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Step 0 is a frequently needed reference for batch post-processing of dump.xyz (and movie.xyz, restart.out ).
Could you please output step 0?
Thanks!
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This is a must-have sooner or later. Might be contributed by someone.
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I made a scheme for running many md:s from different folders, placing a nep.txt file in each folder (among other input files). Alas, running gpumd in with this scheme did not work, as the local nep.tx…
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The current Langevin integrator implemented in GPUMD uses the OBABO-splitting reported by Bussi _et al._ in [1]. But according to Leimkuhler _et al._ [2], the Langevin integrator with a BAOAB-splittin…
ghost updated
2 years ago
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I found that when removing the COM moments in the Langevin thermostat, the total moments of the simulated system is equally divided into `number_of_atoms` parts and subtracted from the velocities of e…
ghost updated
2 years ago
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Aim to finish this upon releasing GPUMD-v3.0.
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This is good for studying phonon localization. Aim to finish this upon releasing GPUMD-v3.0.
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Currently, the netCDF files created when supplying the keyword dump_netcdf are not compressed, even though this is supported in the recommended version (4.6.3). Since it is more convenient to perform …
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write a command to dump the neighbor list, such as:
`dump_neighbor interval` # using a default cutoff based on the radial distribution function
`dump_neighbor interval cutoff` # using a user-specifi…
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Functionalities for reading and writing the GPUMD format for the structure input file, xyz.in, has recently been [introduced in ASE](https://gitlab.com/ase/ase/issues/536). This should be mentioned in…