# periodic boundary conditions along all three dimensions
boundary p p p

# Set neighbor skin
variable neigh_skin equal 2.0*${_u_distance}
variable neigh_skin equal 2.0*1
neighbor ${neigh_skin} bin
neighbor 2 bin

# create a supercell with cubic lattice (fcc, bcc, sc, or diamond)
# using 10*10*10 conventional (orthogonal) unit cells
variable latticeconst_converted equal 2.850997865200043*${_u_distance}
variable latticeconst_converted equal 2.850997865200043*1
lattice       bcc  ${latticeconst_converted}
lattice       bcc  2.85099786520004
Lattice spacing in x,y,z = 2.8509979 2.8509979 2.8509979
region        simbox  block 0 10 0 10 0 10 units lattice
create_box    1 simbox
Created orthogonal box = (0.0000000 0.0000000 0.0000000) to (28.509979 28.509979 28.509979)
  1 by 1 by 1 MPI processor grid
create_atoms  1 box
Created 2000 atoms
  create_atoms CPU = 0.000 seconds

variable mass_converted equal 55.845*${_u_mass}
variable mass_converted equal 55.845*1

kim_interactions Fe
#=== BEGIN kim_interactions ==================================
pair_style kim MEAM_LAMMPS_LiyanageKimHouze_2014_FeC__MO_075279800195_000
pair_coeff * * Fe
#=== END kim_interactions ====================================


mass          1 ${mass_converted}
mass          1 55.845

# initial volume
variable      v equal vol        # assign formula
variable      V0 equal ${v}    # evaluate initial value
variable      V0 equal 23173.4489947895    
variable      V0_metal equal ${V0}/(${_u_distance}*${_u_distance}*${_u_distance})
variable      V0_metal equal 23173.4489947895/(${_u_distance}*${_u_distance}*${_u_distance})
variable      V0_metal equal 23173.4489947895/(1*${_u_distance}*${_u_distance})
variable      V0_metal equal 23173.4489947895/(1*1*${_u_distance})
variable      V0_metal equal 23173.4489947895/(1*1*1)
variable      V0_metal_times1000 equal ${V0_metal}*1000
variable      V0_metal_times1000 equal 23173.4489947895*1000

print "Initial system volume: ${V0_metal} Angstroms^3"
Initial system volume: 23173.4489947895 Angstroms^3

# set the time step to 0.001 picoseconds
variable timestep_converted equal 0.001*${_u_time}
variable timestep_converted equal 0.001*1
timestep ${timestep_converted}
timestep 0.001

variable temp_converted equal 253.15*${_u_temperature}
variable temp_converted equal 253.15*1
variable Tdamp_converted equal 0.1*${_u_time}
variable Tdamp_converted equal 0.1*1
variable press_converted equal 0.0*${_u_pressure}
variable press_converted equal 0.0*1
variable Pdamp_converted equal 1*${_u_time}
variable Pdamp_converted equal 1*1

# create initial velocities consistent with the chosen temperature
velocity      all create ${temp_converted} 17 mom yes rot yes
velocity      all create 253.15 17 mom yes rot yes

# set NPT ensemble for all atoms
fix           ensemble all npt temp ${temp_converted} ${temp_converted} ${Tdamp_converted}               iso ${press_converted} ${press_converted} ${Pdamp_converted}
fix           ensemble all npt temp 253.15 ${temp_converted} ${Tdamp_converted}               iso ${press_converted} ${press_converted} ${Pdamp_converted}
fix           ensemble all npt temp 253.15 253.15 ${Tdamp_converted}               iso ${press_converted} ${press_converted} ${Pdamp_converted}
fix           ensemble all npt temp 253.15 253.15 0.1               iso ${press_converted} ${press_converted} ${Pdamp_converted}
fix           ensemble all npt temp 253.15 253.15 0.1               iso 0 ${press_converted} ${Pdamp_converted}
fix           ensemble all npt temp 253.15 253.15 0.1               iso 0 0 ${Pdamp_converted}
fix           ensemble all npt temp 253.15 253.15 0.1               iso 0 0 1

# compute the time averages of pressure, temperature, and volume, respectively
# ignore the first 5000 timesteps
variable      etotal_metal equal etotal/${_u_energy}
variable      etotal_metal equal etotal/1
variable      pe_metal equal pe/${_u_energy}
variable      pe_metal equal pe/1
variable      T_metal equal temp/${_u_temperature}
variable      T_metal equal temp/1
variable      V_metal equal vol/(${_u_distance}*${_u_distance}*${_u_distance})
variable      V_metal equal vol/(1*${_u_distance}*${_u_distance})
variable      V_metal equal vol/(1*1*${_u_distance})
variable      V_metal equal vol/(1*1*1)
variable      P_metal equal press/${_u_pressure}
variable      P_metal equal press/1
fix           avgmyTemp  all ave/time 5 20 100 v_T_metal  ave running start 5000
fix           avgmyPress all ave/time 5 20 100 v_P_metal ave running start 5000
fix           avgmyVol   all ave/time 5 20 100 v_V_metal   ave running start 5000

