[gmx-users] problem in reading parallel mdrun output

bharat v. adkar bharat at sscu.iisc.ernet.in
Thu Jul 20 22:29:12 CEST 2006


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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