# 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 4.031999975442886*${_u_distance}
variable latticeconst_converted equal 4.031999975442886*1
lattice       fcc  ${latticeconst_converted}
lattice       fcc  4.03199997544289
Lattice spacing in x,y,z = 4.032 4.032 4.032
region        simbox  block 0 10 0 10 0 10 units lattice
create_box    1 simbox
Created orthogonal box = (0 0 0) to (40.32 40.32 40.32)
  1 by 1 by 1 MPI processor grid
create_atoms  1 box
Created 4000 atoms
  create_atoms CPU = 0.000415802 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_Zhakhovsky_2009_Al__MO_519613893196_000
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 65548.3195703234    
variable      V0_metal equal ${V0}/(${_u_distance}*${_u_distance}*${_u_distance})
variable      V0_metal equal 65548.3195703234/(${_u_distance}*${_u_distance}*${_u_distance})
variable      V0_metal equal 65548.3195703234/(1*${_u_distance}*${_u_distance})
variable      V0_metal equal 65548.3195703234/(1*1*${_u_distance})
variable      V0_metal equal 65548.3195703234/(1*1*1)
variable      V0_metal_times1000 equal ${V0_metal}*1000
variable      V0_metal_times1000 equal 65548.3195703234*1000

print "Initial system volume: ${V0_metal} Angstroms^3"
Initial system volume: 65548.3195703234 Angstroms^3

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

variable temp_converted equal 273.15*${_u_temperature}
variable temp_converted equal 273.15*1
variable Tdamp_converted equal 0.1*${_u_time}
variable Tdamp_converted equal 0.1*1
variable press_converted equal 0.0*${_u_pressure}
variable press_converted equal 0.0*1
variable Pdamp_converted equal 1*${_u_time}
variable Pdamp_converted equal 1*1

# create initial velocities consistent with the chosen temperature
velocity      all create ${temp_converted} 17 mom yes rot yes
velocity      all create 273.15 17 mom yes rot yes

# set NPT ensemble for all atoms
fix           ensemble all npt temp ${temp_converted} ${temp_converted} ${Tdamp_converted}               iso ${press_converted} ${press_converted} ${Pdamp_converted}
fix           ensemble all npt temp 273.15 ${temp_converted} ${Tdamp_converted}               iso ${press_converted} ${press_converted} ${Pdamp_converted}
fix           ensemble all npt temp 273.15 273.15 ${Tdamp_converted}               iso ${press_converted} ${press_converted} ${Pdamp_converted}
fix           ensemble all npt temp 273.15 273.15 0.1               iso ${press_converted} ${press_converted} ${Pdamp_converted}
fix           ensemble all npt temp 273.15 273.15 0.1               iso 0 ${press_converted} ${Pdamp_converted}
fix           ensemble all npt temp 273.15 273.15 0.1               iso 0 0 ${Pdamp_converted}
fix           ensemble all npt temp 273.15 273.15 0.1               iso 0 0 1

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

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

# set error bounds for temperature and pressure in original metal units (K and bar)
variable      T_low equal  "273.15 - 0.2"
variable      T_up  equal  "273.15 + 0.2"
variable      P_low equal  "0.0 - 0.2"
variable      P_up  equal  "0.0 + 0.2"

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

# Run a simulation for at most 2000*1000 timesteps. At each 1000th time step, check
# whether the temperature and pressure have converged. If yes, break.
label top
variable a loop 2000
run 1000
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 8.875
  ghost atom cutoff = 8.875
  binsize = 4.4375, bins = 10 10 10
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 8.875
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
       0   -13301.583   -13301.583   -13442.777   -13442.777       273.15       273.15     65548.32     65548.32    2300.7931    2300.7931 
    1000   -13145.301   -13145.301   -13293.466   -13293.466    286.63527    286.63527     66629.49     66629.49    734.19381    734.19381 
Loop time of 30.2473 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.856 ns/day, 8.402 hours/ns, 33.061 timesteps/s
50.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 29.724     | 29.724     | 29.724     |   0.0 | 98.27
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.13393    | 0.13393    | 0.13393    |   0.0 |  0.44
Output  | 5.0068e-05 | 5.0068e-05 | 5.0068e-05 |   0.0 |  0.00
Modify  | 0.34721    | 0.34721    | 0.34721    |   0.0 |  1.15
Other   |            | 0.04184    |            |       |  0.14

