[gmx-users] Problems installing GMX 4.0 RC4

Justin A. Lemkul jalemkul at vt.edu
Thu Oct 9 16:55:05 CEST 2008

Erik Lindahl wrote:
> On Oct 9, 2008, at 5:24 AM, Justin A. Lemkul wrote:
>> To follow up just a bit more - it appears that this problem is 
>> isolated to the PowerPC architecture.  I can compile and install RC4 
>> on my own laptop (a recent Intel Mac) with no problems.
> I think it's the shared libraries in combination with MPI. We've had 
> those issues before on AIX, where it turned out to be completely 
> impossible to get shared libraries working with the vendor-provided MPI 
> version.
> Actually, if the --disable-shared option solves it, could you see what 
> happens if you try to compile without MPI, but with shared libraries?

OK.  Installing without MPI with shared libraries is fine.

Installing with MPI and --disable-shared successfully gives me an MPI-enabled mdrun.

I should also note that David's advice to use the configure script from RC3 
works, without explicitly specifying --disable-shared; maybe that will give you 
some useful information.


> If that works, we might take a middle road and just disable shared 
> libraries when MPI is used. In all other cases it should work great, and 
> it reduces the installation size by an order of magnitude (and there's 
> always an option to disable it, just in case).
> Cheers,
> Erik


Justin A. Lemkul
Graduate Research Assistant
Department of Biochemistry
Virginia Tech
Blacksburg, VA
jalemkul[at]vt.edu | (540) 231-9080


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