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SHELXL: Difference between revisions
→Compiling SHELXL on a Mac
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SHELXC/D/E and test data may be downloaded from the SHELX fileserver. The application form should be printed out from http://shelx.uni-ac.gwdg.de/SHELX/ This form should be completed and faxed to +49-551-392582. Downloading instructions will then be emailed to the address given on the form, so please write the email address CLEARLY. The programs are free to academics but a small license fee is required for 'for-profit' use. <br> | SHELXC/D/E and test data may be downloaded from the SHELX fileserver. The application form should be printed out from http://shelx.uni-ac.gwdg.de/SHELX/ This form should be completed and faxed to +49-551-392582. Downloading instructions will then be emailed to the address given on the form, so please write the email address CLEARLY. The programs are free to academics but a small license fee is required for 'for-profit' use. <br> | ||
== Installing of the multiprocessor version on a Mac == | |||
The mp version of SHELXL runs on all 16 processors of a Mac (two quad core with hyperthreading). In a test case, the refinement with total processor time of 70.7 seconds was finished within less than six seconds:-) | |||
The following packages need to be installed before the compilation: | |||
* XCode 312_2621_developerdvd.dmg (downloaded from apple - 996 MB) | |||
* Intel fortran compiler Professional 31 day evaluation version) | |||
*# m_cprof_p_11.0.059.dmg (downloaded from intel - 343 MB) | |||
*# m_cprof_ifort_redist_p_11.0.059.dmg (downloaded from intel - 20,3 MB) | |||
the compilation works smoothly, but instead of -static flag, it is necessary to use a -static-intel flag. A 64 bit compilation is invoked with: | |||
ifort -axPT -openmp -ip -static-intel shelxh_omp.f shelxlv_omp.f -o shelxl_omp.64bit | |||
== References and other sources of information == | == References and other sources of information == | ||