lammps-USER-CONP2
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srtee
updated constant potential plugin for LAMMPS
Hello I'm new to molecular dynamics simulation. Maybe this problem will be a little superficial ~~I'm having some confusion about "noslab zneutr" enables fix conp to run a "doubled cell"...
亲，装完测试报错是什么原因呢？是不支持吗？
I'm having segmentation error while running conp simulation for 8M steps. But no error occurs when running for only a few thousand steps. Is this normal? I'm using total 200GB...
Hello If I understand correctly, the A matrix is computed at the start and then not updated afterwards. This means that the electrode particles cannot move during the simulation. Is...
Prior to the commits on 14 June 2022, this fix did not correctly charge particles that were multiply-owned on one processor. It only updated the charge on the first owned...
This fix can crash during initialization if atom IDs are non-contiguous. Specifically, suppose a simulation box originally has N particles, with the electrodes listed as the last particles ID-wise (largest...
Hi, I noticed that when using this project, GPU acceleration does not seem to be utilized. I'm unsure if this is due to an issue with my script or if...
