# 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 2.863645769655704*${_u_distance}
variable latticeconst_converted equal 2.863645769655704*1
lattice       bcc  ${latticeconst_converted}
lattice       bcc  2.8636457696557
Lattice spacing in x,y,z = 2.8636458 2.8636458 2.8636458
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 (28.636458 28.636458 28.636458)
  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_KimJungLee_2009_FeTiC__MO_110119204723_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 23483.2329031257    
variable      V0_metal equal ${V0}/(${_u_distance}*${_u_distance}*${_u_distance})
variable      V0_metal equal 23483.2329031257/(${_u_distance}*${_u_distance}*${_u_distance})
variable      V0_metal equal 23483.2329031257/(1*${_u_distance}*${_u_distance})
variable      V0_metal equal 23483.2329031257/(1*1*${_u_distance})
variable      V0_metal equal 23483.2329031257/(1*1*1)
variable      V0_metal_times1000 equal ${V0_metal}*1000
variable      V0_metal_times1000 equal 23483.2329031257*1000

print "Initial system volume: ${V0_metal} Angstroms^3"
Initial system volume: 23483.2329031257 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 273.15*${_u_temperature}
variable temp_converted equal 273.15*1
variable Tdamp_converted equal 0.1*${_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 273.15 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 273.15 ${temp_converted} ${Tdamp_converted}               iso ${press_converted} ${press_converted} ${Pdamp_converted}
fix           ensemble all npt temp 273.15 273.15 ${Tdamp_converted}               iso ${press_converted} ${press_converted} ${Pdamp_converted}
fix           ensemble all npt temp 273.15 273.15 0.1               iso ${press_converted} ${press_converted} ${Pdamp_converted}
fix           ensemble all npt temp 273.15 273.15 0.1               iso 0 ${press_converted} ${Pdamp_converted}
fix           ensemble all npt temp 273.15 273.15 0.1               iso 0 0 ${Pdamp_converted}
fix           ensemble all npt temp 273.15 273.15 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  "273.15 - 0.2"
variable      T_up  equal  "273.15 + 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 = 6.8
  ghost atom cutoff = 6.8
  binsize = 3.4, bins = 9 9 9
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 6.8
      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   -8509.8399   -8509.8399   -8580.4194   -8580.4194       273.15       273.15    23483.233    23483.233    3210.2702    3210.2702 
    1000   -8436.3395   -8436.3395   -8504.0388   -8504.0388     262.0035     262.0035    23734.657    23734.657     -1570.33     -1570.33 
Loop time of 117.448 on 1 procs for 1000 steps with 2000 atoms

Performance: 0.736 ns/day, 32.625 hours/ns, 8.514 timesteps/s
64.3% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 117.28     | 117.28     | 117.28     |   0.0 | 99.85
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.035468   | 0.035468   | 0.035468   |   0.0 |  0.03
Output  | 4.68e-05   | 4.68e-05   | 4.68e-05   |   0.0 |  0.00
Modify  | 0.1239     | 0.1239     | 0.1239     |   0.0 |  0.11
Other   |            | 0.01091    |            |       |  0.01

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   -8436.3395   -8436.3395   -8504.0388   -8504.0388     262.0035     262.0035    23734.657    23734.657     -1570.33     -1570.33 
    2000   -8436.5125   -8436.5125   -8505.6925   -8505.6925     267.7336     267.7336    23709.968    23709.968   -26.537023   -26.537023 
Loop time of 123.605 on 1 procs for 1000 steps with 2000 atoms

Performance: 0.699 ns/day, 34.335 hours/ns, 8.090 timesteps/s
61.8% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 123.35     | 123.35     | 123.35     |   0.0 | 99.80
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.066133   | 0.066133   | 0.066133   |   0.0 |  0.05
Output  | 3.58e-05   | 3.58e-05   | 3.58e-05   |   0.0 |  0.00
Modify  | 0.17434    | 0.17434    | 0.17434    |   0.0 |  0.14
Other   |            | 0.01086    |            |       |  0.01

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:      224234.0 ave      224234 max      224234 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 224234
Ave neighs/atom = 112.11700
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   -8436.5125   -8436.5125   -8505.6925   -8505.6925     267.7336     267.7336    23709.968    23709.968   -26.537023   -26.537023 
    3000   -8437.8435   -8437.8435   -8506.7126   -8506.7126    266.53082    266.53082    23700.482    23700.482    491.85905    491.85905 
Loop time of 104.083 on 1 procs for 1000 steps with 2000 atoms

