Hello,
I am running a linear 40mer-ibi simulation, with the end beads being of
Type TA and TB, and everything in between is a bead of type TM, immersed in
water (single bead, TW).
I am running IBI on it, by considering the rdfs TW-TW, TW-TA, TW-TB, TW-TM,
and bonded distributions between TA-TM, TM-TM, and TM-TB. I obtained the
non-bonded distributions using csg_stat, and the bonded distribution using
csg_boltzmann.
This is the error I am getting after I run my csg_inverse script:
*step 0 done*
*^[[34;01mDoing iteration 1 (dir step_001)^[[0m*
*Simulation with gromacs*
*^[[34;01mAutomatically added 'cutoff-scheme = Group' to grompp.mdp,
tabulated interactions only work with Group cutoff-scheme!^[[0m*
*^[[34;01mAutomatically added '-tableb table_b1.xvg table_b2.xvg
table_b3.xvg to mdrun options (add -tableb option to
cg.inverse.gromacs.mdrun.opts yourself if this is wrong)^[[0m*
*Make update for ibi*
*Calculating rdfs with csg_stat using 28 tasks*
*Doing post-update for ibi*
*Adding up potential*
*Post add*
*Postadd tasks for TW-TW: convergence*
*Postadd tasks for TW-TTA: convergence*
*Postadd tasks for TW-TTB: convergence*
*Postadd tasks for TW-TM: convergence*
*step 1 done, needed 11638 secs*
*Doing convergence check: default*
*Iterations are not converged, going on*
*^[[34;01mDoing iteration 2 (dir step_002)^[[0m*
*Simulation with gromacs*
*^[[34;01mAutomatically added 'cutoff-scheme = Group' to grompp.mdp,
tabulated interactions only work with Group cutoff-scheme!^[[0m*
*^[[34;01mAutomatically added '-tableb table_b1.xvg table_b2.xvg
table_b3.xvg to mdrun options (add -tableb option to
cg.inverse.gromacs.mdrun.opts yourself if this is wrong)^[[0m*
*Make update for ibi*
*Calculating rdfs with csg_stat using 28 tasks*
*^[[31;01m######################################################################################################################################################################################################################*
*#
#*
*# ERROR:
#*
*# do_external: subscript
#*
*#
/home/satyend/software/spack/opt/spack/linux-rhel7-broadwell/gcc-9.3.1/votca-csg-2021-vh2kxfbymvudsn3en3wk5xxnie4j73nq/share/votca/scripts/inverse/potential_shift.pl
--type bond BOTA.dpot.pure_ibi BOTA.dpot.new #*
*# (from tags potential shift) failed
#*
*# For details see the logfile
/tigress/satyend/pnipam_tigergpu/PNIPAM_SIMS/UNIQUE_INITIAL_CONFIG/40NIPAM/7x7x7/330K-proc2/CG/FortyBead/ibi_bonds/inverse.log
#*
*#
#*
*######################################################################################################################################################################################################################^[[0m*
I am not adept at reading Perl scripts, and I wanted to ask, what is the
reason, and nature of such an error? How do I go about debugging this?
--
Join us on Slack: https://join.slack.com/t/votca/signup
---
You received this message because you are subscribed to the Google Groups
"votca" group.
To unsubscribe from this group and stop receiving emails from it, send an email
to [email protected].
To view this discussion on the web visit
https://groups.google.com/d/msgid/votca/e53ee39a-8745-4617-bc59-a09c97c91638n%40googlegroups.com.
