# 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 4.050000071525574*${_u_distance}
variable latticeconst_converted equal 4.050000071525574*1
lattice       fcc  ${latticeconst_converted}
lattice       fcc  4.05000007152557
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 = 0.000411987 secs

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

# specify which KIM Model to use
pair_style    kim EAM_Dynamo_AngeloMoodyBaskes_1995_NiAlH__MO_418978237058_005
pair_coeff    * * 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 66430.1285195946    
variable      V0_metal equal ${V0}/(${_u_distance}*${_u_distance}*${_u_distance})
variable      V0_metal equal 66430.1285195946/(${_u_distance}*${_u_distance}*${_u_distance})
variable      V0_metal equal 66430.1285195946/(1*${_u_distance}*${_u_distance})
variable      V0_metal equal 66430.1285195946/(1*1*${_u_distance})
variable      V0_metal equal 66430.1285195946/(1*1*1)
variable      V0_metal_times1000 equal ${V0_metal}*1000
variable      V0_metal_times1000 equal 66430.1285195946*1000

print "Initial system volume: ${V0_metal} Angstroms^3"
Initial system volume: 66430.1285195946 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 333.15*${_u_temperature}
variable temp_converted equal 333.15*1
variable Tdamp_converted equal 0.1*${_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 333.15 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 333.15 ${temp_converted} ${Tdamp_converted}               iso ${press_converted} ${press_converted} ${Pdamp_converted}
fix           ensemble all npt temp 333.15 333.15 ${Tdamp_converted}               iso ${press_converted} ${press_converted} ${Pdamp_converted}
fix           ensemble all npt temp 333.15 333.15 0.1               iso ${press_converted} ${press_converted} ${Pdamp_converted}
fix           ensemble all npt temp 333.15 333.15 0.1               iso 0 ${press_converted} ${Pdamp_converted}
fix           ensemble all npt temp 333.15 333.15 0.1               iso 0 0 ${Pdamp_converted}
fix           ensemble all npt temp 333.15 333.15 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  "333.15 - 0.2"
variable      T_up  equal  "333.15 + 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 = 7.65
  ghost atom cutoff = 7.65
  binsize = 3.825, bins = 11 11 11
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 7.65
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
       0   -13267.791   -13267.791       -13440       -13440       333.15       333.15    66430.129    66430.129    2768.9145    2768.9145 
    1000   -13038.934   -13038.934    -13215.57    -13215.57    341.71408    341.71408    69842.424    69842.424   -570.12671   -570.12671 
Loop time of 37.0846 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.330 ns/day, 10.301 hours/ns, 26.965 timesteps/s
25.8% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 35.865     | 35.865     | 35.865     |   0.0 | 96.71
Neigh   | 0.33294    | 0.33294    | 0.33294    |   0.0 |  0.90
Comm    | 0.21119    | 0.21119    | 0.21119    |   0.0 |  0.57
Output  | 4.6015e-05 | 4.6015e-05 | 4.6015e-05 |   0.0 |  0.00
Modify  | 0.56482    | 0.56482    | 0.56482    |   0.0 |  1.52
Other   |            | 0.1107     |            |       |  0.30

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5841 ave 5841 max 5841 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  422310 ave 422310 max 422310 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 422310
Ave neighs/atom = 105.578
Neighbor list builds = 6
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) = 5.369 | 5.369 | 5.369 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    1000   -13038.934   -13038.934    -13215.57    -13215.57    341.71408    341.71408    69842.424    69842.424   -570.12671   -570.12671 
    2000   -13039.278   -13039.278   -13214.169   -13214.169    338.33768    338.33768    69883.309    69883.309    15.382757    15.382757 
Loop time of 38.9232 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.220 ns/day, 10.812 hours/ns, 25.692 timesteps/s
25.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 37.524     | 37.524     | 37.524     |   0.0 | 96.41
Neigh   | 0.60683    | 0.60683    | 0.60683    |   0.0 |  1.56
Comm    | 0.13104    | 0.13104    | 0.13104    |   0.0 |  0.34
Output  | 3.6955e-05 | 3.6955e-05 | 3.6955e-05 |   0.0 |  0.00
Modify  | 0.61197    | 0.61197    | 0.61197    |   0.0 |  1.57
Other   |            | 0.04922    |            |       |  0.13

