# Variables that can be adjusted by kim-lammps-preprocessor to switch unit sets for
# Simulator Models
variable _u_distance equal 1.0
variable _u_energy equal 1.0
variable _u_mass equal 1.0
variable _u_time equal 1.0
variable _u_pressure equal 1.0
variable _u_temperature equal 1.0

# This line may be swapped out by kim-lammps-preprocessor if running against a Simulator
# Model whose atom_style is not 'atomic'
atom_style atomic

# 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 4.049998886883259*${_u_distance}
variable latticeconst_converted equal 4.049998886883259*1
lattice       fcc  ${latticeconst_converted}
lattice       fcc  4.04999888688326
Lattice spacing in x,y,z = 4.05 4.05 4.05
region        simbox  block 0 10 0 10 0 10 units lattice
create_box    1 simbox
Created orthogonal box = (0 0 0) to (40.5 40.5 40.5)
  1 by 1 by 1 MPI processor grid
create_atoms  1 box
Created 4000 atoms
  create_atoms CPU = 0.00049901 secs

variable mass_converted equal 26.981538*${_u_mass}
variable mass_converted equal 26.981538*1

# specify which KIM Model to use
pair_style meam/c
pair_coeff * * ./SM_811588957187_000-files/b'library-Al.meam' Al ./SM_811588957187_000-files/b'Al.meam' Al
mass          1 ${mass_converted}
mass          1 26.981538

# initial volume
variable      v equal vol      # assign formula
variable      V0 equal ${v}    # evaluate initial value
variable      V0 equal 66430.070226323    
variable      V0_metal equal ${V0}/(${_u_distance}*${_u_distance}*${_u_distance})
variable      V0_metal equal 66430.070226323/(${_u_distance}*${_u_distance}*${_u_distance})
variable      V0_metal equal 66430.070226323/(1*${_u_distance}*${_u_distance})
variable      V0_metal equal 66430.070226323/(1*1*${_u_distance})
variable      V0_metal equal 66430.070226323/(1*1*1)
variable      V0_metal_times1000 equal ${V0_metal}*1000
variable      V0_metal_times1000 equal 66430.070226323*1000

print "Initial system volume: ${V0_metal} Angstroms^3"
Initial system volume: 66430.070226323 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
  ghost atom cutoff = 6
  binsize = 3, bins = 14 14 14
  2 neighbor lists, perpetual/occasional/extra = 2 0 0
  (1) pair meam/c, perpetual
      attributes: full, newton on
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
  (2) pair meam/c, perpetual, half/full from (1)
      attributes: half, newton on
      pair build: halffull/newton
      stencil: none
      bin: none
Per MPI rank memory allocation (min/avg/max) = 13.06 | 13.06 | 13.06 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
       0   -13309.104   -13309.104    -13439.96    -13439.96       253.15       253.15     66430.07     66430.07    2104.6607    2104.6607 
    1000   -13178.448   -13178.448   -13313.821   -13313.821    261.88867    261.88867    67073.902    67073.902   -416.14017   -416.14017 
Loop time of 88.0373 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.981 ns/day, 24.455 hours/ns, 11.359 timesteps/s
34.9% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 87.514     | 87.514     | 87.514     |   0.0 | 99.41
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.16867    | 0.16867    | 0.16867    |   0.0 |  0.19
Output  | 3.8147e-05 | 3.8147e-05 | 3.8147e-05 |   0.0 |  0.00
Modify  | 0.33602    | 0.33602    | 0.33602    |   0.0 |  0.38
Other   |            | 0.01853    |            |       |  0.02

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    3813 ave 3813 max 3813 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    108000 ave 108000 max 108000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  216000 ave 216000 max 216000 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 216000
Ave neighs/atom = 54
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) = 13.07 | 13.07 | 13.07 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    1000   -13178.448   -13178.448   -13313.821   -13313.821    261.88867    261.88867    67073.902    67073.902   -416.14017   -416.14017 
    2000   -13177.608   -13177.608   -13310.288   -13310.288    256.67929    256.67929     67077.79     67077.79   -535.10772   -535.10772 
Loop time of 93.6342 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.923 ns/day, 26.010 hours/ns, 10.680 timesteps/s
34.5% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 93.115     | 93.115     | 93.115     |   0.0 | 99.45
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.069056   | 0.069056   | 0.069056   |   0.0 |  0.07
Output  | 4.5061e-05 | 4.5061e-05 | 4.5061e-05 |   0.0 |  0.00
Modify  | 0.4115     | 0.4115     | 0.4115     |   0.0 |  0.44
Other   |            | 0.03882    |            |       |  0.04