# extract fix quantities into variables so they can be used in if-else logic later.
variable      T equal f_avgmyTemp
variable      P equal f_avgmyPress
variable      V equal f_avgmyVol

# set error bounds for temperature and pressure in original metal units (K and bar)
variable      T_low equal  "253.15 - 0.2"
variable      T_up  equal  "253.15 + 0.2"
variable      P_low equal  "0.0 - 0.2"
variable      P_up  equal  "0.0 + 0.2"

# print to logfile every 1000 timesteps
thermo_style  custom step etotal v_etotal_metal pe v_pe_metal               temp v_T_metal vol v_V_metal press v_P_metal
thermo        1000

# Run a simulation for at most 2000*1000 timesteps. At each 1000th time step, check
# whether the temperature and pressure have converged. If yes, break.
label top
variable a loop 2000
run 1000
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 6.5
  ghost atom cutoff = 6.5
  binsize = 3.25, bins = 9 9 9
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 6.5
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
       0   -8494.5875   -8494.5875   -8559.9991   -8559.9991       253.15       253.15    23173.449    23173.449    3014.9837    3014.9837 
    1000   -8434.3952   -8434.3952   -8501.7737   -8501.7737    260.76164    260.76164      23472.2      23472.2   -3257.0257   -3257.0257 
Loop time of 43.1894 on 1 procs for 1000 steps with 2000 atoms

Performance: 2.000 ns/day, 11.997 hours/ns, 23.154 timesteps/s
63.5% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 43.047     | 43.047     | 43.047     |   0.0 | 99.67
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.026112   | 0.026112   | 0.026112   |   0.0 |  0.06
Output  | 4.59e-05   | 4.59e-05   | 4.59e-05   |   0.0 |  0.00
Modify  | 0.1057     | 0.1057     | 0.1057     |   0.0 |  0.24
Other   |            | 0.01101    |            |       |  0.03

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        4119.00 ave        4119 max        4119 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:         0.00000 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:      224000.0 ave      224000 max      224000 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 224000
Ave neighs/atom = 112.00000
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 0, Press = 0
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    1000   -8434.3952   -8434.3952   -8501.7737   -8501.7737    260.76164    260.76164      23472.2      23472.2   -3257.0257   -3257.0257 
    2000    -8429.661    -8429.661   -8494.1338   -8494.1338    249.51636    249.51636    23455.715    23455.715   -2.0385278   -2.0385278 
Loop time of 47.9307 on 1 procs for 1000 steps with 2000 atoms

Performance: 1.803 ns/day, 13.314 hours/ns, 20.863 timesteps/s
58.2% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 47.708     | 47.708     | 47.708     |   0.0 | 99.54
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.046181   | 0.046181   | 0.046181   |   0.0 |  0.10
Output  | 4.33e-05   | 4.33e-05   | 4.33e-05   |   0.0 |  0.00
Modify  | 0.14533    | 0.14533    | 0.14533    |   0.0 |  0.30
Other   |            | 0.03091    |            |       |  0.06

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        4119.00 ave        4119 max        4119 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:         0.00000 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:      217140.0 ave      217140 max      217140 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 217140
Ave neighs/atom = 108.57000
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 0, Press = 0
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    2000    -8429.661    -8429.661   -8494.1338   -8494.1338    249.51636    249.51636    23455.715    23455.715   -2.0385278   -2.0385278 
    3000   -8434.6514   -8434.6514   -8500.5057   -8500.5057     254.8632     254.8632    23420.179    23420.179    1074.1524    1074.1524 
Loop time of 44.1708 on 1 procs for 1000 steps with 2000 atoms

Performance: 1.956 ns/day, 12.270 hours/ns, 22.639 timesteps/s
63.2% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 44.005     | 44.005     | 44.005     |   0.0 | 99.63
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.026362   | 0.026362   | 0.026362   |   0.0 |  0.06
Output  | 4.37e-05   | 4.37e-05   | 4.37e-05   |   0.0 |  0.00
Modify  | 0.1081     | 0.1081     | 0.1081     |   0.0 |  0.24
Other   |            | 0.03111    |            |       |  0.07

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        4119.00 ave        4119 max        4119 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:         0.00000 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:      216634.0 ave      216634 max      216634 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 216634
Ave neighs/atom = 108.31700
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 0, Press = 0
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    3000   -8434.6514   -8434.6514   -8500.5057   -8500.5057     254.8632     254.8632    23420.179    23420.179    1074.1524    1074.1524 
    4000   -8430.7985   -8430.7985   -8497.9741   -8497.9741    259.97655    259.97655    23453.438    23453.438   -664.18276   -664.18276 
Loop time of 43.1607 on 1 procs for 1000 steps with 2000 atoms