Performance: 0.830 ns/day, 28.912 hours/ns, 9.608 timesteps/s
73.6% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 103.81     | 103.81     | 103.81     |   0.0 | 99.73
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.045831   | 0.045831   | 0.045831   |   0.0 |  0.04
Output  | 4.37e-05   | 4.37e-05   | 4.37e-05   |   0.0 |  0.00
Modify  | 0.19915    | 0.19915    | 0.19915    |   0.0 |  0.19
Other   |            | 0.03094    |            |       |  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:      224214.0 ave      224214 max      224214 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 224214
Ave neighs/atom = 112.10700
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   -8437.8435   -8437.8435   -8506.7126   -8506.7126    266.53082    266.53082    23700.482    23700.482    491.85905    491.85905 
    4000   -8435.1225   -8435.1225   -8506.4717   -8506.4717    276.12887    276.12887    23721.226    23721.226   -764.60833   -764.60833 
Loop time of 102.35 on 1 procs for 1000 steps with 2000 atoms

Performance: 0.844 ns/day, 28.431 hours/ns, 9.770 timesteps/s
75.2% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 102.21     | 102.21     | 102.21     |   0.0 | 99.86
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.026355   | 0.026355   | 0.026355   |   0.0 |  0.03
Output  | 3.63e-05   | 3.63e-05   | 3.63e-05   |   0.0 |  0.00
Modify  | 0.10773    | 0.10773    | 0.10773    |   0.0 |  0.11
Other   |            | 0.01106    |            |       |  0.01

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:      224200.0 ave      224200 max      224200 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 224200
Ave neighs/atom = 112.10000
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   -8435.1225   -8435.1225   -8506.4717   -8506.4717    276.12887    276.12887    23721.226    23721.226   -764.60833   -764.60833 
    5000   -8438.4524   -8438.4524   -8506.4627   -8506.4627    263.20685    263.20685    23687.762    23687.762     1310.665     1310.665 
Loop time of 102.955 on 1 procs for 1000 steps with 2000 atoms

Performance: 0.839 ns/day, 28.599 hours/ns, 9.713 timesteps/s
74.8% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 102.83     | 102.83     | 102.83     |   0.0 | 99.87
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.025845   | 0.025845   | 0.025845   |   0.0 |  0.03
Output  | 3.01e-05   | 3.01e-05   | 3.01e-05   |   0.0 |  0.00
Modify  | 0.093418   | 0.093418   | 0.093418   |   0.0 |  0.09
Other   |            | 0.01089    |            |       |  0.01

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:      224166.0 ave      224166 max      224166 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 224166
Ave neighs/atom = 112.08300
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 = 273.103015550545, Press = -535.056816311513
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   -8438.4524   -8438.4524   -8506.4627   -8506.4627    263.20685    263.20685    23687.762    23687.762     1310.665     1310.665 
    6000   -8436.4876   -8436.4876   -8506.6798   -8506.6798    271.65091    271.65091    23718.704    23718.704   -759.72544   -759.72544 
Loop time of 102.637 on 1 procs for 1000 steps with 2000 atoms

Performance: 0.842 ns/day, 28.510 hours/ns, 9.743 timesteps/s
74.7% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 102.43     | 102.43     | 102.43     |   0.0 | 99.80
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.0258     | 0.0258     | 0.0258     |   0.0 |  0.03
Output  | 3.09e-05   | 3.09e-05   | 3.09e-05   |   0.0 |  0.00
Modify  | 0.14832    | 0.14832    | 0.14832    |   0.0 |  0.14
Other   |            | 0.03121    |            |       |  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:      224238.0 ave      224238 max      224238 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 224238
Ave neighs/atom = 112.11900
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 = 272.661945959161, Press = 3.99168313449487
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   -8436.4876   -8436.4876   -8506.6798   -8506.6798    271.65091    271.65091    23718.704    23718.704   -759.72544   -759.72544 
    7000   -8441.7438   -8441.7438   -8506.9729   -8506.9729    252.44334    252.44334    23732.222    23732.222   -1972.9527   -1972.9527 
Loop time of 101.194 on 1 procs for 1000 steps with 2000 atoms

Performance: 0.854 ns/day, 28.109 hours/ns, 9.882 timesteps/s
75.6% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 101.05     | 101.05     | 101.05     |   0.0 | 99.86
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.026142   | 0.026142   | 0.026142   |   0.0 |  0.03
Output  | 3.07e-05   | 3.07e-05   | 3.07e-05   |   0.0 |  0.00
Modify  | 0.10923    | 0.10923    | 0.10923    |   0.0 |  0.11
Other   |            | 0.01112    |            |       |  0.01

