[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] parallel wien2k

- Original Message - From: Zhiyong Zhang zyzhang at stanford.edu To: A Mailing list for WIEN2k users wien at zeus.theochem.tuwien.ac.at Sent: Wednesday, February 24, 2010 5:16:23 PM GMT -08:00 US/Canada Pacific Subject: Re: [Wien] parallel wien2k Dear Laurence and All, Thank you very

[Wien] parallel wien2k

- From: Zhiyong Zhang zyzh...@stanford.edu To: A Mailing list for WIEN2k users wien at zeus.theochem.tuwien.ac.at Sent: Wednesday, February 24, 2010 5:16:23 PM GMT -08:00 US/Canada Pacific Subject: Re: [Wien] parallel wien2k Dear Laurence and All, Thank you very much for the information. It has been

[Wien] parallel wien2k

Subject: Re: [Wien] parallel wien2k Several points: 1) You only use -fc X for a structure with variable atomic positions, and the TiC example has none so it will report that there are no forces (but this should not stop the calculation). 2) The NaN in your case.vns file means that something went

[Wien] parallel wien2k

Hi Zhiyong What is your test case? remember that forces are printed if you have atoms located in general positions. For example, Fe in the bcc space group, will not print forces, since all atoms have the same symmetric environment. Regards Ricardo --

[Wien] parallel wien2k

Dear All, I am trying to test wien2k in parallel mode and I got into some problem. I am using run_lapw -p -i 40 -fc 0.001 -I If I use a number of 0.001 for the option fc above, I got the following error: Force-convergence not possible. Forces not present. If I do not use a