# 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 4.840916037559509*${_u_distance}
variable latticeconst_converted equal 4.840916037559509*1
lattice       fcc  ${latticeconst_converted}
lattice       fcc  4.84091603755951
Lattice spacing in x,y,z = 4.84092 4.84092 4.84092
region        simbox  block 0 10 0 10 0 10 units lattice
create_box    1 simbox
Created orthogonal box = (0 0 0) to (48.4092 48.4092 48.4092)
  1 by 1 by 1 MPI processor grid
create_atoms  1 box
Created 4000 atoms
  create_atoms CPU = 0.00921607 secs

variable mass_converted equal 40.078*${_u_mass}
variable mass_converted equal 40.078*1

# specify which KIM Model to use
pair_style    kim LJ_ElliottAkerson_2015_Universal__MO_959249795837_003
pair_coeff    * * Ca
mass          1 ${mass_converted}
mass          1 40.078

# initial volume
variable      v equal vol      # assign formula
variable      V0 equal ${v}    # evaluate initial value
variable      V0 equal 113444.292373223    
variable      V0_metal equal ${V0}/(${_u_distance}*${_u_distance}*${_u_distance})
variable      V0_metal equal 113444.292373223/(${_u_distance}*${_u_distance}*${_u_distance})
variable      V0_metal equal 113444.292373223/(1*${_u_distance}*${_u_distance})
variable      V0_metal equal 113444.292373223/(1*1*${_u_distance})
variable      V0_metal equal 113444.292373223/(1*1*1)
variable      V0_metal_times1000 equal ${V0_metal}*1000
variable      V0_metal_times1000 equal 113444.292373223*1000

print "Initial system volume: ${V0_metal} Angstroms^3"
Initial system volume: 113444.292373223 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 = 20.5307
  ghost atom cutoff = 20.5307
  binsize = 10.2653, bins = 5 5 5
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 20.5307
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 25.73 | 25.73 | 25.73 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
       0   -4245.9553   -4245.9553   -4418.1643   -4418.1643       333.15       333.15    113444.29    113444.29    1621.4119    1621.4119 
    1000   -4047.9058   -4047.9058   -4220.8256   -4220.8256     334.5251     334.5251    117189.46    117189.46    452.73267    452.73267 
Loop time of 62.9018 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.374 ns/day, 17.473 hours/ns, 15.898 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    | 61.831     | 61.831     | 61.831     |   0.0 | 98.30
Neigh   | 0.23551    | 0.23551    | 0.23551    |   0.0 |  0.37
Comm    | 0.38994    | 0.38994    | 0.38994    |   0.0 |  0.62
Output  | 3.7909e-05 | 3.7909e-05 | 3.7909e-05 |   0.0 |  0.00
Modify  | 0.39684    | 0.39684    | 0.39684    |   0.0 |  0.63
Other   |            | 0.04816    |            |       |  0.08

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    21327 ave 21327 max 21327 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:  4.97246e+06 ave 4.97246e+06 max 4.97246e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 4972460
Ave neighs/atom = 1243.12
Neighbor list builds = 1
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) = 25.73 | 25.73 | 25.73 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    1000   -4047.9058   -4047.9058   -4220.8256   -4220.8256     334.5251     334.5251    117189.46    117189.46    452.73267    452.73267 
    2000   -4071.5722   -4071.5722   -4238.0181   -4238.0181    322.00088    322.00088    116847.82    116847.82    506.26738    506.26738 
Loop time of 56.4764 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.530 ns/day, 15.688 hours/ns, 17.707 timesteps/s
46.5% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 55.91      | 55.91      | 55.91      |   0.0 | 99.00
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.20423    | 0.20423    | 0.20423    |   0.0 |  0.36
Output  | 4.1008e-05 | 4.1008e-05 | 4.1008e-05 |   0.0 |  0.00
Modify  | 0.31451    | 0.31451    | 0.31451    |   0.0 |  0.56
Other   |            | 0.04789    |            |       |  0.08

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    21327 ave 21327 max 21327 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:  4.94762e+06 ave 4.94762e+06 max 4.94762e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 4947622
Ave neighs/atom = 1236.91
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) = 25.73 | 25.73 | 25.73 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    2000   -4071.5722   -4071.5722   -4238.0181   -4238.0181    322.00088    322.00088    116847.82    116847.82    506.26738    506.26738 
    3000   -4056.0878   -4056.0878   -4230.0573   -4230.0573    336.55577    336.55577    117171.42    117171.42   -127.06677   -127.06677 
Loop time of 57.3769 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.506 ns/day, 15.938 hours/ns, 17.429 timesteps/s
46.4% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 56.695     | 56.695     | 56.695     |   0.0 | 98.81
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.27592    | 0.27592    | 0.27592    |   0.0 |  0.48
Output  | 4.6015e-05 | 4.6015e-05 | 4.6015e-05 |   0.0 |  0.00
Modify  | 0.33784    | 0.33784    | 0.33784    |   0.0 |  0.59
Other   |            | 0.068      |            |       |  0.12

