You are also missing a comma after nstlim=50000,dt=0.002
> -----Original Message-----
> From: amber-bounces.ambermd.org [mailto:amber-bounces.ambermd.org] On
> Behalf Of Robert Duke
> Sent: Sunday, March 08, 2009 1:47 PM
> To: neville_forlemu.yahoo.com; AMBER Mailing List
> Subject: Re: [AMBER] PMEMD error message
>
> It's should be temp0, not tempO in the namelist (two places at least). -
> Bob
> Duke
>
> ----- Original Message -----
> From: "neville forlemu" <neville_forlemu.yahoo.com>
> To: "AMBER Mailing List" <amber.ambermd.org>
> Sent: Sunday, March 08, 2009 4:37 PM
> Subject: [AMBER] PMEMD error message
>
>
> Hello
>
> I get this error message, when I use the following command to heat up my
> system. It is complaining about a format error in my heat.in file. The
> file
> is shown below, has anyone had this problem and if yes what exactly in the
> file is it complaining. Thanks
>
>
> mpirun -np 4 /opt/brinsoft/amber8/exe/pmemd -O -i heat.in -o heat.out
> -p joxfact_wat.top -c joxfact_watmin.rst -r heat.rst -x heat.mdcrd -ref
> joxfact_watmin.rst
>
>
>
> lib-4324 : UNRECOVERABLE library error
>
>
>
>
>
> Encountered during a namelist READ from unit 5
>
> Fortran unit 5 is connected to a sequential formatted text file: "heat.in"
>
> IOT Trap
>
> MPI: MPI_COMM_WORLD rank 0 has terminated without calling MPI_Finalize()
>
> MPI: aborting job
>
> MPI: Received signal 6
>
>
>
>
> This is my heat.in file
> heating solvated joxfact complex
>
> &cntrl
>
> imin=0,irest=0,ntx=1,
>
> nstlim=50000,dt=0.002
>
> ntc=2,ntf=2,
>
> cut=12.0,ntb=1,
>
> ntpr=500,ntwx=500,
>
> ntt=3,gamma_ln=2.0,
>
> tempi=0.0,tempO=300.00,
>
> ntr=1,restraintmask=':1-50000',
>
> restraint_wt=2.0,
>
> nmropt=1
>
> /
>
> &wt TYPE='TEMPO',istep1=0,istep2=25000,
>
> value1=0.1,value2=300.0,/
>
> &wt TYPE='END'/
>
>
>
> Thanks
> Dadado
>
>
>
>
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Received on Mon Mar 09 2009 - 01:12:06 PDT
