Dear votca users,
The atomisitc trajectory produces a distribution of AB bond in the range
from 0.44 to 0.45 nm. While the potential (input) is also generated. This
distribution and potential are generated using csg_stat and latter from
both the plots, the bad sampled regions are removed. Kepping the range same.
Now, when I procede for iteration at step_001. The peak positon for AB bond
is off and the range is from 0.34 to 0.40. My final aim is to converge
both the distributions. Thus using IBI.
Now problem what I encounter, is that if the min and max in the cg.bonded
is kept according to the atomistic distribution, then I miss out the
distribution in the iteration step (steep_001).
When I decrease the min to 0.30 and increase the max to 0.54, I do find the
AB distribution in step_001. But after that the following error is
encountered:
*working directory:
/data/home/chandan/Documents/votca/polycarbonate/trimer/new_mapping/iterate_bond/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.OYNVr
AB.bond.dist.tgt_extrapolated.4g5KN' (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.4g5KN
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')
###########################################################################################################################################################################
#
#
#
ERROR:
#
# do_external: subscript
/opt/apps/votca/1.3-dev/share/votca/scripts/inverse/dpot_shift_bo.plAB.bond.dpot.pure_ibi
AB.bond.dpot.new (from tags dpot shift_bonded) failed
#
# For details see the logfile
/data/home/chandan/Documents/votca/polycarbonate/trimer/new_mapping/iterate_bond/inverse.log
#
#
#
################################################################################################
*###########################################################################
The AB.bond.dpot.pure_ibi contains 0 for all the values between 0.3 to 0.54.
Can anyone guide me regarding this?
--
Chandan kumar Choudhury
NCL, Pune
INDIA
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