Hi Bernhard, I parallelized ESSENS, SHELXL, CNS and a few other programs, and wrote a paper about it (long time ago, in J. Appl. Cryst I think). It's actually not difficult to parallelize with OpenMP, but it needs time - developers seemingly rather spend their time on other things.
Automatic parallelization by compiler options helps only in the most trivial cases. It is my experience that the code must be adapted to reach a useful level of parallelization. best, Kay On Thu, 9 Feb 2017 12:33:05 -0800, Bernhard Rupp <hofkristall...@gmail.com> wrote: >Hi Developers, > > > >I am wondering whether we fully utilize our hardware, and knowing not much >about the finer detail, I'd like to ask a few questions. > > > >Most workstations have 6-12 or more cores, and equipped with plenty of cheap >memory and SSD arrays and some overclocking, these machines > >are pretty decent. Some programs, like xds-par which I run under Win10 in a >Fedora/RH VM fully use the cores and are blazing fast. > >On WIN10, some like Shelxd also use all the cores. > > > >In principle, almost all multi-solution programs should be able to be >parallelized relatively simple, by spawning threads and combining the > >results later (which I could do e.g. with my arp/warp implements). > > > >Unfortunately, also some stuff that could be easily run on multiple cores >like phenix multi-conformer refi, epmr, or similar does not, > >or not on Windows. Why not and how difficult is that to change? > > > >Second, even other programs that have nested loops (and who has not) can be >compiled with e.g. the ifort compiler to use multiple > >threads and cores on the i7 series, at least. It is just weird to have say >refmac putter along in one core on a de facto semi-idle workstation. > > > >Is (automated) parallelization via compiler directives feasible, also on >Win, what would it bring, how difficult? > > > >Thx, BR > > > >------------------------------------------------------ > >Bernhard Rupp > >Crystallographiae Vindicis Militum Ordo > > <http://www.hofkristallamt.org/> http://www.hofkristallamt.org/ > > <mailto:b...@hofkristallamt.org> b...@hofkristallamt.org > >+1 925 209 7429 > >+43 767 571 0536 > >------------------------------------------------------ > >Many plausible ideas vanish > >at the presence of thought > >------------------------------------------------------ > > > >
