January 2016 Archives by date

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Starting: Mon Jan 4 06:46:44 UTC 2016
Ending: Sat Jan 30 10:02:00 UTC 2016
Messages: 112

• timestep in MD simulation   tao liu
• No rule to make target `N'. Stop   SaeeD PourasaD
• No rule to make target `N'. Stop   Samuel Andermatt
• how to run a parallel work in cp2k   Rizwan Nabi
• [CP2K:7259] Anisotropic hyperfine coupling tensor is not traceless   hut... at chem.uzh.ch
• CP2K-3_0 with Plumed-2.2.0 installation problem   tarak karmakar
• [plumed-users] CP2K-3_0 with Plumed-2.2.0 installation problem   Giovanni Bussi
• Problem to build with cuda   fabr... at versatushpc.com.br
• compiling libsmm   jsho
• How can I obtain the Hamiltonian of reaction using the MULTIPLE_FORCE_EVALS?   ning.zh... at gmail.com
• Mixed - Linear combination   ning.zh... at gmail.com
• Problem to build with cuda   Alfio Lazzaro
• scf convergence problem for the systems containing f-element   Qing Sun
• [CP2K:7283] compiling libsmm   Iain Bethune
• cp2k 3.0 installation error   Rizwan Nabi
• cp2k 3.0 installation error   Samuel Andermatt
• [CP2K:7259] Anisotropic hyperfine coupling tensor is not traceless   Hossam Elgabarty
• PM6D3H+, PM7, PM7-TS   E R
• CP2K ONLY works with libxc versions 2.2.2 and above   SaeeD PourasaD
• cp2k 3.0 installation error   SaeeD PourasaD
• QM/MM Calculation   ghislain.m... at gmail.com
• Have to use an unreasonably big QM box in a QM/MM calculation   ghislain.m... at gmail.com
• Compilation problem with Cygwin   Agilio Padua
• cp2k-3.0 possible infinite recursion during installation.   Agilio
• cp2k-3.0 possible infinite recursion during installation.   Ole Schütt
• cp2k-3.0 possible infinite recursion during installation.   brhr
• [CfP] 5th IEEE Track on Collaborative Modeling and Simulation (Comets 2016)   daniele
• Compilation problem with Cygwin   brhr
• molecular dipole moment   Kit Tang
• NPE_F and NPH ensembles   SaeeD PourasaD
• cp2k-3.0 possible infinite recursion during installation.   Agilio
• CP2K ONLY works with libxc versions 2.2.2 and above   Andreas Glöss
• molecular dipole moment   Andreas Glöss
• Postdoc in prebiotic computational chemistry at Sorbonne - Paris   Fabio Pietrucci
• CP2K ONLY works with libxc versions 2.2.2 and above   SaeeD PourasaD
• QM/MM Calculation   Linda Sundarti
• CP2K compilation error - Error: Missing actual argument for argument 'mpi_comm_all' at (1)   Ben Fotovich
• PM6D3H+, PM7, PM7-TS   E R
• CP2K 3.0 Compilation with libint   Michael Agiorgousis
• HOMO print out   Kit Tang
• cp2k users   Rizwan Nabi
• reference for qmmm link method   Geng Sun
• HOMO print out   Matt W
• How to set the positions of QMMM cell explicitly in QMMM calculation   Geng Sun
• [CP2K:7316] reference for qmmm link method   Teodoro Laino
• [CP2K:7317] How to set the positions of QMMM cell explicitly in QMMM calculation   Teodoro Laino
• [CP2K:7316] reference for qmmm link method   Geng Sun
• CP2K 3.0 Compilation with libint   Alfio Lazzaro
• CP2K compilation error - Error: Missing actual argument for argument 'mpi_comm_all' at (1)   Alfio Lazzaro
• CP2K 3.0 Compilation with libint   Michael Agiorgousis
• CP2K 3.0 Compilation with libint   Alfio Lazzaro
• questions regarding Monte Carlo simulations in CP2K   lar... at lbl.gov
• [CP2K:7317] How to set the positions of QMMM cell explicitly in QMMM calculation   Geng Sun
• Toolchain build for cp2k 3.0: elpa-2015.11.001_mt compilation fails   Matthias May
• Applying Sprik constraint method to the coordination number   Sal
• CP2K compilation error - Error: Missing actual argument for argument 'mpi_comm_all' at (1)   Ben Fotovich
• CP2K compilation error - Error: Missing actual argument for argument 'mpi_comm_all' at (1)   Alfio Lazzaro
• CP2K compilation error - Error: Missing actual argument for argument 'mpi_comm_all' at (1)   Ben Fotovich
