# 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 = 0.000365019 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 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 = 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   -1489.9172   -1489.9172   -1576.0002   -1576.0002       333.15       333.15    231588.64    231588.64    397.02668    397.02668 
    1000   -1372.3022   -1372.3022   -1460.5685   -1460.5685     341.5998     341.5998    247441.09    247441.09   -61.297097   -61.297097 
Loop time of 3.91337 on 1 procs for 1000 steps with 2000 atoms

Performance: 22.078 ns/day, 1.087 hours/ns, 255.534 timesteps/s
48.8% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 3.5965     | 3.5965     | 3.5965     |   0.0 | 91.90
Neigh   | 0.043229   | 0.043229   | 0.043229   |   0.0 |  1.10
Comm    | 0.091302   | 0.091302   | 0.091302   |   0.0 |  2.33
Output  | 4.2915e-05 | 4.2915e-05 | 4.2915e-05 |   0.0 |  0.00
Modify  | 0.15224    | 0.15224    | 0.15224    |   0.0 |  3.89
Other   |            | 0.03001    |            |       |  0.77

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    2719 ave 2719 max 2719 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:  64616 ave 64616 max 64616 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 64616
Ave neighs/atom = 32.308
Neighbor list builds = 7
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   -1372.3022   -1372.3022   -1460.5685   -1460.5685     341.5998     341.5998    247441.09    247441.09   -61.297097   -61.297097 
    2000   -1369.6642   -1369.6642   -1456.6788   -1456.6788    336.75532    336.75532    246508.02    246508.02    12.997682    12.997682 
Loop time of 8.33632 on 1 procs for 1000 steps with 2000 atoms

Performance: 10.364 ns/day, 2.316 hours/ns, 119.957 timesteps/s
24.2% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 7.7977     | 7.7977     | 7.7977     |   0.0 | 93.54
Neigh   | 0.04887    | 0.04887    | 0.04887    |   0.0 |  0.59
Comm    | 0.079954   | 0.079954   | 0.079954   |   0.0 |  0.96
Output  | 4.0054e-05 | 4.0054e-05 | 4.0054e-05 |   0.0 |  0.00
Modify  | 0.32092    | 0.32092    | 0.32092    |   0.0 |  3.85
Other   |            | 0.08886    |            |       |  1.07

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    2702 ave 2702 max 2702 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 
    2000   -1369.6642   -1369.6642   -1456.6788   -1456.6788    336.75532    336.75532    246508.02    246508.02    12.997682    12.997682 
    3000   -1379.2892   -1379.2892   -1464.5994   -1464.5994    330.15915    330.15915    245369.03    245369.03    4.5746439    4.5746439 
Loop time of 8.50629 on 1 procs for 1000 steps with 2000 atoms

Performance: 10.157 ns/day, 2.363 hours/ns, 117.560 timesteps/s
23.5% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 7.8777     | 7.8777     | 7.8777     |   0.0 | 92.61
Neigh   | 0.078716   | 0.078716   | 0.078716   |   0.0 |  0.93
Comm    | 0.080419   | 0.080419   | 0.080419   |   0.0 |  0.95
Output  | 4.1008e-05 | 4.1008e-05 | 4.1008e-05 |   0.0 |  0.00
Modify  | 0.42817    | 0.42817    | 0.42817    |   0.0 |  5.03
Other   |            | 0.0412     |            |       |  0.48

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    2660 ave 2660 max 2660 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:  65150 ave 65150 max 65150 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 65150
Ave neighs/atom = 32.575
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 
    3000   -1379.2892   -1379.2892   -1464.5994   -1464.5994    330.15915    330.15915    245369.03    245369.03    4.5746439    4.5746439 
    4000   -1383.4422   -1383.4422   -1468.7721   -1468.7721    330.23547    330.23547    245433.58    245433.58   -13.429865   -13.429865 
Loop time of 9.0256 on 1 procs for 1000 steps with 2000 atoms

