> {t,x}leap don't build as 32bit programs on a 64 it machine,
> since LOADCC
> misses a '-m32' and gcc defaults to 64 bit mode during the
> linking stage.
You shouldn't really be doing this. If you are on a 64 bit AMD or P4 then
you should make sure you use the fce version of the intel compiler. This
should compile leap with no problems. If you try to compile 32 bit you are
likely to run into missing libraries etc.
use
./configure ifort_x86_64
> ...Thats for 'make serial'
> Once that's done anyway, 'make test.serial' in $AMBERHOME/test
> gives some errors due to missing input files.
> Worse: target 'test.sander.DIVCON' exits with a segfault, but
> trouble seem
> to start with "AM1ESCF = NaN" in 2pk4_stan.out.
Yeap, I know about this Divcon only works if you use MKL - I have emailed
them and told them they need to fix it ASAP.
> Several further divcon test quit with something like
> "Error: cannot run "$AMBERHOME/exe/divcon" of bcc() in
> charge.c properly,
> exit"
>
> ...Recompiling without optimization cures all "divcon"
> trouble. So this
> might be a compiler error. On the other hand, we've seen quite some
> "compiler errors" from icc (not ifort) here, which turned out be nasty
> self-made errors...
I would assume the latter as I have run into these problems with several
different compilers. MKL seems to fix it all which suggests dodgy code...
> Run.dhfr.min gives a segfault (in nblist_mp_nonbond_list_
> (?), thanks gdb).
> So does {...}/qmmm2/1NLN_periodic_lnk_atoms/Run.1NLN_min,
> inside the same
> routine.
> Same error occurs in
> {...}/qmmm2/MG_QM_water_MM_AM1_periodic/Run.{notimaged,imaged,
img_center}
> as well as some more tests.
Can you find out which line it segfaults on please. Recompile with
debugging
on. Replace the -ip -O3 -axWP in the config.h with -g, and put -g after
ifort on the build line. Then get it to bomb in idb and then type 'where'.
BTW, you are building 64 bit here yes?
All the best
Ross
/\
\/
|\oss Walker
| Department of Molecular Biology TPC15 |
| The Scripps Research Institute |
| Tel: +1 858 784 8889 | EMail:- ross.rosswalker.co.uk |
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Received on Wed Apr 05 2006 - 23:49:43 PDT
