# 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 6.140999853610993*${_u_distance}
variable latticeconst_converted equal 6.140999853610993*1
lattice       bcc  ${latticeconst_converted}
lattice       bcc  6.14099985361099
Lattice spacing in x,y,z = 6.141 6.141 6.141
region        simbox  block 0 10 0 10 0 10 units lattice
create_box    1 simbox
Created orthogonal box = (0 0 0) to (61.41 61.41 61.41)
  1 by 1 by 1 MPI processor grid
create_atoms  1 box
Created 2000 atoms
  create_atoms CPU = 0.000290871 secs

variable mass_converted equal 132.90545*${_u_mass}
variable mass_converted equal 132.90545*1

# specify which KIM Model to use
pair_style    kim EAM_Dynamo_NicholAckland_2016v2_Cs__MO_144828415103_000
pair_coeff    * * Cs
mass          1 ${mass_converted}
mass          1 132.90545

# initial volume
variable      v equal vol      # assign formula
variable      V0 equal ${v}    # evaluate initial value
variable      V0 equal 231588.644659186    
variable      V0_metal equal ${V0}/(${_u_distance}*${_u_distance}*${_u_distance})
variable      V0_metal equal 231588.644659186/(${_u_distance}*${_u_distance}*${_u_distance})
variable      V0_metal equal 231588.644659186/(1*${_u_distance}*${_u_distance})
variable      V0_metal equal 231588.644659186/(1*1*${_u_distance})
variable      V0_metal equal 231588.644659186/(1*1*1)
variable      V0_metal_times1000 equal ${V0_metal}*1000
variable      V0_metal_times1000 equal 231588.644659186*1000

print "Initial system volume: ${V0_metal} Angstroms^3"
Initial system volume: 231588.644659186 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 = 9.9833
  ghost atom cutoff = 9.9833
  binsize = 4.99165, bins = 13 13 13
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 9.9833
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 3.325 | 3.325 | 3.325 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
       0   -1505.4207   -1505.4207   -1576.0002   -1576.0002       273.15       273.15    231588.64    231588.64    325.52265    325.52265 
    1000   -1409.1577   -1409.1577   -1482.4161   -1482.4161    283.51758    283.51758    243289.02    243289.02     -15.7627     -15.7627 
Loop time of 3.99815 on 1 procs for 1000 steps with 2000 atoms

Performance: 21.610 ns/day, 1.111 hours/ns, 250.116 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    | 3.6365     | 3.6365     | 3.6365     |   0.0 | 90.96
Neigh   | 0.04129    | 0.04129    | 0.04129    |   0.0 |  1.03
Comm    | 0.091671   | 0.091671   | 0.091671   |   0.0 |  2.29
Output  | 4.1962e-05 | 4.1962e-05 | 4.1962e-05 |   0.0 |  0.00
Modify  | 0.21631    | 0.21631    | 0.21631    |   0.0 |  5.41
Other   |            | 0.01228    |            |       |  0.31

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    2774 ave 2774 max 2774 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:  65378 ave 65378 max 65378 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 65378
Ave neighs/atom = 32.689
Neighbor list builds = 6
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 0, Press = 0
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 3.325 | 3.325 | 3.325 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    1000   -1409.1577   -1409.1577   -1482.4161   -1482.4161    283.51758    283.51758    243289.02    243289.02     -15.7627     -15.7627 
    2000   -1418.3704   -1418.3704   -1488.6664   -1488.6664    272.05304    272.05304    241133.25    241133.25    52.869403    52.869403 
Loop time of 8.41997 on 1 procs for 1000 steps with 2000 atoms

Performance: 10.261 ns/day, 2.339 hours/ns, 118.765 timesteps/s
23.8% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 7.9289     | 7.9289     | 7.9289     |   0.0 | 94.17
Neigh   | 0.09611    | 0.09611    | 0.09611    |   0.0 |  1.14
Comm    | 0.13999    | 0.13999    | 0.13999    |   0.0 |  1.66
Output  | 4.2915e-05 | 4.2915e-05 | 4.2915e-05 |   0.0 |  0.00
Modify  | 0.21377    | 0.21377    | 0.21377    |   0.0 |  2.54
Other   |            | 0.04114    |            |       |  0.49

