Furthermore, why did I not receive this error in the first iteration? On Thursday, September 2, 2021 at 11:21:05 AM UTC-4 Satyen Dhamankar wrote:
> 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 > > <http://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/828b9a44-0704-446a-bb9b-5c6f86574556n%40googlegroups.com.