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    3977 ave 3977 max 3977 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    107942 ave 107942 max 107942 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  215884 ave 215884 max 215884 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 215884
Ave neighs/atom = 53.971
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) = 13.07 | 13.07 | 13.07 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    2000   -13177.608   -13177.608   -13310.288   -13310.288    256.67929    256.67929     67077.79     67077.79   -535.10772   -535.10772 
    3000   -13185.251   -13185.251   -13313.888   -13313.888    248.85613    248.85613    66976.511    66976.511    495.12319    495.12319 
Loop time of 94.1583 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.918 ns/day, 26.155 hours/ns, 10.620 timesteps/s
34.5% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 93.573     | 93.573     | 93.573     |   0.0 | 99.38
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.089492   | 0.089492   | 0.089492   |   0.0 |  0.10
Output  | 3.6001e-05 | 3.6001e-05 | 3.6001e-05 |   0.0 |  0.00
Modify  | 0.35702    | 0.35702    | 0.35702    |   0.0 |  0.38
Other   |            | 0.139      |            |       |  0.15

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    4016 ave 4016 max 4016 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    107898 ave 107898 max 107898 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  215796 ave 215796 max 215796 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 215796
Ave neighs/atom = 53.949
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) = 13.07 | 13.07 | 13.07 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    3000   -13185.251   -13185.251   -13313.888   -13313.888    248.85613    248.85613    66976.511    66976.511    495.12319    495.12319 
    4000   -13180.255   -13180.255    -13311.82    -13311.82    254.52156    254.52156    67004.928    67004.928    281.16247    281.16247 
Loop time of 91.5992 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.943 ns/day, 25.444 hours/ns, 10.917 timesteps/s
35.5% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 91.028     | 91.028     | 91.028     |   0.0 | 99.38
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.04967    | 0.04967    | 0.04967    |   0.0 |  0.05
Output  | 4.3869e-05 | 4.3869e-05 | 4.3869e-05 |   0.0 |  0.00
Modify  | 0.44206    | 0.44206    | 0.44206    |   0.0 |  0.48
Other   |            | 0.07914    |            |       |  0.09

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    4006 ave 4006 max 4006 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    107922 ave 107922 max 107922 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  215844 ave 215844 max 215844 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 215844
Ave neighs/atom = 53.961
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) = 13.07 | 13.07 | 13.07 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    4000   -13180.255   -13180.255    -13311.82    -13311.82    254.52156    254.52156    67004.928    67004.928    281.16247    281.16247 
    5000   -13178.792   -13178.792   -13310.448   -13310.448    254.69819    254.69819    67098.829    67098.829    -714.0503    -714.0503 
Loop time of 91.6294 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.943 ns/day, 25.453 hours/ns, 10.914 timesteps/s
35.3% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 91.086     | 91.086     | 91.086     |   0.0 | 99.41
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.14777    | 0.14777    | 0.14777    |   0.0 |  0.16
Output  | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 |   0.0 |  0.00
Modify  | 0.35656    | 0.35656    | 0.35656    |   0.0 |  0.39
Other   |            | 0.03869    |            |       |  0.04

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    4013 ave 4013 max 4013 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    107928 ave 107928 max 107928 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  215856 ave 215856 max 215856 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 215856
Ave neighs/atom = 53.964
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 = 254.277314658063, Press = 99.5842103806144
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 13.07 | 13.07 | 13.07 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    5000   -13178.792   -13178.792   -13310.448   -13310.448    254.69819    254.69819    67098.829    67098.829    -714.0503    -714.0503 
    6000   -13184.061   -13184.061   -13314.307   -13314.307    251.96887    251.96887     67010.95     67010.95    138.64397    138.64397 
Loop time of 90.0272 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.960 ns/day, 25.008 hours/ns, 11.108 timesteps/s
36.1% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 89.071     | 89.071     | 89.071     |   0.0 | 98.94
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.21115    | 0.21115    | 0.21115    |   0.0 |  0.23
Output  | 3.7909e-05 | 3.7909e-05 | 3.7909e-05 |   0.0 |  0.00
Modify  | 0.70562    | 0.70562    | 0.70562    |   0.0 |  0.78
Other   |            | 0.0389     |            |       |  0.04

