[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
Coulomb-14
1.49998e+03 1.36919e+03 4.33189e+02 3.61327e+02
2.64158e+04
LJ (SR) Coulomb (SR) Coulomb (LR) Position Rest.
Potential
3.34655e+05 -4.77662e+06 nan 3.87862e+06
nan
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]
WHAT IS THIS??
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