[gmx-users] Gromacs 3.3.3 on Lion Xgrid

[Peter C. Lai]

dtrace and see what it's trying to exec?

I have a feeling that it's due to Xcode shipping with LLVM trying to
emulate GCC and something doesn't like it.

On 2012-03-06 09:03:34PM +0000, Benjamin Hall wrote:
> Hi
> 
> I realise this is a question regarding an old version of gromacs on a new OS, but I was hoping that someone could tell me why grompp might fail in 3.3.3 with the following error
> 
> llvm-gcc-4.2: error trying to exec 'i686-apple-darwin10-llvm-gcc-4.2': execvp: No such file or directory
> 
> In particular, what exactly can't be found and where does grompp/cpp expect it to be? I'm interested as I've developed a program which automates gromacs runs. This works well in snow leopard & leopard when run through Xgrid, but mysteriously fails when run through Xgrid on lion. I have a version which runs with gromacs 4.5 (though I'd like to distribute both as I've used 3.3.3 extensively), and I'm confident that the issue is due to Xgrid (as I can run the simulations outside of Xgrid) but to know whats gone wrong I need to understand the origin of this error.
> 
> Thanks in advance
> 
> Ben
> 
> --
> Dr Benjamin A Hall
> Centre for Computational Science, Department of Chemistry, UCL
> benjamin.a.hall at ucl.ac.uk
> 
> 
> 
> 
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Peter C. Lai			| University of Alabama-Birmingham
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