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8195 ave 8195 max 8195 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:  704000 ave 704000 max 704000 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 704000
Ave neighs/atom = 176
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) = 6.243 | 6.243 | 6.243 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    1000   -13145.301   -13145.301   -13293.466   -13293.466    286.63527    286.63527     66629.49     66629.49    734.19381    734.19381 
    2000   -13159.849   -13159.849   -13297.136   -13297.136    265.59119    265.59119    66613.257    66613.257    410.70272    410.70272 
Loop time of 31.6419 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.731 ns/day, 8.789 hours/ns, 31.604 timesteps/s
50.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 31.199     | 31.199     | 31.199     |   0.0 | 98.60
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.1142     | 0.1142     | 0.1142     |   0.0 |  0.36
Output  | 4.2915e-05 | 4.2915e-05 | 4.2915e-05 |   0.0 |  0.00
Modify  | 0.30671    | 0.30671    | 0.30671    |   0.0 |  0.97
Other   |            | 0.02172    |            |       |  0.07

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8195 ave 8195 max 8195 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:  708260 ave 708260 max 708260 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 708260
Ave neighs/atom = 177.065
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) = 6.243 | 6.243 | 6.243 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    2000   -13159.849   -13159.849   -13297.136   -13297.136    265.59119    265.59119    66613.257    66613.257    410.70272    410.70272 
    3000   -13151.616   -13151.616   -13293.723   -13293.723    274.91533    274.91533    66682.292    66682.292    -37.30906    -37.30906 
Loop time of 31.2885 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.761 ns/day, 8.691 hours/ns, 31.961 timesteps/s
50.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 30.848     | 30.848     | 30.848     |   0.0 | 98.59
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.093647   | 0.093647   | 0.093647   |   0.0 |  0.30
Output  | 4.5061e-05 | 4.5061e-05 | 4.5061e-05 |   0.0 |  0.00
Modify  | 0.32521    | 0.32521    | 0.32521    |   0.0 |  1.04
Other   |            | 0.02143    |            |       |  0.07

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8195 ave 8195 max 8195 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:  708550 ave 708550 max 708550 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 708550
Ave neighs/atom = 177.137
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) = 6.243 | 6.243 | 6.243 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    3000   -13151.616   -13151.616   -13293.723   -13293.723    274.91533    274.91533    66682.292    66682.292    -37.30906    -37.30906 
    4000    -13158.42    -13158.42   -13300.193   -13300.193    274.26929    274.26929    66647.195    66647.195   -133.07535   -133.07535 
Loop time of 31.7269 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.723 ns/day, 8.813 hours/ns, 31.519 timesteps/s
50.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 31.264     | 31.264     | 31.264     |   0.0 | 98.54
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.13432    | 0.13432    | 0.13432    |   0.0 |  0.42
Output  | 4.5061e-05 | 4.5061e-05 | 4.5061e-05 |   0.0 |  0.00
Modify  | 0.30682    | 0.30682    | 0.30682    |   0.0 |  0.97
Other   |            | 0.02174    |            |       |  0.07

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8195 ave 8195 max 8195 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:  707984 ave 707984 max 707984 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 707984
Ave neighs/atom = 176.996
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) = 6.243 | 6.243 | 6.243 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    4000    -13158.42    -13158.42   -13300.193   -13300.193    274.26929    274.26929    66647.195    66647.195   -133.07535   -133.07535 
    5000   -13154.389   -13154.389   -13296.529   -13296.529    274.97991    274.97991    66671.453    66671.453   -87.272792   -87.272792 
Loop time of 31.4025 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.751 ns/day, 8.723 hours/ns, 31.845 timesteps/s
50.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 31.06      | 31.06      | 31.06      |   0.0 | 98.91
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.093787   | 0.093787   | 0.093787   |   0.0 |  0.30
Output  | 2.718e-05  | 2.718e-05  | 2.718e-05  |   0.0 |  0.00
Modify  | 0.20722    | 0.20722    | 0.20722    |   0.0 |  0.66
Other   |            | 0.04152    |            |       |  0.13