Performance: 2.002 ns/day, 11.989 hours/ns, 23.169 timesteps/s
64.4% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 42.895     | 42.895     | 42.895     |   0.0 | 99.38
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.026296   | 0.026296   | 0.026296   |   0.0 |  0.06
Output  | 4.42e-05   | 4.42e-05   | 4.42e-05   |   0.0 |  0.00
Modify  | 0.20805    | 0.20805    | 0.20805    |   0.0 |  0.48
Other   |            | 0.0311     |            |       |  0.07

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        4119.00 ave        4119 max        4119 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:         0.00000 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:      217870.0 ave      217870 max      217870 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 217870
Ave neighs/atom = 108.93500
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 0, Press = 0
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    4000   -8430.7985   -8430.7985   -8497.9741   -8497.9741    259.97655    259.97655    23453.438    23453.438   -664.18276   -664.18276 
    5000   -8433.0336   -8433.0336    -8497.093    -8497.093    247.91622    247.91622    23452.713    23452.713   -642.53514   -642.53514 
Loop time of 42.7743 on 1 procs for 1000 steps with 2000 atoms

Performance: 2.020 ns/day, 11.882 hours/ns, 23.379 timesteps/s
65.3% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 42.591     | 42.591     | 42.591     |   0.0 | 99.57
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.066144   | 0.066144   | 0.066144   |   0.0 |  0.15
Output  | 3.12e-05   | 3.12e-05   | 3.12e-05   |   0.0 |  0.00
Modify  | 0.1063     | 0.1063     | 0.1063     |   0.0 |  0.25
Other   |            | 0.01107    |            |       |  0.03

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        4119.00 ave        4119 max        4119 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:         0.00000 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:      217202.0 ave      217202 max      217202 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 217202
Ave neighs/atom = 108.60100
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 248.935068742082, Press = 508.142953325081
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    5000   -8433.0336   -8433.0336    -8497.093    -8497.093    247.91622    247.91622    23452.713    23452.713   -642.53514   -642.53514 
    6000   -8432.8164   -8432.8164   -8498.5817   -8498.5817    254.51854    254.51854    23426.426    23426.426    1158.7925    1158.7925 
Loop time of 45.7416 on 1 procs for 1000 steps with 2000 atoms

Performance: 1.889 ns/day, 12.706 hours/ns, 21.862 timesteps/s
61.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 45.484     | 45.484     | 45.484     |   0.0 | 99.44
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.066835   | 0.066835   | 0.066835   |   0.0 |  0.15
Output  | 3.15e-05   | 3.15e-05   | 3.15e-05   |   0.0 |  0.00
Modify  | 0.17955    | 0.17955    | 0.17955    |   0.0 |  0.39
Other   |            | 0.01101    |            |       |  0.02

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        4119.00 ave        4119 max        4119 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:         0.00000 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:      216732.0 ave      216732 max      216732 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 216732
Ave neighs/atom = 108.36600
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 252.234026672329, Press = 37.5872319918861
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    6000   -8432.8164   -8432.8164   -8498.5817   -8498.5817    254.51854    254.51854    23426.426    23426.426    1158.7925    1158.7925 
    7000   -8430.9169   -8430.9169   -8498.3994   -8498.3994     261.1644     261.1644    23470.308    23470.308   -1923.6508   -1923.6508 
Loop time of 44.3909 on 1 procs for 1000 steps with 2000 atoms

Performance: 1.946 ns/day, 12.331 hours/ns, 22.527 timesteps/s
62.9% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 44.174     | 44.174     | 44.174     |   0.0 | 99.51
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.086342   | 0.086342   | 0.086342   |   0.0 |  0.19
Output  | 3e-05      | 3e-05      | 3e-05      |   0.0 |  0.00
Modify  | 0.1199     | 0.1199     | 0.1199     |   0.0 |  0.27
Other   |            | 0.01106    |            |       |  0.02

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        4119.00 ave        4119 max        4119 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:         0.00000 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:      217258.0 ave      217258 max      217258 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 217258
Ave neighs/atom = 108.62900
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 252.709172396547, Press = -30.7167413509008
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    7000   -8430.9169   -8430.9169   -8498.3994   -8498.3994     261.1644     261.1644    23470.308    23470.308   -1923.6508   -1923.6508 
    8000   -8432.9553   -8432.9553   -8498.9499   -8498.9499    255.40581    255.40581    23465.432    23465.432   -1720.6337   -1720.6337 
Loop time of 44.7173 on 1 procs for 1000 steps with 2000 atoms

