1echo
2title "NWChem molecular dynamics"
3memory verify heap 1 mb stack 32 mb global 8 mb
4start water_pme
5md
6step 0.001 equil 0 data 10
7cutoff 1.0
8leapfrog
9pme grid 16 order 4 fft 1
10print step 1 stat 10 topol extra out6
11update pairs 1 center 0 rdf 0
12record rest 0 prop 10 sync 0
13record coord 0 scoor 0
14record veloc 0 svelo 0
15load pairs
16test 10     #For testing only, not for general users.
17end
18task md dynamics
19