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    4006 ave 4006 max 4006 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    107918 ave 107918 max 107918 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  215836 ave 215836 max 215836 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 215836
Ave neighs/atom = 53.959
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 = 253.45455380278, Press = -29.5596046924733
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 13.07 | 13.07 | 13.07 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    6000   -13184.061   -13184.061   -13314.307   -13314.307    251.96887    251.96887     67010.95     67010.95    138.64397    138.64397 
    7000   -13180.378   -13180.378    -13311.69    -13311.69    254.03171    254.03171     66907.45     66907.45    1467.1856    1467.1856 
Loop time of 90.5466 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.954 ns/day, 25.152 hours/ns, 11.044 timesteps/s
35.8% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 89.942     | 89.942     | 89.942     |   0.0 | 99.33
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.11922    | 0.11922    | 0.11922    |   0.0 |  0.13
Output  | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 |   0.0 |  0.00
Modify  | 0.46612    | 0.46612    | 0.46612    |   0.0 |  0.51
Other   |            | 0.01883    |            |       |  0.02

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    3970 ave 3970 max 3970 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    107929 ave 107929 max 107929 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  215858 ave 215858 max 215858 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 215858
Ave neighs/atom = 53.9645
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 = 253.421829229818, Press = 12.6733603076509
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 13.07 | 13.07 | 13.07 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    7000   -13180.378   -13180.378    -13311.69    -13311.69    254.03171    254.03171     66907.45     66907.45    1467.1856    1467.1856 
    8000   -13179.705   -13179.705   -13309.564   -13309.564    251.22173    251.22173    67060.913    67060.913   -318.73466   -318.73466 
Loop time of 91.7799 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.941 ns/day, 25.494 hours/ns, 10.896 timesteps/s
35.3% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 91.19      | 91.19      | 91.19      |   0.0 | 99.36
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.07011    | 0.07011    | 0.07011    |   0.0 |  0.08
Output  | 4.1962e-05 | 4.1962e-05 | 4.1962e-05 |   0.0 |  0.00
Modify  | 0.44118    | 0.44118    | 0.44118    |   0.0 |  0.48
Other   |            | 0.07903    |            |       |  0.09

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    4071 ave 4071 max 4071 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    107938 ave 107938 max 107938 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  215876 ave 215876 max 215876 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 215876
Ave neighs/atom = 53.969
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 = 253.378108256829, Press = 7.22613455111944
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 13.07 | 13.07 | 13.07 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    8000   -13179.705   -13179.705   -13309.564   -13309.564    251.22173    251.22173    67060.913    67060.913   -318.73466   -318.73466 
    9000   -13182.571   -13182.571   -13311.702   -13311.702    249.81397    249.81397    67050.826    67050.826   -241.85876   -241.85876 
Loop time of 88.317 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.978 ns/day, 24.533 hours/ns, 11.323 timesteps/s
36.5% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 87.697     | 87.697     | 87.697     |   0.0 | 99.30
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.10903    | 0.10903    | 0.10903    |   0.0 |  0.12
Output  | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 |   0.0 |  0.00
Modify  | 0.4319     | 0.4319     | 0.4319     |   0.0 |  0.49
Other   |            | 0.079      |            |       |  0.09

