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### Describe the bug
I was trying to test relax examples on DCU device, and met some confusing results.
test version: ABACUS commit-f1e8856a64b35f561fcb99b3baf6c2dcb67c939a(2023/05/09)
test examp…
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hi developer
Under vacuum conditions, I used the laser module to generate a plane wave along the x direction and found that the amplitude of the wave was decreasing. Under this vacuum condition, the …
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@franklinHu1 You mentioned this functionality would be useful to your use case. Could you please elaborate on your requirements?
Would it be enough to have the possibility of changing the box between…
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I am using TorchForce to simulate a box with 258 water molecule, the torch model have correct energy output shape of 1, but when I add TorchForce into the system, there is an error of tensor shape.
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## Description
Hi, friends! Some error occur when I use SMILEI for D-D fusion. Code will be Interrupted with "Segmentation fault (core dumped)" for some cell number(eg. resx=resy=128), but run well…
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It would be useful for testing purposes (and possibly some gas-phase small molecule studies, I'm not sure) to allow for vdW interactions to not be truncated at all. This is dubious for most applicatio…
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## Reason
There is some doubt as to whether the current mortar formulation is conservative. Moreover, according to @andrsd the current implementation does not work in parallel nor is thread-safe.
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After successfully testing the performance of version 8.1 on a new H100 system, I tried some production runs and ran into trouble for analyses in CHARMM that required the unit cell information. OpenMM…
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Hi there,
I am trying to run a simulation in openmm starting from gromacs .gro and .top files. If I begin dynamics with gromacs I have no problems whatsoever but if I use openmm the system instantl…