[Wien] Parallel Wien2k using Intel MPI?

Hello, Our problem is more or less related to Wei Xie's postings of two weeks ago. We can't get Wien2k 10.1 running using the MPI setup. Serial versions and parallel versions based on ssh do work. Since his solution does not seem to work for us, I'll describe our problem/setup. FYI: the

[Wien] Parallel Wien2k using Intel MPI?

I don't think that this has much to do with Wien2k, it is an issue with how you are setting up your mpi. From the looks of it you are using MPICH2, whereas most of the scripts in Wien2k are setup to use MPICH1 which is rather simpler. For MPICH2 you have to setup the mpd daemon and configuration

[Wien] Parallel Wien2k using Intel MPI?

One addendum. Torque-MOAB probably sets up some default files for you in many cases under the assumption that all you are doing is running a single mpi task using all the nodes you asked for. You might be able to get away with something like changing to setenv WIEN_MPIRUN mpirun _EXEC_ and a

[Wien] A problem in volume otimization with sin orbit interaction

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[Wien] A problem in volume otimization with sin orbit interaction

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