Rad, Is this NPT issue reproducible on other computer platforms? Please test that for us if you can. <div>On 11/2/07, Juerg Hutter <<a href="mailto:hut...@pci.uzh.ch"> hut...@pci.uzh.ch</a>> wrote:<blockquote class="gmail_quote" style="border-left: 1px solid rgb(204, 204, 204); margin: 0pt 0pt 0pt 0.8ex; padding-left: 1ex;"> Hi this could be a problem of CP2K or the compiler (or the MPI installation). If it is a problem of CP2K the obvious question is why didn't it show up before. Can you run a small system with NPT in parallel? If the error persists please send the input. Another thing to test would be if the error depends on the number of CPUs. CP2K generates and frees MPI groups during calculation. If the free command is not matching it is possible that the number of groups keeps increasing (similar to a memory leak). It is possible that your input causes a new route in the code where this happens. Another possibility is that either the compiler or the installed MPI has a not working installation for the freeing of communicators. regards Juerg Hutter ---------------------------------------------------------- Juerg Hutter Phone : ++41 44 635 4491 Physical Chemistry Institute FAX : ++41 44 635 6838 University of Zurich E-mail: <a href="mailto:hut...@pci.uzh.ch">hut...@pci.uzh.ch</a> Winterthurerstrasse 190 CH-8057 Zurich, Switzerland ---------------------------------------------------------- On Thu, 1 Nov 2007, Rad wrote: > > Dear All, > > I am trying to perform an NPT ensemble with a MPI compiled code and > run into the following error: > > Please set the environment variable MPI_GROUP_MAX for additional > space. > MPI has run out of internal group entries. > Please set the environment variable MPI_GROUP_MAX for additional > space. > The current value of MPI_GROUP_MAX is 512 > > I have no problem running the calculation with the serially compiled > code (I tried both NPT_I and NPT_F). I tried the MPI run with cell > having 56 atoms, expanded to a supercell with 224 atoms, changed the > ranks to 64, 32, 16, 8, temperatures 2.5 K , 200 K, 300 K, various > pressures (1 bar, 50 bars) etc and I get the same error. > > The code is compiled on a IA64 Linux cluster using Intel compiler > (version 9.1). > > Please let me know if you have any suggestions and would like to know > whether the NPT portion is tested for different MPI architectures. If > it has been tested on a particular arch let me know I will run it on > the same arch. > > Thanks > Rad > > > > > Ph.D. DoD User Productivity Enhancement and Technology Transfer (PET) Group High Performance Technologies, Inc. Reston, VA 443-567-8328 (C) 410-278-2692 (O)