March 2016 Archives by date

• Messages sorted by: [ thread ] [ subject ] [ author ]
• More info on this list...

Starting: Tue Mar 1 03:51:17 UTC 2016
Ending: Thu Mar 31 11:48:18 UTC 2016
Messages: 188

• Can I use cp2k to calculate elastic constant?   smzhe... at imr.ac.cn
• Magnetic moment calculations for solids   arobendo mondal
• help   celio angel
• [CP2K:7469] help   S Ling
• Error compiling CP2K 2.6 with GFortran 4.8.4   DEC014
• Magnetic susceptibility, effective magnetic moment and Curie Weiss constant for solids   arobendo mondal
• Calculating forces in reftraj runs   Ondrej Marsalek
• Calculating forces in reftraj runs   Matt W
• How can I get the temperature converged in MD calculation (NVT) for system having H atoms?   Jingyun Ye
• Cell Optimization: failed to compare the lattice parameter with XRD data, how to change the setting in input?   Jingyun Ye
• Why does the energy increase with the CUTOFF and REL_CUTOFF increases?   Jingyun Ye
• [CP2K:7474] Re: Calculating forces in reftraj runs   Ondrej Marsalek
• error compiling cp2k-3.0 and libxc 2.2.x   lar... at lbl.gov
• RT-DFTB   Luca
• compiling cp2k-3.0 on blugene/q   jorge alarcon
• Convergence problem in MD NVT calculation DFT. Tutorials do not work. Help please.   Glaucio
• [CP2K:7466] compiling cp2k-3.0 on blugene/q   Iain Bethune
• supercell   celio angel
• error compiling cp2k-3.0 and libxc 2.2.x   Andreas Glöss
• Buffer overflow in cp2k_shell.popt   Eric Hermes
• [CP2K:7470] Re: error compiling cp2k-3.0 and libxc 2.2.x   Luis Ruiz Pestana
• problems for simulating high temperature and high density helium   jian... at gmail.com
• SCF run NOT converged   Cindy Putri Arinta
• SCF run NOT converged   Rizwan Nabi
• SCF run NOT converged   Cindy Putri Arinta
• SCF run NOT converged   Rizwan Nabi
• SCF run NOT converged   Cindy Putri Arinta
• SCF run NOT converged   Rizwan Nabi
• SCF run NOT converged   Cindy Putri Arinta
• The specified OLD file   Roger Robinson
• help   celio angel
• Buffer overflow in cp2k_shell.popt   Eric Hermes
• [CP2K:7471] Buffer overflow in cp2k_shell.popt   S Ling
• [CP2K:7471] Buffer overflow in cp2k_shell.popt   Eric Hermes
• SCF run NOT converged   Rizwan Nabi
• [CP2K:7485] Re: SCF run NOT converged   Cindy Putri Arinta
• [CP2K:7485] Buffer overflow in cp2k_shell.popt   Dominik 'Rathann' Mierzejewski
• My calculation didn't converge. Help. Tanks   josué Maya
• [CP2K:7485] Buffer overflow in cp2k_shell.popt   Eric Hermes
• [CP2K:7489] Buffer overflow in cp2k_shell.popt   Dominik 'Rathann' Mierzejewski
• [CP2K:7489] Buffer overflow in cp2k_shell.popt   Eric Hermes
• [CP2K:7489] Buffer overflow in cp2k_shell.popt   Eric Hermes
• [CP2K:7489] Buffer overflow in cp2k_shell.popt   Eric Hermes
• My calculation didn't converge. Help. Tanks   Sergey Chulkov
• [CP2K:4698] Compiling cp2k on intel ifort 13.1.3 icc 13.0.0   Ronald Cohen
• My calculation didn't converge. Help. Tanks   josué Maya
• WARNING in cp_dbcsr_add_block_node :: You should not add existing blocks according to old API.   arobendo mondal
• My calculation didn't converge. Help. Tanks   huan... at mail.huji.ac.il
• [CP2K:7497] Compiling cp2k on intel ifort 13.1.3 icc 13.0.0   Iain Bethune
• My calculation didn't converge. Help. Tanks   Sergey Chulkov
• Number form in SUBSYS   eft rsd
• [CP2K:7500] Compiling cp2k on intel ifort 13.1.3 icc 13.0.0   Ronald Cohen
• [CP2K:7503] Compiling cp2k on intel ifort 13.1.3 icc 13.0.0   Iain Bethune
• [CP2K:7500] Compiling cp2k on intel ifort 13.1.3 icc 13.0.0   Cohen, Ronald
• [CP2K:7505] Compiling cp2k on intel ifort 13.1.3 icc 13.0.0   Iain Bethune
• [CP2K:7504] Compiling cp2k on intel ifort 13.1.3 icc 13.0.0   Cohen, Ronald
• Number form in SUBSYS   Conrad
• Number form in SUBSYS   eft rsd
• Number form in SUBSYS   Conrad
• help   Conrad
• Number form in SUBSYS   eft rsd