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    4009 ave 4009 max 4009 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    107926 ave 107926 max 107926 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  215852 ave 215852 max 215852 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 215852
Ave neighs/atom = 53.963
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 = 253.321312962851, Press = -1.07409173508092
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 13.07 | 13.07 | 13.07 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    9000   -13182.571   -13182.571   -13311.702   -13311.702    249.81397    249.81397    67050.826    67050.826   -241.85876   -241.85876 
   10000   -13182.558   -13182.558   -13312.557   -13312.557    251.49093    251.49093    66969.746    66969.746    627.43225    627.43225 
Loop time of 87.4975 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.987 ns/day, 24.305 hours/ns, 11.429 timesteps/s
37.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 86.929     | 86.929     | 86.929     |   0.0 | 99.35
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.029044   | 0.029044   | 0.029044   |   0.0 |  0.03
Output  | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 |   0.0 |  0.00
Modify  | 0.52094    | 0.52094    | 0.52094    |   0.0 |  0.60
Other   |            | 0.01871    |            |       |  0.02

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    3983 ave 3983 max 3983 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    107906 ave 107906 max 107906 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  215812 ave 215812 max 215812 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 215812
Ave neighs/atom = 53.953
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 = 253.210705617427, Press = 0.804207772533138
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 13.07 | 13.07 | 13.07 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   10000   -13182.558   -13182.558   -13312.557   -13312.557    251.49093    251.49093    66969.746    66969.746    627.43225    627.43225 
   11000   -13181.097   -13181.097   -13312.489   -13312.489    254.18672    254.18672    67024.265    67024.265    48.070145    48.070145 
Loop time of 86.1746 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.003 ns/day, 23.937 hours/ns, 11.604 timesteps/s
37.5% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 85.504     | 85.504     | 85.504     |   0.0 | 99.22
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.18997    | 0.18997    | 0.18997    |   0.0 |  0.22
Output  | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 |   0.0 |  0.00
Modify  | 0.42171    | 0.42171    | 0.42171    |   0.0 |  0.49
Other   |            | 0.05895    |            |       |  0.07

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    4037 ave 4037 max 4037 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    107911 ave 107911 max 107911 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  215822 ave 215822 max 215822 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 215822
Ave neighs/atom = 53.9555
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 = 252.861925961716, Press = 6.7439370931166
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 13.07 | 13.07 | 13.07 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   11000   -13181.097   -13181.097   -13312.489   -13312.489    254.18672    254.18672    67024.265    67024.265    48.070145    48.070145 
   12000    -13183.33    -13183.33   -13311.852   -13311.852    248.63572    248.63572     67149.52     67149.52   -1398.1852   -1398.1852 
Loop time of 89.1743 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.969 ns/day, 24.771 hours/ns, 11.214 timesteps/s
36.3% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 88.574     | 88.574     | 88.574     |   0.0 | 99.33
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.11962    | 0.11962    | 0.11962    |   0.0 |  0.13
Output  | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 |   0.0 |  0.00
Modify  | 0.42202    | 0.42202    | 0.42202    |   0.0 |  0.47
Other   |            | 0.05884    |            |       |  0.07

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    4009 ave 4009 max 4009 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    107923 ave 107923 max 107923 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  215846 ave 215846 max 215846 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 215846
Ave neighs/atom = 53.9615
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 = 252.839801406757, Press = -0.974261858866155
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 13.07 | 13.07 | 13.07 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   12000    -13183.33    -13183.33   -13311.852   -13311.852    248.63572    248.63572     67149.52     67149.52   -1398.1852   -1398.1852 
   13000   -13179.381   -13179.381   -13312.176   -13312.176    256.90046    256.90046    67001.015    67001.015    380.60639    380.60639 
Loop time of 89.5251 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.965 ns/day, 24.868 hours/ns, 11.170 timesteps/s
36.4% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 88.896     | 88.896     | 88.896     |   0.0 | 99.30
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.04889    | 0.04889    | 0.04889    |   0.0 |  0.05
Output  | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 |   0.0 |  0.00
Modify  | 0.50127    | 0.50127    | 0.50127    |   0.0 |  0.56
Other   |            | 0.07882    |            |       |  0.09

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    3987 ave 3987 max 3987 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    107908 ave 107908 max 107908 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  215816 ave 215816 max 215816 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 215816
Ave neighs/atom = 53.954
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 = 252.822332805848, Press = -1.30036249430435
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 13.07 | 13.07 | 13.07 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   13000   -13179.381   -13179.381   -13312.176   -13312.176    256.90046    256.90046    67001.015    67001.015    380.60639    380.60639 
   14000   -13175.706   -13175.706   -13310.767   -13310.767    261.28616    261.28616    67017.528    67017.528    166.41257    166.41257 
Loop time of 87.8568 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.983 ns/day, 24.405 hours/ns, 11.382 timesteps/s
36.8% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 87.436     | 87.436     | 87.436     |   0.0 | 99.52
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.030101   | 0.030101   | 0.030101   |   0.0 |  0.03
Output  | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 |   0.0 |  0.00
Modify  | 0.37147    | 0.37147    | 0.37147    |   0.0 |  0.42
Other   |            | 0.01893    |            |       |  0.02

