A reader asks about running VMD and installing Gromacs on M4 Macs.
I don’t use either application and looking on the VMD website there is mention of “M1” Macs on the download page https://www.ks.uiuc.edu/Development/Download/download.cgi?PackageName=VMD but no mention of the latest versions of Apple Silicon.
Looking online there are various attempts to build Gromacs for Apple Silicon with various degrees of success. Anyone of a definitive guide to installation under macOS Sequoia?
It’s not a guarantee of success, but I can say on my M3 MacBook Air, I was able to
spack install gromacs ~openmpso it can *build*. Now, as the variant says, I had to build without OpenMP support but my testing shows the current main branch can build with OpenMP with the right spack package edit. I’ll make a PR…Thanks for the feedback. Are you running MacOS 15 (sequoia)? I disabled OpenMP too, installation fails due to missing FFT lib. although I used the recommended VKFFT.
Did you compile with gcc ?
For homebrew users,
brew install gromacsseems to work, with OpenMP enabled. I would expect the Quick and Dirty Installation to work as well, as long as cmake is installed.GPU support seems to be the real problem, as I have found the OpenCL support for Apple Silicon to give unimpressive results compared to CUDA.
https://brew.sh
https://manual.gromacs.org/documentation/current/install-guide/index.html
VMD “M1” Macs on the download page as offered on their web site (https://www.ks.uiuc.edu/Development/Download/download.cgi?PackageName=VMD) actually works on the latest versions of Apple Silicon (M4). You just need to download the vmd194a57-macarm64-signed.dmg package and copy the VMD application in the Applications folder.
I find convenient to add an alias into the .bashrc to easily launch VMD with script files.
alias vmd=”/Applications/VMD\ 1.9.4a57-arm64-Rev12.app/Contents/MacOS/startup.command”