Performance: 9.573 ns/day, 2.507 hours/ns, 110.796 timesteps/s
23.4% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 8.3816     | 8.3816     | 8.3816     |   0.0 | 92.86
Neigh   | 0.081932   | 0.081932   | 0.081932   |   0.0 |  0.91
Comm    | 0.050193   | 0.050193   | 0.050193   |   0.0 |  0.56
Output  | 4.1008e-05 | 4.1008e-05 | 4.1008e-05 |   0.0 |  0.00
Modify  | 0.50047    | 0.50047    | 0.50047    |   0.0 |  5.54
Other   |            | 0.0114     |            |       |  0.13

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    2688 ave 2688 max 2688 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:  65392 ave 65392 max 65392 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 65392
Ave neighs/atom = 32.696
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 
    4000   -1383.4422   -1383.4422   -1468.7721   -1468.7721    330.23547    330.23547    245433.58    245433.58   -13.429865   -13.429865 
    5000   -1381.9001   -1381.9001   -1468.8376   -1468.8376    336.45748    336.45748    244400.25    244400.25    64.347836    64.347836 
Loop time of 9.29404 on 1 procs for 1000 steps with 2000 atoms

Performance: 9.296 ns/day, 2.582 hours/ns, 107.596 timesteps/s
22.3% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 8.6105     | 8.6105     | 8.6105     |   0.0 | 92.65
Neigh   | 0.18908    | 0.18908    | 0.18908    |   0.0 |  2.03
Comm    | 0.080836   | 0.080836   | 0.080836   |   0.0 |  0.87
Output  | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 |   0.0 |  0.00
Modify  | 0.33196    | 0.33196    | 0.33196    |   0.0 |  3.57
Other   |            | 0.08165    |            |       |  0.88

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    2707 ave 2707 max 2707 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:  65592 ave 65592 max 65592 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 65592
Ave neighs/atom = 32.796
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 = 333.821642394813, Press = 49.3883324158407
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   -1381.9001   -1381.9001   -1468.8376   -1468.8376    336.45748    336.45748    244400.25    244400.25    64.347836    64.347836 
    6000   -1387.6677   -1387.6677   -1473.2245   -1473.2245    331.11358    331.11358    243160.46    243160.46    135.24684    135.24684 
Loop time of 8.91257 on 1 procs for 1000 steps with 2000 atoms

Performance: 9.694 ns/day, 2.476 hours/ns, 112.201 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    | 8.242      | 8.242      | 8.242      |   0.0 | 92.48
Neigh   | 0.092356   | 0.092356   | 0.092356   |   0.0 |  1.04
Comm    | 0.17069    | 0.17069    | 0.17069    |   0.0 |  1.92
Output  | 3.0041e-05 | 3.0041e-05 | 3.0041e-05 |   0.0 |  0.00
Modify  | 0.39614    | 0.39614    | 0.39614    |   0.0 |  4.44
Other   |            | 0.01135    |            |       |  0.13

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    2804 ave 2804 max 2804 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:  66232 ave 66232 max 66232 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 66232
Ave neighs/atom = 33.116
Neighbor list builds = 7
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 = 333.903947766176, Press = 3.13277932230761
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   -1387.6677   -1387.6677   -1473.2245   -1473.2245    331.11358    331.11358    243160.46    243160.46    135.24684    135.24684 
    7000   -1388.3086   -1388.3086   -1476.2944   -1476.2944    340.51415    340.51415    243588.39    243588.39    72.777343    72.777343 
Loop time of 8.61136 on 1 procs for 1000 steps with 2000 atoms

Performance: 10.033 ns/day, 2.392 hours/ns, 116.126 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    | 7.8914     | 7.8914     | 7.8914     |   0.0 | 91.64
Neigh   | 0.12916    | 0.12916    | 0.12916    |   0.0 |  1.50
Comm    | 0.11063    | 0.11063    | 0.11063    |   0.0 |  1.28
Output  | 2.2173e-05 | 2.2173e-05 | 2.2173e-05 |   0.0 |  0.00
Modify  | 0.40905    | 0.40905    | 0.40905    |   0.0 |  4.75
Other   |            | 0.07107    |            |       |  0.83

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    2786 ave 2786 max 2786 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:  65576 ave 65576 max 65576 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 65576
Ave neighs/atom = 32.788
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 = 333.058221300023, Press = 3.83003649388684
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   -1388.3086   -1388.3086   -1476.2944   -1476.2944    340.51415    340.51415    243588.39    243588.39    72.777343    72.777343 
    8000    -1387.158    -1387.158   -1475.8541   -1475.8541    343.26327    343.26327     243831.1     243831.1    57.119615    57.119615 
Loop time of 8.64582 on 1 procs for 1000 steps with 2000 atoms