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    2777 ave 2777 max 2777 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:  66634 ave 66634 max 66634 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 66634
Ave neighs/atom = 33.317
Neighbor list builds = 5
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) = 3.325 | 3.325 | 3.325 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    2000   -1418.3704   -1418.3704   -1488.6664   -1488.6664    272.05304    272.05304    241133.25    241133.25    52.869403    52.869403 
    3000   -1432.8351   -1432.8351   -1503.4584   -1503.4584    273.31929    273.31929    240711.24    240711.24   -7.4712616   -7.4712616 
Loop time of 8.22167 on 1 procs for 1000 steps with 2000 atoms

Performance: 10.509 ns/day, 2.284 hours/ns, 121.630 timesteps/s
24.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 7.7394     | 7.7394     | 7.7394     |   0.0 | 94.13
Neigh   | 0.046341   | 0.046341   | 0.046341   |   0.0 |  0.56
Comm    | 0.049453   | 0.049453   | 0.049453   |   0.0 |  0.60
Output  | 4.1962e-05 | 4.1962e-05 | 4.1962e-05 |   0.0 |  0.00
Modify  | 0.30093    | 0.30093    | 0.30093    |   0.0 |  3.66
Other   |            | 0.08555    |            |       |  1.04

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    2823 ave 2823 max 2823 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:  65710 ave 65710 max 65710 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 65710
Ave neighs/atom = 32.855
Neighbor list builds = 5
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) = 3.325 | 3.325 | 3.325 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    3000   -1432.8351   -1432.8351   -1503.4584   -1503.4584    273.31929    273.31929    240711.24    240711.24   -7.4712616   -7.4712616 
    4000   -1426.6413   -1426.6413   -1496.4087   -1496.4087     270.0069     270.0069    241887.99    241887.99   -41.398216   -41.398216 
Loop time of 8.61373 on 1 procs for 1000 steps with 2000 atoms

Performance: 10.030 ns/day, 2.393 hours/ns, 116.094 timesteps/s
23.8% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 8.2733     | 8.2733     | 8.2733     |   0.0 | 96.05
Neigh   | 0.042576   | 0.042576   | 0.042576   |   0.0 |  0.49
Comm    | 0.030404   | 0.030404   | 0.030404   |   0.0 |  0.35
Output  | 4.4823e-05 | 4.4823e-05 | 4.4823e-05 |   0.0 |  0.00
Modify  | 0.25613    | 0.25613    | 0.25613    |   0.0 |  2.97
Other   |            | 0.01132    |            |       |  0.13

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    2805 ave 2805 max 2805 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:  65530 ave 65530 max 65530 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 65530
Ave neighs/atom = 32.765
Neighbor list builds = 5
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) = 3.325 | 3.325 | 3.325 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    4000   -1426.6413   -1426.6413   -1496.4087   -1496.4087     270.0069     270.0069    241887.99    241887.99   -41.398216   -41.398216 
    5000   -1424.6047   -1424.6047   -1495.4875   -1495.4875    274.32375    274.32375     240871.6     240871.6    46.141129    46.141129 
Loop time of 8.32315 on 1 procs for 1000 steps with 2000 atoms

Performance: 10.381 ns/day, 2.312 hours/ns, 120.147 timesteps/s
25.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 7.7964     | 7.7964     | 7.7964     |   0.0 | 93.67
Neigh   | 0.097197   | 0.097197   | 0.097197   |   0.0 |  1.17
Comm    | 0.11982    | 0.11982    | 0.11982    |   0.0 |  1.44
Output  | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 |   0.0 |  0.00
Modify  | 0.29775    | 0.29775    | 0.29775    |   0.0 |  3.58
Other   |            | 0.01198    |            |       |  0.14

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    2799 ave 2799 max 2799 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:  65460 ave 65460 max 65460 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 65460
Ave neighs/atom = 32.73
Neighbor list builds = 5
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 = 274.27184670856, Press = -6.74192351514618
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 3.325 | 3.325 | 3.325 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    5000   -1424.6047   -1424.6047   -1495.4875   -1495.4875    274.32375    274.32375     240871.6     240871.6    46.141129    46.141129 
    6000   -1427.9265   -1427.9265   -1498.3669   -1498.3669    272.61164    272.61164    241113.05    241113.05    15.509111    15.509111 
Loop time of 8.67438 on 1 procs for 1000 steps with 2000 atoms

