[gmx-users] more detailed problem from 3.2.1 to 3.3 version

[Adriana Pietropaolo]

Hi gmx users,
these are the data with the version 3.2.1, it's all ok:

Grid: 10 x 14 x 17 cells
There are 83733 atoms in your xtc output selection
   Energies (kJ/mol)
           Bond          Angle    Proper Dih. Ryckaert-Bell.          
LJ-14
    7.44899e+03    8.75680e+03    4.31061e+02    3.28696e+03    
5.39252e+03
     Coulomb-14        LJ (SR)        LJ (LR)   Coulomb (SR)   Coulomb 
(LR)
    2.48117e+04    1.80599e+05   -5.61322e+03   -1.17685e+06   
-1.90115e+05
      Potential    Kinetic En.   Total Energy    Temperature Pressure 
(bar)
   -1.14185e+06    2.13932e+05   -9.27915e+05    3.00030e+02   
-7.15918e+01

while these with 3.3:
Grid: 10 x 14 x 17 cells
Configuring nonbonded kernels...
Testing ia32 SSE2 support... present.


There are 83733 atoms in your xtc output selection
   Energies (kJ/mol)
           Bond          Angle    Proper Dih. Ryckaert-Bell.          
LJ-14
    7.10625e+03    8.40265e+03    4.76377e+02    3.35038e+03    
5.43981e+03
     Coulomb-14        LJ (SR)        LJ (LR)   Coulomb (SR)   Coul. 
recip.
    2.48765e+04    1.82369e+05   -5.61075e+03   -1.17885e+06   
-1.88813e+05
      Potential    Kinetic En.   Total Energy    Temperature Pressure 
(bar)
   -1.14125e+06    2.16886e+05   -9.24363e+05    3.04173e+02    
1.07877e+02

Large VCM(group rest):      0.00110,      0.00115, ...etc...
since telling that:

Grid: 13 x 18 x 22 cells
WARNING: your box is exploding! (ncells = 5148)
Large VCM(group rest):      0.00120,      0.00111,      0.00112, ekin-cm:  
1.00291e+00


why this in your opinion?
the input is the same
is there a problem with barostat and temperature?
I used berendsen in all the same...
thanks,
Adriana

-- 
_____________________________________________
Adriana Pietropaolo,
PhD student,
dipartimento di Chimica Fisica ed Inorganica,
Facolta' di Chimica Industriale
Universita' di Bologna
WEB:www2.fci.unibo.it/~adriana
Tel 051/6446992
FAX 051/2093690 
_____________________________________________