AMBER Archive (2004)

Subject: Re: AMBER: Compiling Antechamber/Amber8 with ia64_ifort

From: Andreas Svrcek-Seiler (svrci_at_tbi.univie.ac.at)
Date: Mon Dec 06 2004 - 02:56:34 CST

Hi,
> Wornings:
> icc -c -O2 -o am1bcc.o am1bcc.c
> rotate.c(41): warning #1572: floating-point equality and inequality comparisons
> are unreliable
> if (yc == 0)
> etc...
...these warnings are harmless and just a reminder that one *might* get
unexpected results when relying on (float) x == (float) y.

> Errors:
> icc -O2 atomtype.o -lm -o atomtype
> icc -c -o bondtype.o bondtype.C
> icc bondtype.o -lm -o bondtype
> bondtype.o(.text+0xe982): In function `get_addrs(std::vector<Point, std::allocat
> or<Point> >)':
> : undefined reference to `std::__default_alloc_template<true, 0>::deallocate(voi
> d*, unsigned long)'
> bondtype.o(.text+0xea92): In function `get_addrs(std::vector<Point, std::allocat
> or<Point> >)':
> etc...

...I just tried compiling the antechamber stuff with icc:

a final

icc bondtype.o /opt/intel_cc_81/lib/libcxa.a /opt/intel_cc_81/lib/libcprts.a /opt/intel_cc_81/lib/libunwind.a -o bondtype

does the trick.
Since I don't guess the programs in ${AMBERHOME}/src/antechamber are time
critical (and icc doesn't really always produce faster executables anyway)
it might be simpler to use gcc/g++ instead.

Note that you migh find the above libraries in another path (most probably
/opt/intel_cc_80/...)

good luck
Andreas
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