July 2016 Archives by author
Starting: Fri Jul 1 06:36:00 UTC 2016
Ending: Sun Jul 31 13:22:19 UTC 2016
Messages: 147
- hello all
Samuel Andermatt
- SCF, MD run-time verses atomic species.
Samuel Andermatt
- Program received signal SIGSEGV: Segmentation fault - invalid memory reference.
Samuel Andermatt
- how to setup optimization allow cell parameters to vary?
Samuel Andermatt
- cp2k performance
Samuel Andermatt
- Grid lines in EFIELD_CUBE for single molecule
Samuel Andermatt
- Energy of atomic oxgyen and smearing
Natalie Austin
- Energy of atomic oxgyen and smearing
Natalie Austin
- Energy of atomic oxgyen and smearing
Natalie Austin
- Energy of atomic oxgyen and smearing
Natalie Austin
- Low barriers from CI-NEB calculations
Natalie Austin
- Low barriers from CI-NEB calculations
Natalie Austin
- Low barriers from CI-NEB calculations
Natalie Austin
- Low barriers from CI-NEB calculations
Natalie Austin
- Low barriers from CI-NEB calculations
Natalie Austin
- Low barriers from CI-NEB calculations
Natalie Austin
- [CP2K:7888] Running CP2K with multiple cores on Cygwin for Windows 7 32
Iain Bethune
- [CP2K:8002] segmentation fault when I run CP2k on mic
Iain Bethune
- [CP2K:8002] segmentation fault when I run CP2k on mic
Iain Bethune
- [CP2K:8018] running cp2k
Iain Bethune
- Basis set file name differs in the output and the input file
Tamás Bihari
- [CP2K:7962] Re: Basis set file name differs in the output and the input file
Tamás Bihari
- output tools with pycp2k
Caleb
- MD simulation of System which include of Nafion ionomer, NaCl, CH3OH, SiO2 fragment, H3O+ in the same time.
Conrad
- MD simulation of System which include of Nafion ionomer, NaCl, CH3OH, SiO2 fragment, H3O+ in the same time.
Conrad
- [CP2K:7901] Re: MD simulation of System which include of Nafion ionomer, NaCl, CH3OH, SiO2 fragment, H3O+ in the same time.
Conrad
- The specified OLD file <HFX_BASIS > cannot be opened. It does not exist.
Conrad
- k-point in CP2K 3.0 for GGA functional
Conrad
- k-point in CP2K 3.0 for GGA functional
Conrad
- GTH_BASIS_SETS CANNOT BE OPENED
Conrad
- cp2k performance
Conrad
- cp2k performance
Conrad
- DIIS VS. CG
Conrad
- GTH_BASIS_SETS CANNOT BE OPENED
Conrad
- k-point in CP2K 3.0 for GGA functional
Conrad
- How to set up OPBE in cp2k
Conrad
- QMMM simluation in CP2K
Conrad
- How to set up OPBE in cp2k
Conrad
- QMMM simluation in CP2K
Rolf David
- EFIELD_CUBE around molecule
Gary
- Centering coordinates for energy calculation
Gary
- Grid lines in EFIELD_CUBE for single molecule
Gary
- Centering coordinates for energy calculation
Gary
- Strange behavior of NEB-CI on Marconi-Cineca
Roberto Gaspari
- Strange behavior of NEB-CI on Marconi-Cineca
Roberto Gaspari
- SCF, MD run-time verses atomic species.
Simiam Ghan
- Bias Exchange Metadynamics in CP2K with PLUMED
Ivan Gladich
- KPOINTS - Error CPASSERT in qs_collocate_density.F
Michele Gusso
- STM + GAPW
Marcella Iannuzzi
- Low barriers from CI-NEB calculations
Marcella Iannuzzi
- Low barriers from CI-NEB calculations
Marcella Iannuzzi
- CP2K CUDA ERROR: OUT OF MEMORY
Aman Jindal
- Energy of atomic oxgyen and smearing
Matthias Krack
- Energy of atomic oxgyen and smearing
Matthias Krack
- Energy of atomic oxgyen and smearing
Matthias Krack
- [CP2K:7915] Printing Core Charges for Bader analysis
Satish Kumar
- CP2K calculator in ASE - generating output files
Satish Kumar
- Toolchain build for cp2k trunk: elpa-2015.11.001 compilation fails
Feng Lai
- stress tensor for meta GGA functionals
Wei Lai
- [CP2K:7947] error qmmm input
Teodoro Laino
- [CP2K:8008] Strange behavior of NEB-CI on Marconi-Cineca
Teodoro Laino
- [CP2K:8012] Strange behavior of NEB-CI on Marconi-Cineca
Teodoro Laino
- CP2K CUDA ERROR: OUT OF MEMORY
Alfio Lazzaro
- I have a problem with CPASSERT failed error in pw/pw_grids.F:881
Chris K. Lee
- [CP2K:7915] Printing Core Charges for Bader analysis
S Ling
- Nudged Elastic Band (NEB, BAND): understanding and improving efficiency
S. Ling
- MD simulation of System which include of Nafion ionomer, NaCl, CH3OH, SiO2 fragment, H3O+ in the same time.
Dj MG
- Sigma and Epsilon for LJ
Dj MG
- Program received signal SIGSEGV: Segmentation fault - invalid memory reference.
Dj MG
- MD simulation of System which include of Nafion ionomer, NaCl, CH3OH, SiO2 fragment, H3O+ in the same time.
Dj MG
- [CP2K:7901] Re: MD simulation of System which include of Nafion ionomer, NaCl, CH3OH, SiO2 fragment, H3O+ in the same time.
