memory noverify heap 1 mb stack 128 mb global 20 mb start had md system had_md cutoff 1.0 step 0.002 equil 0 data 5000 print step 100 stat 1000 expect 0 timing isotherm 298.15 trelax 0.1 0.1 isobar 1.025e5 trelax 0.4 pme grid 64 order 4 nodes 16 load pairs 10 size 0.75 average record coord 0 rest 0 prop 0 scoor 0 update pairs 10 profile mwm 3000 msa 3000 end task md dynamics