Performance: 9.960 ns/day, 2.410 hours/ns, 115.282 timesteps/s
23.3% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 7.8368     | 7.8368     | 7.8368     |   0.0 | 90.34
Neigh   | 0.12617    | 0.12617    | 0.12617    |   0.0 |  1.45
Comm    | 0.050387   | 0.050387   | 0.050387   |   0.0 |  0.58
Output  | 3.0041e-05 | 3.0041e-05 | 3.0041e-05 |   0.0 |  0.00
Modify  | 0.55969    | 0.55969    | 0.55969    |   0.0 |  6.45
Other   |            | 0.1012     |            |       |  1.17

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    2853 ave 2853 max 2853 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:  65694 ave 65694 max 65694 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 65694
Ave neighs/atom = 32.847
Neighbor list builds = 5
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 = 273.51605384625, Press = 8.76004800529476
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 3.325 | 3.325 | 3.325 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    6000   -1427.9265   -1427.9265   -1498.3669   -1498.3669    272.61164    272.61164    241113.05    241113.05    15.509111    15.509111 
    7000   -1427.5768   -1427.5768   -1498.2428   -1498.2428    273.48483    273.48483       242129       242129   -82.039334   -82.039334 
Loop time of 8.67777 on 1 procs for 1000 steps with 2000 atoms

Performance: 9.956 ns/day, 2.410 hours/ns, 115.237 timesteps/s
22.7% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 8.1053     | 8.1053     | 8.1053     |   0.0 | 93.40
Neigh   | 0.049742   | 0.049742   | 0.049742   |   0.0 |  0.57
Comm    | 0.18389    | 0.18389    | 0.18389    |   0.0 |  2.12
Output  | 3.0041e-05 | 3.0041e-05 | 3.0041e-05 |   0.0 |  0.00
Modify  | 0.32805    | 0.32805    | 0.32805    |   0.0 |  3.78
Other   |            | 0.01073    |            |       |  0.12

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    2833 ave 2833 max 2833 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:  65212 ave 65212 max 65212 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 65212
Ave neighs/atom = 32.606
Neighbor list builds = 6
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 273.223910547448, Press = 1.58073789155478
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 3.325 | 3.325 | 3.325 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    7000   -1427.5768   -1427.5768   -1498.2428   -1498.2428    273.48483    273.48483       242129       242129   -82.039334   -82.039334 
    8000   -1427.3854   -1427.3854   -1497.3259   -1497.3259     270.6769     270.6769    240479.14    240479.14     65.69193     65.69193 
Loop time of 8.63639 on 1 procs for 1000 steps with 2000 atoms

Performance: 10.004 ns/day, 2.399 hours/ns, 115.789 timesteps/s
22.6% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 7.9184     | 7.9184     | 7.9184     |   0.0 | 91.69
Neigh   | 0.048873   | 0.048873   | 0.048873   |   0.0 |  0.57
Comm    | 0.30028    | 0.30028    | 0.30028    |   0.0 |  3.48
Output  | 2.8849e-05 | 2.8849e-05 | 2.8849e-05 |   0.0 |  0.00
Modify  | 0.33777    | 0.33777    | 0.33777    |   0.0 |  3.91
Other   |            | 0.03099    |            |       |  0.36

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    2814 ave 2814 max 2814 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:  65658 ave 65658 max 65658 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 65658
Ave neighs/atom = 32.829
Neighbor list builds = 6
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 272.498937391583, Press = -1.4764923903779
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 3.325 | 3.325 | 3.325 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    8000   -1427.3854   -1427.3854   -1497.3259   -1497.3259     270.6769     270.6769    240479.14    240479.14     65.69193     65.69193 
    9000   -1426.3354   -1426.3354   -1495.5402   -1495.5402    267.82958    267.82958    241454.91    241454.91     8.423253     8.423253 
Loop time of 9.17946 on 1 procs for 1000 steps with 2000 atoms

