I don't see any error message.
which error do you mean?
On Nov 23, 2007 9:44 PM, Eddie Men <pckboy.gmail.com> wrote:
> I am trying to run a script for
> Langevin Molecular dynamics from the manual
> Self-guided Langevin dynamics run
> &cntrl
> imin=0, irest=0, ntx=1,
> ntt=3, temp0=300.0,gamma_ln=10.0 ,
> ntc=3, ntf=3,
> nstlim=500000,
> ntwe=100, ntwx=100, ntpr=200,
> isgld=1, tsgavg=0.2,tempsg=1.0
> /
>
> I got an error show below, anyone has any idea what is wrong with this?
>
> Kind regards
>
>
> APPROXIMATING switch and d/dx switch using CUBIC SPLINE INTERPOLATION
> using 5000.0 points per unit in tabled values
> TESTING RELATIVE ERROR over r ranging from 0.0 to cutoff
> | CHECK switch(x): max rel err = 0.2738E-14 at 2.422500
> | CHECK d/dx switch(x): max rel err = 0.8314E-11 at 2.736960
> ---------------------------------------------------
> | Local SIZE OF NONBOND LIST = 1316323
> | TOTAL SIZE OF NONBOND LIST = 1316323
>
> NSTEP = 0 TIME(PS) = 0.000 TEMP(K) = 0.00 PRESS
> = 0.0
> Etot = -12187.1838 EKtot = 0.0000 EPtot =
> -12187.1838
> BOND = 0.0000 ANGLE = 1318.8556 DIHED =
> 4948.3755
> 1-4 NB = 1860.8121 1-4 EEL = 22400.8916 VDWAALS =
> -4387.7521
> EELEC = -38328.3664 EHBOND = 0.0000 RESTRAINT =
> 0.0000
> Ewald error estimate: 0.1146E-03
> SGFT= 0.0000 TEMPSGI= 1.0000 K
>
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Received on Sun Nov 25 2007 - 06:07:46 PST
