On Fri, Jul 29, 2022, 17:21 Satyen Dhamankar <[email protected]> wrote:
> 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! > Does the segfault also happen for a single frame trajectory? 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 [email protected]. > To view this discussion on the web visit > https://groups.google.com/d/msgid/votca/74ddcf83-3d57-4f1e-8652-5ac57632ee29n%40googlegroups.com > <https://groups.google.com/d/msgid/votca/74ddcf83-3d57-4f1e-8652-5ac57632ee29n%40googlegroups.com?utm_medium=email&utm_source=footer> > . > -- 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/CAHG27e5P8k08OOcq%3DeNjKEzqnz11pNbL1iYhMyd0AKRW6y7YNg%40mail.gmail.com.