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:      224186.0 ave      224186 max      224186 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 224186
Ave neighs/atom = 112.09300
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 = 272.433353141414, Press = -37.5414529250869
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   -8441.7438   -8441.7438   -8506.9729   -8506.9729    252.44334    252.44334    23732.222    23732.222   -1972.9527   -1972.9527 
    8000   -8435.4438   -8435.4438   -8507.1041   -8507.1041    277.33281    277.33281    23667.509    23667.509    3101.1565    3101.1565 
Loop time of 97.9757 on 1 procs for 1000 steps with 2000 atoms

Performance: 0.882 ns/day, 27.215 hours/ns, 10.207 timesteps/s
78.7% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 97.849     | 97.849     | 97.849     |   0.0 | 99.87
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.025858   | 0.025858   | 0.025858   |   0.0 |  0.03
Output  | 3.74e-05   | 3.74e-05   | 3.74e-05   |   0.0 |  0.00
Modify  | 0.089838   | 0.089838   | 0.089838   |   0.0 |  0.09
Other   |            | 0.01106    |            |       |  0.01

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:      224136.0 ave      224136 max      224136 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 224136
Ave neighs/atom = 112.06800
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 = 272.157316915342, Press = -21.1435746282259
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   -8435.4438   -8435.4438   -8507.1041   -8507.1041    277.33281    277.33281    23667.509    23667.509    3101.1565    3101.1565 
    9000   -8438.2873   -8438.2873   -8508.3704   -8508.3704    271.22879    271.22879     23706.06     23706.06   -41.629895   -41.629895 
Loop time of 101.814 on 1 procs for 1000 steps with 2000 atoms

Performance: 0.849 ns/day, 28.282 hours/ns, 9.822 timesteps/s
76.1% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 101.67     | 101.67     | 101.67     |   0.0 | 99.86
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.025939   | 0.025939   | 0.025939   |   0.0 |  0.03
Output  | 3.1e-05    | 3.1e-05    | 3.1e-05    |   0.0 |  0.00
Modify  | 0.10924    | 0.10924    | 0.10924    |   0.0 |  0.11
Other   |            | 0.01089    |            |       |  0.01

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:      224170.0 ave      224170 max      224170 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 224170
Ave neighs/atom = 112.08500
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 = 271.928209207756, Press = 6.11434888612027
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   -8438.2873   -8438.2873   -8508.3704   -8508.3704    271.22879    271.22879     23706.06     23706.06   -41.629895   -41.629895 
   10000   -8434.7074   -8434.7074   -8505.9178   -8505.9178    275.59129    275.59129    23728.951    23728.951   -1203.2912   -1203.2912 
Loop time of 102.016 on 1 procs for 1000 steps with 2000 atoms

Performance: 0.847 ns/day, 28.338 hours/ns, 9.802 timesteps/s
75.1% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 101.77     | 101.77     | 101.77     |   0.0 | 99.76
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.045704   | 0.045704   | 0.045704   |   0.0 |  0.04
Output  | 2.39e-05   | 2.39e-05   | 2.39e-05   |   0.0 |  0.00
Modify  | 0.18815    | 0.18815    | 0.18815    |   0.0 |  0.18
Other   |            | 0.01076    |            |       |  0.01

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:      224178.0 ave      224178 max      224178 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 224178
Ave neighs/atom = 112.08900
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 = 272.13294536431, Press = -11.5980251047019
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   -8434.7074   -8434.7074   -8505.9178   -8505.9178    275.59129    275.59129    23728.951    23728.951   -1203.2912   -1203.2912 
   11000   -8436.8129   -8436.8129   -8508.4531   -8508.4531     277.2549     277.2549    23686.406    23686.406    1384.4139    1384.4139 
Loop time of 104.771 on 1 procs for 1000 steps with 2000 atoms

Performance: 0.825 ns/day, 29.103 hours/ns, 9.545 timesteps/s
74.4% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 104.56     | 104.56     | 104.56     |   0.0 | 99.80
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.025995   | 0.025995   | 0.025995   |   0.0 |  0.02
Output  | 2.45e-05   | 2.45e-05   | 2.45e-05   |   0.0 |  0.00
Modify  | 0.17105    | 0.17105    | 0.17105    |   0.0 |  0.16
Other   |            | 0.01093    |            |       |  0.01

