May 2019 Archives by subject

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Starting: Wed May 1 01:53:24 UTC 2019
Ending: Fri May 31 16:10:51 UTC 2019
Messages: 204

• [CP2K-user] [CP2K:11555] WAS: intel gnu toolchain fails NOW: OMP problem with intel toolchain   Hans Pabst
• [CP2K-user] [CP2K:11555] WAS: intel gnu toolchain fails NOW: OMP problem with intel toolchain   Hans Pabst
• [CP2K-user] [CP2K:11580] Re: general normconserving UPF in CP2K   hut... at chem.uzh.ch
• [CP2K-user] [CP2K:11580] Re: general normconserving UPF in CP2K   Michiel van Setten
• [CP2K-user] [CP2K:11634] How to disable building of OpenBLAS when using Intel compilers with MKL?   Tiziano Müller
• [CP2K-user] [CP2K:11637] Re: Not getting .XYZ file in Geometry Optimization   Nimali Rathnayake
• [CP2K-user] [CP2K:11638] MD calcultaion in surfaces   Patrick Gono
• [CP2K-user] [CP2K:11638] MD calcultaion in surfaces   choo... at gmail.com
• [CP2K-user] [CP2K:11643] DFTB hangs when using more than one node   hut... at chem.uzh.ch
• [CP2K-user] [CP2K:11651] Re: Plot spin density of HOMO and LUMO   hut... at chem.uzh.ch
• [CP2K-user] [CP2K:11654] Re: Range Separated hybrid XC   Zdenek Futera
• [CP2K-user] [CP2K:11654] Re: Range Separated hybrid XC   Simone Piccinin
• [CP2K-user] [CP2K:11662] How to perfom zero temperature geometry optimization   Patrick Gono
• [CP2K-user] [CP2K:11662] How to perfom zero temperature geometry optimization   Mohammad Shakiba
• [CP2K-user] [CP2K:11679] CP2K psmp for ver 6.1: impossible to pass the tests?!   Tiziano Müller
• [CP2K-user] [CP2K:11683] Geometry Optimization of Graphene   Krack Matthias (PSI)
• [CP2K-user] [CP2K:11684] Geometry Optimization of Graphene   Nimali Rathnayake
• [CP2K-user] [CP2K:11685] Geometry Optimization of Graphene   Krack Matthias (PSI)
• [CP2K-user] [CP2K:11686] Geometry Optimization of Graphene   Nimali Rathnayake
• [CP2K-user] [CP2K:11694] How do I make use of this HINT?   Tiziano Müller
• [CP2K-user] [CP2K:11700] Not able for run tests for mp2 O0 compile   Tiziano Müller
• [CP2K-user] [CP2K:11700] Not able for run tests for mp2 O0 compile   Tiziano Müller
• [CP2K-user] [CP2K:11704] How do I make use of this HINT?   Tiziano Müller
• [CP2K-user] [CP2K:11721] Re: Cholesky decompose failed   Nimali Rathnayake
• [CP2K-user] [CP2K:11736] error in cp2k compilation   Tiziano Müller
• [CP2K-user] [CP2K:11739] Toolchain script finds "openblas-0.3.5.tar.gz" yet tries to unpack "OpenBLAS-0.3.5.tar.gz", causing an error   Tiziano Müller
• [CP2K-user] [CP2K:11742] Re: error in cp2k compilation   DAR MANZOOR
• [CP2K-user] [CP2K:11752] DFT+U method LOWDIN Warning: Forces are not yet fully implemented   Krack Matthias (PSI)
• [CP2K-user] [CP2K:11752] DFT+U method LOWDIN Warning: Forces are not yet fully implemented   Vyacheslav Bryantsev
• [CP2K-user] [CP2K:11758] CP2K+OMEN   Tiziano Müller
• [CP2K-user] [CP2K:11758] CP2K+OMEN   Luca
• [CP2K-user] [CP2K:11760] CP2K+OMEN   Tiziano Müller
• [CP2K-user] [CP2K:11760] CP2K+OMEN   Luca
• [CP2K-user] [CP2K:11760] CP2K+OMEN   Luca
• [CP2K-user] [CP2K:11766] CP2K+OMEN   Tiziano Müller
• [CP2K-user] [CP2K:11766] CP2K+OMEN   Luca