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5841 ave 5841 max 5841 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  419854 ave 419854 max 419854 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 419854
Ave neighs/atom = 104.963
Neighbor list builds = 10
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) = 5.369 | 5.369 | 5.369 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    2000   -13039.278   -13039.278   -13214.169   -13214.169    338.33768    338.33768    69883.309    69883.309    15.382757    15.382757 
    3000   -13036.135   -13036.135   -13210.462   -13210.462    337.24732    337.24732    70045.898    70045.898    183.22853    183.22853 
Loop time of 38.5346 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.242 ns/day, 10.704 hours/ns, 25.951 timesteps/s
25.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 36.961     | 36.961     | 36.961     |   0.0 | 95.92
Neigh   | 0.63201    | 0.63201    | 0.63201    |   0.0 |  1.64
Comm    | 0.10098    | 0.10098    | 0.10098    |   0.0 |  0.26
Output  | 4.4107e-05 | 4.4107e-05 | 4.4107e-05 |   0.0 |  0.00
Modify  | 0.76201    | 0.76201    | 0.76201    |   0.0 |  1.98
Other   |            | 0.07899    |            |       |  0.20

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5841 ave 5841 max 5841 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  418520 ave 418520 max 418520 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 418520
Ave neighs/atom = 104.63
Neighbor list builds = 10
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) = 5.369 | 5.369 | 5.369 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    3000   -13036.135   -13036.135   -13210.462   -13210.462    337.24732    337.24732    70045.898    70045.898    183.22853    183.22853 
    4000   -13042.658   -13042.658     -13215.1     -13215.1    333.60141    333.60141    69904.635    69904.635   -152.47213   -152.47213 
Loop time of 38.3624 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.252 ns/day, 10.656 hours/ns, 26.067 timesteps/s
25.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 36.726     | 36.726     | 36.726     |   0.0 | 95.73
Neigh   | 0.72363    | 0.72363    | 0.72363    |   0.0 |  1.89
Comm    | 0.13119    | 0.13119    | 0.13119    |   0.0 |  0.34
Output  | 4.6015e-05 | 4.6015e-05 | 4.6015e-05 |   0.0 |  0.00
Modify  | 0.70236    | 0.70236    | 0.70236    |   0.0 |  1.83
Other   |            | 0.07906    |            |       |  0.21

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5841 ave 5841 max 5841 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  419496 ave 419496 max 419496 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 419496
Ave neighs/atom = 104.874
Neighbor list builds = 10
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) = 5.369 | 5.369 | 5.369 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    4000   -13042.658   -13042.658     -13215.1     -13215.1    333.60141    333.60141    69904.635    69904.635   -152.47213   -152.47213 
    5000   -13036.594   -13036.594   -13206.885   -13206.885    329.43819    329.43819    70231.629    70231.629   -699.40221   -699.40221 
Loop time of 38.2995 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.256 ns/day, 10.639 hours/ns, 26.110 timesteps/s
25.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 36.845     | 36.845     | 36.845     |   0.0 | 96.20
Neigh   | 0.57126    | 0.57126    | 0.57126    |   0.0 |  1.49
Comm    | 0.19104    | 0.19104    | 0.19104    |   0.0 |  0.50
Output  | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 |   0.0 |  0.00
Modify  | 0.64321    | 0.64321    | 0.64321    |   0.0 |  1.68
Other   |            | 0.04911    |            |       |  0.13

