# 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 3.653344042599202*${_u_distance}
variable latticeconst_converted equal 3.653344042599202*1
lattice       fcc  ${latticeconst_converted}
lattice       fcc  3.6533440425992
Lattice spacing in x,y,z = 3.65334 3.65334 3.65334
region        simbox  block 0 10 0 10 0 10 units lattice
create_box    1 simbox
Created orthogonal box = (0 0 0) to (36.5334 36.5334 36.5334)
  1 by 1 by 1 MPI processor grid
create_atoms  1 box
Created 4000 atoms
  create_atoms CPU = 0.0104971 secs

variable mass_converted equal 63.546*${_u_mass}
variable mass_converted equal 63.546*1

# specify which KIM Model to use
pair_style    kim Morse_Shifted_GirifalcoWeizer_1959LowCutoff_Cu__MO_673777079812_003
WARNING: KIM Model does not provide `partialParticleVirial'; virial per atom will be zero (src/KIM/pair_kim.cpp:1089)
pair_coeff    * * Cu
mass          1 ${mass_converted}
mass          1 63.546

# initial volume
variable      v equal vol      # assign formula
variable      V0 equal ${v}    # evaluate initial value
variable      V0 equal 48760.9005096776    
variable      V0_metal equal ${V0}/(${_u_distance}*${_u_distance}*${_u_distance})
variable      V0_metal equal 48760.9005096776/(${_u_distance}*${_u_distance}*${_u_distance})
variable      V0_metal equal 48760.9005096776/(1*${_u_distance}*${_u_distance})
variable      V0_metal equal 48760.9005096776/(1*1*${_u_distance})
variable      V0_metal equal 48760.9005096776/(1*1*1)
variable      V0_metal_times1000 equal ${V0_metal}*1000
variable      V0_metal_times1000 equal 48760.9005096776*1000

print "Initial system volume: ${V0_metal} Angstroms^3"
Initial system volume: 48760.9005096776 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 = 8.76342
  ghost atom cutoff = 8.76342
  binsize = 4.38171, bins = 9 9 9
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 8.76342
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 7.004 | 7.004 | 7.004 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
       0     -12965.9     -12965.9   -13096.756   -13096.756       253.15       253.15    48760.901    48760.901     2866.438     2866.438 
    1000   -12824.902   -12824.902   -12962.391   -12962.391    265.98209    265.98209    49037.001    49037.001    -1070.052    -1070.052 
Loop time of 30.1058 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.870 ns/day, 8.363 hours/ns, 33.216 timesteps/s
43.3% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 29.618     | 29.618     | 29.618     |   0.0 | 98.38
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.09104    | 0.09104    | 0.09104    |   0.0 |  0.30
Output  | 4.4107e-05 | 4.4107e-05 | 4.4107e-05 |   0.0 |  0.00
Modify  | 0.33652    | 0.33652    | 0.33652    |   0.0 |  1.12
Other   |            | 0.06069    |            |       |  0.20

