you should use the SK.rst file with the -c flag,not theSK,.mdcrd.
On Wed, Feb 1, 2023 at 2:42 AM ABDELATIF MESSAOUDI via AMBER <
amber.ambermd.org> wrote:
> Dear AMBER users,
>
> I run md simulation, and I want to restart using below file (prod.in) and
> commands.
>
> production NTP
>
> &cntrl
>
> imin=0, nstlim=75000000,
>
> dt=0.002, ntc=2, ntf=2, nrespa=1,
>
> ntpr=5000, ntwx=5000,
>
> ntt=3, temp0=310, ig=-1,
>
> irest=1, ntx=5,
>
> iwrap=1, ioutfm=1,
>
> ntb=2, ntp=1,
>
> gamma_ln=2,
>
> /
>
>
> mpirun -np 8 pmemd -O -i 05_prod.in -o 05_prod.out -c cpx_04_eq_npt.rst -p
> SK.top -r SK.rst -x SK.mdcrd &
>
>
> now I use SK.mdcrd file to produce another simulation by using,
>
> mpirun -np 8 pmemd -O -i 05_prod.in -o 06_prod.out -c SK.mdcrd -p SK.top
> -r
> SK1.rst -x SK1.mdcrd &
>
> ERROR: NetCDF restart has Conventions that are not AMBERRESTART.|
> ERROR: Could not read second line of inp.
>
>
> netcdf
>
>
> | Bad inpcrd
> file!
>
>
> Please am I right to proceed the process of restarting
>
>
>
> Abdelatif Messaoudi
>
> LCMVAR, University of Batna 1
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Received on Wed Feb 01 2023 - 03:30:03 PST
