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How to fix the compile error?
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Hi,
I noticed that in GPUMD tutorial. The cutoff and displacement can be changed in `compute_phonon` keyword of run.in. However I did not see how to change this in mdapy phonon calculation tutorial…
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# Problem
@HannaTuerk and @bananenpampe recently saw that for some of their systems atoms either cluster or their energy is smaller than one would expect if they are tiny. These are typical indicat…
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In the new version of GPUMD, the eigenvector. out output from the phono function module is a binary file. How can I modify the code to output text format. I looked at this:
https://github.com/brucef…
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Hi I’m training a NEP to study ferrocene decomposition.
As a test of my current model, I checked the PES for the dissociation of one of the cyclopentadienyl rings, like this
While the energy loo…
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I am trying to precompile some of my modules, one of which tries to initialize some cuda kernels which must be done at run time. I have code that looks something like this,
``` julia
const MaxBlock…
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Not urgent, but need to do this at some point.
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There might be a bug in the RDF calculation for the small cell. I found differences in the radial distribution function (RDF) calculations performed by GPUMD's `compute_rdf` command for different supe…
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Hello, dear developers：
I have been watching how gpump-wizard calculates the elastic constant for a long time, but I still don't know how to set the elastic constant that allows gpump-wizard to c…
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I got "CUDA Error: File: ./utilities/gpu_vector.cuh Line: 140 Error code: 700 Error text: an illegal memory access was encountered" when I tried to calculate the thermal conductivity of Ga…