Performance: 1.932 ns/day, 12.421 hours/ns, 22.363 timesteps/s
62.2% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 44.452     | 44.452     | 44.452     |   0.0 | 99.41
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.046199   | 0.046199   | 0.046199   |   0.0 |  0.10
Output  | 3.11e-05   | 3.11e-05   | 3.11e-05   |   0.0 |  0.00
Modify  | 0.16827    | 0.16827    | 0.16827    |   0.0 |  0.38
Other   |            | 0.05113    |            |       |  0.11

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        4119.00 ave        4119 max        4119 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:         0.00000 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:      217114.0 ave      217114 max      217114 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 217114
Ave neighs/atom = 108.55700
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 252.977027277548, Press = 25.8615329981407
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    8000   -8432.9553   -8432.9553   -8498.9499   -8498.9499    255.40581    255.40581    23465.432    23465.432   -1720.6337   -1720.6337 
    9000   -8435.2941   -8435.2941   -8498.9557   -8498.9557    246.37716    246.37716    23415.112    23415.112    1828.3771    1828.3771 
Loop time of 42.4552 on 1 procs for 1000 steps with 2000 atoms

Performance: 2.035 ns/day, 11.793 hours/ns, 23.554 timesteps/s
65.9% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 42.208     | 42.208     | 42.208     |   0.0 | 99.42
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.066289   | 0.066289   | 0.066289   |   0.0 |  0.16
Output  | 3.73e-05   | 3.73e-05   | 3.73e-05   |   0.0 |  0.00
Modify  | 0.17024    | 0.17024    | 0.17024    |   0.0 |  0.40
Other   |            | 0.01111    |            |       |  0.03

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        4119.00 ave        4119 max        4119 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:         0.00000 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:      217186.0 ave      217186 max      217186 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 217186
Ave neighs/atom = 108.59300
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 252.798492881343, Press = 9.0533733426736
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    9000   -8435.2941   -8435.2941   -8498.9557   -8498.9557    246.37716    246.37716    23415.112    23415.112    1828.3771    1828.3771 
   10000   -8431.3533   -8431.3533   -8497.4462   -8497.4462    255.78634    255.78634    23448.541    23448.541   -200.62776   -200.62776 
Loop time of 46.6045 on 1 procs for 1000 steps with 2000 atoms

Performance: 1.854 ns/day, 12.946 hours/ns, 21.457 timesteps/s
60.1% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 46.476     | 46.476     | 46.476     |   0.0 | 99.73
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.026512   | 0.026512   | 0.026512   |   0.0 |  0.06
Output  | 3.13e-05   | 3.13e-05   | 3.13e-05   |   0.0 |  0.00
Modify  | 0.090503   | 0.090503   | 0.090503   |   0.0 |  0.19
Other   |            | 0.01111    |            |       |  0.02

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        4119.00 ave        4119 max        4119 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:         0.00000 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:      217688.0 ave      217688 max      217688 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 217688
Ave neighs/atom = 108.84400
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 252.468639852807, Press = -3.57850883509924
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   10000   -8431.3533   -8431.3533   -8497.4462   -8497.4462    255.78634    255.78634    23448.541    23448.541   -200.62776   -200.62776 
   11000   -8432.6515   -8432.6515   -8498.2396   -8498.2396    253.83301    253.83301    23448.875    23448.875   -406.19921   -406.19921 
Loop time of 45.1749 on 1 procs for 1000 steps with 2000 atoms

Performance: 1.913 ns/day, 12.549 hours/ns, 22.136 timesteps/s
62.1% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 44.958     | 44.958     | 44.958     |   0.0 | 99.52
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.096349   | 0.096349   | 0.096349   |   0.0 |  0.21
Output  | 3.19e-05   | 3.19e-05   | 3.19e-05   |   0.0 |  0.00
Modify  | 0.10991    | 0.10991    | 0.10991    |   0.0 |  0.24
Other   |            | 0.01097    |            |       |  0.02

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        4119.00 ave        4119 max        4119 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:         0.00000 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:      217142.0 ave      217142 max      217142 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 217142
Ave neighs/atom = 108.57100
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 252.498005910885, Press = 10.0293857847082
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   11000   -8432.6515   -8432.6515   -8498.2396   -8498.2396    253.83301    253.83301    23448.875    23448.875   -406.19921   -406.19921 
   12000   -8431.9541   -8431.9541   -8497.4256   -8497.4256    253.38162    253.38162    23435.066    23435.066    1002.9821    1002.9821 
Loop time of 42.611 on 1 procs for 1000 steps with 2000 atoms

