[gmx-users] rare thing

Osmany Guirola Cruz osmany.guirola at cigb.edu.cu
Mon Dec 22 15:33:00 CET 2003

I do a position restrain in a one machine whitout problems
but when i do this simulation in 2, 4, 8 machine of my cluster
the simulation stops and this is the error
Started mdrun on node 0 Sat Dec 20 20:50:51 2003
Initial temperature: 300.365 K
Grid: 23 x 23 x 23 cells

Testing x86 processor CPUID...

Testing x86 SSE2 capabilities...
No SSE2 support found for this CPU.
           Step           Time         Lambda      Annealing
              0        0.00000        0.00000        1.00000

   Rel. Constraint Deviation:  Max    between atoms     RMS
       Before LINCS         0.007374    187    188   nan
        After LINCS         0.000000      2      3   nan

   Energies (kJ/mol)
       G96Angle    Proper Dih.  Improper Dih.          LJ-14    
    1.49998e+03    1.36919e+03    4.33189e+02    3.61327e+02   
        LJ (SR)   Coulomb (SR)   Coulomb (LR) Position Rest.     
    3.34655e+05   -4.77662e+06            nan    3.87862e+06           
    Kinetic En.   Total Energy    Temperature Pressure (bar)
            nan            nan            nan            nan

Grid: -2147483648 x -2147483648 x -2147483648 cells
Fatal error: ci = -1 should be in 0 .. -1 [FILE nsgrid.c, LINE 210]



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