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I have got a problem in a AIMD run for a 57 nions supercell with a vacuum layer. It is up to my compilation or input file?

The job quit after the first loop and the stdout read like below:

...
1T = NaN E= NaN F= -.4760809E+03 E0=-0.476E+03 EK= NaN SP = 0 SK=NaN
Bond charge predicted
RSPHER: internal ERROR: 20 -7 7 1
RSPHER: internal ERROR: 19 -7 7 1
...

And the INCAR as below:
EDIFF = 1E-3
NSW=100
ISYM = 0
LREAL = A
ISMEAR = 0
SIGMA = 0.05
ALGO = Fast
POTIM = 2
ISPIN = 1
VOSKOWN = 1
NPAR =6
TEIN = 200
TEBEG = 500
TEEND = 500
LWAVE = F
SMASS = 1


<span class='smallblacktext'>[ Edited ]</span>

With the same INCAR, I have try a test AIMD run with a single SO2 molecule in a cubic box. That run is OK.