Performance: 9.993 ns/day, 2.402 hours/ns, 115.663 timesteps/s
23.4% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 8.0665     | 8.0665     | 8.0665     |   0.0 | 93.30
Neigh   | 0.049241   | 0.049241   | 0.049241   |   0.0 |  0.57
Comm    | 0.14027    | 0.14027    | 0.14027    |   0.0 |  1.62
Output  | 3.314e-05  | 3.314e-05  | 3.314e-05  |   0.0 |  0.00
Modify  | 0.33863    | 0.33863    | 0.33863    |   0.0 |  3.92
Other   |            | 0.05112    |            |       |  0.59

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    2758 ave 2758 max 2758 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:  65458 ave 65458 max 65458 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 65458
Ave neighs/atom = 32.729
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 = 333.081692321501, Press = 2.06607351614707
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    -1387.158    -1387.158   -1475.8541   -1475.8541    343.26327    343.26327     243831.1     243831.1    57.119615    57.119615 
    9000   -1387.0531   -1387.0531   -1472.5671   -1472.5671    330.94815    330.94815    245435.78    245435.78   -36.695549   -36.695549 
Loop time of 8.92175 on 1 procs for 1000 steps with 2000 atoms

Performance: 9.684 ns/day, 2.478 hours/ns, 112.086 timesteps/s
23.9% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 8.3731     | 8.3731     | 8.3731     |   0.0 | 93.85
Neigh   | 0.069717   | 0.069717   | 0.069717   |   0.0 |  0.78
Comm    | 0.050592   | 0.050592   | 0.050592   |   0.0 |  0.57
Output  | 3.0994e-05 | 3.0994e-05 | 3.0994e-05 |   0.0 |  0.00
Modify  | 0.37584    | 0.37584    | 0.37584    |   0.0 |  4.21
Other   |            | 0.05246    |            |       |  0.59

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    2750 ave 2750 max 2750 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:  65146 ave 65146 max 65146 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 65146
Ave neighs/atom = 32.573
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 = 333.421861195863, Press = 1.34806115992549
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   -1387.0531   -1387.0531   -1472.5671   -1472.5671    330.94815    330.94815    245435.78    245435.78   -36.695549   -36.695549 
   10000   -1391.1154   -1391.1154   -1477.8619   -1477.8619    335.71808    335.71808    244771.86    244771.86   -39.877059   -39.877059 
Loop time of 8.14991 on 1 procs for 1000 steps with 2000 atoms

Performance: 10.601 ns/day, 2.264 hours/ns, 122.701 timesteps/s
24.8% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 7.648      | 7.648      | 7.648      |   0.0 | 93.84
Neigh   | 0.05898    | 0.05898    | 0.05898    |   0.0 |  0.72
Comm    | 0.10092    | 0.10092    | 0.10092    |   0.0 |  1.24
Output  | 5.0068e-05 | 5.0068e-05 | 5.0068e-05 |   0.0 |  0.00
Modify  | 0.27057    | 0.27057    | 0.27057    |   0.0 |  3.32
Other   |            | 0.07139    |            |       |  0.88

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    2768 ave 2768 max 2768 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:  65180 ave 65180 max 65180 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 65180
Ave neighs/atom = 32.59
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 = 333.180995990053, Press = 1.35307112255746
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   -1391.1154   -1391.1154   -1477.8619   -1477.8619    335.71808    335.71808    244771.86    244771.86   -39.877059   -39.877059 
   11000   -1388.6999   -1388.6999   -1474.8278   -1474.8278     333.3239     333.3239    245490.61    245490.61   -72.938722   -72.938722 
Loop time of 8.75585 on 1 procs for 1000 steps with 2000 atoms

