Thanks, Bob. I was using amber8 and it works now after removing the ntcm
flag.
Vasu Chandrasekaran
On 9/17/06, Robert Duke <rduke.email.unc.edu> wrote:
>
> Which version of amber? For amber 8 and 9 (and possibly 7, I would have to
> dig out the manual) the ntcm flag is no longer valid or necessary. If an
> earlier amber, I don't yet see it.
> Regards - Bob Duke
>
> ----- Original Message -----
> From: "Vasu Chandrasekaran" <vasu.uga.edu>
> To: <amber.scripps.edu>
> Sent: Sunday, September 17, 2006 3:36 AM
> Subject: AMBER: lib-4324 : UNRECOVERABLE library error
>
>
> > Hi,
> >
> > I did an equilibration run using amber8, with the following input file:
> >
> > &cntrl
> > IBELLY=0, nstlim=100000, dt=0.001,
> > irest=1, ntx=7,
> > cut=9.0, nsnb=10, ntwx=1000, ntpr=1000,
> > scnb=2.0, scee=1.2,
> > ntt=1, temp0=300.0, tempi=300.0,
> > ntb=2, ntf=2, ntc=2, ntp=1,
> > ntcm=1, nscm=500,
> > &end
> > &ewald
> > use_pme=1, vdwmeth=0, eedmeth=1, ischrgd=0,
> > nbflag=1, skinnb=1.0,
> > &end
> >
> > But everytime the job terminates abnormally with the following error
> msg:
> >
> > lib-4324 : UNRECOVERABLE library error
> >
> > Encountered during a namelist READ from unit 5
> > Fortran unit 5 is connected to a sequential formatted text file: "mdin.1
> "
> > IOT Trap
> > MPI: MPI_COMM_WORLD rank 0 has terminated without calling MPI_Finalize()
> > MPI: aborting job
> > MPI: Received signal 6
> >
> > Can someone tell me what I am doing wrong/missing here ?
> >
> > Thanks,
> > Vasu Chandrasekaran
> >
> >
> > *********************************************************
> > Vasu Chandrasekaran
> > Doctoral Candidate
> > Department of Pharmaceutical and Biomedical Sciences
> > University of Georgia
> > Athens, GA 30602
> > Ph: 706-542-4205 (Office)
> > 706-296-7894 (Cell)
> > URL: http://www.arches.uga.edu/~vasu
> > *********************************************************
> >
> >
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>
>
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--
Vasu Chandrasekaran
UNC-Chapel Hill
Ph: 706-296-7894 (Cell)
URL: http://vasu.myweb.uga.edu
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Received on Wed Sep 20 2006 - 06:07:05 PDT