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:  896000 ave 896000 max 896000 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 896000
Ave neighs/atom = 224
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) = 7.004 | 7.004 | 7.004 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    1000   -12824.902   -12824.902   -12962.391   -12962.391    265.98209    265.98209    49037.001    49037.001    -1070.052    -1070.052 
    2000   -12835.033   -12835.033   -12961.401   -12961.401    244.46582    244.46582    48936.346    48936.346     694.5645     694.5645 
Loop time of 29.4236 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.936 ns/day, 8.173 hours/ns, 33.986 timesteps/s
45.4% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 28.98      | 28.98      | 28.98      |   0.0 | 98.49
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.0908     | 0.0908     | 0.0908     |   0.0 |  0.31
Output  | 4.1962e-05 | 4.1962e-05 | 4.1962e-05 |   0.0 |  0.00
Modify  | 0.33252    | 0.33252    | 0.33252    |   0.0 |  1.13
Other   |            | 0.02044    |            |       |  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:  895130 ave 895130 max 895130 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 895130
Ave neighs/atom = 223.782
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) = 7.004 | 7.004 | 7.004 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    2000   -12835.033   -12835.033   -12961.401   -12961.401    244.46582    244.46582    48936.346    48936.346     694.5645     694.5645 
    3000   -12833.653   -12833.653   -12963.216   -12963.216    250.64797    250.64797    49028.389    49028.389   -1221.5081   -1221.5081 
Loop time of 30.5848 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.825 ns/day, 8.496 hours/ns, 32.696 timesteps/s
43.9% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 30.189     | 30.189     | 30.189     |   0.0 | 98.71
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.12115    | 0.12115    | 0.12115    |   0.0 |  0.40
Output  | 4.2915e-05 | 4.2915e-05 | 4.2915e-05 |   0.0 |  0.00
Modify  | 0.23342    | 0.23342    | 0.23342    |   0.0 |  0.76
Other   |            | 0.04124    |            |       |  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:  895628 ave 895628 max 895628 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 895628
Ave neighs/atom = 223.907
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) = 7.004 | 7.004 | 7.004 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    3000   -12833.653   -12833.653   -12963.216   -12963.216    250.64797    250.64797    49028.389    49028.389   -1221.5081   -1221.5081 
    4000   -12831.461   -12831.461   -12960.398   -12960.398    249.43646    249.43646    48931.204    48931.204    971.76329    971.76329 
Loop time of 30.0985 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.871 ns/day, 8.361 hours/ns, 33.224 timesteps/s
44.4% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 29.573     | 29.573     | 29.573     |   0.0 | 98.25
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.091038   | 0.091038   | 0.091038   |   0.0 |  0.30
Output  | 4.1962e-05 | 4.1962e-05 | 4.1962e-05 |   0.0 |  0.00
Modify  | 0.37396    | 0.37396    | 0.37396    |   0.0 |  1.24
Other   |            | 0.06061    |            |       |  0.20

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:  895132 ave 895132 max 895132 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 895132
Ave neighs/atom = 223.783
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) = 7.004 | 7.004 | 7.004 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    4000   -12831.461   -12831.461   -12960.398   -12960.398    249.43646    249.43646    48931.204    48931.204    971.76329    971.76329 
    5000   -12834.461   -12834.461   -12965.967   -12965.967    254.40661    254.40661    48955.856    48955.856    286.43251    286.43251 
Loop time of 30.8134 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.804 ns/day, 8.559 hours/ns, 32.453 timesteps/s
43.5% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 30.136     | 30.136     | 30.136     |   0.0 | 97.80
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.14137    | 0.14137    | 0.14137    |   0.0 |  0.46
Output  | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 |   0.0 |  0.00
Modify  | 0.43487    | 0.43487    | 0.43487    |   0.0 |  1.41
Other   |            | 0.1011     |            |       |  0.33

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:  895582 ave 895582 max 895582 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 895582
Ave neighs/atom = 223.895
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 = 252.778681101239, Press = 269.702957192577
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 7.004 | 7.004 | 7.004 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    5000   -12834.461   -12834.461   -12965.967   -12965.967    254.40661    254.40661    48955.856    48955.856    286.43251    286.43251 
    6000   -12829.826   -12829.826   -12963.365   -12963.365    258.34062    258.34062    48984.262    48984.262    -276.0645    -276.0645 
Loop time of 30.2153 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.859 ns/day, 8.393 hours/ns, 33.096 timesteps/s
44.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 29.597     | 29.597     | 29.597     |   0.0 | 97.95
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.19097    | 0.19097    | 0.19097    |   0.0 |  0.63
Output  | 4.8876e-05 | 4.8876e-05 | 4.8876e-05 |   0.0 |  0.00
Modify  | 0.31678    | 0.31678    | 0.31678    |   0.0 |  1.05
Other   |            | 0.1106     |            |       |  0.37