Performance: 9.868 ns/day, 2.432 hours/ns, 114.209 timesteps/s
23.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 7.9294     | 7.9294     | 7.9294     |   0.0 | 90.56
Neigh   | 0.10233    | 0.10233    | 0.10233    |   0.0 |  1.17
Comm    | 0.060102   | 0.060102   | 0.060102   |   0.0 |  0.69
Output  | 6.2943e-05 | 6.2943e-05 | 6.2943e-05 |   0.0 |  0.00
Modify  | 0.62266    | 0.62266    | 0.62266    |   0.0 |  7.11
Other   |            | 0.04133    |            |       |  0.47

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    2738 ave 2738 max 2738 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:  64744 ave 64744 max 64744 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 64744
Ave neighs/atom = 32.372
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 = 333.156346955318, Press = -0.234034799261206
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   -1388.6999   -1388.6999   -1474.8278   -1474.8278     333.3239     333.3239    245490.61    245490.61   -72.938722   -72.938722 
   12000   -1388.0515   -1388.0515   -1474.8238   -1474.8238    335.81766    335.81766    244755.84    244755.84   -17.930859   -17.930859 
Loop time of 8.45847 on 1 procs for 1000 steps with 2000 atoms

Performance: 10.215 ns/day, 2.350 hours/ns, 118.225 timesteps/s
23.6% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 8.0017     | 8.0017     | 8.0017     |   0.0 | 94.60
Neigh   | 0.089184   | 0.089184   | 0.089184   |   0.0 |  1.05
Comm    | 0.020204   | 0.020204   | 0.020204   |   0.0 |  0.24
Output  | 3.0041e-05 | 3.0041e-05 | 3.0041e-05 |   0.0 |  0.00
Modify  | 0.33614    | 0.33614    | 0.33614    |   0.0 |  3.97
Other   |            | 0.01123    |            |       |  0.13

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    2769 ave 2769 max 2769 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:  65038 ave 65038 max 65038 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 65038
Ave neighs/atom = 32.519
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 = 332.814413143955, Press = -0.124336568835112
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   -1388.0515   -1388.0515   -1474.8238   -1474.8238    335.81766    335.81766    244755.84    244755.84   -17.930859   -17.930859 
   13000   -1387.4201   -1387.4201   -1474.4073   -1474.4073    336.64948    336.64948    243910.49    243910.49    73.753481    73.753481 
Loop time of 8.29771 on 1 procs for 1000 steps with 2000 atoms

Performance: 10.413 ns/day, 2.305 hours/ns, 120.515 timesteps/s
23.9% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 7.6542     | 7.6542     | 7.6542     |   0.0 | 92.24
Neigh   | 0.10318    | 0.10318    | 0.10318    |   0.0 |  1.24
Comm    | 0.020652   | 0.020652   | 0.020652   |   0.0 |  0.25
Output  | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 |   0.0 |  0.00
Modify  | 0.50837    | 0.50837    | 0.50837    |   0.0 |  6.13
Other   |            | 0.01129    |            |       |  0.14

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    2793 ave 2793 max 2793 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:  65494 ave 65494 max 65494 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 65494
Ave neighs/atom = 32.747
Neighbor list builds = 7
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 = 332.852887920625, Press = -0.449426537630808
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   -1387.4201   -1387.4201   -1474.4073   -1474.4073    336.64948    336.64948    243910.49    243910.49    73.753481    73.753481 
   14000   -1389.2108   -1389.2108   -1475.4311   -1475.4311    333.68134    333.68134    243265.64    243265.64    115.26668    115.26668 
Loop time of 8.72206 on 1 procs for 1000 steps with 2000 atoms

Performance: 9.906 ns/day, 2.423 hours/ns, 114.652 timesteps/s
22.8% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 8.1615     | 8.1615     | 8.1615     |   0.0 | 93.57
Neigh   | 0.05837    | 0.05837    | 0.05837    |   0.0 |  0.67
Comm    | 0.13335    | 0.13335    | 0.13335    |   0.0 |  1.53
Output  | 4.0054e-05 | 4.0054e-05 | 4.0054e-05 |   0.0 |  0.00
Modify  | 0.34445    | 0.34445    | 0.34445    |   0.0 |  3.95
Other   |            | 0.02434    |            |       |  0.28

