AMBER Archive (2004)

Subject: Re: AMBER: Namelist problem

From: Guanglei Cui (cuigl_at_csb.sunysb.edu)
Date: Mon Jul 05 2004 - 07:56:10 CDT

Hi,

It's just a guess. Is it because of the missing space before &cntrl,
&end, &wt, &rst?

Guanglei

Vlad Cojocaru wrote:
> 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
>
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