Here is a typo in the error mesage!
Can you run:
awk -v x="1.6629" -v y="1.6629" "BEGIN{print ( (sqrt((x-y)/x)**2) < 1e-2 )}"
And post the output and the output of
awk --version
Cheers,
Christoph
2011/7/27 Sacha Mould <[email protected]>:
> Hi all,
>
> i just installed 1.2 release and i'm having troubles running iterative
> processes (either IBI or IMC). After starting the simulation an error
> appears just when first step of iteration starts. For instance, when
> running the propane tutorial i receive this error:
>
>
>
> ...............
> Comments from /home/lusiterrae/Documents/Sacha/votca-tutorials-1.2/
> propane/ibi/step_001/A-B.pot.cur:\nCreated on Wed Jul 27 11:28:24 WEST
> 2011 by lusiterrae@ubuntu
> called from prepare_generic_single.sh, version 1.2 hgid: a3069d52ccc7
> settings file: /home/lusiterrae/Documents/Sacha/votca-tutorials-1.2/
> propane/ibi/settings.xml
> working directory: /home/lusiterrae/Documents/Sacha/votca-
> tutorials-1.2/propane/ibi/step_000'
> Running critical command 'mktemp A-B.pot.extrapol.XXXXX'
> Running critical command 'mktemp A-B.pot.shift.XXXXX'
> Running critical command 'mktemp A-B.pot.extrapol2.XXXXX'
> Running subscript 'table_extrapolate.pl --function exponential --
> avgpoints 5 --region left A-B.pot.smooth.VAwyw A-
> B.pot.extrapol2.9rzNZ'(from tags table extrapolate)
> Running subscript 'table_extrapolate.pl --function constant --
> avgpoints 1 --region right A-B.pot.extrapol2.9rzNZ A-
> B.pot.extrapol.oBhsK'(from tags table extrapolate)
> Running subscript 'dpot_shift_nb.pl A-B.pot.extrapol.oBhsK A-
> B.pot.shift.pctV2'(from tags pot shift_nonbonded)
> Running subscript 'table_to_xvg.pl --max 1000000 --type non-bonded A-
> B.pot.shift.pctV2 table_A_B.xvg'(from tags convert_potential xvg)
> awk: line 1: syntax error at or near *
> ##############################################################################################
> #
> #
> #
> ERROR:
> #
> # csg_calc: awk -v x='1.6629' -v y='1.6629' 'BEGIN{print ((sqrt(x-
> y)**2)/(x))<1e-2)}' failed #
> #
> #
> ##############################################################################################
> For details see /home/lusiterrae/Documents/Sacha/votca-tutorials-1.2/
> propane/ibi/inverse.log
> die: (called from 477) CSG_MASTER_PID is 32303
> die: pids to kill: 0
>
>
>
> It seems that is something to do with the temperature value that we
> set on settings.xml and grompp files. Even having these values set
> equal in order to respect the condition (((sqrt(x-y)**2)/(x))<1e-2))
> the error prevails. I still didn't manage to figure out where the
> problem might come from... Bad compilation of csg_inverse???
>
> Thanks in advance!!!!
>
> Cheers,
>
> Sacha
>
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>
--
Dr. Christoph Junghans
Votca Core Developer
Web: http://www.votca.org
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