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    4058 ave 4058 max 4058 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    107922 ave 107922 max 107922 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  215844 ave 215844 max 215844 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 215844
Ave neighs/atom = 53.961
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 = 252.842286113603, Press = 1.98994822142608
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 13.07 | 13.07 | 13.07 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   14000   -13175.706   -13175.706   -13310.767   -13310.767    261.28616    261.28616    67017.528    67017.528    166.41257    166.41257 
   15000   -13181.757   -13181.757   -13313.601   -13313.601    255.06044    255.06044    67057.795    67057.795   -392.88669   -392.88669 
Loop time of 88.9158 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.972 ns/day, 24.699 hours/ns, 11.247 timesteps/s
36.4% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 88.344     | 88.344     | 88.344     |   0.0 | 99.36
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.048863   | 0.048863   | 0.048863   |   0.0 |  0.05
Output  | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 |   0.0 |  0.00
Modify  | 0.40417    | 0.40417    | 0.40417    |   0.0 |  0.45
Other   |            | 0.1191     |            |       |  0.13

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    3961 ave 3961 max 3961 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    107922 ave 107922 max 107922 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  215844 ave 215844 max 215844 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 215844
Ave neighs/atom = 53.961
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 = 253.00009033522, Press = 1.01757473938417
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 13.07 | 13.07 | 13.07 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   15000   -13181.757   -13181.757   -13313.601   -13313.601    255.06044    255.06044    67057.795    67057.795   -392.88669   -392.88669 
   16000   -13180.262   -13180.262   -13311.357   -13311.357    253.61165    253.61165    67039.697    67039.697   -137.69453   -137.69453 
Loop time of 87.8711 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.983 ns/day, 24.409 hours/ns, 11.380 timesteps/s
36.7% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 87.363     | 87.363     | 87.363     |   0.0 | 99.42
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.12954    | 0.12954    | 0.12954    |   0.0 |  0.15
Output  | 4.0054e-05 | 4.0054e-05 | 4.0054e-05 |   0.0 |  0.00
Modify  | 0.3603     | 0.3603     | 0.3603     |   0.0 |  0.41
Other   |            | 0.01862    |            |       |  0.02

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    3999 ave 3999 max 3999 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    107939 ave 107939 max 107939 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  215878 ave 215878 max 215878 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 215878
Ave neighs/atom = 53.9695
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 = 253.158336382883, Press = -1.20821688230834
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 13.07 | 13.07 | 13.07 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   16000   -13180.262   -13180.262   -13311.357   -13311.357    253.61165    253.61165    67039.697    67039.697   -137.69453   -137.69453 
   17000   -13177.715   -13177.715   -13310.588   -13310.588    257.05098    257.05098    66936.744    66936.744    1149.3871    1149.3871 
Loop time of 86.0917 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.004 ns/day, 23.914 hours/ns, 11.616 timesteps/s
37.6% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 85.582     | 85.582     | 85.582     |   0.0 | 99.41
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.10955    | 0.10955    | 0.10955    |   0.0 |  0.13
Output  | 3.9101e-05 | 3.9101e-05 | 3.9101e-05 |   0.0 |  0.00
Modify  | 0.34121    | 0.34121    | 0.34121    |   0.0 |  0.40
Other   |            | 0.059      |            |       |  0.07

