Hello everyone,
I am running constant pH with amber and get an error when I start my production run:
Error: an illegal memory access was encountered launching kernel kNLSkinTest
Also after some steps, I get ***** or NaN values for the TEMP/Bond or Epot:
NSTEP = 20500 TIME(PS) = 441.000 TEMP(K) = NaN PRESS = 0.0
Etot = NaN EKtot = NaN EPtot = -607227.0534
BOND = 1784.7189 ANGLE = 5169.2871 DIHED = 6831.9734
1-4 NB = 1975.0504 1-4 EEL = 20026.3094 VDWAALS = 85381.2896
EELEC = -728395.6823 EHBOND = 0.0000 RESTRAINT = 0.0000
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I used to run the constant pH MD with 13 titratable residues and it worked. Now I have 22 titratable residues and I get this error.
Does someone have an idea how I could fix this error? Could it be a hardware problem or is it a software problem?
Thank you in advance!
Best,
Hoang
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Received on Fri Dec 08 2023 - 03:00:02 PST
