[CP2K:381] Re: Problem running MPI version of NPT

[Teodoro Laino]

Rad,

sorry for being a little bit annoying but unless you won't give us  
more information  it's quite difficult to say something.

Can you answer the following questions:

1) After how many steps of NPT MD you get that error message?

2) Even if it's a fairly large system can you please post the input  
file?

Thanks,
teo

On 2 Nov 2007, at 15:08, Rad wrote:

>
> Thanks everybody. Few points to share; I have been running MPI
> calculations successfully (geo optimization, NVE ensemble etc) on the
> same cluster without any issues . (some of the sytems are large
> with thousands of atoms in the unit cell). I am going to run the
> sample present (graphite2) in the regtest on MPI version and see what
> happens. I am also compiling cp2k on other architectures including a
> cray m/c. Some time next week I will be able to run the same case in
> all thses machines. I have to run MPI version because I am getting
> ready to do NPT on a fairly large system. So please keep providing me
> suggestions to try and resolve this issue. Please also let me know of
> the compilers to try , we have pgi, g95 etc.
>
> Rad
>
> On Nov 2, 9:00 am, "Nichols A. Romero" <naro... at gmail.com> wrote:
>> Rad,
>>
>> Is this NPT issue reproducible on other computer platforms?
>>
>> Please test that for us if you can.
>>
>> On 11/2/07, Juerg Hutter <hut... at pci.uzh.ch> wrote:
>>
>>
>>
>>
>>
>>
>>
>>> 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: hut... at pci.uzh.ch
>>> 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
>>
>> --
>> Nichols A. Romero, 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)- Hide quoted text -
>>
>> - Show quoted text -
>
>
> >