http://www.charmm.org/ubbthreads-7-5-5/ubbthreads.php CHARMM forums: installation and performance CHARMM Forums - UBB.threads(tm) http://www.charmm.org/ubbthreads-7-5-5/ubbthreads.php?ubb=showflat&Number=27628#Post27628 Posted by rmv:
There can be many different causes for a seg fault, including how the program was compiled. Some suggestions--[list] [*] increase the CUTOFF for CRYSTAL BUILD until you get 26 transformations [*] post the install.com command line used to build CHA]]> Fri, 10 Jun 2011 12:28:29 CDT http://www.charmm.org/ubbthreads-7-5-5/ubbthreads.php?ubb=showflat&Number=27575#Post27575 Posted by farzad:
[quote=lennart]I think you can change that IARG4 to IARG in startup.src and just give your install.com command again. [/quote] Hey buddy :D Thank you. It works. I modified 'startup.src' and change the IARG4 to IRAG in a function. After that, I]]> Sat, 28 May 2011 09:28:08 CDT http://www.charmm.org/ubbthreads-7-5-5/ubbthreads.php?ubb=showflat&Number=27534#Post27534 Posted by olahjulcsi:
Dear All, we are trying with our system administrator to compile charmm35b5 and gamess version 2010october 1 together using the intel compilher. We cannot find the gmscomp_gnu file anywhere, could anyone please gives a hint where to find it? Al]]> Tue, 24 May 2011 04:57:38 CDT http://www.charmm.org/ubbthreads-7-5-5/ubbthreads.php?ubb=showflat&Number=27331#Post27331 Posted by Kenno:
Umm... AFAIK, only the old single-core opterons did not support sse3; all newer opterons do. Confusingly, sse3 shows up as "pni" in /proc/cpuinfo .]]> Sun, 24 Apr 2011 23:36:10 CDT http://www.charmm.org/ubbthreads-7-5-5/ubbthreads.php?ubb=showflat&Number=27149#Post27149 Posted by rmv:
I think that disabling the RMD code helped a lot; I recall that someone had coded a number of large static arrays instead of using the HEAP mechanism. I recommend disabling the line [font:Courier New]echo "RMD " >> $chmbuild/pref$$.dat[/font] ]]> Tue, 12 Apr 2011 21:22:13 CDT http://www.charmm.org/ubbthreads-7-5-5/ubbthreads.php?ubb=showflat&Number=27125#Post27125 Posted by sherwood:
Hi, Has anyone managed to build a CHARMM c35bx version using the ftn wrapper for the default PGI compilers on the Cray XE6 ? thanks, Paul]]> Tue, 12 Apr 2011 05:12:12 CDT http://www.charmm.org/ubbthreads-7-5-5/ubbthreads.php?ubb=showflat&Number=27104#Post27104 Posted by Kenno:
[quote=gak5001]2) Our version of openmpi is built using gcc and this also used gfortran and not the latest one. Since I can't even get past the initial serial install, I can't really figure out how to proceed.[/quote]It is very likely that you will ]]> Mon, 11 Apr 2011 12:36:41 CDT http://www.charmm.org/ubbthreads-7-5-5/ubbthreads.php?ubb=showflat&Number=27090#Post27090 Posted by rmv:
Have you run the test case suite? Completing the compilation is not enough to say that everything is fine. The error suggests a problem with HEAP expansion, a memory management issue. It is possible the X86_64 argument to install.com may be ne]]> Sat, 09 Apr 2011 14:33:41 CDT http://www.charmm.org/ubbthreads-7-5-5/ubbthreads.php?ubb=showflat&Number=27040#Post27040 Posted by Kenno:
Also, c36a1 is an obsolete developmental version - if you're going to use c36, you might want to give c36a6 a try. But that isn't likely to solve your compilation problem.]]> Tue, 05 Apr 2011 16:58:27 CDT http://www.charmm.org/ubbthreads-7-5-5/ubbthreads.php?ubb=showflat&Number=26965#Post26965 Posted by Kenno:
There are at least two easy workarounds:[list][*]Edit EMAP out of pref.dat (if you're not using it) [*]Overwrite emap/emapsubs.src with the old version from c35a5 (and insert an extra line that says "ACW=ZERO" at line 3225)[/list] I never realized ]]> Wed, 30 Mar 2011 16:37:26 CDT