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:      224166.0 ave      224166 max      224166 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 224166
Ave neighs/atom = 112.08300
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 = 272.356359532533, Press = -8.46236176630623
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   -8436.8129   -8436.8129   -8508.4531   -8508.4531     277.2549     277.2549    23686.406    23686.406    1384.4139    1384.4139 
   12000   -8437.3666   -8437.3666   -8507.0603   -8507.0603    269.72182    269.72182    23701.659    23701.659    525.59682    525.59682 
Loop time of 102.755 on 1 procs for 1000 steps with 2000 atoms

Performance: 0.841 ns/day, 28.543 hours/ns, 9.732 timesteps/s
75.2% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 102.63     | 102.63     | 102.63     |   0.0 | 99.88
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.026055   | 0.026055   | 0.026055   |   0.0 |  0.03
Output  | 3.24e-05   | 3.24e-05   | 3.24e-05   |   0.0 |  0.00
Modify  | 0.090493   | 0.090493   | 0.090493   |   0.0 |  0.09
Other   |            | 0.01085    |            |       |  0.01

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:      224146.0 ave      224146 max      224146 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 224146
Ave neighs/atom = 112.07300
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 = 272.528783421744, Press = 2.4234500205601
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   -8437.3666   -8437.3666   -8507.0603   -8507.0603    269.72182    269.72182    23701.659    23701.659    525.59682    525.59682 
   13000   -8436.3505   -8436.3505   -8505.9909   -8505.9909    269.51564    269.51564    23760.389    23760.389   -3478.5306   -3478.5306 
Loop time of 100.121 on 1 procs for 1000 steps with 2000 atoms

Performance: 0.863 ns/day, 27.811 hours/ns, 9.988 timesteps/s
76.8% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 99.975     | 99.975     | 99.975     |   0.0 | 99.85
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.025936   | 0.025936   | 0.025936   |   0.0 |  0.03
Output  | 2.43e-05   | 2.43e-05   | 2.43e-05   |   0.0 |  0.00
Modify  | 0.10876    | 0.10876    | 0.10876    |   0.0 |  0.11
Other   |            | 0.01092    |            |       |  0.01

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:      224166.0 ave      224166 max      224166 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 224166
Ave neighs/atom = 112.08300
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 = 272.509622486818, Press = -8.56836771911074
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   -8436.3505   -8436.3505   -8505.9909   -8505.9909    269.51564    269.51564    23760.389    23760.389   -3478.5306   -3478.5306 
   14000   -8434.2031   -8434.2031   -8507.6396   -8507.6396    284.20674    284.20674    23676.676    23676.676    2313.1643    2313.1643 
Loop time of 100.39 on 1 procs for 1000 steps with 2000 atoms

Performance: 0.861 ns/day, 27.886 hours/ns, 9.961 timesteps/s
76.5% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 100.23     | 100.23     | 100.23     |   0.0 | 99.84
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.045931   | 0.045931   | 0.045931   |   0.0 |  0.05
Output  | 2.87e-05   | 2.87e-05   | 2.87e-05   |   0.0 |  0.00
Modify  | 0.10837    | 0.10837    | 0.10837    |   0.0 |  0.11
Other   |            | 0.01079    |            |       |  0.01

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:      224152.0 ave      224152 max      224152 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 224152
Ave neighs/atom = 112.07600
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 = 272.559980318955, Press = -8.95058984888229
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   -8434.2031   -8434.2031   -8507.6396   -8507.6396    284.20674    284.20674    23676.676    23676.676    2313.1643    2313.1643 
   15000   -8437.7904   -8437.7904   -8508.5891   -8508.5891     273.9981     273.9981    23701.829    23701.829     221.8242     221.8242 
Loop time of 102.676 on 1 procs for 1000 steps with 2000 atoms

Performance: 0.841 ns/day, 28.521 hours/ns, 9.739 timesteps/s
74.8% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 102.5      | 102.5      | 102.5      |   0.0 | 99.83
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.035788   | 0.035788   | 0.035788   |   0.0 |  0.03
Output  | 2.42e-05   | 2.42e-05   | 2.42e-05   |   0.0 |  0.00
Modify  | 0.12468    | 0.12468    | 0.12468    |   0.0 |  0.12
Other   |            | 0.01629    |            |       |  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:      224200.0 ave      224200 max      224200 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 224200
Ave neighs/atom = 112.10000
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 = 272.69386618291, Press = 0.242034599187421
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   -8437.7904   -8437.7904   -8508.5891   -8508.5891     273.9981     273.9981    23701.829    23701.829     221.8242     221.8242 
   16000   -8436.2191   -8436.2191   -8505.1907   -8505.1907    266.92704    266.92704     23720.38     23720.38    -490.7455    -490.7455 
Loop time of 101.466 on 1 procs for 1000 steps with 2000 atoms

