ERROR: Calculation halted. Periodic box dimensions have changed too much from their initial values.
Your system density has likely changed by a large amount, probably from
starting the simulation from a structure a long way from equilibrium.
[Although this error can also occur if the simulation has blown up for some reason]
The GPU code does not automatically reorganize grid cells and thus you
will need to restart the calculation from the previous restart file.
This will generate new grid cells and allow the calculation to continue.
It may be necessary to repeat this restarting multiple times if your system
is a long way from an equilibrated density.
Alternatively you can run with the CPU code until the density has converged
and then switch back to the GPU code.
of length = 42Failed an illegal memory access was encountered
作者Author: LUOD 时间: 2023-10-13 20:33
请问现在知道了吗，我也经常遇到这个问题作者Author: c00jsw00 时间: 2023-11-3 14:22
1.資料: https://sourceforge.net/p/gamd/mailman/gamd-discuss/?page=4
2.
We have also found bugs with LiGaMD in AMBER22, due to some mismatched code updates in related GPU TI functions.
While we are trying to resolve the issues, could you perhaps try LiGaMD in AMBER 20 if you have access to the package?
Best,
Yinglong
3.使用amber20吧 我是這樣解決的 這一個bug 應該還沒fix 作者Author: PotterDai 时间: 2023-11-3 14:31
个人建议改用较小的electrostatic cutoff 或者增大盒子边界与 soulte 的距离。原因在报错里也说了，主要是与周期性边界有关。另外一个可以尝试的是用八面体盒子代替立方体盒子，建议 lz 试试作者Author: Huschein 时间: 2023-11-27 18:07 本帖最后由 Huschein 于 2023-11-27 21:46 编辑