Performance: 2.028 ns/day, 11.836 hours/ns, 23.468 timesteps/s
65.7% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 42.403     | 42.403     | 42.403     |   0.0 | 99.51
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.026489   | 0.026489   | 0.026489   |   0.0 |  0.06
Output  | 3.14e-05   | 3.14e-05   | 3.14e-05   |   0.0 |  0.00
Modify  | 0.14994    | 0.14994    | 0.14994    |   0.0 |  0.35
Other   |            | 0.03108    |            |       |  0.07

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        4119.00 ave        4119 max        4119 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:         0.00000 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:      217434.0 ave      217434 max      217434 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 217434
Ave neighs/atom = 108.71700
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 252.60295294155, Press = 1.51853788523788
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   12000   -8431.9541   -8431.9541   -8497.4256   -8497.4256    253.38162    253.38162    23435.066    23435.066    1002.9821    1002.9821 
   13000   -8433.3019   -8433.3019   -8499.1454   -8499.1454    254.82136    254.82136      23449.7      23449.7   -700.32274   -700.32274 
Loop time of 40.8407 on 1 procs for 1000 steps with 2000 atoms

Performance: 2.116 ns/day, 11.345 hours/ns, 24.485 timesteps/s
67.9% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 40.638     | 40.638     | 40.638     |   0.0 | 99.50
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.026645   | 0.026645   | 0.026645   |   0.0 |  0.07
Output  | 3.14e-05   | 3.14e-05   | 3.14e-05   |   0.0 |  0.00
Modify  | 0.1252     | 0.1252     | 0.1252     |   0.0 |  0.31
Other   |            | 0.05123    |            |       |  0.13

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        4119.00 ave        4119 max        4119 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:         0.00000 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:      217552.0 ave      217552 max      217552 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 217552
Ave neighs/atom = 108.77600
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 252.765890033922, Press = 0.772993964153251
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   13000   -8433.3019   -8433.3019   -8499.1454   -8499.1454    254.82136    254.82136      23449.7      23449.7   -700.32274   -700.32274 
   14000   -8430.0427   -8430.0427   -8497.3456   -8497.3456    260.46945    260.46945    23455.428    23455.428   -628.39329   -628.39329 
Loop time of 43.7967 on 1 procs for 1000 steps with 2000 atoms

Performance: 1.973 ns/day, 12.166 hours/ns, 22.833 timesteps/s
63.8% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 43.63      | 43.63      | 43.63      |   0.0 | 99.62
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.026232   | 0.026232   | 0.026232   |   0.0 |  0.06
Output  | 3.04e-05   | 3.04e-05   | 3.04e-05   |   0.0 |  0.00
Modify  | 0.10973    | 0.10973    | 0.10973    |   0.0 |  0.25
Other   |            | 0.03099    |            |       |  0.07

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        4119.00 ave        4119 max        4119 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:         0.00000 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:      217314.0 ave      217314 max      217314 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 217314
Ave neighs/atom = 108.65700
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 252.961359756223, Press = 3.87453235927463
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   14000   -8430.0427   -8430.0427   -8497.3456   -8497.3456    260.46945    260.46945    23455.428    23455.428   -628.39329   -628.39329 
   15000   -8431.9278   -8431.9278    -8498.398    -8498.398    257.24684    257.24684    23444.836    23444.836   -77.104175   -77.104175 
Loop time of 42.2519 on 1 procs for 1000 steps with 2000 atoms

Performance: 2.045 ns/day, 11.737 hours/ns, 23.668 timesteps/s
65.8% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 42.064     | 42.064     | 42.064     |   0.0 | 99.55
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.046763   | 0.046763   | 0.046763   |   0.0 |  0.11
Output  | 3.12e-05   | 3.12e-05   | 3.12e-05   |   0.0 |  0.00
Modify  | 0.13036    | 0.13036    | 0.13036    |   0.0 |  0.31
Other   |            | 0.01097    |            |       |  0.03

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        4119.00 ave        4119 max        4119 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:         0.00000 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:      216962.0 ave      216962 max      216962 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 216962
Ave neighs/atom = 108.48100
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 252.896903365494, Press = 3.75454555612676
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   15000   -8431.9278   -8431.9278    -8498.398    -8498.398    257.24684    257.24684    23444.836    23444.836   -77.104175   -77.104175 
   16000   -8434.2711   -8434.2711   -8499.7934   -8499.7934    253.57792    253.57792    23421.108    23421.108     1469.805     1469.805 
Loop time of 40.2527 on 1 procs for 1000 steps with 2000 atoms

Performance: 2.146 ns/day, 11.181 hours/ns, 24.843 timesteps/s
69.3% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 40.095     | 40.095     | 40.095     |   0.0 | 99.61
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.02636    | 0.02636    | 0.02636    |   0.0 |  0.07
Output  | 3.11e-05   | 3.11e-05   | 3.11e-05   |   0.0 |  0.00
Modify  | 0.1201     | 0.1201     | 0.1201     |   0.0 |  0.30
Other   |            | 0.01104    |            |       |  0.03

