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Hello Martin-- > >> > >> I have just upgraded from XPLOR-NIH version 2.16 to 2.23. To my > >> surprise, my structure calculation (a modified sa.inp) runs > >> considerably slower using the new version: calculating 20 structures > >> takes 23 minutes with 2.16 but 37 minutes with 2.23. Could there be a > >> problem with my set-up of 2.23? > >> > >> I'm running XPLOR-NIH on a 2.33 GHz Intel Mac with OS 10.5.7. > >> > > Your results are a bit worse than mine, but the trend is the same- > > version 2.16 is faster than subsequent releases for Intel Macs. This > > is > > due to the fact that 2.16 was compiled using Intel compilers, > > while I used GNU compilers for the others. Binary speed should improve > > if I upgrade to more recent GNU compilers. > > > > I believe I could download evaluation versions of Intel C++ and > Fortran compilers from the Intel website. Do you think it would be a > good idea for me to try and compile XPLOR using those? Otherwise I'll > continue using 2.16 for the time being. > I'm curious about the results, but I warn you that I stopped using Intel compilers partially because I ran in to errors, and (from what I understood) Intel told me that the way Xplor-NIH uses shared libraries is not supported by the Intel compilers. I haven't tried them for quite a while, though. best regards-- Charles -----BEGIN PGP SIGNATURE----- Version: GnuPG v1.4.9 (GNU/Linux) Comment: Processed by Mailcrypt 3.5.8+ <http://mailcrypt.sourceforge.net/> iEYEARECAAYFAko3xMMACgkQPK2zrJwS/lbM3gCeJZYed1fhHSgUxx1faXpNeZ+L JtAAn3E6/mkYlTEcWvZRFRK+niw2ypBA =0w2C -----END PGP SIGNATURE-----