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8195 ave 8195 max 8195 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:  708252 ave 708252 max 708252 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 708252
Ave neighs/atom = 177.063
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 = 275.872596889217, Press = 66.5342611702176
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    5000   -13154.389   -13154.389   -13296.529   -13296.529    274.97991    274.97991    66671.453    66671.453   -87.272792   -87.272792 
    6000   -13154.683   -13154.683   -13296.545   -13296.545    274.44079    274.44079     66700.02     66700.02   -438.84422   -438.84422 
Loop time of 31.5029 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.743 ns/day, 8.751 hours/ns, 31.743 timesteps/s
50.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 30.996     | 30.996     | 30.996     |   0.0 | 98.39
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.074393   | 0.074393   | 0.074393   |   0.0 |  0.24
Output  | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 |   0.0 |  0.00
Modify  | 0.39116    | 0.39116    | 0.39116    |   0.0 |  1.24
Other   |            | 0.04165    |            |       |  0.13

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8195 ave 8195 max 8195 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:  708252 ave 708252 max 708252 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 708252
Ave neighs/atom = 177.063
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 272.886116166588, Press = 31.1268087888874
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    6000   -13154.683   -13154.683   -13296.545   -13296.545    274.44079    274.44079     66700.02     66700.02   -438.84422   -438.84422 
    7000   -13156.081   -13156.081   -13294.151   -13294.151     267.1058     267.1058    66747.374    66747.374   -889.15044   -889.15044 
Loop time of 30.9079 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.795 ns/day, 8.586 hours/ns, 32.354 timesteps/s
50.6% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 30.321     | 30.321     | 30.321     |   0.0 | 98.10
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.19403    | 0.19403    | 0.19403    |   0.0 |  0.63
Output  | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 |   0.0 |  0.00
Modify  | 0.37157    | 0.37157    | 0.37157    |   0.0 |  1.20
Other   |            | 0.02147    |            |       |  0.07

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8195 ave 8195 max 8195 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:  707868 ave 707868 max 707868 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 707868
Ave neighs/atom = 176.967
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 273.199925970305, Press = 21.3320193522438
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    7000   -13156.081   -13156.081   -13294.151   -13294.151     267.1058     267.1058    66747.374    66747.374   -889.15044   -889.15044 
    8000   -13153.066   -13153.066   -13294.896   -13294.896    274.37971    274.37971    66754.963    66754.963   -932.21514   -932.21514 
Loop time of 29.4438 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.934 ns/day, 8.179 hours/ns, 33.963 timesteps/s
53.4% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 28.936     | 28.936     | 28.936     |   0.0 | 98.28
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.094161   | 0.094161   | 0.094161   |   0.0 |  0.32
Output  | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 |   0.0 |  0.00
Modify  | 0.37176    | 0.37176    | 0.37176    |   0.0 |  1.26
Other   |            | 0.04159    |            |       |  0.14

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8195 ave 8195 max 8195 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:  707400 ave 707400 max 707400 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 707400
Ave neighs/atom = 176.85
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 273.025995307956, Press = 5.35791311287528
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    8000   -13153.066   -13153.066   -13294.896   -13294.896    274.37971    274.37971    66754.963    66754.963   -932.21514   -932.21514 
    9000   -13158.664   -13158.664   -13299.059   -13299.059    271.60291    271.60291    66691.553    66691.553   -580.18072   -580.18072 
Loop time of 28.8617 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.994 ns/day, 8.017 hours/ns, 34.648 timesteps/s
54.5% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 28.374     | 28.374     | 28.374     |   0.0 | 98.31
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.11425    | 0.11425    | 0.11425    |   0.0 |  0.40
Output  | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 |   0.0 |  0.00
Modify  | 0.29135    | 0.29135    | 0.29135    |   0.0 |  1.01
Other   |            | 0.08176    |            |       |  0.28

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8195 ave 8195 max 8195 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:  707320 ave 707320 max 707320 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 707320
Ave neighs/atom = 176.83
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
jump SELF break

# Write final averaged volume to file if temperature and volume have converged; otherwise wirte a
# flag to indicate non-convergence.
variable      myStep equal step
if "${myStep} < 2000000" then "print '${V}'  file output/vol_T273.15.out"  else  "print 'not_converged'  file output/vol_T273.15.out"
print '${V}'  file output/vol_T273.15.out
66662.3834668489

print "LAMMPS calculation completed"
LAMMPS calculation completed
quit 0