1echo
2title "NWChem molecular dynamics"
3memory noverify heap 1 mb stack 32 mb global 8 mb
4start waterp_md
5md
6step 0.001 equil 0 data 10
7polar scf 12 0.001
8shake 100 0.0001
9cutoff 0.9
10leapfrog
11isotherm 298.15 trelax 0.1
12isobar 1.025e5 trelax 0.4 compres 4.53e-10
13print step 1 stat 10
14update pairs 1 center 0 long 1 rdf 0
15record rest 0
16record prop 0 sync 0
17record coord 0 scoor 0
18record veloc 0 svelo 0
19test 10       #This is for testing only, not for general users.
20end
21task md dynamics
22