Own1D quartic particle;units lj;NOT a real material or a radial pair free energy. Spring bias0.5*K*(x-center)^2,K40,T.2,dt.002,10000equilibration+200000production steps,10-step samples,11windows x.9..2.1,2seeds.
Read: bash results.sh; bash plot.sh.
Analyze reference: module load ase/3.29.0;python3 collect.py.
Calculate when compatible CPU8173M resources are available:sbatch job.slurm. This cluster CPU queue uses56physical cores per node,although each tiny example launches1MPIrank. The source examples used compatible CPU execution of the same binary;do not interpret tiny-model wall time as CPU-node performance.
After all22jobs complete:module purge;module load ase/3.29.0;python3 collect.py --data-root work.
The original samples include time0;analysis excludes it and uses20000production samples/window. WHAM uses.8..2.2bins of.01 and source occupancies. Additive free-energy zero is aligned to the analytic teaching curve,which never changes its shape or barrier.
Do not use this tiny model as a physical reaction rate. Real umbrella calculations require a meaningful coordinate,overlapping windows,long enough equilibrated sampling,uncertainty and coordinate/Jacobian conventions.
