This week, I have repeatedly discussed the same topic with many peers: What is the first step in starting a new project? Like … a PhD project. For me, it’s about lowering the barriers that prevent beginning the research in the first place. It is all about setting up the right environment, which I call “infrastructure.”
Sometimes, my infrastructure gets disrupted, which slows me down. For example, my new laptop was a major annoyance for some months already. The fan was running at 100% RPM constantly after a software update. It made me worry instead of focusing on the work. Finally, this Saturday morning, I managed to fix it. I am not sure which solution worked – perhaps it was “fan control” – but now I can calmly work in silence.
Additionally, while troubleshooting, I learned more about my CPU and GPU setup. Interestingly, my laptop has two types of CPUs (performance and efficient), totalling 10 cores and 12 threads. I added commands for GPAW Python to run my DFT calculations on 4 and 8 threads accordingly. Yes, I enjoy running tests on my laptop before syncing them via Git and running them on an HPC. Also, I have finally set up the second build-in SSD to store large amounts of data. Hurray!
alias gw8="taskset -c 4-11 mpirun --use-hwthread-cpus -np 8 --bind-to core python"
alias gw4="taskset -c 0-3 mpirun --use-hwthread-cpus -np 4 --bind-to core python"
Calculations run twice faster in 4 performance threads than in 8 efficiency ones!
Feels so good when an infrastructure works for you (and not the other way around).