Hello,
I got the following error message when I run on AMBER 11 GPU.
-------------------------------------------------------------
NSTEP = 420000 TIME(PS) = 155540.000 TEMP(K) = 312.04 PRESS
= -187.3
Etot = -18757.4114 EKtot = 4575.5386 EPtot =
-23332.9500
BOND = 58.8446 ANGLE = 136.7403 DIHED =
166.0070
1-4 NB = 56.7262 1-4 EEL = -31.1536 VDWAALS =
3080.9761
EELEC = -26801.0907 EHBOND = 0.0000 RESTRAINT =
0.0000
EKCMT = 2199.9567 VIRIAL = 2501.7076 VOLUME =
74625.8314
Density =
0.9841
------------------------------------------------------------------------------
| ERROR: max pairlist cutoff must be less than unit cell max sphere radius!
-----------------------------------------------------------------
This error occurred randomly and once I used the last rst file I can
continue running. I already applied bugfix 12 and I used cutoff=8
Please let me know how to avoid this error.
Thank you.
Bongkeun Kim
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Received on Mon Feb 14 2011 - 11:30:06 PST