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5841 ave 5841 max 5841 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  418882 ave 418882 max 418882 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 418882
Ave neighs/atom = 104.721
Neighbor list builds = 10
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 = 328.624362001436, Press = 196.545997138593
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    5000   -13036.594   -13036.594   -13206.885   -13206.885    329.43819    329.43819    70231.629    70231.629   -699.40221   -699.40221 
    6000   -13041.469   -13041.469   -13212.892   -13212.892     331.6285     331.6285    69929.998    69929.998    76.948977    76.948977 
Loop time of 38.3598 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.252 ns/day, 10.655 hours/ns, 26.069 timesteps/s
25.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 36.869     | 36.869     | 36.869     |   0.0 | 96.11
Neigh   | 0.69304    | 0.69304    | 0.69304    |   0.0 |  1.81
Comm    | 0.10107    | 0.10107    | 0.10107    |   0.0 |  0.26
Output  | 4.9114e-05 | 4.9114e-05 | 4.9114e-05 |   0.0 |  0.00
Modify  | 0.64717    | 0.64717    | 0.64717    |   0.0 |  1.69
Other   |            | 0.04898    |            |       |  0.13

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5841 ave 5841 max 5841 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  420330 ave 420330 max 420330 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 420330
Ave neighs/atom = 105.082
Neighbor list builds = 10
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 = 333.273451458388, Press = 20.5245664045741
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    6000   -13041.469   -13041.469   -13212.892   -13212.892     331.6285     331.6285    69929.998    69929.998    76.948977    76.948977 
    7000    -13032.81    -13032.81   -13203.396   -13203.396    330.01101    330.01101    70083.159    70083.159     368.8575     368.8575 
Loop time of 38.0605 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.270 ns/day, 10.572 hours/ns, 26.274 timesteps/s
25.1% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 36.429     | 36.429     | 36.429     |   0.0 | 95.71
Neigh   | 0.63505    | 0.63505    | 0.63505    |   0.0 |  1.67
Comm    | 0.28144    | 0.28144    | 0.28144    |   0.0 |  0.74
Output  | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 |   0.0 |  0.00
Modify  | 0.69671    | 0.69671    | 0.69671    |   0.0 |  1.83
Other   |            | 0.01874    |            |       |  0.05

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5845 ave 5845 max 5845 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  418964 ave 418964 max 418964 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 418964
Ave neighs/atom = 104.741
Neighbor list builds = 11
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 = 333.125704282739, Press = 21.7807147255505
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    7000    -13032.81    -13032.81   -13203.396   -13203.396    330.01101    330.01101    70083.159    70083.159     368.8575     368.8575 
    8000   -13040.293   -13040.293   -13210.018   -13210.018    328.34555    328.34555    70186.714    70186.714    -1329.599    -1329.599 
Loop time of 37.6214 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.297 ns/day, 10.450 hours/ns, 26.581 timesteps/s
25.5% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 36.053     | 36.053     | 36.053     |   0.0 | 95.83
Neigh   | 0.59265    | 0.59265    | 0.59265    |   0.0 |  1.58
Comm    | 0.28142    | 0.28142    | 0.28142    |   0.0 |  0.75
Output  | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 |   0.0 |  0.00
Modify  | 0.64523    | 0.64523    | 0.64523    |   0.0 |  1.72
Other   |            | 0.04879    |            |       |  0.13

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5844 ave 5844 max 5844 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  418426 ave 418426 max 418426 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 418426
Ave neighs/atom = 104.606
Neighbor list builds = 10
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 = 333.075554367161, Press = 9.88922376483902
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    8000   -13040.293   -13040.293   -13210.018   -13210.018    328.34555    328.34555    70186.714    70186.714    -1329.599    -1329.599 
    9000    -13031.55    -13031.55   -13203.854   -13203.854    333.33321    333.33321    70065.826    70065.826    953.09503    953.09503 
Loop time of 37.2571 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.319 ns/day, 10.349 hours/ns, 26.841 timesteps/s
25.8% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 36.015     | 36.015     | 36.015     |   0.0 | 96.67
Neigh   | 0.55489    | 0.55489    | 0.55489    |   0.0 |  1.49
Comm    | 0.13106    | 0.13106    | 0.13106    |   0.0 |  0.35
Output  | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 |   0.0 |  0.00
Modify  | 0.53684    | 0.53684    | 0.53684    |   0.0 |  1.44
Other   |            | 0.01907    |            |       |  0.05