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    2792 ave 2792 max 2792 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:  65154 ave 65154 max 65154 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 65154
Ave neighs/atom = 32.577
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 = 332.574961900941, Press = 0.233432709998596
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   -1389.2108   -1389.2108   -1475.4311   -1475.4311    333.68134    333.68134    243265.64    243265.64    115.26668    115.26668 
   15000   -1393.1236   -1393.1236   -1478.4901   -1478.4901     330.3771     330.3771    243470.45    243470.45     71.36809     71.36809 
Loop time of 8.1873 on 1 procs for 1000 steps with 2000 atoms

Performance: 10.553 ns/day, 2.274 hours/ns, 122.140 timesteps/s
24.3% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 7.5999     | 7.5999     | 7.5999     |   0.0 | 92.83
Neigh   | 0.07869    | 0.07869    | 0.07869    |   0.0 |  0.96
Comm    | 0.019814   | 0.019814   | 0.019814   |   0.0 |  0.24
Output  | 3.0041e-05 | 3.0041e-05 | 3.0041e-05 |   0.0 |  0.00
Modify  | 0.44745    | 0.44745    | 0.44745    |   0.0 |  5.47
Other   |            | 0.04141    |            |       |  0.51

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    2739 ave 2739 max 2739 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:  64938 ave 64938 max 64938 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 64938
Ave neighs/atom = 32.469
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 = 332.765245042365, Press = 0.12770626745134
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 
   15000   -1393.1236   -1393.1236   -1478.4901   -1478.4901     330.3771     330.3771    243470.45    243470.45     71.36809     71.36809 
   16000   -1386.5401   -1386.5401   -1473.5361   -1473.5361     336.6834     336.6834    244805.63    244805.63    31.621966    31.621966 
Loop time of 8.28768 on 1 procs for 1000 steps with 2000 atoms

Performance: 10.425 ns/day, 2.302 hours/ns, 120.661 timesteps/s
23.9% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 7.7575     | 7.7575     | 7.7575     |   0.0 | 93.60
Neigh   | 0.10439    | 0.10439    | 0.10439    |   0.0 |  1.26
Comm    | 0.050103   | 0.050103   | 0.050103   |   0.0 |  0.60
Output  | 3.0041e-05 | 3.0041e-05 | 3.0041e-05 |   0.0 |  0.00
Modify  | 0.36473    | 0.36473    | 0.36473    |   0.0 |  4.40
Other   |            | 0.01095    |            |       |  0.13

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    2788 ave 2788 max 2788 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:  65022 ave 65022 max 65022 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 65022
Ave neighs/atom = 32.511
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 = 332.643616621378, Press = 0.574709168521698
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 
   16000   -1386.5401   -1386.5401   -1473.5361   -1473.5361     336.6834     336.6834    244805.63    244805.63    31.621966    31.621966 
   17000   -1388.9752   -1388.9752   -1475.3857   -1475.3857    334.41784    334.41784    243919.25    243919.25    52.222599    52.222599 
Loop time of 8.35307 on 1 procs for 1000 steps with 2000 atoms

Performance: 10.344 ns/day, 2.320 hours/ns, 119.716 timesteps/s
24.3% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 7.8078     | 7.8078     | 7.8078     |   0.0 | 93.47
Neigh   | 0.049284   | 0.049284   | 0.049284   |   0.0 |  0.59
Comm    | 0.032821   | 0.032821   | 0.032821   |   0.0 |  0.39
Output  | 2.8849e-05 | 2.8849e-05 | 2.8849e-05 |   0.0 |  0.00
Modify  | 0.3909     | 0.3909     | 0.3909     |   0.0 |  4.68
Other   |            | 0.07221    |            |       |  0.86

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    2779 ave 2779 max 2779 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:  65562 ave 65562 max 65562 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 65562
Ave neighs/atom = 32.781
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 = 332.632944239444, Press = 0.545231809801528
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 
   17000   -1388.9752   -1388.9752   -1475.3857   -1475.3857    334.41784    334.41784    243919.25    243919.25    52.222599    52.222599 
   18000   -1389.7503   -1389.7503   -1473.8455   -1473.8455    325.45718    325.45718    244323.18    244323.18    7.5660063    7.5660063 
Loop time of 8.39371 on 1 procs for 1000 steps with 2000 atoms

