AMBER Archive (2008)

Subject: Re: AMBER: Amber10 on Leopard with Intel compilers, "Undefined symbols" error

From: David A. Case (case_at_scripps.edu)
Date: Wed Apr 23 2008 - 13:34:30 CDT

On Wed, Apr 23, 2008, Yu Chen wrote:
>
> I made some progress on Intel compilers with version 10(seems can't use
> 64bit compiler with AmberTools). But got stuck with some "Undefined
> symbols, "_ts_module_mp_boptts_", referenced from:
> _ts_module_mp_boptts_$non_lazy_ptr in libdivcon.a" ... problems

The workaround is to give to "-nosanderidc" flag to configure_amber. The
divcon people may be able to start using macosx, but until that happens, or
someone else debugs this, you will need to disable the divcon part. This is
unlikely to be a limitation for most calculations.

> then I edit the config_amber.h file replace the gcc with icc and g++ with
> icpc (config_amber.h is attached too)

I don't think there is any need to do this, but maybe it doesn't hurt. There
are no performance-critical parts of Amber that are in C, so there is really
no reason that I know of to use icc rather than gcc here.

> Undefined symbols:
> "_ts_module_mp_boptts_", referenced from:
> _ts_module_mp_boptts_$non_lazy_ptr in

The hopeful thing is that these routines are not really needed for QM/MM
anyway. One of the things on the divcon "to-do" list is to not compile
things into sander that are not needed (because it unnecessarily exposes
one to compiler problems). I'll cc this email to qtp to see if someone there
has time to look at it.

...thanks for the report, and for being the Mac guinea pig!....dac

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