LAMMPS Version 15 June 2023 Feature Release - First release candidate for next stable version

akohlmey · June 15, 2023, 7:42pm

Dear LAMMPS Users and Developers!

We have today released the next feature release of LAMMPS, version 15 June 2023.
This is the last feature release before the next stable release. For the next weeks we will only include bugfixes and documentation updates. All other pull requests to LAMMPS will be set aside until after the stable release. This version already fixes quite a large number of accumulated bugs that were reported, so we hope that there are not that many left (at least not in old code).

If you want the help the LAMMPS developers (and we can use any helping hand), you can download the source code (Download LAMMPS) and compile it, or get the static x86_64 executable (LAMMPS Static Linux Binary Download Repository: .) or the windows installer (LAMMPS Windows Installer Repository, these were at time of this point still compiling, please be patient) and run simulations and give us feed back on problems compiling and running inputs.

Information about new and changed features are here: Release Feature release June 15 2023 · lammps/lammps · GitHub

akohlmey · June 15, 2023, 7:43pm

akohlmey · June 27, 2023, 1:51am

This is a reminder, that there are about 2-3 weeks left to report any bugs or formatting issues in the manual for the 15 June 2023 version or submit bug fixes for the next stable release.

You can download sources for the latest snapshot with some (minor) bugfixes applied from here: https://github.com/lammps/lammps/archive/refs/heads/develop.tar.gz

If you are using Linux and want to avoid compiling, you can try the precompiled binaries linked in the previous message in this topic.

aramdbs · June 29, 2023, 11:00am

Please see the following issue before next stable release is finalized:

github.com/lammps/lammps

[BUG] _Segmentation_Fault_from_npair_half_bin_newton.cpp_

opened 10:54AM - 29 Jun 23 UTC

aramdbs

bug

**Summary** When using a custom (fix) module that requests half pair list and… sets a cutoff for the list using `set_cutoff()` function a segmentation fault occurs either every time or occasionally depending on the system. The segmentation fault is thrown on line 128 (`delx = xtmp - x[j][0];`), due to ill defined value of j that originates from assignment `j = binhead[ibin+stencil[k]]` in for command `for (j = binhead[ibin+stencil[k]]; j >= 0; j = bins[j])` on line 124. This is most likely due to memory corruption as far as I can tell. I have reversed any changes and stripped my module of any code except for pair list request and call of `set_cutoff()` to make sure that the memory corruption does not occure from within the module. It is also important to note that the latest stable version does not seem to have the issue. **LAMMPS Version and Platform** LAMMPS version: LAMMPS (28 Mar 2023 - Update 1) (the release version that was cloned from github at the beginning of June) The error always occurs on linux system (#40~20.04.1-Ubuntu SMP Mon Mar 7 09:18:32 UTC 2022) with 11th Gen Intel(R) Core(TM) i7-11700 @ 2.50GHz It also occasionally manifests on MacOS Ventura with M2 processor (approximately once in 20 times) **Steps to Reproduce** To provide more information and reproduce the error I prepared a directory with most basic simulation setup (subfolder `simulation_setup`), additional code that requests the pair list and sets cutoff (using one of the values the gives error on my side, though it may occurs at smaller values as well) placed in subdirectory `src`, and log files from LAMMPS itself and Valgrind debug run (in `error_logs` subdirectory, also please note that line numbers after 128 may be shifted due to print that I added on my side to investigate the issue). The latter clearly reports the issues in `npair_half_bin_newton.cpp` that originate on line 124. **Further Information, Files, and Links** The archive of the directory described above is attached. [bug_report_npair_half_bin_newton.zip](https://github.com/lammps/lammps/files/11904909/bug_report_npair_half_bin_newton.zip)

akohlmey · June 29, 2023, 12:08pm

Sorry, but the only code that would need to be “fixed” here is your fix code (or your example input). Please see my comments added to your GitHub issue.