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Many of the latest HPC systems, such as Frontier, LUMI, Adastra, and Dardel, are equipped with AMD GPUs. Therefore, it would be great if GPUMD could run on both NVIDIA and AMD GPUs. Thus, are there an…
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Hello, I am working on implementing the Virtual Crystal Approximation (VCA) in molecular dynamics simulations for alloys, such as the Al(x)Ga(1-x)N system. I've interpolated the second- and third-orde…
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The results of lammps +plumed cannot be replicated with gpumd+plumed.
This may be due to the incompleteness of the gpumd interface with plumed.
One possible reason is that, the thermostat and baro…
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I was testing out some simulations with GPUMD and I noticed that the when using the `tri` option in the [`npt_mttk` ensemble](https://gpumd.org/dev/gpumd/input_parameters/ensemble_mttk.html#kw-ensembl…
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Electric field is important in simulating solid-liquid systems. It is necessary to apply an electric field in different regions at least. It would be better if a constant potential method (CPM) could…
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This issue tracks information regarding the addition of new simulation engines.
Before suggesting a new engine, please make sure that
1. it fits the [scope](https://github.com/ltalirz/atsim-trend…
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Dear Developers,
I have encountered a strange issue when writing trajectories from a non-orthogonal box in the netcdf format.
I find spurious correlations in the rdf functions I calculate from my…
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When running gpumd, I want to output the unwrap coordinates. Here's how to set it up.
First, change the atom.position_per_atom replace with atom.unwrapped_position in measure.cu.
Second, recompile t…
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Hello. You have recently added the ensemble TI spring to the GPUMD software, allowing the users to calculate the absolute free energy of a crystal via the Frenkel–Ladd path.
I am writing to ask if …
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i should use this code with lammps output file,such as fix ave/correlate ？