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        4119.00 ave        4119 max        4119 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:         0.00000 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:      217466.0 ave      217466 max      217466 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 217466
Ave neighs/atom = 108.73300
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 252.843912864906, Press = -0.208857780698869
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   16000   -8434.2711   -8434.2711   -8499.7934   -8499.7934    253.57792    253.57792    23421.108    23421.108     1469.805     1469.805 
   17000   -8430.9628   -8430.9628   -8496.3403   -8496.3403    253.01774    253.01774    23482.581    23482.581   -2400.2512   -2400.2512 
Loop time of 38.3279 on 1 procs for 1000 steps with 2000 atoms

Performance: 2.254 ns/day, 10.647 hours/ns, 26.091 timesteps/s
72.2% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 38.126     | 38.126     | 38.126     |   0.0 | 99.47
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.02853    | 0.02853    | 0.02853    |   0.0 |  0.07
Output  | 4.84e-05   | 4.84e-05   | 4.84e-05   |   0.0 |  0.00
Modify  | 0.1627     | 0.1627     | 0.1627     |   0.0 |  0.42
Other   |            | 0.011      |            |       |  0.03

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        4119.00 ave        4119 max        4119 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:         0.00000 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:      217966.0 ave      217966 max      217966 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 217966
Ave neighs/atom = 108.98300
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 252.711895410813, Press = -0.24373116243956
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   17000   -8430.9628   -8430.9628   -8496.3403   -8496.3403    253.01774    253.01774    23482.581    23482.581   -2400.2512   -2400.2512 
   18000   -8431.5114   -8431.5114   -8498.6355   -8498.6355    259.77737    259.77737    23423.645    23423.645    1371.3556    1371.3556 
Loop time of 42.0583 on 1 procs for 1000 steps with 2000 atoms

Performance: 2.054 ns/day, 11.683 hours/ns, 23.777 timesteps/s
66.3% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 41.877     | 41.877     | 41.877     |   0.0 | 99.57
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.04685    | 0.04685    | 0.04685    |   0.0 |  0.11
Output  | 3.08e-05   | 3.08e-05   | 3.08e-05   |   0.0 |  0.00
Modify  | 0.12285    | 0.12285    | 0.12285    |   0.0 |  0.29
Other   |            | 0.01114    |            |       |  0.03

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        4119.00 ave        4119 max        4119 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:         0.00000 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:      216768.0 ave      216768 max      216768 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 216768
Ave neighs/atom = 108.38400
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 252.764658217919, Press = 6.06801961435498
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   18000   -8431.5114   -8431.5114   -8498.6355   -8498.6355    259.77737    259.77737    23423.645    23423.645    1371.3556    1371.3556 
   19000   -8430.9478   -8430.9478   -8497.7775   -8497.7775    258.63795    258.63795    23437.157    23437.157    627.82678    627.82678 
Loop time of 39.785 on 1 procs for 1000 steps with 2000 atoms

Performance: 2.172 ns/day, 11.051 hours/ns, 25.135 timesteps/s
70.3% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 39.637     | 39.637     | 39.637     |   0.0 | 99.63
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.026638   | 0.026638   | 0.026638   |   0.0 |  0.07
Output  | 2.52e-05   | 2.52e-05   | 2.52e-05   |   0.0 |  0.00
Modify  | 0.11016    | 0.11016    | 0.11016    |   0.0 |  0.28
Other   |            | 0.01108    |            |       |  0.03

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        4119.00 ave        4119 max        4119 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:         0.00000 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:      217534.0 ave      217534 max      217534 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 217534
Ave neighs/atom = 108.76700
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 252.952954225546, Press = -1.15872550601357
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   19000   -8430.9478   -8430.9478   -8497.7775   -8497.7775    258.63795    258.63795    23437.157    23437.157    627.82678    627.82678 
   20000   -8430.5049   -8430.5049   -8496.6504   -8496.6504    255.99001    255.99001    23459.797    23459.797   -816.82796   -816.82796 
Loop time of 39.8631 on 1 procs for 1000 steps with 2000 atoms

Performance: 2.167 ns/day, 11.073 hours/ns, 25.086 timesteps/s
69.5% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 39.664     | 39.664     | 39.664     |   0.0 | 99.50
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.04615    | 0.04615    | 0.04615    |   0.0 |  0.12
Output  | 6.1e-05    | 6.1e-05    | 6.1e-05    |   0.0 |  0.00
Modify  | 0.11173    | 0.11173    | 0.11173    |   0.0 |  0.28
Other   |            | 0.04097    |            |       |  0.10

