[gmx-users] problem in reading parallel mdrun output

[bharat v. adkar]

Thanx David...

It's working with trj and ene files though tpb is not working and i 
faced no problem with tpr generated on the same system also...
as you said, even these files cannot be read on other platforms :(

bharat




On Sun, 23 Jul 2006, David van der Spoel wrote:

> bharat v. adkar wrote:
>> 
>> Dear all,
>> i'm sorry for confusion in last mail... i wrote that i did gmxcheck, and 
>> pasted results of gmxdump...
>> here are results from gmxcheck....
>
> I vaguely recall that something is wrong generating tpr files on this 
> platform. Maybe you can start by generating a file on another box and try to 
> run it on the PowerPC. This point to a problem in the XDR libraries.
>
> As a workaround you can try to use trj and tpb files instead of trr/xtc and 
> tpr. These are not platform independent however.
>> 
>> Checking file traj.trr
>> trn version:  -------------------------------------------------------
>> Program gmxcheck, VERSION 3.3.1
>> Source code file: ../../../../gromacs-3.3.1/src/gmxlib/trnio.c, line: 69
>> 
>> Fatal error:
>> Float size 190909451. Maybe different CPU?
>> -------------------------------------------------------
>> 
>> Checking file traj.xtc
>> -------------------------------------------------------
>> Program gmxcheck, VERSION 3.3.1
>> Source code file: ../../../../gromacs-3.3.1/src/gmxlib/xtcio.c, line: 83
>> 
>> Fatal error:
>> Magic Number Error in XTC file (read 0, should be 1995)
>> -------------------------------------------------------
>> 
>> 
>> Checking energy file ener.edr
>> -------------------------------------------------------
>> Program gmxcheck, VERSION 3.3.1
>> Source code file: ../../../../gromacs-3.3.1/src/gmxlib/enxio.c, line: 239
>> 
>> Fatal error:
>> Energy file ener.edr not recognized, maybe different CPU?
>> -------------------------------------------------------
>> 
>> help please...
>> 
>> bharat
>> 
>> 
>> 
>> 
>> 
>> On Fri, 21 Jul 2006, bharat v. adkar wrote:
>> 
>>> 
>>> Dear GMX users,
>>> 
>>> Recently i installed gromacs-3.3.1 on IBM powerpc64 with mpi support.
>>> some of the details of the machines are as follows:
>>> -------------------------------
>>> hostname = cnode39
>>> uname -m = ppc64
>>> uname -r = 2.6.5-7.139-pseries64
>>> uname -s = Linux
>>> /bin/arch= ppc64
>>> ------------------------------
>>> 
>>> it got installed properly without any error.. i could successfully run a 
>>> test mdrun on four nodes. when i tried to gmxcheck of edr, xtc, and trr 
>>> files, it gives following errors respectively:
>>> 
>>> gmxcheck -f traj.xtc
>>> -------------------------------
>>> Program gmxdump, VERSION 3.3.1
>>> Source code file: ../../../../gromacs-3.3.1/src/gmxlib/xtcio.c, line: 83
>>> 
>>> Fatal error:
>>> Magic Number Error in XTC file (read 0, should be 1995)
>>> -------------------------------
>>> 
>>> 
>>> gmxdump -f traj.trr
>>> -------------------------------
>>> Program gmxdump, VERSION 3.3.1
>>> Source code file: ../../../../gromacs-3.3.1/src/gmxlib/trnio.c, line: 69
>>> 
>>> Fatal error:
>>> Float size 190909451. Maybe different CPU?
>>> -------------------------------------------------------
>>> 
>>> gmxdump -e ener.edr
>>> -------------------------------------------------------
>>> Program gmxdump, VERSION 3.3.1
>>> Source code file: ../../../../gromacs-3.3.1/src/gmxlib/enxio.c, line: 239
>>> 
>>> Fatal error:
>>> Energy file ener.edr not recognized, maybe different CPU?
>>> -------------------------------------------------------
>>> 
>>> 
>>> 
>>> 
>>> Any suggestions please....
>>> 
>>> bharat
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