• Number form in SUBSYS   Conrad
• how to input k-point   Rieska Amilia
• how to input k-point   Rieska Amilia
• how to simulation a heating process by MD?   dennis... at gmail.com
• [CP2K:7507] Compiling cp2k on intel ifort 13.1.3 icc 13.0.0   Iain Bethune
• how to input k-point   Conrad
• PERIODIC XYZ   ashish dabral
• help   celio angel
• Bad condition number R_COND = 3.357E-17   smzhe... at imr.ac.cn
• how to input k-point   Rieska Amilia
• The specified OLD file   Rieska Amilia
• timestep in MD simulation   tao liu
• help   celio angel
• Bad condition number R_COND = 3.357E-17   Conrad
• how to input k-point   Conrad
• [CP2K:7527] Re: how to input k-point   Iain Bethune
• help   Conrad
• Bad condition number R_COND = 3.357E-17   Sergey Chulkov
• [CP2K:7527] Re: how to input k-point   Conrad
• cp2k - ab initio simulations - reproduction of the denisty for condensed phases   Anna Wójcik
• cp2k - ab initio simulations - reproduction of the denisty for condensed phases   Anna Wójcik
• help   celio angel
• help   Conrad
• Bad condition number R_COND = 3.357E-17   smzhe... at imr.ac.cn
• [CP2K:7527] Re: how to input k-point   Rieska Amilia
• how to input k-point   Rieska Amilia
• [CP2K:7532] cp2k - ab initio simulations - reproduction of the denisty for condensed phases   hut... at chem.uzh.ch
• [CP2K:7537] Re: how to input k-point   Iain Bethune
• Bad condition number R_COND = 3.357E-17   Sergey Chulkov
• CP2K problems, SCC_DFTB, Full Periodic System, Slab optimizations   Egon Campos
• EXTERNAL_DENSITY   Stanislav Avdoshenko
• [CP2K:7541] CP2K problems, SCC_DFTB, Full Periodic System, Slab optimizations   hut... at chem.uzh.ch
• EXTERNAL_DENSITY   Sergey Chulkov
• EXTERNAL_DENSITY   stas
• Waiting time is too long   Shawn Yang
• Waiting time is too long   Conrad
• Waiting time is too long   Shawn Yang
• Waiting time is too long   Matt W
• Waiting time is too long   Shawn Yang
• Problem about running cp2k tutorial "How to calculate infrared and Raman spectra from MD"   abdullah azam
• Restraining molecular motion   Björn Baumeier
• how to keep the atom's trajectory within the box   王胜杰
• Cholesky fails when run under openmp on more than 1 thread   Ronald Cohen
• WARNING : did not converge in ot_eigensolver   Rieska Amilia
• What is the meaning of the data in XRD out file?   smzhe... at imr.ac.cn
• [CP2K:7537] Re: how to input k-point   Rieska Amilia
• [CP2K:7537] Re: how to input k-point   Conrad
• [CP2K:7537] Re: how to input k-point   Rieska Amilia
• [CP2K:7537] Re: how to input k-point   Conrad
• Parallel CP2K installation using MKL   권대운
• Parallel CP2K installation using MKL   Andreas Glöss
• WARNING : did not converge in ot_eigensolver   Conrad
• [CP2K:7564] Re: WARNING : did not converge in ot_eigensolver   Rieska Amilia
• Cholesky fails when run under openmp on more than 1 thread   Ronald Cohen
• terrible performance across infiniband   Ronald Cohen
• [CP2K:7567] terrible performance across infiniband   Glen MacLachlan
• [CP2K:7568] terrible performance across infiniband   Cohen, Ronald
• [CP2K:7568] terrible performance across infiniband   Cohen, Ronald
• [CP2K:7568] terrible performance across infiniband   Glen MacLachlan
• [CP2K:7570] terrible performance across infiniband   Ronald Cohen
• [CP2K:7560] Re: how to input k-point   Michael Banck
• Can I restart a VIBRATIONAL_ANALYSIS from a break point?   Bin Gu
• terrible performance across infiniband   Andreas Glöss
• terrible performance across infiniband   Andreas Glöss
• LIBXSMM 1.2 released   Hans Pabst
• [CP2K:7564] Re: WARNING : did not converge in ot_eigensolver   Conrad
• [CP2K:7571] terrible performance across infiniband   Glen MacLachlan
• [CP2K:7579] terrible performance across infiniband   Cohen, Ronald
• [CP2K:7579] terrible performance across infiniband   Glen MacLachlan