• [CP2K-user] [CP2K:11770] WAS: intel gnu toolchain fails NOW: OMP problem with intel toolchain   Ronald Cohen
• [CP2K-user] [CP2K:11773] Re: missing atoms in cell after REORDER   Mozhdeh Mohammadpour
• [CP2K-user] [CP2K:11775] CP2K+OMEN   Tiziano Müller
• [CP2K-user] [CP2K:11775] CP2K+OMEN   Luca
• [CP2K-user] [CP2K:11775] CP2K+OMEN   Luca
• [CP2K-user] [CP2K:11777] CP2K+OMEN   Tiziano Müller
• [CP2K-user] [CP2K:11784] Re: Compiling CP2K with AMD Libraries   Bich Phuong
• [CP2K-user] [CP2K:11784] Re: Compiling CP2K with AMD Libraries   Alfio Lazzaro
• [CP2K-user] [CP2K:11787] Re: Calculation of cohesive energy and binding energy   Nimali Rathnayake
• [CP2K-user] [CP2K:11787] Re: Calculation of cohesive energy and binding energy   Travis
• [CP2K-user] [CP2K:11790] Re: Compiling CP2K with AMD Libraries   Bich Phuong
• [CP2K-user] [CP2K:11790] Re: Compiling CP2K with AMD Libraries   Bich Phuong
• [CP2K-user] [CP2K:11790] Re: Compiling CP2K with AMD Libraries   Alfio Lazzaro
• [CP2K-user] [CP2K:11790] Re: Compiling CP2K with AMD Libraries   Alfio Lazzaro
• [CP2K-user] [CP2K:11793] Compilation   Tiziano Müller
• [CP2K-user] [CP2K:11795] Compiling CP2K6.1 with the minimal packages   Tiziano Müller
• [CP2K-user] [CP2K:11795] Compiling CP2K6.1 with the minimal packages   JULITA INCA CHIROQUE
• [CP2K-user] [CP2K:11805] Installing CP2K on a cluster   Krack Matthias (PSI)
• [CP2K-user] [CP2K:11805] Installing CP2K on a cluster   Ramanish Singh
• [CP2K-user] [CP2K:11805] Installing CP2K on a cluster   Alfio Lazzaro
• [CP2K-user] [CP2K:11813] Installing CP2K on a cluster   Krack Matthias (PSI)
• [CP2K-user] [CP2K:11813] Installing CP2K on a cluster   JULITA INCA CHIROQUE
• [CP2K-user] [CP2K:11813] Installing CP2K on a cluster   Ramanish Singh
• [CP2K-user] [CP2K:11823] Re: CP2K performance on GPUs   Tiziano Müller
• [CP2K-user] [CP2K:11824] free energy calculation in pimd   Thomas Kühne
• [CP2K-user] [CP2K:11827] cmake install in toolchain fails   Tiziano Müller
• [CP2K-user] All tests passed, but binary segfaulting: What is going on?!   Espen Tangen
• [CP2K-user] All tests passed, but binary segfaulting: What is going on?!   Frederick Stein
• [CP2K-user] Are there any clear instructions for building cuda-enabled cp2k with MPI that work?   David Gunter
• [CP2K-user] Are there any clear instructions for building cuda-enabled cp2k with MPI that work?   David Gunter
• [CP2K-user] Are there any clear instructions for building cuda-enabled cp2k with MPI that work?   Travis
• [CP2K-user] calc_mixed_overlap_force   Geng Sun
• [CP2K-user] calc_mixed_overlap_force   Matt W
• [CP2K-user] calc_mixed_overlap_force   Geng Sun
• [CP2K-user] calc_mixed_overlap_force   Matt W
• [CP2K-user] Calculation of cohesive energy and binding energy   Nimali Rathnayake
• [CP2K-user] Calculation of cohesive energy and binding energy   Travis
• [CP2K-user] Cholesky decompose failed   Nimali Rathnayake
• [CP2K-user] Cholesky decompose failed   Travis
• [CP2K-user] Cholesky decompose failed   Espen Tangen
• [CP2K-user] Choosing POISSON SOLVER for AIMD   Brandon Meza Gonzalez
• [CP2K-user] Choosing POISSON SOLVER for AIMD   Marcella Iannuzzi