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    21327 ave 21327 max 21327 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:  4.96075e+06 ave 4.96075e+06 max 4.96075e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 4960752
Ave neighs/atom = 1240.19
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) = 25.73 | 25.73 | 25.73 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    3000   -4056.0878   -4056.0878   -4230.0573   -4230.0573    336.55577    336.55577    117171.42    117171.42   -127.06677   -127.06677 
    4000   -4070.4562   -4070.4562    -4236.169    -4236.169    320.58256    320.58256    116861.16    116861.16    590.29842    590.29842 
Loop time of 55.4223 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.559 ns/day, 15.395 hours/ns, 18.043 timesteps/s
47.8% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 54.965     | 54.965     | 54.965     |   0.0 | 99.18
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.1939     | 0.1939     | 0.1939     |   0.0 |  0.35
Output  | 3.6955e-05 | 3.6955e-05 | 3.6955e-05 |   0.0 |  0.00
Modify  | 0.21503    | 0.21503    | 0.21503    |   0.0 |  0.39
Other   |            | 0.04785    |            |       |  0.09

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    21327 ave 21327 max 21327 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:  4.94829e+06 ave 4.94829e+06 max 4.94829e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 4948292
Ave neighs/atom = 1237.07
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) = 25.73 | 25.73 | 25.73 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    4000   -4070.4562   -4070.4562    -4236.169    -4236.169    320.58256    320.58256    116861.16    116861.16    590.29842    590.29842 
    5000   -4056.0155   -4056.0155   -4231.5152   -4231.5152    339.51607    339.51607    117235.01    117235.01   -460.75188   -460.75188 
Loop time of 56.2054 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.537 ns/day, 15.613 hours/ns, 17.792 timesteps/s
47.6% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 55.503     | 55.503     | 55.503     |   0.0 | 98.75
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.28447    | 0.28447    | 0.28447    |   0.0 |  0.51
Output  | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 |   0.0 |  0.00
Modify  | 0.33934    | 0.33934    | 0.33934    |   0.0 |  0.60
Other   |            | 0.0781     |            |       |  0.14

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    21327 ave 21327 max 21327 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:  4.96036e+06 ave 4.96036e+06 max 4.96036e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 4960364
Ave neighs/atom = 1240.09
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 = 338.765511002457, Press = -215.792964352393
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 25.73 | 25.73 | 25.73 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    5000   -4056.0155   -4056.0155   -4231.5152   -4231.5152    339.51607    339.51607    117235.01    117235.01   -460.75188   -460.75188 
    6000   -4067.0257   -4067.0257   -4238.2272   -4238.2272    331.20096    331.20096    116988.25    116988.25   -6.8532352   -6.8532352 
Loop time of 53.9591 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.601 ns/day, 14.989 hours/ns, 18.533 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    | 53.416     | 53.416     | 53.416     |   0.0 | 98.99
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.20403    | 0.20403    | 0.20403    |   0.0 |  0.38
Output  | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 |   0.0 |  0.00
Modify  | 0.29155    | 0.29155    | 0.29155    |   0.0 |  0.54
Other   |            | 0.04785    |            |       |  0.09

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    21327 ave 21327 max 21327 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:  4.94653e+06 ave 4.94653e+06 max 4.94653e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 4946526
Ave neighs/atom = 1236.63
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 = 333.636810214118, Press = 13.3013842554744
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 25.73 | 25.73 | 25.73 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    6000   -4067.0257   -4067.0257   -4238.2272   -4238.2272    331.20096    331.20096    116988.25    116988.25   -6.8532352   -6.8532352 
    7000   -4058.4297   -4058.4297   -4232.8743   -4232.8743    337.47487    337.47487    116910.52    116910.52    701.08636    701.08636 
Loop time of 53.9296 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.602 ns/day, 14.980 hours/ns, 18.543 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    | 53.414     | 53.414     | 53.414     |   0.0 | 99.04
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.20527    | 0.20527    | 0.20527    |   0.0 |  0.38
Output  | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 |   0.0 |  0.00
Modify  | 0.26218    | 0.26218    | 0.26218    |   0.0 |  0.49
Other   |            | 0.0481     |            |       |  0.09

