April 2008 Archives by date

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Starting: Tue Apr 1 06:44:40 UTC 2008
Ending: Wed Apr 30 15:36:50 UTC 2008
Messages: 87

• parallel distribution of data   Matt W
• [CP2K:912] Re: parallel distribution of data   Teodoro Laino
• [CP2K:912] Re: parallel distribution of data   Teodoro Laino
• cholesky error during wave function optimization   Ali
• ET_COUPLING   Ali
• ET_COUPLING   flo
• CP2K compilation on p5series AIX 5.3   CompilationAIX
• [CP2K:918] CP2K compilation on p5series AIX 5.3   Teodoro Laino
• CP2K compilation on p5series AIX 5.3   CompilationAIX
• [CP2K:918] CP2K compilation on p5series AIX 5.3   Teodoro Laino
• CP2K compilation on p5series AIX 5.3   Matt W
• CP2K compilation on p5series AIX 5.3   CompilationAIX
• CP2K compilation on p5series AIX 5.3   Matt W
• [CP2K:924] Re: CP2K compilation on p5series AIX 5.3   LIANG Yunfeng
• CP2K compilation on p5series AIX 5.3   Matt W
• [CP2K:926] Re: CP2K compilation on p5series AIX 5.3   LIANG Yunfeng
• [CP2K:923] Re: CP2K compilation on p5series AIX 5.3   Teodoro Laino
• CP2K compilation on p5series AIX 5.3   CompilationAIX
• [CP2K:929] Re: CP2K compilation on p5series AIX 5.3   Teodoro Laino
• CP2K compilation on p5series AIX 5.3   Axel
• CP2K compilation on p5series AIX 5.3   CompilationAIX
• CP2K compilation on p5series AIX 5.3   Axel
• [CP2K:932] Re: CP2K compilation on p5series AIX 5.3   LIANG Yunfeng
• [CP2K:928] Re: CP2K compilation on p5series AIX 5.3   LIANG Yunfeng
• fftsgl compile broken   Ben Levine
• [CP2K:928] Re: CP2K compilation on p5series AIX 5.3   LIANG Yunfeng
• [CP2K:936] fftsgl compile broken   Teodoro Laino
• calculate X-Ray structure factor   LIANG Yunfeng
• fftsgl compile broken   Ben Levine
• CP2K compilation on p5series AIX 5.3   CompilationAIX
• cell optimizations   carlos
• cell optimizations   tkuehne
• force constants for umbrella sampling   Ali
• [CP2K:944] force constants for umbrella sampling   Teodoro Laino
• the input file   LIANG Yunfeng
• MD timings   Anthony Reilly
• [CP2K:947] MD timings   Teodoro Laino
• problems using CSVR thermostat   Ali
• [CP2K:949] problems using CSVR thermostat   Teodoro Laino
• force constants for umbrella sampling   Ali
• [CP2K:951] Re: force constants for umbrella sampling   Teodoro Laino
• SCF goes wrong in QMMM after 37000 steps   Csilla Varnai
• [CP2K:953] SCF goes wrong in QMMM after 37000 steps   Teodoro Laino
• [CP2K:954] Re: SCF goes wrong in QMMM after 37000 steps   Csilla Varnai
• [CP2K:955] Re: SCF goes wrong in QMMM after 37000 steps   Teodoro Laino
• Some tests on Opteron cluster (strange???)   ilya
• [CP2K:957] Some tests on Opteron cluster (strange???)   Teodoro Laino
• energy conservation during a QMMM run   Csilla Varnai
• [CP2K:959] energy conservation during a QMMM run   Teodoro Laino
• Some tests on Opteron cluster (strange???)   Axel
• energy conservation during a QMMM run   Axel
• Some tests on Opteron cluster (strange???)   ilya
• VDOS from BLYP is ok   LIANG Yunfeng
• VDOS from BLYP is ok   Axel
• [CP2K:/] Re: energy conservation during a QMMM run   Csilla Varnai
• the input file   Matthias
• PMF for butane rotation   ilya
• [CP2K:968] PMF for butane rotation   Teodoro Laino
• time for every MD step   LIANG Yunfeng
• time for every MD step   Axel
• intel v10.1 compilers   Axel
• [CP2K:972] intel v10.1 compilers   Teodoro Laino
• [CP2K:971] Re: time for every MD step   LIANG Yunfeng
• time for every MD step   Matt W
• [CP2K:975] Re: time for every MD step   LIANG Yunfeng
• time for every MD step   Teo
• [CP2K:977] Re: time for every MD step   LIANG Yunfeng
• time for every MD step   Axel
• [CP2K:979] Re: time for every MD step   LIANG Yunfeng
• time for every MD step   Axel
• [CP2K:978] Re: time for every MD step   Teodoro Laino
• intel v10.1 compilers   ilya
• [CP2K:983] Re: intel v10.1 compilers   LIANG Yunfeng
• [CP2K:981] Re: time for every MD step   LIANG Yunfeng
• intel v10.1 compilers   Axel
• Conserved QNTY and metadynamics   ilya
• intel v10.1 compilers   ilya
• meaning of cube files for HOMO and LUMO   rutu
• [CP2K:987] Conserved QNTY and metadynamics   Teodoro Laino
• intel v10.1 compilers   Rad
• CP2K compilation on p5series AIX 5.3   CompilationAIX
• [CP2K:992] Re: CP2K compilation on p5series AIX 5.3   Teodoro Laino
• [CP2K:968] PMF for butane rotation   Teodoro Laino
• PMF for butane rotation   ilya
• Suggestion (BASIS_SET, POTENTIAL, ...)   ilya
• [CP2K:996] Suggestion (BASIS_SET, POTENTIAL, ...)   Teodoro Laino
• PM6   Teodoro Laino

Last message date: Wed Apr 30 15:36:50 UTC 2008
Archived on: Thu Mar 3 11:47:23 UTC 2022

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