David Chin

I have Python 3.9 installed via Homebrew (on macOS 10.15.7). Also kept having the same error message even after installing `epc` and `importmagic`. The message went away when I did...

```python Python 3.7.1 (default, Dec 7 2018, 14:57:25) [GCC 4.4.7 20120313 (Red Hat 4.4.7-23)] on linux Type "help", "copyright", "credits" or "license" for more information. >>> a,b = 257,257 >>>...

> Please also read [#825 (comment)](https://github.com/3dem/relion/issues/825#issuecomment-949998857). I used ccmake TUI to set the Cmake variables, rather than relying on environment variables. All the values are in the attached CMakeCache.txt file.

Same error with `netcdf-c-4.8.1` and `netcdf-fortran-4.5.4`. I use `ccmake 3.22.2`: ``` Found m4: /usr/bin/m4 Found netCDF CMake package: netCDF::netcdf CMake Error at CMakeLists.txt:643 (message): netcdf-c version 4.7.4 or greater is...

Setting `CPPFLAGS` and `LDFLAGS` appropriately for netcdf-c (using `nc-config`), and then using the old `./configure ...` method works.

I think the root cause is in `amber_minimize.py` in the `_openmm_minimize()` function. OpenMM does allow multiple GPUs, but you have to define `properties["DeviceIndex"]` to explicitly enumerate the devices available. See:...

> @prehensilecode which configuration or commands did you use? Would you share it here? Sorry, it has been almost a year, so I don’t remember exactly. I would look at...