March 2009 Archives by date

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Starting: Mon Mar 2 08:51:39 UTC 2009
Ending: Mon Mar 23 11:39:37 UTC 2009
Messages: 118

• Example input   Matthias Krack
• glibc detected malloc(): memory corruption   renedominik
• glibc detected malloc(): memory corruption   Axel
• [CP2K:1819] Re: Example input   Ondrej Marsalek
• CP2K calculation stuck in communication   Ondrej Marsalek
• CP2K calculation stuck in communication   Axel
• [CP2K:1824] Re: CP2K calculation stuck in communication   Ondrej Marsalek
• [CP2K:1824] Re: CP2K calculation stuck in communication   Ondrej Marsalek
• CP2K calculation stuck in communication   Axel
• CP2K calculation stuck in communication   Axel
• ERROR in rs_pw_transfer during cell optimization   Andrzej
• [CP2K:1829] ERROR in rs_pw_transfer during cell optimization   Teodoro Laino
• [CP2K:1830] Re: ERROR in rs_pw_transfer during cell optimization   Juerg Hutter
• ERROR in rs_pw_transfer during cell optimization   Andrzej
• ERROR in rs_pw_transfer during cell optimization   Matthias Krack
• Ab initio MD   Axel
• Wrong shielding value from NMR calculation   Lekpa Duukori
• Ab initio MD   Jörg Saßmannshausen
• Question regarding frequency analysis   Jörg Saßmannshausen
• segmentation fault on a water example   Marius Retegan
• segmentation fault on a water example   Marius Retegan
• [CP2K:1839] segmentation fault on a water example   Teodoro Laino
• [CP2K:1840] Re: segmentation fault on a water example   Teodoro Laino
• [CP2K:1840] Re: segmentation fault on a water example   Fawzi Mohamed
• [CP2K:1843] Re: segmentation fault on a water example   Santo K. P.
• [CP2K:1838] Question regarding frequency analysis   Teodoro Laino
• segmentation fault on a water example   Axel
• problem with total charge density and graphite calculations   Andrzej
• problem with total charge density and graphite calculations   Matt W
• problem with total charge density and graphite calculations   Andrzej
• problem with total charge density and graphite calculations   Matt W
• [CP2K:1849] Re: problem with total charge density and graphite calculations   Juerg Hutter
• [CP2K:1846] Re: segmentation fault on a water example   Marius Retegan
• segmentation fault on a water example   Axel
• problem with total charge density and graphite calculations   Andrzej
• Question regarding frequency analysis   Sassy
• Wrong shielding value from NMR calculation   vweber
• how to calculate dynamical matrix analytically and output it?   molecule
• methane in a water box with FIST   Marius Retegan
• [CP2K:1858] methane in a water box with FIST   Teodoro Laino
• path optimization   ivaylo
• [CP2K:1860] path optimization   Laino Teodoro
• path optimization   Teo
• [CP2K:1857] how to calculate dynamical matrix analytically and output it?   Juerg Hutter
• [CP2K:1859] Re: methane in a water box with FIST   Marius Retegan
• [CP2K:1864] Re: methane in a water box with FIST   Teodoro Laino
• [CP2K:1865] Re: methane in a water box with FIST   Marius Retegan
• [CP2K:1866] Re: methane in a water box with FIST   Teodoro Laino
• methane in a water box with FIST   Axel
• [CP2K:1868] Re: methane in a water box with FIST   Fawzi Mohamed
• methane in a water box with FIST   Axel
• [CP2K:1870] Re: methane in a water box with FIST   Fawzi Mohamed
• path optimization   ivaylo
• [CP2K:1872] Re: path optimization   Teodoro Laino
• Wrong shielding value from NMR calculation   yimanu
