memory noverify heap 1 mb stack 32 mb global 8 mb

start ethanol_ti

#task shell "cp ethanol_md.rst ethanol_ti.rst"

md
 system ethanol_ti
 cutoff 0.9
 leapfrog
 new forward 21 of 21
 step 0.002 equil 1000 data 1000 over 1000
 sss delta 0.075
 isotherm 298.15 trelax 0.1
 isobar
 print step 1 stat 10
 update pairs 1 center 1 long 1 rdf 0
 record rest 0
 record prop 0 sync 1
 record coord 0 scoor 0
 record veloc 0 svelo 0
 record free 1   
 load pairs
 test 10     #This is only used for testing, not for general users.
 end

task md thermodynamics
