Hello, I am trying to run force-matching on a a LAMMPS trajectory of SPCE water. However, when I run my force-matching script, I get a segmentation fault.
This is the error message I receive: I have 2187 beads in 729 molecules I have 729 beads in 729 molecules for the coarsegraining Reading frame, timestep 111000 a: 0.37 ,sigma: 1 ,gamma: 0.12 Number of spline functions for the interaction CG-CG:33 You are using VOTCA! hey, somebody wants to forcematch! Using constrained Least Squares! Reading frame, timestep 111000 ./run_fmatch.sh: line 5: 209865 Segmentation fault singularity exec ~/SINGULARITY/votca_latest.sif csg_fmatch --top topol.xml --trj-force frcs.npt.dump --cg water.xml --trj coords.npt.dump --options fmatch.xml What is the cause of this seg fault? I am using coords.npt.dump to be the coordinate trajectory dump, while frcs.npt.dump contains all the forces. All of this is in the LAMMPS dump format. Thank you. I would appreciate any advice you have for me! -- 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/74ddcf83-3d57-4f1e-8652-5ac57632ee29n%40googlegroups.com.