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    21327 ave 21327 max 21327 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:  4.95566e+06 ave 4.95566e+06 max 4.95566e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 4955664
Ave neighs/atom = 1238.92
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 = 333.356361273351, Press = -16.2816646172548
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 25.73 | 25.73 | 25.73 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    7000   -4058.4297   -4058.4297   -4232.8743   -4232.8743    337.47487    337.47487    116910.52    116910.52    701.08636    701.08636 
    8000    -4068.107    -4068.107   -4237.7276   -4237.7276    328.14265    328.14265    117089.44    117089.44   -409.83415   -409.83415 
Loop time of 53.9205 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.602 ns/day, 14.978 hours/ns, 18.546 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    | 53.316     | 53.316     | 53.316     |   0.0 | 98.88
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.29491    | 0.29491    | 0.29491    |   0.0 |  0.55
Output  | 3.314e-05  | 3.314e-05  | 3.314e-05  |   0.0 |  0.00
Modify  | 0.24201    | 0.24201    | 0.24201    |   0.0 |  0.45
Other   |            | 0.06806    |            |       |  0.13

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    21327 ave 21327 max 21327 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:  4.95825e+06 ave 4.95825e+06 max 4.95825e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 4958248
Ave neighs/atom = 1239.56
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 = 333.228807477971, Press = -0.912195666379737
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 25.73 | 25.73 | 25.73 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    8000    -4068.107    -4068.107   -4237.7276   -4237.7276    328.14265    328.14265    117089.44    117089.44   -409.83415   -409.83415 
    9000   -4060.0288   -4060.0288   -4231.5892   -4231.5892     331.8952     331.8952    116942.92    116942.92    641.96797    641.96797 
Loop time of 53.8403 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.605 ns/day, 14.956 hours/ns, 18.573 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    | 53.125     | 53.125     | 53.125     |   0.0 | 98.67
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.26493    | 0.26493    | 0.26493    |   0.0 |  0.49
Output  | 2.8133e-05 | 2.8133e-05 | 2.8133e-05 |   0.0 |  0.00
Modify  | 0.40227    | 0.40227    | 0.40227    |   0.0 |  0.75
Other   |            | 0.0483     |            |       |  0.09

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    21327 ave 21327 max 21327 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:  4.95237e+06 ave 4.95237e+06 max 4.95237e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 4952372
Ave neighs/atom = 1238.09
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 = 333.347970222586, Press = -3.93320003379443
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 25.73 | 25.73 | 25.73 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    9000   -4060.0288   -4060.0288   -4231.5892   -4231.5892     331.8952     331.8952    116942.92    116942.92    641.96797    641.96797 
   10000   -4061.2893   -4061.2893   -4231.1284   -4231.1284    328.56533    328.56533    117156.71    117156.71   -183.87401   -183.87401 
Loop time of 53.5726 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.613 ns/day, 14.881 hours/ns, 18.666 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    | 53.038     | 53.038     | 53.038     |   0.0 | 99.00
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.24424    | 0.24424    | 0.24424    |   0.0 |  0.46
Output  | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 |   0.0 |  0.00
Modify  | 0.20165    | 0.20165    | 0.20165    |   0.0 |  0.38
Other   |            | 0.08831    |            |       |  0.16

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    21327 ave 21327 max 21327 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:  4.95751e+06 ave 4.95751e+06 max 4.95751e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 4957508
Ave neighs/atom = 1239.38
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 = 333.370051704203, Press = -0.147617511673368
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 25.73 | 25.73 | 25.73 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   10000   -4061.2893   -4061.2893   -4231.1284   -4231.1284    328.56533    328.56533    117156.71    117156.71   -183.87401   -183.87401 
   11000   -4065.5513   -4065.5513   -4239.7039   -4239.7039       336.91       336.91    116915.01    116915.01    170.57403    170.57403 
Loop time of 53.2609 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.622 ns/day, 14.795 hours/ns, 18.775 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    | 52.768     | 52.768     | 52.768     |   0.0 | 99.07
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.14363    | 0.14363    | 0.14363    |   0.0 |  0.27
Output  | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 |   0.0 |  0.00
Modify  | 0.28133    | 0.28133    | 0.28133    |   0.0 |  0.53
Other   |            | 0.06785    |            |       |  0.13