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5841 ave 5841 max 5841 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  417444 ave 417444 max 417444 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 417444
Ave neighs/atom = 104.361
Neighbor list builds = 10
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 = 333.343215603936, Press = 5.8022901500741
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    9000    -13031.55    -13031.55   -13203.854   -13203.854    333.33321    333.33321    70065.826    70065.826    953.09503    953.09503 
   10000   -13041.468   -13041.468     -13210.1     -13210.1    326.23121    326.23121     69957.78     69957.78    153.78678    153.78678 
Loop time of 37.6808 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.293 ns/day, 10.467 hours/ns, 26.539 timesteps/s
25.9% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 36.206     | 36.206     | 36.206     |   0.0 | 96.09
Neigh   | 0.75336    | 0.75336    | 0.75336    |   0.0 |  2.00
Comm    | 0.10157    | 0.10157    | 0.10157    |   0.0 |  0.27
Output  | 5.1022e-05 | 5.1022e-05 | 5.1022e-05 |   0.0 |  0.00
Modify  | 0.57064    | 0.57064    | 0.57064    |   0.0 |  1.51
Other   |            | 0.049      |            |       |  0.13

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5842 ave 5842 max 5842 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  417796 ave 417796 max 417796 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 417796
Ave neighs/atom = 104.449
Neighbor list builds = 11
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 = 333.339283330563, Press = -7.45794501989512
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   10000   -13041.468   -13041.468     -13210.1     -13210.1    326.23121    326.23121     69957.78     69957.78    153.78678    153.78678 
   11000   -13036.627   -13036.627   -13208.314   -13208.314      332.139      332.139    70114.439    70114.439   -196.30314   -196.30314 
Loop time of 37.6072 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.297 ns/day, 10.446 hours/ns, 26.591 timesteps/s
25.5% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 36.233     | 36.233     | 36.233     |   0.0 | 96.34
Neigh   | 0.58777    | 0.58777    | 0.58777    |   0.0 |  1.56
Comm    | 0.11109    | 0.11109    | 0.11109    |   0.0 |  0.30
Output  | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 |   0.0 |  0.00
Modify  | 0.57678    | 0.57678    | 0.57678    |   0.0 |  1.53
Other   |            | 0.099      |            |       |  0.26

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5842 ave 5842 max 5842 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  417862 ave 417862 max 417862 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 417862
Ave neighs/atom = 104.466
Neighbor list builds = 10
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 = 333.301690802277, Press = 0.392736164018012
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   11000   -13036.627   -13036.627   -13208.314   -13208.314      332.139      332.139    70114.439    70114.439   -196.30314   -196.30314 
   12000   -13033.665   -13033.665   -13207.431   -13207.431    336.16222    336.16222    70155.672    70155.672   -387.72097   -387.72097 
Loop time of 37.0113 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.334 ns/day, 10.281 hours/ns, 27.019 timesteps/s
25.9% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 35.643     | 35.643     | 35.643     |   0.0 | 96.30
Neigh   | 0.57035    | 0.57035    | 0.57035    |   0.0 |  1.54
Comm    | 0.17209    | 0.17209    | 0.17209    |   0.0 |  0.46
Output  | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 |   0.0 |  0.00
Modify  | 0.60725    | 0.60725    | 0.60725    |   0.0 |  1.64
Other   |            | 0.01878    |            |       |  0.05

