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Calculate the high-order (such as 3rd and 4th) force constants, which is useful for anharmonic lattice dynamics calculations.
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Hi,
I just found that the hnemd_spectral_decomp function and the shc_load function have some bugs when running the python.
Ns = shc.shape[0]/Nc
if Ns is defined by below formula, then the Ns …
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When trying to compile GPUMD with netCDF support one gets the following error message:
```
measure/dump_netcdf.cuh(71): error: identifier "Atom" is undefined
1 error detected in the compilation o…
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This will be useful for finding the equilibrium structure used for some static (zero-temperature) calculations.
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Background?
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Currently, it is only possible to compute the SDC for the entire system or a single group. In many cases it is interesting to study the SDC for multiple groups of atoms, …
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Background?
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Currently, it is only possible to compute the DOS for the entire system or a single group. In many cases it is interesting to study the partial DOS, e.g. the contribution…
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BACKGROUND
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It is currently not possible to compile the gpumd binary after cloning the GitHub repository.
WHAT HAPPENS
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The following error message is raised when …
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What happens?
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When running GPUMD the following error, sometimes, occurs:
```
CUDA Error:
File: neighbor_ON1.cu
Line: 222
Error code: 1
Error t…
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Dear Prof.Fan,
I noticed that the ex5 used the FCP from hiphive to run the gpumd, but I am confused about the input file of xyz.in: M = 1 and cutoff = 0.1.
while for the generate_files.py, the c…
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This is what I will do in the near future.