Dear Amber users,
Could somebody give me a hint what's wrong with the input below.
AMBER 8 on AIX exits with the error:
1525-049 The list-directed or NAMELIST READ statement cannot be
completed because the input data did not specify a valid delimited
character string. The program will recover by ignoring the item in the
READ statement.
ERROR: 0031-250 task 6: Terminated
ERROR: 0031-250 task 2: Terminated
ERROR: 0031-250 task 3: Terminated
ERROR: 0031-250 task 7: Terminated
ERROR: 0031-250 task 4: Terminated
ERROR: 0031-250 task 0: Terminated
ERROR: 0031-250 task 1: Terminated
ERROR: 0031-250 task 5: Terminated
I remember thatt for running Amber7 on AIX I had to add (export
XLFRTEOPTS="namelist=old"). Is this change in Amber8???
Thank you very much in advance
cat << EOF > equil0${jequil1}.in
${fname}, equilibration GB run no. ${jequil1}, `date`
&cntrl
imin=0, nmropt=1, ntx=1, irest=0, ntxo=1, ntpr=50, ntwr=100,
ntwx=100, ntwv=0, ntwe=0, ntf=1, ntb=0, cut=25.0,
scnb=2.0, scee=1.2, igb=1, intdiel=1, extdiel=78.5, saltcon=0.0,
rgbmax=25, rbornstat=0, offset=0.009, gbsa=0, surften=0.005,
ntr=1, restraint_wt=500, restraintmask=:${RES1}-${RES2},
nstlim=400000, t=0.0, dt=0.001,
temp0=300.0, tempi=10.0, ntt=3, gamma_ln=5, vlimit=20.0, ntc=1,
&end
&wt type='TEMP0', istep1=0, istep2=20000, value1=10.0, value2=300.0, &end
&wt type='TEMP0', istep1=20001, istep2=40000, value1=300.0,
value2=300.0, &end
&wt type='END', &end
&rst iat=0, &end
EOF
--
Vlad Cojocaru
Max Planck Institute for Biophysical Chemistry
Department: 060
Am Fassberg 11, 37077 Goettingen, Germany
tel: ++49-551-201.1327
e-mail: Vlad.Cojocaru.mpi-bpc.mpg.de
home tel: ++49-551-9963204
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Received on Mon Jul 05 2004 - 10:53:00 PDT