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    4016 ave 4016 max 4016 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    107908 ave 107908 max 107908 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  215816 ave 215816 max 215816 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 215816
Ave neighs/atom = 53.954
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 = 253.19682281657, Press = 0.667690453440941
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 13.07 | 13.07 | 13.07 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   17000   -13177.715   -13177.715   -13310.588   -13310.588    257.05098    257.05098    66936.744    66936.744    1149.3871    1149.3871 
   18000   -13181.325   -13181.325   -13311.946   -13311.946    252.69418    252.69418    67052.512    67052.512   -221.63843   -221.63843 
Loop time of 80.6988 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.071 ns/day, 22.416 hours/ns, 12.392 timesteps/s
40.2% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 80.188     | 80.188     | 80.188     |   0.0 | 99.37
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.028971   | 0.028971   | 0.028971   |   0.0 |  0.04
Output  | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 |   0.0 |  0.00
Modify  | 0.46297    | 0.46297    | 0.46297    |   0.0 |  0.57
Other   |            | 0.01885    |            |       |  0.02

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    3978 ave 3978 max 3978 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    107923 ave 107923 max 107923 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  215846 ave 215846 max 215846 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 215846
Ave neighs/atom = 53.9615
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 = 253.211972260624, Press = 2.95296633925981
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 13.07 | 13.07 | 13.07 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   18000   -13181.325   -13181.325   -13311.946   -13311.946    252.69418    252.69418    67052.512    67052.512   -221.63843   -221.63843 
   19000   -13179.604   -13179.604   -13310.713   -13310.713    253.63861    253.63861    67096.692    67096.692   -691.37857   -691.37857 
Loop time of 78.9217 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.095 ns/day, 21.923 hours/ns, 12.671 timesteps/s
41.1% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 78.472     | 78.472     | 78.472     |   0.0 | 99.43
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.06898    | 0.06898    | 0.06898    |   0.0 |  0.09
Output  | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 |   0.0 |  0.00
Modify  | 0.3621     | 0.3621     | 0.3621     |   0.0 |  0.46
Other   |            | 0.01895    |            |       |  0.02

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    4001 ave 4001 max 4001 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    107924 ave 107924 max 107924 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  215848 ave 215848 max 215848 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 215848
Ave neighs/atom = 53.962
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 = 253.198416380361, Press = -0.66509194377723
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 13.07 | 13.07 | 13.07 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   19000   -13179.604   -13179.604   -13310.713   -13310.713    253.63861    253.63861    67096.692    67096.692   -691.37857   -691.37857 
   20000   -13183.967   -13183.967   -13312.408   -13312.408    248.47823    248.47823    66979.922    66979.922    560.60316    560.60316 
Loop time of 79.6919 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.084 ns/day, 22.137 hours/ns, 12.548 timesteps/s
40.6% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 79.23      | 79.23      | 79.23      |   0.0 | 99.42
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.05027    | 0.05027    | 0.05027    |   0.0 |  0.06
Output  | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 |   0.0 |  0.00
Modify  | 0.38206    | 0.38206    | 0.38206    |   0.0 |  0.48
Other   |            | 0.02906    |            |       |  0.04

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    3990 ave 3990 max 3990 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    107929 ave 107929 max 107929 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  215858 ave 215858 max 215858 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 215858
Ave neighs/atom = 53.9645
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 = 253.039784304937, Press = -0.384143513557118
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 13.07 | 13.07 | 13.07 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   20000   -13183.967   -13183.967   -13312.408   -13312.408    248.47823    248.47823    66979.922    66979.922    560.60316    560.60316 
   21000   -13180.637   -13180.637   -13311.605   -13311.605     253.3663     253.3663    67013.149    67013.149      203.188      203.188 
Loop time of 81.3322 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.062 ns/day, 22.592 hours/ns, 12.295 timesteps/s
40.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 80.738     | 80.738     | 80.738     |   0.0 | 99.27
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.066296   | 0.066296   | 0.066296   |   0.0 |  0.08
Output  | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 |   0.0 |  0.00
Modify  | 0.40917    | 0.40917    | 0.40917    |   0.0 |  0.50
Other   |            | 0.1185     |            |       |  0.15