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5842 ave 5842 max 5842 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  417714 ave 417714 max 417714 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 417714
Ave neighs/atom = 104.428
Neighbor list builds = 11
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 = 333.225919958888, Press = 2.2695202901076
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   12000   -13033.665   -13033.665   -13207.431   -13207.431    336.16222    336.16222    70155.672    70155.672   -387.72097   -387.72097 
   13000   -13035.604   -13035.604   -13210.378   -13210.378    338.11374    338.11374    70049.441    70049.441   -129.84175   -129.84175 
Loop time of 37.7364 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.290 ns/day, 10.482 hours/ns, 26.500 timesteps/s
25.6% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 36.323     | 36.323     | 36.323     |   0.0 | 96.26
Neigh   | 0.57436    | 0.57436    | 0.57436    |   0.0 |  1.52
Comm    | 0.20114    | 0.20114    | 0.20114    |   0.0 |  0.53
Output  | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 |   0.0 |  0.00
Modify  | 0.53817    | 0.53817    | 0.53817    |   0.0 |  1.43
Other   |            | 0.09948    |            |       |  0.26

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5843 ave 5843 max 5843 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  417762 ave 417762 max 417762 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 417762
Ave neighs/atom = 104.441
Neighbor list builds = 10
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 = 333.157835679806, Press = -1.7424204537286
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   13000   -13035.604   -13035.604   -13210.378   -13210.378    338.11374    338.11374    70049.441    70049.441   -129.84175   -129.84175 
   14000   -13036.469   -13036.469   -13210.488   -13210.488    336.65236    336.65236    70069.749    70069.749   -774.83431   -774.83431 
Loop time of 38.183 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.263 ns/day, 10.606 hours/ns, 26.190 timesteps/s
25.3% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 36.704     | 36.704     | 36.704     |   0.0 | 96.13
Neigh   | 0.66811    | 0.66811    | 0.66811    |   0.0 |  1.75
Comm    | 0.16112    | 0.16112    | 0.16112    |   0.0 |  0.42
Output  | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 |   0.0 |  0.00
Modify  | 0.60081    | 0.60081    | 0.60081    |   0.0 |  1.57
Other   |            | 0.04895    |            |       |  0.13

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5841 ave 5841 max 5841 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  419412 ave 419412 max 419412 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 419412
Ave neighs/atom = 104.853
Neighbor list builds = 11
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 = 333.075607521343, Press = 1.79457898693772
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   14000   -13036.469   -13036.469   -13210.488   -13210.488    336.65236    336.65236    70069.749    70069.749   -774.83431   -774.83431 
   15000   -13042.525   -13042.525   -13210.027   -13210.027    324.04297    324.04297    70016.275    70016.275    249.40229    249.40229 
Loop time of 37.882 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.281 ns/day, 10.523 hours/ns, 26.398 timesteps/s
25.4% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 36.283     | 36.283     | 36.283     |   0.0 | 95.78
Neigh   | 0.62898    | 0.62898    | 0.62898    |   0.0 |  1.66
Comm    | 0.26144    | 0.26144    | 0.26144    |   0.0 |  0.69
Output  | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 |   0.0 |  0.00
Modify  | 0.62931    | 0.62931    | 0.62931    |   0.0 |  1.66
Other   |            | 0.07913    |            |       |  0.21

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5841 ave 5841 max 5841 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  419564 ave 419564 max 419564 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 419564
Ave neighs/atom = 104.891
Neighbor list builds = 10
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 = 333.088535262612, Press = 3.67715595306353
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   15000   -13042.525   -13042.525   -13210.027   -13210.027    324.04297    324.04297    70016.275    70016.275    249.40229    249.40229 
   16000   -13037.614   -13037.614   -13207.788   -13207.788      329.214      329.214    69967.945    69967.945    1000.1969    1000.1969 
Loop time of 37.8444 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.283 ns/day, 10.512 hours/ns, 26.424 timesteps/s
25.4% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 36.347     | 36.347     | 36.347     |   0.0 | 96.04
Neigh   | 0.6352     | 0.6352     | 0.6352     |   0.0 |  1.68
Comm    | 0.26375    | 0.26375    | 0.26375    |   0.0 |  0.70
Output  | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 |   0.0 |  0.00
Modify  | 0.54947    | 0.54947    | 0.54947    |   0.0 |  1.45
Other   |            | 0.04878    |            |       |  0.13

