The error message looks like this
for_all: run 'do_external prepare_single ibi' for interaction named 'P2-P1'
Running subscript 'prepare_generic_single.sh' (from tags prepare_single ibi)
dir /scratch/cgatsiou/votca/share/votca/scripts/inverse
Callstack:
/scratch/cgatsiou/votca/share/votca/scripts/inverse/inverse.sh - linenumber 156
do_external - linenumber 176 in
/scratch/cgatsiou/votca/share/votca/scripts/inverse/functions_common.sh
/scratch/cgatsiou/votca/share/votca/scripts/inverse/prepare_generic.sh
- linenumber 31
for_all - linenumber 22 (see 'csg_call --cat function for_all')
do_external - linenumber 19 (see 'csg_call --cat function
do_external')
/scratch/cgatsiou/votca/share/votca/scripts/inverse/prepare_generic_single.sh -
linenumber 34
csg_get_interaction_property - linenumber 44 (see
'csg_call --cat function csg_get_interaction_property')
has_duplicate - linenumber 1 (see 'csg_call
--cat function has_duplicate')
die - linenumber 2 (see 'csg_call --cat
function die')
########################################################################
# #
# ERROR: #
# has_duplicate: Missing argument #
# For details see the logfile /home/cgatsiou/CG_urea_water/inverse.log #
# #
########################################################################
die: (called from 14553) CSG_MASTER_PID is 13536
die: pids to kill: 13536 14455 14538 14553
Running critical command 'sed -n s/.*cg_bonded\.\([^[:space:]]*\) .*/\1/p'
Running critical command 'sed -n s/.*cg_bonded\.\([^[:space:]]*\) .*/\1/p’
The has_duplicate signifies the existence of a duplicate interaction, or option
somewhere in the input but I cannot find an error in the inputs.
Best regards,
Christianna
> On 27 Apr 2019, at 7:11 PM, Christoph Junghans <[email protected]> wrote:
>
>
>
> On Fri, Apr 26, 2019, 07:52 <[email protected]
> <mailto:[email protected]>> wrote:
> Hi,
>
>
> I have attached the neccessary files. IBI seems to be failing before the
> inversion of the initial distributions! Some help would be very much
> appreciated.
> What is the error message?
>
> Christoph
>
>
> Best regards,
> Christianna
>
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