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The simulation box is chosen of 30 * 30 * 40 supercell , containing 72000 atoms. The box length of three directions is [95, 95,127].
I choose the nve ensemble and run 10000 steps. Timestep = 1fs.
…
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Could you consider adding a feature of predicting tensors like polarizability tensor in the next version of GPUMD? Thank you.
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Dear GPUMD experts,
How are the .out files written to in the case of restarting a training run to continue?
I notice that for the loss.out file, if I add another bunch of generations in order to r…
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In the CP2k Program, the abolute energy of large systems may exceed 290000. The implement of GPUMD use the **single precision** and thus operate the float data with 8 significant figures. Most differe…
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Professor Fan, thank you for all your hard work!
It is expected that NEP can be run in parallel in LAMMPS. The logic is as follows:
1. NEP is easier to develop.
The number of structures required…
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Need to fix this before releasing GPUMD-3.4.
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Need to fix it before releasing GPUMD-v3.4.
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Hi Professors,
Can anyone give me an estimate of how nep training time scales with number of atoms and generations? And an example with absolute numbers?
I appreciate your help.
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Hello,
VASP 6.3.2 machine learning outputs very convenient configurations which were picked during ML,
but unfortunately units of pressure are printed in kBar.
Because conversion to eV units is …
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Hello,
When I run program like gpumd < gpumd_in.txt | tee gpumd.out
text appears on screen only when 4096 characters of output was produced.
When I do not redirect to file, output appears normally …