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 - 01:11:45 PDT