• CUDA build   Ondrej Marsalek
• Energy is NaN with CUFFT   Ondrej Marsalek
• Energy is NaN with CUFFT   Axel
• Energy is NaN with CUFFT   Axel
• Grimme correction and supercell   Andrzej
• Grimme correction and supercell   Axel
• [CP2K:1880] Re: Grimme correction and supercell   Teodoro Laino
• CP2K on NCSA machines?   ckinztho
• CP2K on NCSA machines?   jjkin
• [CP2K:1877] Re: Energy is NaN with CUFFT   Ondrej Marsalek
• Grimme correction and supercell   Andrzej
• Energy is NaN with CUFFT   Axel
• Geometry optimization convergence problem   Peter
• [CP2K:1887] Geometry optimization convergence problem   Teodoro Laino
• [CP2K:1887] Geometry optimization convergence problem   Teodoro Laino
• [CP2K:1886] Re: Energy is NaN with CUFFT   Ondrej Marsalek
• Energy is NaN with CUFFT   Axel
• Geometry optimization convergence problem   Peter
• [CP2K:1892] Re: Geometry optimization convergence problem   Teodoro Laino
• [CP2K:1885] Re: Grimme correction and supercell   Teodoro Laino
• Grimme correction and supercell   Daniele Passerone
• [CP2K:1895] Re: Grimme correction and supercell   Teodoro Laino
• Langevin references   Daniel_M
• [CP2K:1897] Langevin references   Fawzi Mohamed
• methane in a water box QM/MM   Marius Retegan
• [CP2K:1899] methane in a water box QM/MM   Teodoro Laino
• [CP2K:1899] methane in a water box QM/MM   Juerg Hutter
• methane in a water box QM/MM   Axel
• [CP2K:1899] methane in a water box QM/MM   Teodoro Laino
• [CP2K:1903] Re: methane in a water box QM/MM   Marius Retegan
• [CP2K:1903] Re: methane in a water box QM/MM   Marius Retegan
• methane in a water box QM/MM   Axel
• [CP2K:1905] Re: methane in a water box QM/MM   Teodoro Laino
• unrestricted singlet   William
• [CP2K:1898] Re: Langevin references   Ondrej Marsalek
• [CP2K:1907] Re: methane in a water box QM/MM   Marius Retegan
• [CP2K:1891] Re: Energy is NaN with CUFFT   Ondrej Marsalek
• [CP2K:1898] Re: Langevin references   Ondrej Marsalek
• Langevin references   Matthias Krack
• [CP2K:1819] Re: Example input   Ondrej Marsalek
• Example input   Matthias Krack
• charge density with hybrid functional   bari... at gmail.com
• [CP2K:1916] charge density with hybrid functional   Juerg Hutter
• charge density with hybrid functional   bari... at gmail.com
• charge density with hybrid functional   bari... at gmail.com
• unrestricted singlet   Matthias Krack
• Data output from CP2K   Ondrej Marsalek
• problem generating basis set   Jörg Saßmannshausen
• [CP2K:1922] problem generating basis set   Marius Retegan
• [CP2K:1923] Re: problem generating basis set   Jörg Saßmannshausen
• problem generating basis set   Matthias Krack
• [CP2K:1925] Re: problem generating basis set   Jörg Saßmannshausen
• [CP2K:1819] Re: Example input   Ondrej Marsalek
• [CP2K:1819] Re: Example input   Ondrej Marsalek
• QMMM: MM SPLINE: no convergence   Peter
• [CP2K:1929] QMMM: MM SPLINE: no convergence   Laino Teodoro
• [CP2K:1930] Re: QMMM: MM SPLINE: no convergence   Peter Mamonov
• [CP2K:1931] Re: QMMM: MM SPLINE: no convergence   Laino Teodoro
• Lagrange multipliers   ivaylo
• [CP2K:1933] Lagrange multipliers   Laino Teodoro
• Lagrange multipliers   ivaylo
• [CP2K:1935] Re: Lagrange multipliers   Laino Teodoro
• [CP2K:1932] Re: QMMM: MM SPLINE: no convergence   Peter Mamonov

Last message date: Mon Mar 23 11:39:37 UTC 2009
Archived on: Thu Mar 3 11:47:25 UTC 2022

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