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:  895512 ave 895512 max 895512 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 895512
Ave neighs/atom = 223.878
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 = 252.649347240679, Press = 5.02299380109985
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 7.004 | 7.004 | 7.004 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    6000   -12829.826   -12829.826   -12963.365   -12963.365    258.34062    258.34062    48984.262    48984.262    -276.0645    -276.0645 
    7000   -12835.233   -12835.233   -12965.039   -12965.039    251.11864    251.11864    48964.867    48964.867    125.11628    125.11628 
Loop time of 30.4732 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.835 ns/day, 8.465 hours/ns, 32.816 timesteps/s
43.9% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 29.99      | 29.99      | 29.99      |   0.0 | 98.41
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.12565    | 0.12565    | 0.12565    |   0.0 |  0.41
Output  | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 |   0.0 |  0.00
Modify  | 0.31721    | 0.31721    | 0.31721    |   0.0 |  1.04
Other   |            | 0.04075    |            |       |  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:  895310 ave 895310 max 895310 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 895310
Ave neighs/atom = 223.827
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 = 252.95117619501, Press = 10.6310603322426
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 7.004 | 7.004 | 7.004 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    7000   -12835.233   -12835.233   -12965.039   -12965.039    251.11864    251.11864    48964.867    48964.867    125.11628    125.11628 
    8000   -12832.332   -12832.332   -12963.819   -12963.819    254.37026    254.37026     48990.57     48990.57   -309.66477   -309.66477 
Loop time of 28.2669 on 1 procs for 1000 steps with 4000 atoms

Performance: 3.057 ns/day, 7.852 hours/ns, 35.377 timesteps/s
47.2% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 27.822     | 27.822     | 27.822     |   0.0 | 98.43
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.12099    | 0.12099    | 0.12099    |   0.0 |  0.43
Output  | 3.9101e-05 | 3.9101e-05 | 3.9101e-05 |   0.0 |  0.00
Modify  | 0.28359    | 0.28359    | 0.28359    |   0.0 |  1.00
Other   |            | 0.04044    |            |       |  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:  895682 ave 895682 max 895682 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 895682
Ave neighs/atom = 223.921
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 = 253.121034925402, Press = 0.806916521626635
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 7.004 | 7.004 | 7.004 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    8000   -12832.332   -12832.332   -12963.819   -12963.819    254.37026    254.37026     48990.57     48990.57   -309.66477   -309.66477 
    9000   -12833.448   -12833.448   -12966.473   -12966.473    257.34605    257.34605    48952.791    48952.791    520.76075    520.76075 
Loop time of 27.2521 on 1 procs for 1000 steps with 4000 atoms

Performance: 3.170 ns/day, 7.570 hours/ns, 36.694 timesteps/s
49.5% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 26.622     | 26.622     | 26.622     |   0.0 | 97.69
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.11113    | 0.11113    | 0.11113    |   0.0 |  0.41
Output  | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 |   0.0 |  0.00
Modify  | 0.47861    | 0.47861    | 0.47861    |   0.0 |  1.76
Other   |            | 0.04072    |            |       |  0.15

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:  895400 ave 895400 max 895400 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 895400
Ave neighs/atom = 223.85
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 = 253.45760300904, Press = 4.80104086963833
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 7.004 | 7.004 | 7.004 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    9000   -12833.448   -12833.448   -12966.473   -12966.473    257.34605    257.34605    48952.791    48952.791    520.76075    520.76075 
   10000   -12834.552   -12834.552   -12963.902   -12963.902    250.23783    250.23783    49017.159    49017.159     -971.777     -971.777 
Loop time of 26.6453 on 1 procs for 1000 steps with 4000 atoms

