AMBER Archive (2009)

Subject: Re: [AMBER] PMEMD error message

From: Robert Duke (rduke_at_email.unc.edu)
Date: Sun Mar 08 2009 - 15:47:16 CDT

It's should be temp0, not tempO in the namelist (two places at least). - Bob
Duke

----- Original Message -----
From: "neville forlemu" <neville_forlemu_at_yahoo.com>
To: "AMBER Mailing List" <amber_at_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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