Segmentation fault during Force-Matching

[Satyen Dhamankar]

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!

[Christoph Junghans]

Does the segfault also happen for a single frame trajectory?

Christoph 

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