#-------------------------------------------------------------------------------
# Stage 2.4: NPT integration for 5 ns with a timestep of 1 fs
#             Temperature 298.15 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 298.15 298.15 100 iso 1 1 100 drag 0 mtk yes nreset 100000
fix			2 movable ave/time 1 499999 500000 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 500  1     500 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 		5000000 2.4.restart
dump 			sci all custom 500000 2.4.xyz id mol type q xs ys zs

timestep		1
run			5000000
PPPM initialization ...
  using 12-bit tables for long-range coulomb (../kspace.cpp:340)
  G vector (1/distance) = 0.32489129
  grid = 72 72 48
  stencil order = 5
  estimated absolute RMS force accuracy = 0.0034280733
  estimated relative force accuracy = 1.0323541e-05
  using double precision KISS FFT
  3d grid and FFT values/proc = 19375 10368
  generated 0 of 36 mixed pair_coeff terms from sixthpower mixing rule
SHAKE stats (type/ave/delta/count) on step 0
     2   0.99441   0.84206        24909
     2   96.3037   61.4704         8303
Per MPI rank memory allocation (min/avg/max) = 14.37 | 14.55 | 15 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 -1.4588537e+173    278556.86    1.3074059    428.46899    325.21245    1151.9749            0            0     83681.83    313676.45   -1345.0391   -799243.78   -400408.32      24261.4 
ERROR on proc 0: Out of range atoms - cannot compute PPPM (../pppm.cpp:1891)
Last command: run			5000000