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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