• [CP2K-user] Choosing POISSON SOLVER for AIMD   Brandon Meza Gonzalez
• [CP2K-user] Choosing POISSON SOLVER for AIMD   Marcella Iannuzzi
• [CP2K-user] Choosing POISSON SOLVER for AIMD   Brandon Meza Gonzalez
• [CP2K-user] cmake install in toolchain fails   Herbert Fruchtl
• [CP2K-user] Compilation   Égil Sá
• [CP2K-user] Compiling cp2k.psmp for 6.1   Espen Tangen
• [CP2K-user] Compiling CP2K6.1 with the minimal packages   JULITA INCA CHIROQUE
• [CP2K-user] Compiling CP2K6.1 with the minimal packages   Alfio Lazzaro
• [CP2K-user] Compiling CP2K6.1 with the minimal packages   JULITA INCA CHIROQUE
• [CP2K-user] Compiling CP2K6.1 with the minimal packages   Alfio Lazzaro
• [CP2K-user] Compiling CP2K6.1 with the minimal packages   JULITA INCA CHIROQUE
• [CP2K-user] Compiling CP2K6.1 with the minimal packages   Alfio Lazzaro
• [CP2K-user] Compiling CP2K6.1 with the minimal packages   JULITA INCA CHIROQUE
• [CP2K-user] Compiling CP2K6.1 with the minimal packages   Alfio Lazzaro
• [CP2K-user] Compiling CP2K6.1 with the minimal packages   JULITA INCA CHIROQUE
• [CP2K-user] Compiling CP2K6.1 with the minimal packages   Alfio Lazzaro
• [CP2K-user] Compiling CP2K6.1 with the minimal packages   JULITA INCA CHIROQUE
• [CP2K-user] Compiling CP2K with AMD Libraries   Bich Phuong
• [CP2K-user] Compiling CP2K with AMD Libraries   Alfio Lazzaro
• [CP2K-user] converge cutoff and rel-cutoff   Mozhdeh
• [CP2K-user] Convergence problem- MD calculation for metal surface   Kevin
• [CP2K-user] Convergence problem- MD calculation for metal surface   Matt W
• [CP2K-user] Convergence problem- MD calculation for metal surface   Kevin
• [CP2K-user] Convergence problem- MD calculation for metal surface   Matt W
• [CP2K-user] Convergence problem- MD calculation for metal surface   Kevin
• [CP2K-user] Copper conductivity for different crystalline planes   MD Simulation
• [CP2K-user] CP2K+OMEN   Luca
• [CP2K-user] cp2k gets stuck in high performance computer   Xiaoliu
• [CP2K-user] cp2k gets stuck in high performance computer   Alfio Lazzaro
• [CP2K-user] cp2k memory allocation error > 2GB   Puneet Singh
• [CP2K-user] cp2k memory allocation error > 2GB   Alfio Lazzaro
• [CP2K-user] cp2k memory allocation error > 2GB   Puneet Singh
• [CP2K-user] CP2K performance on GPUs   CNelson
• [CP2K-user] CP2K psmp for ver 6.1: impossible to pass the tests?!   Espen Tangen
• [CP2K-user] dbcsr_distribution_get() subroutine problem   linfeng gan
• [CP2K-user] dbcsr_distribution_get() subroutine problem   Alfio Lazzaro
• [CP2K-user] dbcsr_distribution_get() subroutine problem   linfeng gan
• [CP2K-user] Density of State Calculation for graphite (DOS)   Nimali Rathnayake
• [CP2K-user] DFT+U method LOWDIN Warning: Forces are not yet fully implemented   Vyacheslav Bryantsev
• [CP2K-user] DFTB hangs when using more than one node   Ryan .Jadrich
• [CP2K-user] different energy values by different scf methods: Diagonalization vs. orbital transformation   Mozhdeh
• [CP2K-user] elpa prerequiste installation error   jfe... at gmail.com
• [CP2K-user] error in cp2k compilation   DAR MANZOOR
• [CP2K-user] error in cp2k compilation   Puneet Singh