Performance: 9.412 ns/day, 2.550 hours/ns, 108.939 timesteps/s
23.1% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 8.4944     | 8.4944     | 8.4944     |   0.0 | 92.54
Neigh   | 0.097852   | 0.097852   | 0.097852   |   0.0 |  1.07
Comm    | 0.12224    | 0.12224    | 0.12224    |   0.0 |  1.33
Output  | 3.0041e-05 | 3.0041e-05 | 3.0041e-05 |   0.0 |  0.00
Modify  | 0.39342    | 0.39342    | 0.39342    |   0.0 |  4.29
Other   |            | 0.07154    |            |       |  0.78

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    2841 ave 2841 max 2841 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:  65730 ave 65730 max 65730 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 65730
Ave neighs/atom = 32.865
Neighbor list builds = 5
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 = 272.476786230113, Press = 2.25108894282715
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 3.325 | 3.325 | 3.325 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    9000   -1426.3354   -1426.3354   -1495.5402   -1495.5402    267.82958    267.82958    241454.91    241454.91     8.423253     8.423253 
   10000   -1425.7068   -1425.7068    -1495.268    -1495.268    269.20909    269.20909    241630.01    241630.01   -11.599931   -11.599931 
Loop time of 8.10687 on 1 procs for 1000 steps with 2000 atoms

Performance: 10.658 ns/day, 2.252 hours/ns, 123.352 timesteps/s
24.9% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 7.5968     | 7.5968     | 7.5968     |   0.0 | 93.71
Neigh   | 0.12649    | 0.12649    | 0.12649    |   0.0 |  1.56
Comm    | 0.060675   | 0.060675   | 0.060675   |   0.0 |  0.75
Output  | 6.0081e-05 | 6.0081e-05 | 6.0081e-05 |   0.0 |  0.00
Modify  | 0.31163    | 0.31163    | 0.31163    |   0.0 |  3.84
Other   |            | 0.01123    |            |       |  0.14

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    2807 ave 2807 max 2807 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:  65498 ave 65498 max 65498 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 65498
Ave neighs/atom = 32.749
Neighbor list builds = 5
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 = 272.737612413211, Press = 0.828452587868709
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 3.325 | 3.325 | 3.325 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   10000   -1425.7068   -1425.7068    -1495.268    -1495.268    269.20909    269.20909    241630.01    241630.01   -11.599931   -11.599931 
   11000   -1426.8769   -1426.8769   -1497.9579   -1497.9579    275.09088    275.09088    241425.42    241425.42   -8.0130658   -8.0130658 
Loop time of 8.60318 on 1 procs for 1000 steps with 2000 atoms

Performance: 10.043 ns/day, 2.390 hours/ns, 116.236 timesteps/s
23.2% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 8.0523     | 8.0523     | 8.0523     |   0.0 | 93.60
Neigh   | 0.086126   | 0.086126   | 0.086126   |   0.0 |  1.00
Comm    | 0.16999    | 0.16999    | 0.16999    |   0.0 |  1.98
Output  | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 |   0.0 |  0.00
Modify  | 0.28363    | 0.28363    | 0.28363    |   0.0 |  3.30
Other   |            | 0.01109    |            |       |  0.13

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    2842 ave 2842 max 2842 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:  65214 ave 65214 max 65214 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 65214
Ave neighs/atom = 32.607
Neighbor list builds = 5
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 = 272.834646996219, Press = 0.538360053024652
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 3.325 | 3.325 | 3.325 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   11000   -1426.8769   -1426.8769   -1497.9579   -1497.9579    275.09088    275.09088    241425.42    241425.42   -8.0130658   -8.0130658 
   12000    -1428.466    -1428.466   -1500.3936   -1500.3936    278.36706    278.36706    241610.83    241610.83   -4.4680007   -4.4680007 
Loop time of 8.55472 on 1 procs for 1000 steps with 2000 atoms

Performance: 10.100 ns/day, 2.376 hours/ns, 116.894 timesteps/s
23.1% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 8.198      | 8.198      | 8.198      |   0.0 | 95.83
Neigh   | 0.086224   | 0.086224   | 0.086224   |   0.0 |  1.01
Comm    | 0.040041   | 0.040041   | 0.040041   |   0.0 |  0.47
Output  | 2.8133e-05 | 2.8133e-05 | 2.8133e-05 |   0.0 |  0.00
Modify  | 0.21938    | 0.21938    | 0.21938    |   0.0 |  2.56
Other   |            | 0.01108    |            |       |  0.13