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        4119.00 ave        4119 max        4119 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:         0.00000 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:      217296.0 ave      217296 max      217296 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 217296
Ave neighs/atom = 108.64800
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 252.922988011993, Press = 0.418236062241135
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   20000   -8430.5049   -8430.5049   -8496.6504   -8496.6504    255.99001    255.99001    23459.797    23459.797   -816.82796   -816.82796 
   21000   -8434.2039   -8434.2039   -8499.3957   -8499.3957    252.29928    252.29928    23436.071    23436.071    157.72615    157.72615 
Loop time of 41.4959 on 1 procs for 1000 steps with 2000 atoms

Performance: 2.082 ns/day, 11.527 hours/ns, 24.099 timesteps/s
66.7% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 41.259     | 41.259     | 41.259     |   0.0 | 99.43
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.066524   | 0.066524   | 0.066524   |   0.0 |  0.16
Output  | 7.01e-05   | 7.01e-05   | 7.01e-05   |   0.0 |  0.00
Modify  | 0.15894    | 0.15894    | 0.15894    |   0.0 |  0.38
Other   |            | 0.01112    |            |       |  0.03

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        4119.00 ave        4119 max        4119 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:         0.00000 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:      216954.0 ave      216954 max      216954 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 216954
Ave neighs/atom = 108.47700
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 252.995257232533, Press = 2.89413577412627
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   21000   -8434.2039   -8434.2039   -8499.3957   -8499.3957    252.29928    252.29928    23436.071    23436.071    157.72615    157.72615 
   22000   -8431.3807   -8431.3807   -8496.9648   -8496.9648    253.81747    253.81747    23443.313    23443.313    281.25428    281.25428 
Loop time of 41.1141 on 1 procs for 1000 steps with 2000 atoms

Performance: 2.101 ns/day, 11.421 hours/ns, 24.323 timesteps/s
67.3% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 40.906     | 40.906     | 40.906     |   0.0 | 99.49
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.047301   | 0.047301   | 0.047301   |   0.0 |  0.12
Output  | 3.03e-05   | 3.03e-05   | 3.03e-05   |   0.0 |  0.00
Modify  | 0.12968    | 0.12968    | 0.12968    |   0.0 |  0.32
Other   |            | 0.03098    |            |       |  0.08

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        4119.00 ave        4119 max        4119 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:         0.00000 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:      217448.0 ave      217448 max      217448 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 217448
Ave neighs/atom = 108.72400
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 253.028202371924, Press = -0.717223540408249
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   22000   -8431.3807   -8431.3807   -8496.9648   -8496.9648    253.81747    253.81747    23443.313    23443.313    281.25428    281.25428 
   23000   -8432.8213   -8432.8213   -8497.0014   -8497.0014    248.38372    248.38372     23452.64     23452.64   -494.70078   -494.70078 
Loop time of 39.3629 on 1 procs for 1000 steps with 2000 atoms

Performance: 2.195 ns/day, 10.934 hours/ns, 25.405 timesteps/s
71.1% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 39.178     | 39.178     | 39.178     |   0.0 | 99.53
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.042429   | 0.042429   | 0.042429   |   0.0 |  0.11
Output  | 2.52e-05   | 2.52e-05   | 2.52e-05   |   0.0 |  0.00
Modify  | 0.13151    | 0.13151    | 0.13151    |   0.0 |  0.33
Other   |            | 0.01108    |            |       |  0.03

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        4119.00 ave        4119 max        4119 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:         0.00000 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:      217210.0 ave      217210 max      217210 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 217210
Ave neighs/atom = 108.60500
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 253.110857152629, Press = 1.18032200364643
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   23000   -8432.8213   -8432.8213   -8497.0014   -8497.0014    248.38372    248.38372     23452.64     23452.64   -494.70078   -494.70078 
   24000   -8431.6471   -8431.6471   -8498.4279   -8498.4279    258.44862    258.44862    23436.869    23436.869    480.00661    480.00661 
Loop time of 41.192 on 1 procs for 1000 steps with 2000 atoms

Performance: 2.097 ns/day, 11.442 hours/ns, 24.277 timesteps/s
68.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 40.954     | 40.954     | 40.954     |   0.0 | 99.42
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.046267   | 0.046267   | 0.046267   |   0.0 |  0.11
Output  | 3.19e-05   | 3.19e-05   | 3.19e-05   |   0.0 |  0.00
Modify  | 0.16029    | 0.16029    | 0.16029    |   0.0 |  0.39
Other   |            | 0.03127    |            |       |  0.08

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        4119.00 ave        4119 max        4119 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:         0.00000 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:      217100.0 ave      217100 max      217100 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 217100
Ave neighs/atom = 108.55000
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 253.112937779538, Press = 1.29919861027873
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   24000   -8431.6471   -8431.6471   -8498.4279   -8498.4279    258.44862    258.44862    23436.869    23436.869    480.00661    480.00661 
   25000   -8434.4465   -8434.4465   -8498.4812   -8498.4812    247.82121    247.82121    23430.837    23430.837    724.28439    724.28439 
Loop time of 39.5301 on 1 procs for 1000 steps with 2000 atoms

