Re: [AMBER-Developers] new locations for sander QM/MM routines

From: case <>
Date: Sat, 11 Jul 2009 21:47:21 +0100

On Fri, Jul 10, 2009, Ross Walker wrote:
> 1) Parallel building now appears to be broken.
> ./configure_amber -static -nopar -nosanderidc -nobintraj ifort
> make -j8 bad. If you look at amber11/src/sqm/Makefile, you will see that it
forces a make of qmmm_module.o, before anything else, and that the makedepend
script removed those dependencies. This is because the regular and sqm
versions of qmmm_module.o have different API's, something that our makedepend
scripts are not equiped to handle.

But this change breaks the way parallel make operates. I've committed a fix
that goes back to the older way. Meaning that now "make sqm" is probably
broken, but no-one is using that anyway.

> If I use the depend file in the tree and make without the -j8 then it
> compiles okay but the linking is hosed with loads of missing lapack
> references unless I use MKL.

Are the missing refs from sqm routines? I'll check in an updated Makefile
for amber11/src/sander which puts libsqm.a before lapack.a. But this was not
a problem for me on macosx, so I'm not sure if it is all that is required.


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Received on Sat Jul 11 2009 - 18:04:44 PDT
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