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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--
David.
________________________________________________________________________
David van der Spoel, PhD, Assoc. Prof., Molecular Biophysics group,
Dept. of Cell and Molecular Biology, Uppsala University.
Husargatan 3, Box 596, 75124 Uppsala, Sweden
phone: 46 18 471 4205 fax: 46 18 511 755
[EMAIL PROTECTED] [EMAIL PROTECTED] http://folding.bmc.uu.se
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