Dear All,
I am running a globular protein simulation in explicit water box. The version information is
--------------------- INFORMATION ----------------------| GPU (CUDA) Version of PMEMD in use: NVIDIA GPU IN USE.| Version 12.2|| 01/10/2013
The input script :
production &cntrl imin=0, irest=1, ntx=5, ntb=2, pres0=1.0, ntp=1, taup=2.0, cut=12.0, ntr=0, tempi=300.0, temp0=300.0, ntt=3, gamma_ln=1.0, ioutfm=1, ntxo=2, nstlim=20000000, dt=0.001, ntpr=5000, ntwx=5000, ntwr=5000 /
When the simulation run to 325000 steps. The out file was written like this:
NSTEP = 325000 TIME(PS) = 1225.000 TEMP(K) =********* PRESS =236279.7 Etot = ************** EKtot = ************** EPtot = ************** BOND = -0.0000 ANGLE = 412443.8176 DIHED = 12858.2191 1-4 NB = 0.0000 1-4 EEL = 0.0020 VDWAALS = ************** EELEC = 240774.4654 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = -0.0000 VIRIAL = -2600947.1897 VOLUME = 509832.1771 Density = 0.5858 ------------------------------------------------------------------------------
And then, it stopped with this error:
| ERROR: max pairlist cutoff must be less than unit cell max sphere radius!
How could I fix this problem ?
Thank you very much.
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Received on Tue Aug 20 2013 - 09:30:02 PDT
