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

# Fix shake is needed for water in pcff+
fix			shaken all shake .0001 20 50000 a 1 b 1
       0 = # of size 2 clusters
       0 = # of size 3 clusters
       0 = # of size 4 clusters
    2109 = # of frozen angles
  find clusters CPU = 0.001 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 0.9869233 0.9869233 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
PPPM initialization ...
  using 12-bit tables for long-range coulomb (../kspace.cpp:340)
  G vector (1/distance) = 0.25599379
  grid = 30 30 30
  stencil order = 5
  estimated absolute RMS force accuracy = 0.0027378111
  estimated relative force accuracy = 8.2448368e-06
  using double precision KISS FFT
  3d grid and FFT values/proc = 17908 7200
  generated 0 of 10 mixed pair_coeff terms from sixthpower mixing rule
SHAKE stats (type/ave/delta/count) on step 0
     1   1.02233   3.66558         6327
     1   94.198    90.8084         2109
Per MPI rank memory allocation (min/avg/max) = 17.52 | 17.73 | 17.94 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   -529011.89    64785.051    1.1122018    438.48637    241979.83     1071.564            0            0    9231.9354    73864.349   -131.32675   -125496.55    200651.13    5859.4809 
ERROR: Non-numeric pressure - simulation unstable (../fix_nh.cpp:1061)
Last command: run			2000000