Performance: 0.852 ns/day, 28.185 hours/ns, 9.856 timesteps/s
75.7% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 101.28     | 101.28     | 101.28     |   0.0 | 99.82
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.025666   | 0.025666   | 0.025666   |   0.0 |  0.03
Output  | 3.02e-05   | 3.02e-05   | 3.02e-05   |   0.0 |  0.00
Modify  | 0.14765    | 0.14765    | 0.14765    |   0.0 |  0.15
Other   |            | 0.01088    |            |       |  0.01

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:      224150.0 ave      224150 max      224150 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 224150
Ave neighs/atom = 112.07500
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 = 272.89144922864, Press = -2.19878731059217
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   -8436.2191   -8436.2191   -8505.1907   -8505.1907    266.92704    266.92704     23720.38     23720.38    -490.7455    -490.7455 
   17000   -8436.8311   -8436.8311   -8506.5459   -8506.5459    269.80372    269.80372    23700.012    23700.012    796.91857    796.91857 
Loop time of 103.309 on 1 procs for 1000 steps with 2000 atoms

Performance: 0.836 ns/day, 28.697 hours/ns, 9.680 timesteps/s
74.2% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 103.14     | 103.14     | 103.14     |   0.0 | 99.84
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.026023   | 0.026023   | 0.026023   |   0.0 |  0.03
Output  | 3.27e-05   | 3.27e-05   | 3.27e-05   |   0.0 |  0.00
Modify  | 0.12847    | 0.12847    | 0.12847    |   0.0 |  0.12
Other   |            | 0.01085    |            |       |  0.01

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:      224200.0 ave      224200 max      224200 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 224200
Ave neighs/atom = 112.10000
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 = 273.024524947063, Press = -4.07226162086747
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   -8436.8311   -8436.8311   -8506.5459   -8506.5459    269.80372    269.80372    23700.012    23700.012    796.91857    796.91857 
   18000   -8431.3648   -8431.3648   -8505.3602   -8505.3602    286.36978    286.36978    23700.841    23700.841    1106.7853    1106.7853 
Loop time of 99.3017 on 1 procs for 1000 steps with 2000 atoms

Performance: 0.870 ns/day, 27.584 hours/ns, 10.070 timesteps/s
77.3% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 99.177     | 99.177     | 99.177     |   0.0 | 99.87
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.025765   | 0.025765   | 0.025765   |   0.0 |  0.03
Output  | 3.12e-05   | 3.12e-05   | 3.12e-05   |   0.0 |  0.00
Modify  | 0.088298   | 0.088298   | 0.088298   |   0.0 |  0.09
Other   |            | 0.01083    |            |       |  0.01

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:      224208.0 ave      224208 max      224208 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 224208
Ave neighs/atom = 112.10400
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 = 273.252411489539, Press = -0.860393889439375
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   -8431.3648   -8431.3648   -8505.3602   -8505.3602    286.36978    286.36978    23700.841    23700.841    1106.7853    1106.7853 
   19000   -8437.9392   -8437.9392   -8507.9144   -8507.9144    270.81125    270.81125    23736.722    23736.722   -2058.3798   -2058.3798 
Loop time of 91.4803 on 1 procs for 1000 steps with 2000 atoms

Performance: 0.944 ns/day, 25.411 hours/ns, 10.931 timesteps/s
83.5% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 91.356     | 91.356     | 91.356     |   0.0 | 99.86
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.025823   | 0.025823   | 0.025823   |   0.0 |  0.03
Output  | 3.02e-05   | 3.02e-05   | 3.02e-05   |   0.0 |  0.00
Modify  | 0.087839   | 0.087839   | 0.087839   |   0.0 |  0.10
Other   |            | 0.01092    |            |       |  0.01

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:      224178.0 ave      224178 max      224178 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 224178
Ave neighs/atom = 112.08900
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_T273.15.out"  else  "print 'not_converged'  file output/vol_T273.15.out"
print '${V}'  file output/vol_T273.15.out
23708.5167607949

print "LAMMPS calculation completed"
LAMMPS calculation completed
quit 0