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    21327 ave 21327 max 21327 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:  4.94954e+06 ave 4.94954e+06 max 4.94954e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 4949538
Ave neighs/atom = 1237.38
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 = 333.369721234982, Press = -1.57620605927479
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 25.73 | 25.73 | 25.73 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   11000   -4065.5513   -4065.5513   -4239.7039   -4239.7039       336.91       336.91    116915.01    116915.01    170.57403    170.57403 
   12000   -4062.3363   -4062.3363   -4237.1278   -4237.1278    338.14588    338.14588    117217.98    117217.98   -849.02794   -849.02794 
Loop time of 53.6707 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.610 ns/day, 14.909 hours/ns, 18.632 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    | 53.187     | 53.187     | 53.187     |   0.0 | 99.10
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.16422    | 0.16422    | 0.16422    |   0.0 |  0.31
Output  | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 |   0.0 |  0.00
Modify  | 0.27189    | 0.27189    | 0.27189    |   0.0 |  0.51
Other   |            | 0.04803    |            |       |  0.09

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    21327 ave 21327 max 21327 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:  4.95839e+06 ave 4.95839e+06 max 4.95839e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 4958392
Ave neighs/atom = 1239.6
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 = 333.006941179236, Press = -2.89665324537417
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 25.73 | 25.73 | 25.73 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   12000   -4062.3363   -4062.3363   -4237.1278   -4237.1278    338.14588    338.14588    117217.98    117217.98   -849.02794   -849.02794 
   13000   -4063.9141   -4063.9141   -4236.2634   -4236.2634    333.42136    333.42136    116970.83    116970.83    201.97908    201.97908 
Loop time of 53.9278 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.602 ns/day, 14.980 hours/ns, 18.543 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    | 53.28      | 53.28      | 53.28      |   0.0 | 98.80
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.27598    | 0.27598    | 0.27598    |   0.0 |  0.51
Output  | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 |   0.0 |  0.00
Modify  | 0.32347    | 0.32347    | 0.32347    |   0.0 |  0.60
Other   |            | 0.04814    |            |       |  0.09

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    21327 ave 21327 max 21327 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:  4.94713e+06 ave 4.94713e+06 max 4.94713e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 4947126
Ave neighs/atom = 1236.78
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 = 332.950546103638, Press = 0.254691007609467
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 25.73 | 25.73 | 25.73 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   13000   -4063.9141   -4063.9141   -4236.2634   -4236.2634    333.42136    333.42136    116970.83    116970.83    201.97908    201.97908 
   14000   -4057.5989   -4057.5989   -4230.3338   -4230.3338    334.16743    334.16743    117069.19    117069.19     254.9426     254.9426 
Loop time of 53.4421 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.617 ns/day, 14.845 hours/ns, 18.712 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    | 52.807     | 52.807     | 52.807     |   0.0 | 98.81
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.24482    | 0.24482    | 0.24482    |   0.0 |  0.46
Output  | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 |   0.0 |  0.00
Modify  | 0.34226    | 0.34226    | 0.34226    |   0.0 |  0.64
Other   |            | 0.04824    |            |       |  0.09

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    21327 ave 21327 max 21327 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:  4.95639e+06 ave 4.95639e+06 max 4.95639e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 4956392
Ave neighs/atom = 1239.1
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 = 332.973751347779, Press = -2.61145036510195
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 25.73 | 25.73 | 25.73 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   14000   -4057.5989   -4057.5989   -4230.3338   -4230.3338    334.16743    334.16743    117069.19    117069.19     254.9426     254.9426 
   15000   -4064.2534   -4064.2534   -4235.3634   -4235.3634    331.02388    331.02388    117047.33    117047.33   -55.862022   -55.862022 
Loop time of 59.353 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.456 ns/day, 16.487 hours/ns, 16.848 timesteps/s
45.1% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 58.619     | 58.619     | 58.619     |   0.0 | 98.76
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.24445    | 0.24445    | 0.24445    |   0.0 |  0.41
Output  | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 |   0.0 |  0.00
Modify  | 0.44142    | 0.44142    | 0.44142    |   0.0 |  0.74
Other   |            | 0.04831    |            |       |  0.08

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    21327 ave 21327 max 21327 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:  4.95259e+06 ave 4.95259e+06 max 4.95259e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 4952586
Ave neighs/atom = 1238.15
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_T333.15.out"  else  "print 'not_converged'  file output/vol_T333.15.out"
print '${V}'  file output/vol_T333.15.out
117047.863957816

print "LAMMPS calculation completed"
LAMMPS calculation completed
quit 0