Performance: 3.243 ns/day, 7.401 hours/ns, 37.530 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    | 26.198     | 26.198     | 26.198     |   0.0 | 98.32
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.15074    | 0.15074    | 0.15074    |   0.0 |  0.57
Output  | 3.2187e-05 | 3.2187e-05 | 3.2187e-05 |   0.0 |  0.00
Modify  | 0.27648    | 0.27648    | 0.27648    |   0.0 |  1.04
Other   |            | 0.02052    |            |       |  0.08

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:  895684 ave 895684 max 895684 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 895684
Ave neighs/atom = 223.921
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 = 253.585276286104, Press = 1.18281626548851
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 7.004 | 7.004 | 7.004 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   10000   -12834.552   -12834.552   -12963.902   -12963.902    250.23783    250.23783    49017.159    49017.159     -971.777     -971.777 
   11000   -12832.775   -12832.775   -12963.252   -12963.252    252.41673    252.41673    48938.052    48938.052     784.7225     784.7225 
Loop time of 26.5755 on 1 procs for 1000 steps with 4000 atoms

Performance: 3.251 ns/day, 7.382 hours/ns, 37.629 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    | 26.168     | 26.168     | 26.168     |   0.0 | 98.47
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.090726   | 0.090726   | 0.090726   |   0.0 |  0.34
Output  | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 |   0.0 |  0.00
Modify  | 0.29644    | 0.29644    | 0.29644    |   0.0 |  1.12
Other   |            | 0.02067    |            |       |  0.08

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:  895282 ave 895282 max 895282 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 895282
Ave neighs/atom = 223.821
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 = 253.190686998992, Press = 0.570017189047488
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 7.004 | 7.004 | 7.004 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   11000   -12832.775   -12832.775   -12963.252   -12963.252    252.41673    252.41673    48938.052    48938.052     784.7225     784.7225 
   12000   -12835.534   -12835.534   -12962.802   -12962.802    246.20843    246.20843    48991.793    48991.793   -548.88273   -548.88273 
Loop time of 26.824 on 1 procs for 1000 steps with 4000 atoms

Performance: 3.221 ns/day, 7.451 hours/ns, 37.280 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    | 26.355     | 26.355     | 26.355     |   0.0 | 98.25
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.050753   | 0.050753   | 0.050753   |   0.0 |  0.19
Output  | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 |   0.0 |  0.00
Modify  | 0.35758    | 0.35758    | 0.35758    |   0.0 |  1.33
Other   |            | 0.0606     |            |       |  0.23

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:  895690 ave 895690 max 895690 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 895690
Ave neighs/atom = 223.923
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 = 253.111677932427, Press = 6.50193277966447
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 7.004 | 7.004 | 7.004 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   12000   -12835.534   -12835.534   -12962.802   -12962.802    246.20843    246.20843    48991.793    48991.793   -548.88273   -548.88273 
   13000   -12826.678   -12826.678   -12960.404   -12960.404    258.70206    258.70206    48974.652    48974.652    136.28957    136.28957 
Loop time of 26.6372 on 1 procs for 1000 steps with 4000 atoms

Performance: 3.244 ns/day, 7.399 hours/ns, 37.541 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    | 26.109     | 26.109     | 26.109     |   0.0 | 98.02
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.13084    | 0.13084    | 0.13084    |   0.0 |  0.49
Output  | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 |   0.0 |  0.00
Modify  | 0.31623    | 0.31623    | 0.31623    |   0.0 |  1.19
Other   |            | 0.08079    |            |       |  0.30

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:  895460 ave 895460 max 895460 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 895460
Ave neighs/atom = 223.865
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 = 253.226606278709, Press = -5.114784867503
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 7.004 | 7.004 | 7.004 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   13000   -12826.678   -12826.678   -12960.404   -12960.404    258.70206    258.70206    48974.652    48974.652    136.28957    136.28957 
   14000   -12833.391   -12833.391   -12964.816   -12964.816    254.24909    254.24909    48963.144    48963.144    213.21007    213.21007 
Loop time of 24.1895 on 1 procs for 1000 steps with 4000 atoms

