OpenMP parallelization of CNS 1.2 =================================
I have worked out how to efficiently parallelize CNS. To use this, you'll have to patch the source code. The patch leaves the source code practically unchanged, because it only inserts lines that start with "!$"and are therefore understood as comments by the compiler, unless a specific compiler option (-openmp in the case of ifort) is used.
The patch is for CNS 1.2 (and also works with 1.1). It was tested quite a bit by me and others, but I cannot take any responsibility if it does
not work for you.The speedup by parallelization occurs only for crystallographic calculations which involve electron density calculations and FFTs. The result is a reduction of wall-clock time for a CNS job by a factor of 1/2 - 1/3 on a Quad-processor machine. A factor of 2/3 can be expected on a Dual-core machine.
Distribution ============ Axel Bruenger approved that I send out the patch to interested people. Please send requests for the patch to me ([EMAIL PROTECTED]), and please also report bugs in the patch to me. -- Kay Diederichs http://strucbio.biologie.uni-konstanz.de email: [EMAIL PROTECTED] Tel +49 7531 88 4049 Fax 3183 Fachbereich Biologie, Universität Konstanz, Box M647, D-78457 Konstanz
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