Wu, try use a cut value like 8.0.
Regards.
2013/8/20 WuYunjian <yunjian.wu.hotmail.com>
>
>
>
> 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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--
Prof. Dr. Moacyr Comar Junior
Universidade Federal de São João del Rei
Campus Centro-Oeste
Divinópolis - MG
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Received on Tue Aug 20 2013 - 11:00:02 PDT