• CP2K compilation error - Error: Missing actual argument for argument 'mpi_comm_all' at (1)   Ben Fotovich
• CP2K compilation error - Error: Missing actual argument for argument 'mpi_comm_all' at (1)   Ben Fotovich
• [CP2K:7333] Re: CP2K compilation error - Error: Missing actual argument for argument 'mpi_comm_all' at (1)   Michael Banck
• Toolchain build for cp2k 3.0: elpa-2015.11.001_mt compilation fails   Alfio Lazzaro
• CP2K 3.0 Compilation with libint   Michael Agiorgousis
• [CP2K:7264] libint2   Johannes Wagner
• Toolchain build for cp2k 3.0: elpa-2015.11.001_mt compilation fails   Matthias May
• libxsmm MNK, SSE and other inconsistencies   Johannes Wagner
• [CP2K:7333] Re: CP2K compilation error - Error: Missing actual argument for argument 'mpi_comm_all' at (1)   Ben Fotovich
• GEMC works with FIST but not with QS   lar... at lbl.gov
• Applying Sprik constraint method to the coordination number   Marcella Iannuzzi
• [CP2K:7333] Re: CP2K compilation error - Error: Missing actual argument for argument 'mpi_comm_all' at (1)   Alfio Lazzaro
• libxsmm MNK, SSE and other inconsistencies   Alfio Lazzaro
• Gnuplot for Distance vs Simulation Time   Linda Sundarti
• Toolchain build for cp2k 3.0: elpa-2015.11.001_mt compilation fails   Matthias May
• Applying Sprik constraint method to the coordination number   Sal
• [CP2K:7346] Gnuplot for Distance vs Simulation Time   Ari Paavo Seitsonen
• [CP2K:7346] Gnuplot for Distance vs Simulation Time   Linda Sundarti
• [CP2K:7312] Re: PM6D3H+, PM7, PM7-TS   hut... at chem.uzh.ch
• libxsmm MNK, SSE and other inconsistencies   Johannes Wagner
• libint cp2k flag inconsistencies   Johannes Wagner
• [CP2K:7353] libint cp2k flag inconsistencies   Michael Banck
• [CP2K:7353] libint cp2k flag inconsistencies   S Ling
• Eigenvalue Kpoint.   Albert de J.
• [CP2K:7333] Re: CP2K compilation error - Error: Missing actual argument for argument 'mpi_comm_all' at (1)   Ben Fotovich
• [CP2K:7357] Re: CP2K compilation error - Error: Missing actual argument for argument 'mpi_comm_all' at (1)   Michael Banck
• [CP2K:7356] Eigenvalue Kpoint.   hut... at chem.uzh.ch
• libxsmm MNK, SSE and other inconsistencies   Hans Pabst
• Velocity DCD file broken   NORMAN GEIST
• Velocity DCD file broken   Matthias Krack
• Now accepting applications for Margaret Butler Fellowship   Christopher Knight
• CP2K ONLY works with libxc versions 2.2.2 and above   Andreas Glöss
• Normal mode analysis and output of Hessian   Manish Shetty
• Velocity DCD file broken   Matt W
• Pseudupotential with no electron on one atom   Xun Wang
• Getting rid of multiple imaginary frequencies after CI-NEB Calculation   Natalie Austin
• [CP2K:7367] Getting rid of multiple imaginary frequencies after CI-NEB Calculation   S Ling
• [CP2K:7367] Getting rid of multiple imaginary frequencies after CI-NEB Calculation   Natalie Austin
• [CP2K:7370] Getting rid of multiple imaginary frequencies after CI-NEB Calculation   S Ling
• please help me   smzhe... at imr.ac.cn
• please help me   Samuel Andermatt
• Pseudupotential with no electron on one atom   Samuel Andermatt
• [CP2K:7357] Re: CP2K compilation error - Error: Missing actual argument for argument 'mpi_comm_all' at (1)   Ben Fotovich
• please help me   smzhe... at imr.ac.cn
• please help me   Samuel Andermatt
• please help me   smzhe... at imr.ac.cn
• Velocity DCD file broken   NORMAN GEIST
• Velocity DCD file broken   NORMAN GEIST
• [CP2K:7380] Re: Velocity DCD file broken   Krack Matthias (PSI)
• [CP2K:7380] Re: Velocity DCD file broken   NORMAN GEIST
• [CP2K:7381] Re: Velocity DCD file broken   Krack Matthias (PSI)
• [CP2K:7381] Re: Velocity DCD file broken   NORMAN GEIST
• [CP2K:7384] Re: Velocity DCD file broken   Krack Matthias (PSI)
• atomes go far away from box in NVT simulation   Conrad

Last message date: Sat Jan 30 10:02:00 UTC 2016
Archived on: Thu Mar 3 11:47:37 UTC 2022

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