• [CP2K:7579] terrible performance across infiniband   Glen MacLachlan
• [CP2K:7579] terrible performance across infiniband   Glen MacLachlan
• [CP2K:7580] terrible performance across infiniband   Cohen, Ronald
• [CP2K:7579] terrible performance across infiniband   Cohen, Ronald
• [CP2K:7582] terrible performance across infiniband   Glen MacLachlan
• [CP2K:7586] terrible performance across infiniband   Cohen, Ronald
• [CP2K:7586] terrible performance across infiniband   Cohen, Ronald
• [CP2K:7586] terrible performance across infiniband   Cohen, Ronald
• [CP2K:7587] terrible performance across infiniband   Glen MacLachlan
• [CP2K:7589] terrible performance across infiniband   Cohen, Ronald
• [CP2K:7590] terrible performance across infiniband   Glen MacLachlan
• [CP2K:7592] terrible performance across infiniband   Cohen, Ronald
• [CP2K:7592] terrible performance across infiniband   Glen MacLachlan
• [CP2K:7593] terrible performance across infiniband   Cohen, Ronald
• [CP2K:7593] terrible performance across infiniband   Cohen, Ronald
• [CP2K:7594] terrible performance across infiniband   Glen MacLachlan
• [CP2K:7595] terrible performance across infiniband   Glen MacLachlan
• [CP2K:7596] terrible performance across infiniband   Cohen, Ronald
• how to keep the atom's trajectory within the box   huan... at mail.huji.ac.il
• Parallel CP2K installation using MKL   권대운
• Parallel CP2K installation using MKL   Andreas Glöss
• [CP2K:7596] terrible performance across infiniband   Cohen, Ronald
• [CP2K:7602] terrible performance across infiniband   Glen MacLachlan
• comparison of psmp and popt (with and without openmp)   Ronald Cohen
• how to keep the atom's trajectory within the box   王胜杰
• Parallel CP2K installation using MKL   권대운
• [CP2K:7606] Re: how to keep the atom's trajectory within the box   Huan Wang
• SET DIMENSIONS CELL AND RUN TYPE OPT CELL   josué Maya
• Parallel CP2K installation using MKL   Andreas Glöss
• Cholesky fails when run under openmp on more than 1 thread   Andreas Glöss
• [CP2K:7611] Re: Cholesky fails when run under openmp on more than 1 thread   Cohen, Ronald
• [CP2K:7606] Re: how to keep the atom's trajectory within the box   王胜杰
• cp2k 3.0 H2O-64 benchmark on small cluster   Cohen, Ronald
• [CP2K:7613] cp2k 3.0 H2O-64 benchmark on small cluster   Vladimir Stegailov
• [CP2K:7613] Re: how to keep the atom's trajectory within the box   Huan Wang
• [CP2K:7613] Re: how to keep the atom's trajectory within the box   王胜杰
• Parallel CP2K installation using MKL   권대운
• comparison of psmp and popt (with and without openmp)   Cohen, Ronald
• comparison of psmp and popt (with and without openmp)   Cohen, Ronald
• Serious convergence problem (Au and CeO2 mixed system)   Yong Li
• How to choose the NGRIDS in &MGRID   huan... at mail.huji.ac.il
• [CP2K:7621] How to choose the NGRIDS in &MGRID   hut... at chem.uzh.ch
• libint2 cp2k-3   drahomirko
• libint2 cp2k-3   Sergey Chulkov
• Parallel CP2K installation using MKL   Andreas Glöss
• libint2 cp2k-3   drahomirko
• libint2 cp2k-3   drahomirko
• Serious convergence problem (Au and CeO2 mixed system)   Marcella Iannuzzi
• libint2 cp2k-3   Sergey Chulkov
• [CP2K:7630] Re: libint2 cp2k-3   Drahomir Chovan
• Specifiying point group of isolated system   Natalie Austin
• Specifiying point group of isolated system   S. Ling
• Serious convergence problem (Au and CeO2 mixed system)   Yong Li
• Serious convergence problem (Au and CeO2 mixed system)   Matt W
• Specifiying point group of isolated system   Natalie Austin
• libint2 cp2k-3   drahomirko
• Parallel CP2K installation using MKL   권대운
• Parallel CP2K installation using MKL   Andreas Glöss

Last message date: Thu Mar 31 11:48:18 UTC 2016
Archived on: Thu Mar 3 11:47:37 UTC 2022

• Messages sorted by: [ thread ] [ subject ] [ author ]
• More info on this list...