Error while calculating csg_stat

7 views
Skip to first unread message

Pratyasha Bhardwaj

unread,
Dec 31, 2024, 12:03:45 AM12/31/24
to votca
Dear all,

I am doing IBI on my system and after step001, it starts calculating the rdfs and throws this error :
# ERROR:
                                                          #
# critical: 'csg_stat --nt 16 --options /mnt/c/Users/praty/Desktop/votca/csg-tutorials/PE_PEG/settings_ibi.xml --top new.tpr --trj cg_traj.dump --begin 0 --first-frame 0' failed #
# For details see the logfile /mnt/c/Users/praty/Desktop/votca/csg-tutorials/PE_PEG/inverse.log
                                                          #
I am also attaching my inverse.log file as well as settings_ibi.xml file. 
The tpr file I am using is atomistic topology here along with the mapping files. What am I missing and how to resolve this.
settings_ibi.xml
inverse.log

Christoph Junghans

unread,
Dec 31, 2024, 9:05:03 AM12/31/24
to vo...@googlegroups.com
During IBI you need use the coarse grained topology file, just use the same that you are using for your CG lammps run.

Christoph

--
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 votca+un...@googlegroups.com.
To view this discussion visit https://groups.google.com/d/msgid/votca/ffc25404-2a4e-44b1-bf66-6e3b4178d019n%40googlegroups.com.
Reply all
Reply to author
Forward
0 new messages