Dear votca users,
I am trying to iterate the bonded interaction (as of now just the bonds).
While doing so, I have encountered the following error (in 1st step):
*settings file:
/data/home/chandan/Documents/votca/polycarbonate/trimer/new_mapping/re-ibi/settings_nb_bon.xml
working directory:
/data/home/chandan/Documents/votca/polycarbonate/trimer/new_mapping/re-ibi/step_001'
Running critical command 'mktemp AB.bond.dist.tgt_extrapolated.XXXXX'
Running subscript 'table_extrapolate.pl --function linear --avgpoints 1
--region leftright AB.bond.dist.tgt_smooth.Ncssw
AB.bond.dist.tgt_extrapolated.2Jhj5' (from tags table extrapolate) dir
/opt/apps/votca/1.3-dev/share/votca/scripts/inverse
Running subscript 'dist_adjust.pl AB.bond.dist.tgt_extrapolated.2Jhj5
AB.bond.dist.tgt' (from tags dist adjust) dir
/opt/apps/votca/1.3-dev/share/votca/scripts/inverse
Running subscript 'update_ibi_pot.pl AB.bond.dist.tgt AB.bond.dist.new
AB.bond.pot.cur AB.bond.dpot.pure_ibi' (from tags update ibi_pot) dir
/opt/apps/votca/1.3-dev/share/votca/scripts/inverse
Running critical command 'sed -n s/.*cg_bonded\.\([^[:space:]]*\) .*/\1/p'
Running subscript 'dpot_shift_bo.pl AB.bond.dpot.pure_ibi AB.bond.dpot.new'
(from tags dpot shift_bonded) dir
/opt/apps/votca/1.3-dev/share/votca/scripts/inverse
No valid value found in AB.bond.dpot.pure_ibi at
/opt/apps/votca/1.3-dev/share/votca/scripts/inverse/dpot_shift_bo.pl line
51.
Callstack:
/opt/apps/votca/1.3-dev/share/votca/scripts/inverse/inverse.sh - linenumber
265
do_external - linenumber 171 in
/opt/apps/votca/1.3-dev/share/votca/scripts/inverse/functions_common.sh
/opt/apps/votca/1.3-dev/share/votca/scripts/inverse/update_ibi.sh -
linenumber 32
for_all - linenumber 17 (see 'csg_call --cat function for_all')
do_external - linenumber 19 (see 'csg_call --cat
function do_external')
/opt/apps/votca/1.3-dev/share/votca/scripts/inverse/update_ibi_single.sh -
linenumber 42
do_external - linenumber 22 (see 'csg_call
--cat function do_external')
die - linenumber 2 (see 'csg_call --cat
function die')*
###########################################################################################################################################################################
When I manually check *AB.bond.dist.new *the values are 0.
AB.bond.dist.new
*0.42 0 i
0.422 0 i
0.424 0 i
0.426 0 i
0.428 0 i
0.43 0 i
0.432 0 i
0.434 0 i
0.436 0 i
0.438 0 i
0.44 0 i
0.442 0 i
0.444 0 i
0.446 0 i
0.448 0 i
0.45 0 i
0.452 0 i
0.454 0 i
0.456 0 i
0.458 0 i
0.46 0 i
0.462 0 i
0.464 0 i
0.466 0 i
0.468 0 i
0.47 0 i
0.472 0 i
0.474 0 i
0.476 0 i
0.478 0 i
0.48 0 i
0.482 0 i
0.484 0 i
0.486 0 i
0.488 0 i
0.49 0 i
0.492 0 i
0.494 0 i
0.496 0 i
0.498 0 i
0.5 0 i
0.502 0 i
0.504 0 i
0.506 0 i
0.508 0 i
0.51 0 i
0.512 0 i
0.514 0 i
0.516 0 i
0.518 0 i
0.52 0 i
*
Surprisingly, it can be noticed that all the values are integers.
While when I manually execute the *csg_stat* command (after the
completiotion of simulation), the values are float:
*0.42 0.0474763 i
0.422 0.0174913 i
0.424 0.0144928 i
0.426 0.0169915 i
0.428 0.00849575 i
0.43 0.0129935 i
0.432 0.0104948 i
0.434 0.0104948 i
0.436 0.00649675 i
0.438 0.00849575 i
0.44 0.0104948 i
0.442 0.0089955 i
0.444 0.011994 i
0.446 0.00749625 i
0.448 0.00849575 i
0.45 0.0114943 i
0.452 0.0049975 i
0.454 0.00449775 i
0.456 0.00949525 i
0.458 0.0104948 i
0.46 0.007996 i
0.462 0.0114943 i
0.464 0.00549725 i
0.466 0.00849575 i
0.468 0.00949525 i
0.47 0.00849575 i
0.472 0.00649675 i
0.474 0.011994 i
0.476 0.0109945 i
0.478 0.0124938 i
0.48 0.007996 i
0.482 0.0124938 i
0.484 0.0124938 i
0.486 0.0089955 i
0.488 0.0129935 i
0.49 0.015992 i
0.492 0.0089955 i
0.494 0.007996 i
0.496 0.00849575 i
0.498 0.0029985 i
0.5 0.00549725 i
0.502 0.00549725 i
0.504 0.00549725 i
0.506 0.0029985 i
0.508 0.0029985 i
0.51 0.0029985 i
0.512 0.00349825 i
0.514 0.001999 i
0.516 0.00049975 i
0.518 0.00049975 i
0.52 0.00149925 i*
I donot understand why this happens. Is this a bug? Any insight to this
would be very helpful.
Chandan
--
Chandan kumar Choudhury
NCL, Pune
INDIA
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