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    3994 ave 3994 max 3994 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    107936 ave 107936 max 107936 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  215872 ave 215872 max 215872 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 215872
Ave neighs/atom = 53.968
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 = 253.131580705924, Press = 1.32057759192405
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 13.07 | 13.07 | 13.07 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   21000   -13180.637   -13180.637   -13311.605   -13311.605     253.3663     253.3663    67013.149    67013.149      203.188      203.188 
   22000   -13178.484   -13178.484   -13310.947   -13310.947    256.25914    256.25914    67088.514    67088.514   -612.57451   -612.57451 
Loop time of 77.7363 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.111 ns/day, 21.593 hours/ns, 12.864 timesteps/s
41.8% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 77.207     | 77.207     | 77.207     |   0.0 | 99.32
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.12968    | 0.12968    | 0.12968    |   0.0 |  0.17
Output  | 4.9114e-05 | 4.9114e-05 | 4.9114e-05 |   0.0 |  0.00
Modify  | 0.36066    | 0.36066    | 0.36066    |   0.0 |  0.46
Other   |            | 0.03871    |            |       |  0.05

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    4023 ave 4023 max 4023 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    107923 ave 107923 max 107923 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  215846 ave 215846 max 215846 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 215846
Ave neighs/atom = 53.9615
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 = 253.18601399423, Press = 0.391242783399475
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 13.07 | 13.07 | 13.07 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   22000   -13178.484   -13178.484   -13310.947   -13310.947    256.25914    256.25914    67088.514    67088.514   -612.57451   -612.57451 
   23000   -13180.702   -13180.702   -13312.214   -13312.214    254.42023    254.42023     67016.09     67016.09    105.33623    105.33623 
Loop time of 82.0638 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.053 ns/day, 22.796 hours/ns, 12.186 timesteps/s
39.6% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 81.564     | 81.564     | 81.564     |   0.0 | 99.39
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.10933    | 0.10933    | 0.10933    |   0.0 |  0.13
Output  | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 |   0.0 |  0.00
Modify  | 0.35206    | 0.35206    | 0.35206    |   0.0 |  0.43
Other   |            | 0.0388     |            |       |  0.05

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    3973 ave 3973 max 3973 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    107905 ave 107905 max 107905 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  215810 ave 215810 max 215810 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 215810
Ave neighs/atom = 53.9525
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 = 253.202367577138, Press = -1.15192942116305
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 13.07 | 13.07 | 13.07 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   23000   -13180.702   -13180.702   -13312.214   -13312.214    254.42023    254.42023     67016.09     67016.09    105.33623    105.33623 
   24000   -13185.838   -13185.838   -13314.698   -13314.698    249.28835    249.28835    66906.593    66906.593     1282.512     1282.512 
Loop time of 82.0424 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.053 ns/day, 22.790 hours/ns, 12.189 timesteps/s
39.7% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 81.541     | 81.541     | 81.541     |   0.0 | 99.39
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.030051   | 0.030051   | 0.030051   |   0.0 |  0.04
Output  | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 |   0.0 |  0.00
Modify  | 0.43289    | 0.43289    | 0.43289    |   0.0 |  0.53
Other   |            | 0.03891    |            |       |  0.05

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    4036 ave 4036 max 4036 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    107927 ave 107927 max 107927 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  215854 ave 215854 max 215854 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 215854
Ave neighs/atom = 53.9635
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 = 253.14782757444, Press = 1.61243662632027
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 13.07 | 13.07 | 13.07 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   24000   -13185.838   -13185.838   -13314.698   -13314.698    249.28835    249.28835    66906.593    66906.593     1282.512     1282.512 
   25000   -13180.844   -13180.844   -13310.999   -13310.999    251.79229    251.79229    67098.576    67098.576   -794.87399   -794.87399 
Loop time of 81.8674 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.055 ns/day, 22.741 hours/ns, 12.215 timesteps/s
39.8% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 81.315     | 81.315     | 81.315     |   0.0 | 99.33
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.08957    | 0.08957    | 0.08957    |   0.0 |  0.11
Output  | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 |   0.0 |  0.00
Modify  | 0.40368    | 0.40368    | 0.40368    |   0.0 |  0.49
Other   |            | 0.05915    |            |       |  0.07

