On Tue, Dec 17, 2013 at 03:32:52PM +0000, Adam Ralph wrote: > Dear Chang, > > Some CCP4 progs can be used with a multi-core machine, > using OpenMP threads (including refmac it would appear). You will
I think only phaser and aimless. Of course using 4 cores doesn't mean running 4 times faster (it's more like ~2x faster for Phaser). > need to compile the code from source rather than taking the binary > versions These programs are already compiled with openMP in CCP4 > Even if the CCP4 apps are not parallel themselves, they can access > a parallel version of libraries e.g. FFTW, LAPACK. Again you will > probably need to compile CCP4 from source and link with the correct > libraries. It's possible, but I doubt it it will make noticeable difference. Refmac runs don't spend much time in LAPACK. Probably the same with FFTW which is used by programs that use Kevin's clipper. One thing that can make a big difference is env. variable GFORTRAN_UNBUFFERED_ALL. It shouldn't be set. If it is set, some programs run a few times slower. Marcin -- Scanned by iCritical.
