Hi,
Well, the error message points to a probable cause; it says:
Unit 16 Error on OPEN: md.rst
So it appears that pmemd.cuda can't open the md.rst file for writing, and
the job crashes when writing md.rst is attempted for the first time
(ntwr=100000, so after 100000 steps). Is this correct? If so, you should
probably check the write permissions etc.
If you want to test this efficiently, use something like
nstlim=10, ntpr=1, ntwr=2
in your input.
--Mar
On 8 May 2012 15:16, Albert <mailmd2011.gmail.com> wrote:
> hello:
> I am using the following md.in for MD simulations with PMEMD.CUDA but
> it terminate
>
>
> production dynamics
> &cntrl
> imin=0, irest=1, ntx=5,
> nstlim=20000000, dt=0.002,
> ntc=2, ntf=2,
> cut=10.0, ntb=2, ntp=1, taup=2.0,
> ntpr=2000, ntwx=2000, ntwr=100000,
> ntt=3, gamma_ln=2.0,
> temp0=300.0,
> /
>
>
>
> I tried many times, it always terminate after a few minutes of running.
> I am wondering, what happen? is there anything wrong with my md.in file?
>
> thank you very much.
>
> Albert
>
>
>
> ----------------------------md.out--------------------------------------------------
>
>
> NSTEP = 196000 TIME(PS) = 1692.000 TEMP(K) = 301.37 PRESS
> = 190.5
> Etot = -93344.7044 EKtot = 22508.2617 EPtot =
> -115852.9661
> BOND = 905.2599 ANGLE = 2415.4628 DIHED =
> 3347.2978
> 1-4 NB = 1092.6237 1-4 EEL = 11987.6085 VDWAALS =
> 12588.5567
> EELEC = -148189.7755 EHBOND = 0.0000 RESTRAINT
> = 0.0000
> EKCMT = 9541.3962 VIRIAL = 8051.4272 VOLUME =
> 362241.7256
> Density
> = 1.0342
>
> ------------------------------------------------------------------------------
>
>
> NSTEP = 198000 TIME(PS) = 1696.000 TEMP(K) = 297.58 PRESS
> = -166.2
> Etot = -93770.8213 EKtot = 22225.8613 EPtot =
> -115996.6826
> BOND = 847.2596 ANGLE = 2482.9980 DIHED =
> 3334.3182
> 1-4 NB = 1069.4747 1-4 EEL = 11918.1088 VDWAALS =
> 12286.2835
> EELEC = -147935.1254 EHBOND = 0.0000 RESTRAINT
> = 0.0000
> EKCMT = 9447.8886 VIRIAL = 10748.3041 VOLUME =
> 362310.2508
> Density
> = 1.0340
>
> ------------------------------------------------------------------------------
> Unit 16 Error on OPEN: md.rst
>
>
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Received on Tue May 08 2012 - 07:30:04 PDT
