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I'm reaching out on behalf of a user on our cluster. Half way through an OTF training with SGP_Wrapper the job terminates with this error:
```
Traceback (most recent call last):
File "/apps/softw…
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I've noticed that there are many scenarios where Lammps crashes (killing julia in the process) instead of throwing an error.
The easiest reproducable example I've found is:
```julia
lmp = LMP()…
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Can i install f90wrap without pip because there is no network in the cluster and it is under a personal account? I need to install QUIP and run LAMMPS for molecular dynamics simulation. @jameskermode
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```
docenv/bin/pip install -r requirements.txt --upgrade
make[2]: docenv/bin/pip: Command not found
make[2]: *** [CMakeFiles/doc.dir/build.make:834: requirements.txt] Error 127
make[2]: *** Deleti…
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**Summary**
test macro EXPECT_FP_LE_WITH_EPS in unittest/force-styles/test_main.h gives a false negative when comparing floating numbers that are close and very small (ie. are essentially both zero…
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### Steps to reproduce the issue
```console
$ spack install lammps +kokkos +rocm +manybody +molecule +qeq +reaxff +replica +ml-snap +ml-iap +ml-pod
```
### Error message
Error message
…
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```
alledProcessError Traceback (most recent call last)
File ~/anaconda3/envs/workflow-rdf-v0.2/lib/python3.11/site-packages/pyiron_base/jobs/job/runfunction.py:936, in execut…
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[LAMMPS](https://matsci.org/t/lammps-snap-performance-drop-with-llvm-clang-on-nvidia-a100/), AthenaK, XGC, and other Kokkos-based applications using versions starting with 4.2.00 in Nov 2023 are affec…
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When investigating a problem with the test pipeline, I stumbled upon the fact that attempting an OpenPMD write _after_ LAMMPS has been used in any capacity will result in crash. A MWE to reproduce thi…
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I'm encountering difficulties with running a multi-GPU simulation in LAMMPS using the MACE model. In a preliminary test using two GPUs, I executed the simulation with the following command: mpirun -np…