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    2826 ave 2826 max 2826 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:  64822 ave 64822 max 64822 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 64822
Ave neighs/atom = 32.411
Neighbor list builds = 5
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 = 272.94268428805, Press = 0.362079455504217
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 3.325 | 3.325 | 3.325 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   12000    -1428.466    -1428.466   -1500.3936   -1500.3936    278.36706    278.36706    241610.83    241610.83   -4.4680007   -4.4680007 
   13000   -1427.2224   -1427.2224   -1496.6429   -1496.6429    268.66446    268.66446    241430.68    241430.68    6.8704856    6.8704856 
Loop time of 8.2707 on 1 procs for 1000 steps with 2000 atoms

Performance: 10.447 ns/day, 2.297 hours/ns, 120.909 timesteps/s
23.8% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 7.7782     | 7.7782     | 7.7782     |   0.0 | 94.05
Neigh   | 0.046001   | 0.046001   | 0.046001   |   0.0 |  0.56
Comm    | 0.090538   | 0.090538   | 0.090538   |   0.0 |  1.09
Output  | 2.3127e-05 | 2.3127e-05 | 2.3127e-05 |   0.0 |  0.00
Modify  | 0.34501    | 0.34501    | 0.34501    |   0.0 |  4.17
Other   |            | 0.01089    |            |       |  0.13

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    2843 ave 2843 max 2843 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:  65266 ave 65266 max 65266 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 65266
Ave neighs/atom = 32.633
Neighbor list builds = 5
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 = 272.972078359593, Press = 0.497961317252424
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 3.325 | 3.325 | 3.325 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   13000   -1427.2224   -1427.2224   -1496.6429   -1496.6429    268.66446    268.66446    241430.68    241430.68    6.8704856    6.8704856 
   14000   -1424.2048   -1424.2048   -1496.8586   -1496.8586     281.1777     281.1777    241785.24    241785.24   -11.212782   -11.212782 
Loop time of 7.61089 on 1 procs for 1000 steps with 2000 atoms

Performance: 11.352 ns/day, 2.114 hours/ns, 131.391 timesteps/s
25.6% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 7.0365     | 7.0365     | 7.0365     |   0.0 | 92.45
Neigh   | 0.085401   | 0.085401   | 0.085401   |   0.0 |  1.12
Comm    | 0.11038    | 0.11038    | 0.11038    |   0.0 |  1.45
Output  | 2.8849e-05 | 2.8849e-05 | 2.8849e-05 |   0.0 |  0.00
Modify  | 0.33764    | 0.33764    | 0.33764    |   0.0 |  4.44
Other   |            | 0.04091    |            |       |  0.54

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    2822 ave 2822 max 2822 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:  65224 ave 65224 max 65224 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 65224
Ave neighs/atom = 32.612
Neighbor list builds = 5
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 = 273.227279349555, Press = 0.53469601504736
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 3.325 | 3.325 | 3.325 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   14000   -1424.2048   -1424.2048   -1496.8586   -1496.8586     281.1777     281.1777    241785.24    241785.24   -11.212782   -11.212782 
   15000   -1424.7628   -1424.7628   -1497.2503   -1497.2503    280.53428    280.53428    241763.27    241763.27   -3.2852541   -3.2852541 
Loop time of 8.30222 on 1 procs for 1000 steps with 2000 atoms

Performance: 10.407 ns/day, 2.306 hours/ns, 120.450 timesteps/s
23.7% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 7.685      | 7.685      | 7.685      |   0.0 | 92.57
Neigh   | 0.087012   | 0.087012   | 0.087012   |   0.0 |  1.05
Comm    | 0.050065   | 0.050065   | 0.050065   |   0.0 |  0.60
Output  | 2.8849e-05 | 2.8849e-05 | 2.8849e-05 |   0.0 |  0.00
Modify  | 0.43919    | 0.43919    | 0.43919    |   0.0 |  5.29
Other   |            | 0.04093    |            |       |  0.49

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    2823 ave 2823 max 2823 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:  65044 ave 65044 max 65044 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 65044
Ave neighs/atom = 32.522
Neighbor list builds = 5
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
241362.842788073

print "LAMMPS calculation completed"
LAMMPS calculation completed
quit 0