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dig out the manual) the ntcm flag is no longer valid or necessary.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
> *********************************************************
>
>
> -----------------------------------------------------------------------
> The AMBER Mail Reflector
> To post, send mail to amber.scripps.edu
> To unsubscribe, send "unsubscribe amber" to majordomo.scripps.edu
>
-----------------------------------------------------------------------
The AMBER Mail Reflector
To post, send mail to amber.scripps.edu
To unsubscribe, send "unsubscribe amber" to majordomo.scripps.edu
Received on Wed Sep 20 2006 - 06:07:04 PDT
