ulimit -s unlimited ulimit -n 65536 ulimit -u unlimited Add these to your g16.sub script. If you are using ssh , you may need to edit /etc/security/limits.conf :
– Linux handles the increased memory allocation better than Windows, giving you more accurate integrals. Final Verdict: Why Bother? If you are still running Gaussian on Windows via Wine or a VM, you are losing roughly 20-30% performance due to filesystem overhead. Native Linux turns your compute node into a laser-focused number-crunching machine. Gaussian 16 Linux
If you are a computational chemist, the phrase "segmentation fault" triggers a specific kind of PTSD. For years, running Gaussian on Windows was the default for many students, but ask any high-throughput researcher: Linux is the native habitat of Gaussian 16. ulimit -s unlimited ulimit -n 65536 ulimit -u
If you see avx2 , use that binary. Rename the link: If you are still running Gaussian on Windows
This usually means your shell limits are too low. Linux has a hard limit on "Max user processes."
%Chk=opt_freq.chk %Mem=32GB %NProcShared=16 %R2C=2 #p opt freq b3lyp/6-31g(d) int=ultrafine Title