• [CP2K-user] Error in Travis   Akshay Malik
• [CP2K-user] free energy calculation in pimd   Webb Foo
• [CP2K-user] Fwd: Us congress hearing of maan alsaan Money laundry قضية الكونغجرس لغسيل الأموال للمليادير معن الصانع   sob al
• [CP2K-user] Fwd: Us congress hearing of maan alsaan Money laundry قضية الكونغجرس لغسيل الأموال للمليادير معن الصانع   sor al
• [CP2K-user] Generating average electrostatic potential along Y axis   Aniruddha Dive
• [CP2K-user] Generating average electrostatic potential along Y axis   Vladimir Rybkin
• [CP2K-user] Geometry Optimization of Graphene   Nimali Rathnayake
• [CP2K-user] GGA based surface science   upcjin... at gmail.com
• [CP2K-user] GGA based surface science   upcjin... at gmail.com
• [CP2K-user] How do I make use of this HINT?   David Gunter
• [CP2K-user] how to constraint the H2O molecule using the G3X3   ning.z... at gmail.com
• [CP2K-user] how to constraint the H2O molecule using the G3X3   Travis
• [CP2K-user] how to constraint the H2O molecule using the G3X3   ning.z... at gmail.com
• [CP2K-user] how to constraint the H2O molecule using the G3X3   Travis
• [CP2K-user] how to constraint the H2O molecule using the G3X3   ning zhang
• [CP2K-user] How to disable building of OpenBLAS when using Intel compilers with MKL?   da... at davidgunter.com
• [CP2K-user] How to do SCF restart using a localized wavefunction from wannier orbitals   pavan kumar behara
• [CP2K-user] How to mix DFTB and normal XC calculation?   ganli... at gmail.com
• [CP2K-user] How to mix DFTB and normal XC calculation?   Vladimir Rybkin
• [CP2K-user] How to mix DFTB and normal XC calculation?   linfeng gan
• [CP2K-user] How to mix DFTB and normal XC calculation?   Vladimir Rybkin
• [CP2K-user] How to mix DFTB and normal XC calculation?   linfeng gan
• [CP2K-user] How to mix DFTB and normal XC calculation?   Vladimir Rybkin
• [CP2K-user] How to mix DFTB and normal XC calculation?   linfeng gan
• [CP2K-user] How to mix DFTB and normal XC calculation?   Vladimir Rybkin
• [CP2K-user] How to mix DFTB and normal XC calculation?   linfeng gan
• [CP2K-user] How to mix DFTB and normal XC calculation?   Vladimir Rybkin
• [CP2K-user] How to mix DFTB and normal XC calculation?   linfeng gan
• [CP2K-user] How to mix DFTB and normal XC calculation?   Vladimir Rybkin
• [CP2K-user] How to mix DFTB and normal XC calculation?   linfeng gan
• [CP2K-user] How to perfom zero temperature geometry optimization   Mohammad Shakiba
• [CP2K-user] How to set the width of Gaussian hill in METADYN section   Ke Zhou
• [CP2K-user] How to set the width of Gaussian hill in METADYN section   Marcella Iannuzzi
• [CP2K-user] How to use cp2k to call lammps package to calculate energy and force   王锋
• [CP2K-user] Initial velocity of impinging molecule   Amin
• [CP2K-user] Initial velocity of impinging molecule   Marcella Iannuzzi
• [CP2K-user] Installing CP2K on a cluster   Ramanish Singh
• [CP2K-user] invalid set of cell vectors   Oriol Esquivias Bautista de Lisbona
• [CP2K-user] k vs frequency curve   KULDEEP KARGETI
• [CP2K-user] Lagrange Multipliers Units   Alejandro Ramos
• [CP2K-user] list of supported compilers only shows trunk   BGC... at lbl.gov