Performance: 10.293 ns/day, 2.332 hours/ns, 119.137 timesteps/s
24.4% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 7.8542     | 7.8542     | 7.8542     |   0.0 | 93.57
Neigh   | 0.059203   | 0.059203   | 0.059203   |   0.0 |  0.71
Comm    | 0.050093   | 0.050093   | 0.050093   |   0.0 |  0.60
Output  | 2.8849e-05 | 2.8849e-05 | 2.8849e-05 |   0.0 |  0.00
Modify  | 0.41885    | 0.41885    | 0.41885    |   0.0 |  4.99
Other   |            | 0.0113     |            |       |  0.13

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    2759 ave 2759 max 2759 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 = 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 = 332.824128936357, Press = 0.441653644664362
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 
   18000   -1389.7503   -1389.7503   -1473.8455   -1473.8455    325.45718    325.45718    244323.18    244323.18    7.5660063    7.5660063 
   19000   -1387.3863   -1387.3863   -1475.2005   -1475.2005    339.84974    339.84974    245387.19    245387.19   -36.160825   -36.160825 
Loop time of 8.85924 on 1 procs for 1000 steps with 2000 atoms

Performance: 9.753 ns/day, 2.461 hours/ns, 112.876 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    | 8.0051     | 8.0051     | 8.0051     |   0.0 | 90.36
Neigh   | 0.050122   | 0.050122   | 0.050122   |   0.0 |  0.57
Comm    | 0.063468   | 0.063468   | 0.063468   |   0.0 |  0.72
Output  | 3.0041e-05 | 3.0041e-05 | 3.0041e-05 |   0.0 |  0.00
Modify  | 0.61892    | 0.61892    | 0.61892    |   0.0 |  6.99
Other   |            | 0.1216     |            |       |  1.37

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    2772 ave 2772 max 2772 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:  64800 ave 64800 max 64800 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 64800
Ave neighs/atom = 32.4
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 = 332.761853715515, Press = -0.0105277624029897
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 
   19000   -1387.3863   -1387.3863   -1475.2005   -1475.2005    339.84974    339.84974    245387.19    245387.19   -36.160825   -36.160825 
   20000   -1384.2601   -1384.2601   -1472.7812   -1472.7812    342.58594    342.58594    244921.68    244921.68    18.368064    18.368064 
Loop time of 8.15086 on 1 procs for 1000 steps with 2000 atoms

Performance: 10.600 ns/day, 2.264 hours/ns, 122.686 timesteps/s
24.2% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 7.6433     | 7.6433     | 7.6433     |   0.0 | 93.77
Neigh   | 0.089262   | 0.089262   | 0.089262   |   0.0 |  1.10
Comm    | 0.079837   | 0.079837   | 0.079837   |   0.0 |  0.98
Output  | 2.8133e-05 | 2.8133e-05 | 2.8133e-05 |   0.0 |  0.00
Modify  | 0.29754    | 0.29754    | 0.29754    |   0.0 |  3.65
Other   |            | 0.04088    |            |       |  0.50

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    2761 ave 2761 max 2761 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:  64682 ave 64682 max 64682 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 64682
Ave neighs/atom = 32.341
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 = 332.868604897236, Press = -0.191585732198071
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 
   20000   -1384.2601   -1384.2601   -1472.7812   -1472.7812    342.58594    342.58594    244921.68    244921.68    18.368064    18.368064 
   21000   -1385.8643   -1385.8643    -1473.848    -1473.848    340.50622    340.50622    243852.61    243852.61    102.46619    102.46619 
Loop time of 8.34833 on 1 procs for 1000 steps with 2000 atoms

Performance: 10.349 ns/day, 2.319 hours/ns, 119.784 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    | 7.8603     | 7.8603     | 7.8603     |   0.0 | 94.15
Neigh   | 0.10839    | 0.10839    | 0.10839    |   0.0 |  1.30
Comm    | 0.049937   | 0.049937   | 0.049937   |   0.0 |  0.60
Output  | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 |   0.0 |  0.00
Modify  | 0.28856    | 0.28856    | 0.28856    |   0.0 |  3.46
Other   |            | 0.04112    |            |       |  0.49

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    2735 ave 2735 max 2735 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:  64992 ave 64992 max 64992 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 64992
Ave neighs/atom = 32.496
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"
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
244655.413753587

print "LAMMPS calculation completed"
LAMMPS calculation completed
quit 0