#-------------------------------------------------------------------------------
# Stage 2.4: NPT integration for 2 ns with a timestep of 1 fs
#             Temperature 298.2 K
#             Pressure 1 atm
#-------------------------------------------------------------------------------

# Fix shake is needed for water in pcff+
fix			shaken all shake .0001 20 50000 a 2 b 2
       0 = # of size 2 clusters
       0 = # of size 3 clusters
       0 = # of size 4 clusters
    8303 = # of frozen angles
  find clusters CPU = 0.002 seconds

reset_timestep		0
thermo_style		custom step v_time press vol v_sysdensity temp ebond eangle edihed eimp evdwl ecoul etail elong pe ke
thermo			${Nthermo}
thermo			0
fix			1 movable npt temp 298.2 298.2 100 iso 1 1 100 drag 0 mtk yes nreset 40000
fix			2 movable ave/time 1 199999 200000 v_time c_thermo_temp c_thermo_press v_sysvol v_sysdensity v_etotal v_cella v_cellb v_cellc v_cellalpha v_cellbeta v_cellgamma v_pe v_ke v_evdwl v_coulomb v_sxx v_syy v_szz v_syz v_sxz v_sxy file 2.4_averages.txt off 1
fix			3 movable ave/time 200  1     200 v_time  c_thermo_temp c_thermo_press v_sysvol v_sysdensity v_etotal v_cella v_cellb v_cellc v_cellalpha v_cellbeta v_cellgamma v_pe v_ke v_evdwl v_coulomb v_sxx v_syy v_szz v_syz v_sxz v_sxy file 2.4_instantaneous.txt
restart 		2000000 2.4.restart
dump 			sci all custom 200000 2.4.xyz id mol type q xs ys zs

timestep		1
run			2000000
  generated 0 of 36 mixed pair_coeff terms from sixthpower mixing rule
SHAKE stats (type/ave/delta/count) on step 0
     2   0.994608  0.973045       24909
     2   96.7496   67.809          8303
Per MPI rank memory allocation (min/avg/max) = 12.57 | 12.61 | 12.77 Mbytes
Step v_time Press Volume v_sysdensity Temp E_bond E_angle E_dihed E_impro E_vdwl E_coul E_tail E_long PotEng KinEng 
       0        1e-06 -1.1150072e+55    278556.86    1.3074059    428.54084    1527.3359    984.67987            0            0    79401.614    -500633.7   -1345.0391            0   -418720.07    24265.468 
ERROR: Non-numeric pressure - simulation unstable (../fix_nh.cpp:1061)
Last command: run			2000000