"Nan" error for Temp, PotEng, TotEng, and Press

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1

Dear All,

I am simulating water transport through graphene. The simulation correctly starts (with no overlapping) BUT after the step of 389500 the Temp, PotEng, TotEng, and Press became “nan”.

Could you please let me know from where may the problem come from?

Here is some part of the log.file

Memory usage per processor = 18.9145 Mbytes
Step Temp PotEng TotEng Press Volume
0 249.1624 990728.42 996092.99 2602310 89897.156
500 166.09442 -9255.4264 -5679.3486 42437.606 89897.156
1000 166.09442 -8445.1516 -4869.0738 46576.676 89897.156
1500 166.09442 -5968.4486 -2392.3708 57365.496 89897.156
2000 165.64838 -4814.679 -1248.2046 63922.044 89897.156
2500 166.09442 -4159.5903 -583.51252 67241.719 89897.156
3000 166.09442 -4055.8499 -479.77207 68068.532 89897.156
…
389000 166.09442 47518.662 51094.74 219897.69 89897.156
389500 166.16314 47491.578 51069.136 220189.52 89897.156
390000 nan nan nan nan 89897.156
390500 nan nan nan nan 89897.156
391000 nan nan nan nan 89897.156
391500 nan nan nan nan 89897.156
…

2

It came from bad dynamics as the energy and pressure drastically increased. You need to carefully examine the force field, setup, structure and visualize what was causing the energy/pressure to increase.

Ray