing Geometry AND Unitary cell
Henrique Junior
- Printing Charges for all atoms in a QMMM simulation
Rahul Hardikar
- Printing Charges for all atoms in a QMMM simulation
jts2t... at gmail.com
- Printing Charges for all atoms in a QMMM simulation
Rahul Hardikar
- Printing Charges for all atoms in a QMMM simulation
jts2t... at gmail.com
- Problem during vibrational analysis
Natalie Schieber
- Problem during vibrational analysis
Matt W
- Reading the source code
jts2t... at gmail.com
- Regarding BOMD run of charged system
Rakesh Pant
- simulation acceleration of QMMM in CP2K
Sun Tao
- simulation acceleration of QMMM in CP2K
Matt W
- simulation acceleration of QMMM in CP2K
jts2t... at gmail.com
- SLIMAIA Conference
Manuel Corral
- The confusing of the results of DOS calculated by cp2k (the Fermi level is not in the band gap)
zhj... at gmail.com
- The confusing of the results of DOS calculated by cp2k (the Fermi level is not in the band gap)
Matt W
- The confusing of the results of DOS calculated by cp2k (the Fermi level is not in the band gap)
zhj... at gmail.com
- The confusing of the results of DOS calculated by cp2k (the Fermi level is not in the band gap)
Matt W
- Total electrons from cp2k dos
ashish dabral
- Total electrons from cp2k dos
Matt W
- Total electrons from cp2k dos
ashish dabral
- XC_HYB_MGGA_XC_WB97M_V functional in libxc
huy pham
- XC_HYB_MGGA_XC_WB97M_V functional in libxc
Matt W
Last message date:
Thu Aug 31 08:58:28 UTC 2017
Archived on: Thu Mar 3 11:47:39 UTC 2022
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