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    4009 ave 4009 max 4009 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    107932 ave 107932 max 107932 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  215864 ave 215864 max 215864 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 215864
Ave neighs/atom = 53.966
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 = 253.113697091592, Press = 1.38673180887337
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 13.07 | 13.07 | 13.07 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   25000   -13180.844   -13180.844   -13310.999   -13310.999    251.79229    251.79229    67098.576    67098.576   -794.87399   -794.87399 
   26000   -13177.725   -13177.725    -13309.55    -13309.55     255.0249     255.0249    67054.095    67054.095   -106.45034   -106.45034 
Loop time of 80.0916 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.079 ns/day, 22.248 hours/ns, 12.486 timesteps/s
40.3% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 79.53      | 79.53      | 79.53      |   0.0 | 99.30
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.059377   | 0.059377   | 0.059377   |   0.0 |  0.07
Output  | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 |   0.0 |  0.00
Modify  | 0.46297    | 0.46297    | 0.46297    |   0.0 |  0.58
Other   |            | 0.03882    |            |       |  0.05

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    3984 ave 3984 max 3984 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    107890 ave 107890 max 107890 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  215780 ave 215780 max 215780 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 215780
Ave neighs/atom = 53.945
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 = 253.115311777214, Press = -0.308294497455958
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 13.07 | 13.07 | 13.07 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   26000   -13177.725   -13177.725    -13309.55    -13309.55     255.0249     255.0249    67054.095    67054.095   -106.45034   -106.45034 
   27000    -13180.89    -13180.89   -13311.175   -13311.175    252.04493    252.04493    66994.391    66994.391    439.35002    439.35002 
Loop time of 81.026 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.066 ns/day, 22.507 hours/ns, 12.342 timesteps/s
39.9% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 80.366     | 80.366     | 80.366     |   0.0 | 99.19
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.029311   | 0.029311   | 0.029311   |   0.0 |  0.04
Output  | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 |   0.0 |  0.00
Modify  | 0.55135    | 0.55135    | 0.55135    |   0.0 |  0.68
Other   |            | 0.07921    |            |       |  0.10

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    4042 ave 4042 max 4042 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    107920 ave 107920 max 107920 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  215840 ave 215840 max 215840 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 215840
Ave neighs/atom = 53.96
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 = 253.149486960881, Press = 0.224113827787745
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 13.07 | 13.07 | 13.07 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   27000    -13180.89    -13180.89   -13311.175   -13311.175    252.04493    252.04493    66994.391    66994.391    439.35002    439.35002 
   28000   -13181.004   -13181.004    -13312.19    -13312.19    253.78776    253.78776    67035.826    67035.826   -34.917802   -34.917802 
Loop time of 79.3262 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.089 ns/day, 22.035 hours/ns, 12.606 timesteps/s
40.8% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 78.976     | 78.976     | 78.976     |   0.0 | 99.56
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.029143   | 0.029143   | 0.029143   |   0.0 |  0.04
Output  | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 |   0.0 |  0.00
Modify  | 0.28222    | 0.28222    | 0.28222    |   0.0 |  0.36
Other   |            | 0.03879    |            |       |  0.05

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    4003 ave 4003 max 4003 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    107932 ave 107932 max 107932 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  215864 ave 215864 max 215864 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 215864
Ave neighs/atom = 53.966
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 = 253.23063503645, Press = 0.799680558861901
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 13.07 | 13.07 | 13.07 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   28000   -13181.004   -13181.004    -13312.19    -13312.19    253.78776    253.78776    67035.826    67035.826   -34.917802   -34.917802 
   29000   -13181.332   -13181.332   -13311.286   -13311.286    251.40478    251.40478    67092.274    67092.274    -663.1254    -663.1254 
Loop time of 74.8678 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.154 ns/day, 20.797 hours/ns, 13.357 timesteps/s
43.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 74.409     | 74.409     | 74.409     |   0.0 | 99.39
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.089082   | 0.089082   | 0.089082   |   0.0 |  0.12
Output  | 5.9128e-05 | 5.9128e-05 | 5.9128e-05 |   0.0 |  0.00
Modify  | 0.35045    | 0.35045    | 0.35045    |   0.0 |  0.47
Other   |            | 0.01878    |            |       |  0.03

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    3969 ave 3969 max 3969 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    107926 ave 107926 max 107926 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  215852 ave 215852 max 215852 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 215852
Ave neighs/atom = 53.963
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
67029.3721433972

print "LAMMPS calculation completed"
LAMMPS calculation completed
quit 0