Performance: 2.186 ns/day, 10.981 hours/ns, 25.297 timesteps/s
70.6% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 39.379     | 39.379     | 39.379     |   0.0 | 99.62
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.02683    | 0.02683    | 0.02683    |   0.0 |  0.07
Output  | 2.47e-05   | 2.47e-05   | 2.47e-05   |   0.0 |  0.00
Modify  | 0.092921   | 0.092921   | 0.092921   |   0.0 |  0.24
Other   |            | 0.03115    |            |       |  0.08

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        4119.00 ave        4119 max        4119 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:         0.00000 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:      217534.0 ave      217534 max      217534 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 217534
Ave neighs/atom = 108.76700
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 253.114739430855, Press = -0.683962231300161
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   25000   -8434.4465   -8434.4465   -8498.4812   -8498.4812    247.82121    247.82121    23430.837    23430.837    724.28439    724.28439 
   26000   -8432.0255   -8432.0255   -8497.0419   -8497.0419    251.61987    251.61987    23487.745    23487.745   -2948.0578   -2948.0578 
Loop time of 39.8671 on 1 procs for 1000 steps with 2000 atoms

Performance: 2.167 ns/day, 11.074 hours/ns, 25.083 timesteps/s
70.5% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 39.65      | 39.65      | 39.65      |   0.0 | 99.46
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.046968   | 0.046968   | 0.046968   |   0.0 |  0.12
Output  | 2.45e-05   | 2.45e-05   | 2.45e-05   |   0.0 |  0.00
Modify  | 0.15846    | 0.15846    | 0.15846    |   0.0 |  0.40
Other   |            | 0.01152    |            |       |  0.03

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        4119.00 ave        4119 max        4119 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:         0.00000 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:      217324.0 ave      217324 max      217324 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 217324
Ave neighs/atom = 108.66200
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 253.082810036982, Press = -0.64298038309724
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   26000   -8432.0255   -8432.0255   -8497.0419   -8497.0419    251.61987    251.61987    23487.745    23487.745   -2948.0578   -2948.0578 
   27000   -8434.2031   -8434.2031   -8499.2415   -8499.2415    251.70508    251.70508    23433.971    23433.971    390.30776    390.30776 
Loop time of 41.2564 on 1 procs for 1000 steps with 2000 atoms

Performance: 2.094 ns/day, 11.460 hours/ns, 24.239 timesteps/s
67.4% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 41.009     | 41.009     | 41.009     |   0.0 | 99.40
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.046357   | 0.046357   | 0.046357   |   0.0 |  0.11
Output  | 3.2e-05    | 3.2e-05    | 3.2e-05    |   0.0 |  0.00
Modify  | 0.18954    | 0.18954    | 0.18954    |   0.0 |  0.46
Other   |            | 0.01105    |            |       |  0.03

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        4119.00 ave        4119 max        4119 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:         0.00000 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:      216874.0 ave      216874 max      216874 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 216874
Ave neighs/atom = 108.43700
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 253.100700007868, Press = 4.07388212802859
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   27000   -8434.2031   -8434.2031   -8499.2415   -8499.2415    251.70508    251.70508    23433.971    23433.971    390.30776    390.30776 
   28000   -8430.8722   -8430.8722   -8497.9298   -8497.9298    259.51956    259.51956    23428.023    23428.023    1318.2517    1318.2517 
Loop time of 38.3174 on 1 procs for 1000 steps with 2000 atoms

Performance: 2.255 ns/day, 10.644 hours/ns, 26.098 timesteps/s
72.5% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 38.133     | 38.133     | 38.133     |   0.0 | 99.52
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.029114   | 0.029114   | 0.029114   |   0.0 |  0.08
Output  | 3.12e-05   | 3.12e-05   | 3.12e-05   |   0.0 |  0.00
Modify  | 0.14423    | 0.14423    | 0.14423    |   0.0 |  0.38
Other   |            | 0.01112    |            |       |  0.03

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        4119.00 ave        4119 max        4119 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:         0.00000 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:      217552.0 ave      217552 max      217552 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 217552
Ave neighs/atom = 108.77600
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
jump SELF break

# Write final averaged volume to file if temperature and volume have converged; otherwise wirte a
# flag to indicate non-convergence.
variable      myStep equal step
if "${myStep} < 2000000" then "print '${V}'  file output/vol_T253.15.out"  else  "print 'not_converged'  file output/vol_T253.15.out"
print '${V}'  file output/vol_T253.15.out
23445.0037075548

print "LAMMPS calculation completed"
LAMMPS calculation completed
quit 0