source $g16root/g16/bsd/g16.profile
/opt/g16/bsd/cred
Your CPU lacks certain instruction sets (e.g., AVX2). Recompile from source? Not possible — contact Gaussian support for a binary compatible with your processor. gaussian 16 linux
mount -t tmpfs -o size=32G tmpfs /dev/shm/gaussian
For reproducible research, you can containerize Gaussian 16 using Docker or Singularity. Example Dockerfile (simplified): source $g16root/g16/bsd/g16
This error indicates that the Gaussian binary has been compiled for a CPU instruction set that is not supported by your processor, such as requiring AVX2 on an older CPU.
Configuring resource usage inside your input files ( .gjf or .com ) prevents Gaussian from crashing due to out-of-memory errors or overloading shared cluster nodes. mount -t tmpfs -o size=32G tmpfs /dev/shm/gaussian For
%chk=water.chk # Checkpoint file %nprocshared=8 # Number of cores %mem=16GB # Memory #p B3LYP/6-31G(d) opt freq # Route section