Performance: 3.572 ns/day, 6.719 hours/ns, 41.340 timesteps/s
55.2% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 23.825     | 23.825     | 23.825     |   0.0 | 98.49
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.050519   | 0.050519   | 0.050519   |   0.0 |  0.21
Output  | 2.718e-05  | 2.718e-05  | 2.718e-05  |   0.0 |  0.00
Modify  | 0.25241    | 0.25241    | 0.25241    |   0.0 |  1.04
Other   |            | 0.06146    |            |       |  0.25

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:  895434 ave 895434 max 895434 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 895434
Ave neighs/atom = 223.858
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 = 253.327185086963, Press = 5.65618816100161
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 7.004 | 7.004 | 7.004 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   14000   -12833.391   -12833.391   -12964.816   -12964.816    254.24909    254.24909    48963.144    48963.144    213.21007    213.21007 
   15000    -12836.34    -12836.34   -12967.115   -12967.115    252.99386    252.99386    49018.619    49018.619   -1118.8592   -1118.8592 
Loop time of 26.1393 on 1 procs for 1000 steps with 4000 atoms

Performance: 3.305 ns/day, 7.261 hours/ns, 38.257 timesteps/s
51.3% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 25.87      | 25.87      | 25.87      |   0.0 | 98.97
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.050699   | 0.050699   | 0.050699   |   0.0 |  0.19
Output  | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 |   0.0 |  0.00
Modify  | 0.19763    | 0.19763    | 0.19763    |   0.0 |  0.76
Other   |            | 0.02127    |            |       |  0.08

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:  895534 ave 895534 max 895534 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 895534
Ave neighs/atom = 223.883
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 = 253.279415296159, Press = -2.54239352609937
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 7.004 | 7.004 | 7.004 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   15000    -12836.34    -12836.34   -12967.115   -12967.115    252.99386    252.99386    49018.619    49018.619   -1118.8592   -1118.8592 
   16000   -12830.181   -12830.181   -12963.147   -12963.147    257.23089    257.23089    48930.987    48930.987    1064.5551    1064.5551 
Loop time of 26.6021 on 1 procs for 1000 steps with 4000 atoms

Performance: 3.248 ns/day, 7.389 hours/ns, 37.591 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    | 26.092     | 26.092     | 26.092     |   0.0 | 98.08
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.11055    | 0.11055    | 0.11055    |   0.0 |  0.42
Output  | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 |   0.0 |  0.00
Modify  | 0.33862    | 0.33862    | 0.33862    |   0.0 |  1.27
Other   |            | 0.06052    |            |       |  0.23

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:  895326 ave 895326 max 895326 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 895326
Ave neighs/atom = 223.832
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 = 253.136758609675, Press = 2.54343217255515
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 7.004 | 7.004 | 7.004 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   16000   -12830.181   -12830.181   -12963.147   -12963.147    257.23089    257.23089    48930.987    48930.987    1064.5551    1064.5551 
   17000   -12835.354   -12835.354   -12964.195   -12964.195    249.25132    249.25132     49007.52     49007.52   -892.21709   -892.21709 
Loop time of 26.9571 on 1 procs for 1000 steps with 4000 atoms

Performance: 3.205 ns/day, 7.488 hours/ns, 37.096 timesteps/s
49.9% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 26.465     | 26.465     | 26.465     |   0.0 | 98.18
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.19114    | 0.19114    | 0.19114    |   0.0 |  0.71
Output  | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 |   0.0 |  0.00
Modify  | 0.27788    | 0.27788    | 0.27788    |   0.0 |  1.03
Other   |            | 0.02277    |            |       |  0.08

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:  895800 ave 895800 max 895800 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 895800
Ave neighs/atom = 223.95
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
48973.8501433839

print "LAMMPS calculation completed"
LAMMPS calculation completed
quit 0