[gmx-users] Who uses Gromacs on Power4 ?

[Marc Baaden]

Hi again,

thanks for all your answers and suggestions.

I have recompiled with the suggested options, but with continuing (although
for now different) error.

I wanted to choose an extremely simple test system, and I used the water
example from the tutorial, trying to run on just a single processor.\
The error is different, but again occurs before
or at the very first time step:

[..]
starting mdrun 'Pure Water'
10000 steps,     20.0 ps.

step 0
Warning: Only triclinic boxes with the first vector parallel to the x-axis and the second vector in the xy-plane are supported.
         Box (3x3):
            Box[    0]={        NaNQ,         NaNQ,         NaNQ}
            Box[    1]={        NaNQ,         NaNQ,         NaNQ}
            Box[    2]={        NaNQ,         NaNQ,         NaNQ}
         Can not fix pbc.
Warning: Only triclinic boxes with the first vector parallel to the x-axis and the second vector in the xy-plane are supported.
         Box (3x3):
            Box[    0]={        NaNQ,         NaNQ,         NaNQ}
            Box[    1]={        NaNQ,         NaNQ,         NaNQ}
            Box[    2]={        NaNQ,         NaNQ,         NaNQ}
         Can not fix pbc.
Warning: Only triclinic boxes with the first vector parallel to the x-axis and the second vector in the xy-plane are supported.
         Box (3x3):
            Box[    0]={        NaNQ,         NaNQ,         NaNQ}
            Box[    1]={        NaNQ,         NaNQ,         NaNQ}
            Box[    2]={        NaNQ,         NaNQ,         NaNQ}
         Can not fix pbc.
Warning: Only triclinic boxes with the first vector parallel to the x-axis and the second vector in the xy-plane are supported.
         Box (3x3):
            Box[    0]={        NaNQ,         NaNQ,         NaNQ}
            Box[    1]={        NaNQ,         NaNQ,         NaNQ}
            Box[    2]={        NaNQ,         NaNQ,         NaNQ}
         Can not fix pbc.


So I think the tpr file is read incorrectly (the very same file runs absolutely
fine with eg mdrun from gmx321 under linux).

Could this have something todo with 32 vs 64 bit ? (eg mis-interpreting/reading
of the tpr data)

I have tried both a tpr generated on a linux box and a tpr generated on the
power4 .. same error.

Cheers,
  Marc


-- 
 Dr. Marc Baaden  - Institut de Biologie Physico-Chimique, Paris
 mailto:baaden at smplinux.de      -      http://www.marc-baaden.de
 FAX: +49 697912 39550  -  Tel: +33 15841 5176 ou +33 609 843217