[Wien] Parallel calculation with Dual Quad Core Processors

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[Wien] Parallel calculation with Dual Quad Core Processors

Do you use the serial or the parallel version of the MKL ? The MKL that is used for matrix operations is internally parllelized, the behaviour is usually controlled by the environment variables OMP_NUM_THREADS or MKL_NUM_THREADS as well as some other MKL rlated ones (check the MKL manual). The

[Wien] Running on Teragrid (queenbee.loni-lsu)

Has anyone got anywhere with running Wien2k on the Teragrid (specifically Queenbee). I'm using version 9.1 with ifort 10.1/cmkl and have compiled using both mvapich and mvapich2. So far mvapich works, but larger lapw1_mpi using 256 cores hang which I cannot get mvapich2 to even run the straight

[Wien] Orbital Polarization

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[Wien] XCrysDen in w2web?

Dear Prof. Blaha, The suggested procedure works fine. Thank you very much, Jianxin On Jan 9, 2010, at 7:05 AM, Peter Blaha wrote: At localhost issue: ssh -X hostname_where_w2web_runs(the -X option directs the X- windows system to open screens on loc.host) ps -ef |grep w2web kill