Issue with execution of propane example with VOTCA and LAMMPS
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Biswaroop Mukherjee
Jan 12, 2023, 10:45:13 AM1/12/23
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Dear Christoph,
I hope you are doing well.
I have been trying to use VOTCA (after many years) with LAMMPS and was trying out the example where the coarse grained potentials for propane are derived via IBI.
step_000 completes without any glitch and in step_001 the MD (using LAMMPS) completes without any complaint.
After that, while using csg_stat, for the computation of the updated potentials, the program cannot read the traj.xtc file and therefore stops. The inverse.log file is attached below.
The settings file (settings.xml is attached), which I found with the propane example, sets the format of the trajectory as traj.xtc
Please note that VOTCA and LAMMPS have been recently installed in our system and I attach the submit script (test_new_lammps_30_11_2022.sh) where the versions of LAMMPS and VOTCA are specified.
Could you please provide some pointers about how this can be resolved ?
Regards,
Biswa
I hope you are doing well.
I have been trying to use VOTCA (after many years) with LAMMPS and was trying out the example where the coarse grained potentials for propane are derived via IBI.
step_000 completes without any glitch and in step_001 the MD (using LAMMPS) completes without any complaint.
After that, while using csg_stat, for the computation of the updated potentials, the program cannot read the traj.xtc file and therefore stops. The inverse.log file is attached below.
The settings file (settings.xml is attached), which I found with the propane example, sets the format of the trajectory as traj.xtc
Please note that VOTCA and LAMMPS have been recently installed in our system and I attach the submit script (test_new_lammps_30_11_2022.sh) where the versions of LAMMPS and VOTCA are specified.
Could you please provide some pointers about how this can be resolved ?
Regards,
Biswa
Christoph Junghans
Jan 12, 2023, 4:59:22 PM1/12/23
to vo...@googlegroups.com
The error basically just says there is no "traj.xtc" file, which I
would expect when using LAMMPS. What trajectory file is LAMMPS
writing?
Usually it is something like:
dump 1 all atom 100 traj.dump
which would mean the trajectory file is "traj.dump".
Christoph
>
> Regards,
> Biswa
>
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Christoph Junghans
Web: http://www.compphys.de
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