[gmx-users] Gromacs 3.3.3 on Lion Xgrid

[Benjamin Hall]

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

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Dr Benjamin A Hall
Centre for Computational Science, Department of Chemistry, UCL
benjamin.a.hall at ucl.ac.uk