Hi Bongkeun,
Unfortunately it is going to be hard to figure out what is going on here
without doing some more digging. The error you see is somewhat misleading
since it is effectively what happens if your system blows up. Some atom gets
a huge force on it etc etc. There are a number of things that can cause this
including everything from a bug in the code, issues with force field
parameters and even flakey hardware. Can you check a few things for me.
1) Verify you definitely have bugfix.12 applied. Your output file should
say:
|--------------------- INFORMATION ----------------------
| GPU (CUDA) Version of PMEMD in use: NVIDIA GPU IN USE.
| Version 2.1
| 12/20/2010
2) Verify that you can reproduce this error if you start this calculation
again on the same hardware. Does it always occur at the same point.
3) Confirm exactly what hardware you are using. If this is NOT a C20XX
series board then the chance of it being flakey hardware are much higher.
4) Finally try setting NTPR=1 and rerunning the calculation to see if it
crashes at the same place. That way we will be able to see exactly what
happened before the error was triggered.
Thanks,
All the best
Ross
> -----Original Message-----
> From: Bongkeun Kim [mailto:bkim.chem.ucsb.edu]
> Sent: Monday, February 14, 2011 11:12 AM
> To: amber
> Subject: [AMBER] max pairlist cutoff error on octahedral box
>
> 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 - 14:00:04 PST