• [CP2K-user] MD calcultaion in surfaces   choo... at gmail.com
• [CP2K-user] missing atoms in cell after REORDER   Mozhdeh
• [CP2K-user] missing atoms in cell after REORDER   Mozhdeh
• [CP2K-user] missing atoms in cell after REORDER   Travis
• [CP2K-user] My CP2K problem didn't converge with vibration   qjh103... at gmail.com
• [CP2K-user] My CP2K problem didn't converge with vibration   Travis
• [CP2K-user] My CP2K problem didn't converge with vibration   qjh103... at gmail.com
• [CP2K-user] My CP2K problem didn't converge with vibration   Matt W
• [CP2K-user] My CP2K problem didn't converge with vibration   toto Qian
• [CP2K-user] NEMD by an external force using CP2K   Timmy JIN
• [CP2K-user] Not able for run tests for mp2 O0 compile   Espen Tangen
• [CP2K-user] Not getting .XYZ file in Geometry Optimization   Nimali Rathnayake
• [CP2K-user] Not getting .XYZ file in Geometry Optimization   Mohammad Shakiba
• [CP2K-user] Phonopy space groups   bobs your uncle
• [CP2K-user] please comment;   Espen Tangen
• [CP2K-user] please comment;   Alfio Lazzaro
• [CP2K-user] Plot spin density of HOMO and LUMO   Fernan Saiz
• [CP2K-user] Plot spin density of HOMO and LUMO   Matt W
• [CP2K-user] Plot spin density of HOMO and LUMO   Fernan Saiz
• [CP2K-user] positive definiteness of M_all in orbital transformation   Xin Wu
• [CP2K-user] precision definition in cp2k   Wei Lai
• [CP2K-user] precision definition in cp2k   Alfio Lazzaro
• [CP2K-user] Quick Question: MASSIVE region in GLE thermostat and constrained atoms   Kevin
• [CP2K-user] Range Separated hybrid XC   Simone Piccinin
• [CP2K-user] Restarting NORMAL_MODES calculations   Kacper Drużbicki
• [CP2K-user] SCF Convergence issue for ironoxide cluster   pavan... at gmail.com
• [CP2K-user] Solid state DFT and vibrational analysis   bobs your uncle
• [CP2K-user] Some bugs existing in CP2K 2.6.2 to generate the conectivity file (***.psf)?   ning.z... at gmail.com
• [CP2K-user] Some bugs existing in CP2K 2.6.2 to generate the conectivity file (***.psf)?   ning zhang
• [CP2K-user] The water molecule decomposes when I running the MD using QS method. Why   Travis
• [CP2K-user] The water molecule decomposes when I running the MD using QS method. Why   ning.z... at gmail.com
• [CP2K-user] The water molecule decompses when I running the MD using QS method. Why   ning.z... at gmail.com
• [CP2K-user] Toolchain script finds "openblas-0.3.5.tar.gz" yet tries to unpack "OpenBLAS-0.3.5.tar.gz", causing an error   David Gunter
• [CP2K-user] undefined reference to `cuda_d_gemm_'   David Gunter
• [CP2K-user] V100 GPUs   CNelson
• [CP2K-user] V100 GPUs   Alfio Lazzaro
• [CP2K-user] Wave-function update   Fabio Ribeiro
• [CP2K-user] What does MULTIPLICITY 0 means?   Torstein Fjermestad
• [CP2K-user] Where is cuda_cublas.F?   David Gunter
• [CP2K-user] Where is cuda_cublas.F?   Alfio Lazzaro
• [CP2K-user] Why can not I get the desired band gap when applying external bias to bilayer graphene system   Tianshu Jiang

Last message date: Fri May 31 16:10:51 UTC 2019
Archived on: Thu Mar 3 11:47:43 UTC 2022

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