#-------------------------------------------------------------------------------
# Stage 2.4: NVT integration for 100 ps with a timestep of 1 fs
#             Temperature 298.2 K
#-------------------------------------------------------------------------------

# 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
    2812 = # 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 nvt temp 298.2 298.2 100 drag 0.0
fix			2 movable ave/time 1 10000 10000 v_time c_thermo_temp c_thermo_press v_sysvol v_sysdensity v_etotal 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 10  1     10 v_time  c_thermo_temp c_thermo_press v_sysvol v_sysdensity v_etotal 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 		100000 2.4.restart
dump 			sci all custom 10000 2.4.xyz id mol type q xs ys zs

timestep		1
run			100000
PPPM initialization ...
  using 12-bit tables for long-range coulomb (../kspace.cpp:340)
  G vector (1/distance) = 0.2557377
  grid = 27 27 54
  stencil order = 5
  estimated absolute RMS force accuracy = 0.0032430487
  estimated relative force accuracy = 9.7663448e-06
  using double precision KISS FFT
  3d grid and FFT values/proc = 8000 2916
  generated 0 of 36 mixed pair_coeff terms from sixthpower mixing rule
SHAKE stats (type/ave/delta/count) on step 0
     2   0.995469  1.05101         8436
     2   97.4455   29.5883         2812
Per MPI rank memory allocation (min/avg/max) = 13.92 | 14.03 | 14.18 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 -3.4841214e+41    93962.523    1.2789064    429.73544     289.0262    409.25639            0            0    22433.166    55992.275   -220.49494    -205788.8   -126665.07    8166.1181 
SHAKE stats (type/ave/delta/count) on step 50000
     2   0.97      1.23756e-06     8433
     2   103.7     0.000103693     2811
SHAKE stats (type/ave/delta/count) on step 100000
     2   0.97      1.64518e-06     8433
     2   103.7     0.000111719     2811
ERROR: Atom count is inconsistent, cannot write restart file (../write_restart.cpp:228)
Last command: run			100000