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5842 ave 5842 max 5842 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  418852 ave 418852 max 418852 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 418852
Ave neighs/atom = 104.713
Neighbor list builds = 11
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 = 332.899279619748, Press = -0.373213123977065
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   16000   -13037.614   -13037.614   -13207.788   -13207.788      329.214      329.214    69967.945    69967.945    1000.1969    1000.1969 
   17000   -13037.268   -13037.268   -13208.385   -13208.385    331.03808    331.03808    70128.364    70128.364   -541.47002   -541.47002 
Loop time of 38.0595 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.270 ns/day, 10.572 hours/ns, 26.275 timesteps/s
25.2% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 36.647     | 36.647     | 36.647     |   0.0 | 96.29
Neigh   | 0.52619    | 0.52619    | 0.52619    |   0.0 |  1.38
Comm    | 0.13106    | 0.13106    | 0.13106    |   0.0 |  0.34
Output  | 3.6955e-05 | 3.6955e-05 | 3.6955e-05 |   0.0 |  0.00
Modify  | 0.70696    | 0.70696    | 0.70696    |   0.0 |  1.86
Other   |            | 0.0488     |            |       |  0.13

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5843 ave 5843 max 5843 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  418930 ave 418930 max 418930 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 418930
Ave neighs/atom = 104.733
Neighbor list builds = 9
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 = 332.888884202283, Press = 0.0751708227431842
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   17000   -13037.268   -13037.268   -13208.385   -13208.385    331.03808    331.03808    70128.364    70128.364   -541.47002   -541.47002 
   18000   -13040.139   -13040.139   -13208.308   -13208.308      325.335      325.335     70230.01     70230.01   -1884.5787   -1884.5787 
Loop time of 36.8095 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.347 ns/day, 10.225 hours/ns, 27.167 timesteps/s
26.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 35.557     | 35.557     | 35.557     |   0.0 | 96.60
Neigh   | 0.62378    | 0.62378    | 0.62378    |   0.0 |  1.69
Comm    | 0.13234    | 0.13234    | 0.13234    |   0.0 |  0.36
Output  | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 |   0.0 |  0.00
Modify  | 0.47715    | 0.47715    | 0.47715    |   0.0 |  1.30
Other   |            | 0.01886    |            |       |  0.05

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5841 ave 5841 max 5841 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  418270 ave 418270 max 418270 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 418270
Ave neighs/atom = 104.567
Neighbor list builds = 10
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 = 332.93938377051, Press = 1.07451430998576
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   18000   -13040.139   -13040.139   -13208.308   -13208.308      325.335      325.335     70230.01     70230.01   -1884.5787   -1884.5787 
   19000   -13040.176   -13040.176   -13209.653   -13209.653    327.86441    327.86441      70025.1      70025.1   -75.829984   -75.829984 
Loop time of 34.1981 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.526 ns/day, 9.499 hours/ns, 29.241 timesteps/s
28.1% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 32.934     | 32.934     | 32.934     |   0.0 | 96.30
Neigh   | 0.58681    | 0.58681    | 0.58681    |   0.0 |  1.72
Comm    | 0.10114    | 0.10114    | 0.10114    |   0.0 |  0.30
Output  | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 |   0.0 |  0.00
Modify  | 0.55688    | 0.55688    | 0.55688    |   0.0 |  1.63
Other   |            | 0.01904    |            |       |  0.06

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5845 ave 5845 max 5845 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  419572 ave 419572 max 419572 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 419572
Ave neighs/atom = 104.893
Neighbor list builds = 10
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_T333.15.out"  else  "print 'not_converged'  file output/vol_T333.15.out"
print '${V}'  file output/vol_T333.15.out
70017.2656388639

print "LAMMPS calculation completed"
LAMMPS calculation completed
quit 0