Dj MG
- [CP2K:7905] Re: MD simulation of System which include of Nafion ionomer, NaCl, CH3OH, SiO2 fragment, H3O+ in the same time.
Dj MG
- QMMM, AIMD-QMMM
Dj MG
- CP2K| Abnormal program termination, stopped by process number 0
Dj MG
- The specified OLD file <HFX_BASIS > cannot be opened. It does not exist.
Dj MG
- The specified OLD file <HFX_BASIS > cannot be opened. It does not exist.
Dj MG
- [CP2K:7905] Re: MD simulation of System which include of Nafionionomer, NaCl, CH3OH, SiO2 fragment, H3O+ in the same time.
Dj MG
- Grottus mechanism
Dj MG
- Grottus mechanism
Dj MG
- QMMM, AIMD-QMMM
Dj MG
- Grottus mechanism
Dj MG
- DIIS VS. CG
Dj MG
- Grottus mechanism
Dj MG
- Grottus mechanism
Dj MG
- error qmmm input
Dj MG
- Grottus mechanism
Dj MG
- Grottus mechanism
Dj MG
- [CP2K:7947] error qmmm input
Dj MG
- Grottus mechanism
Dj MG
- The specified OLD file <HFX_BASIS > cannot be opened. It does not exist.
Dj MG
- GTH_BASIS_SETS CANNOT BE OPENED
Dj MG
- GTH_BASIS_SETS CANNOT BE OPENED
Dj MG
- GTH_BASIS_SETS CANNOT BE OPENED
Dj MG
- setting grotthus mechasism visualization using vmd
Dj MG
- setting grotthus mechasism visualization using vmd
Dj MG
- cp2k performance
Rizwan Nabi
- cp2k performance
Rizwan Nabi
- cp2k performance
Rizwan Nabi
- Nudged Elastic Band (NEB, BAND): understanding and improving efficiency
Daniele Ongari
- [CP2K:7927] Grottus mechanism
Petko Petkov
- Metal adsorption on graphene
SaeeD PourasaD
- Fix all internal coordinates during MD run
Mike Ruggiero
- [CP2K:7886] Re: CP2K binaries for 32bit Windows
Ole Schütt
- [CP2K:7840] Printing Core Charges for Bader analysis
David T
- segmentation fault when I run CP2k on mic
TheShabbyblue
- Running CP2K with multiple cores on Cygwin for Windows 7 32
Gary Tom
- [CP2K:7888] Running CP2K with multiple cores on Cygwin for Windows 7 32
Gary Tom
- Electric field as a function of distance from molecule
Gary Tom
- STM + GAPW
Matt W
- STM + GAPW
Matt W
- Cp2k SCF convergence problem
Matt W
- Centering coordinates for energy calculation
Matt W
- k-point in CP2K 3.0 for GGA functional
Xun Wang
- k-point in CP2K 3.0 for GGA functional
Xun Wang
- k-point in CP2K 3.0 for GGA functional
Xun Wang
- k-point in CP2K 3.0 for GGA functional
Xun Wang
- running cp2k
ABU YAYA
- running cp2k
ABU YAYA
- a question about constrained MD, shake algorithm and the free energy calculation using Lagrange multiplier
Fangyong Yan
- a question about constrained MD, shake algorithm and the free energy calculation using Lagrange multiplier
Fangyong Yan
- Cp2k SCF convergence problem
Felipe Zapata
- Calculate the Molecular Orbital coefficient using OT
Felipe Zapata
- CP2K binaries for 32bit Windows
brhr
- CP2K binaries for 32bit Windows
brhr
- CP2K binaries for 32bit Windows
brhr
- [CP2K:7883] SCF, MD run-time verses atomic species.
hut... at chem.uzh.ch
- [CP2K:7964] stress tensor for meta GGA functionals
hut... at chem.uzh.ch
- [CP2K:7989] I have a problem with CPASSERT failed error in pw/pw_grids.F:881
hut... at chem.uzh.ch
- [CP2K:8021] KPOINTS - Error CPASSERT in qs_collocate_density.F
hut... at chem.uzh.ch
- [CP2K:7905] Re: MD simulation of System which include of Nafionionomer, NaCl, CH3OH, SiO2 fragment, H3O+ in the same time.
hqzhou
- [CP2K:7907] QMMM, AIMD-QMMM
hqzhou
- CP2K 2.4.0 with CUDA ... problems with compilation
la... at iu.edu
- Grottus mechanism
huan... at mail.huji.ac.il
- Grottus mechanism
huan... at mail.huji.ac.il
- Grottus mechanism
huan... at mail.huji.ac.il
- Grottus mechanism
huan... at mail.huji.ac.il
- GTH_BASIS_SETS CANNOT BE OPENED
huan... at mail.huji.ac.il
- Basis set file name differs in the output and the input file
huan... at mail.huji.ac.il
- Regarding the availability of exchange correlation function
ravi rajom
- Air-water interface
samala nagaprasad reddy
- QMMM simluation in CP2K
tuf6... at temple.edu
- output files ALANINE.out is huge
tuf6... at temple.edu
- massive QMMM output file and system setup
tuf6... at temple.edu
- How to set up OPBE in cp2k
jia... at vt.edu
- How to set up OPBE in cp2k
jia... at vt.edu
- how to setup optimization allow cell parameters to vary?
wang xing
- how to setup optimization allow cell parameters to vary?
wang xing
Last message date:
Sun Jul 31 13:22:19 UTC 2016
Archived on: Thu Mar 3 11:47:38 UTC 2022
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