# Variables that can be adjusted by kim-lammps-preprocessor to switch unit sets for
# Simulator Models
variable _u_distance equal 1.0
variable _u_energy equal 1.0
variable _u_mass equal 1.0
variable _u_time equal 1.0
variable _u_pressure equal 1.0
variable _u_temperature equal 1.0

# This line may be swapped out by kim-lammps-preprocessor if running against a Simulator
# Model whose atom_style is not 'atomic'
atom_style atomic

# periodic boundary conditions along all three dimensions
boundary p p p

# Set neighbor skin
variable neigh_skin equal 2.0*${_u_distance}
variable neigh_skin equal 2.0*1
neighbor ${neigh_skin} bin
neighbor 2 bin

# create a supercell with cubic lattice (fcc, bcc, sc, or diamond)
# using 10*10*10 conventional (orthogonal) unit cells
variable latticeconst_converted equal 3.654274336993694*${_u_distance}
variable latticeconst_converted equal 3.654274336993694*1
lattice       bcc  ${latticeconst_converted}
lattice       bcc  3.65427433699369
Lattice spacing in x,y,z = 3.65427 3.65427 3.65427
region        simbox  block 0 10 0 10 0 10 units lattice
create_box    1 simbox
Created orthogonal box = (0 0 0) to (36.5427 36.5427 36.5427)
  1 by 1 by 1 MPI processor grid
create_atoms  1 box
Created 2000 atoms
  create_atoms CPU = 0.00022316 secs

variable mass_converted equal 22.98977*${_u_mass}
variable mass_converted equal 22.98977*1

# specify which KIM Model to use
pair_style    kim LJ_ElliottAkerson_2015_Universal__MO_959249795837_003
pair_coeff    * * Na
mass          1 ${mass_converted}
mass          1 22.98977

# initial volume
variable      v equal vol      # assign formula
variable      V0 equal ${v}    # evaluate initial value
variable      V0 equal 48798.1596979135    
variable      V0_metal equal ${V0}/(${_u_distance}*${_u_distance}*${_u_distance})
variable      V0_metal equal 48798.1596979135/(${_u_distance}*${_u_distance}*${_u_distance})
variable      V0_metal equal 48798.1596979135/(1*${_u_distance}*${_u_distance})
variable      V0_metal equal 48798.1596979135/(1*1*${_u_distance})
variable      V0_metal equal 48798.1596979135/(1*1*1)
variable      V0_metal_times1000 equal ${V0_metal}*1000
variable      V0_metal_times1000 equal 48798.1596979135*1000

print "Initial system volume: ${V0_metal} Angstroms^3"
Initial system volume: 48798.1596979135 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 = 4 4 4
  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) = 17.59 | 17.59 | 17.59 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
       0   -11642.801   -11642.801   -11728.884   -11728.884       333.15       333.15     48798.16     48798.16    1884.2274    1884.2274 
    1000    -11787.03    -11787.03   -11877.928   -11877.928    351.78387    351.78387     48585.93     48585.93    2709.8023    2709.8023 
Loop time of 43.0345 on 1 procs for 1000 steps with 2000 atoms

Performance: 2.008 ns/day, 11.954 hours/ns, 23.237 timesteps/s
35.3% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 41.363     | 41.363     | 41.363     |   0.0 | 96.12
Neigh   | 1.0826     | 1.0826     | 1.0826     |   0.0 |  2.52
Comm    | 0.20252    | 0.20252    | 0.20252    |   0.0 |  0.47
Output  | 3.6955e-05 | 3.6955e-05 | 3.6955e-05 |   0.0 |  0.00
Modify  | 0.30652    | 0.30652    | 0.30652    |   0.0 |  0.71
Other   |            | 0.07951    |            |       |  0.18

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    17141 ave 17141 max 17141 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:  2.96108e+06 ave 2.96108e+06 max 2.96108e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 2961080
Ave neighs/atom = 1480.54
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) = 17.97 | 17.97 | 17.97 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    1000    -11787.03    -11787.03   -11877.928   -11877.928    351.78387    351.78387     48585.93     48585.93    2709.8023    2709.8023 
    2000   -11805.234   -11805.234   -11892.622   -11892.622    338.20189    338.20189    48608.811    48608.811   -1128.2316   -1128.2316 
Loop time of 42.6983 on 1 procs for 1000 steps with 2000 atoms

Performance: 2.024 ns/day, 11.861 hours/ns, 23.420 timesteps/s
34.6% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 42.127     | 42.127     | 42.127     |   0.0 | 98.66
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.25763    | 0.25763    | 0.25763    |   0.0 |  0.60
Output  | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 |   0.0 |  0.00
Modify  | 0.27494    | 0.27494    | 0.27494    |   0.0 |  0.64
Other   |            | 0.0389     |            |       |  0.09

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    17227 ave 17227 max 17227 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:  2.96994e+06 ave 2.96994e+06 max 2.96994e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 2969940
Ave neighs/atom = 1484.97
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) = 17.97 | 17.97 | 17.97 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    2000   -11805.234   -11805.234   -11892.622   -11892.622    338.20189    338.20189    48608.811    48608.811   -1128.2316   -1128.2316 
    3000   -11802.657   -11802.657   -11889.455   -11889.455    335.91557    335.91557     48586.68     48586.68     734.0518     734.0518 
Loop time of 39.4471 on 1 procs for 1000 steps with 2000 atoms

Performance: 2.190 ns/day, 10.958 hours/ns, 25.350 timesteps/s
37.1% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 39.004     | 39.004     | 39.004     |   0.0 | 98.88
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.23706    | 0.23706    | 0.23706    |   0.0 |  0.60
Output  | 3.6955e-05 | 3.6955e-05 | 3.6955e-05 |   0.0 |  0.00
Modify  | 0.1671     | 0.1671     | 0.1671     |   0.0 |  0.42
Other   |            | 0.03857    |            |       |  0.10

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    17207 ave 17207 max 17207 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:  2.9679e+06 ave 2.9679e+06 max 2.9679e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 2967902
Ave neighs/atom = 1483.95
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
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) = 17.97 | 17.97 | 17.97 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    3000   -11802.657   -11802.657   -11889.455   -11889.455    335.91557    335.91557     48586.68     48586.68     734.0518     734.0518 
    4000   -11803.738   -11803.738   -11886.953   -11886.953    322.04942    322.04942    48626.075    48626.075   -1200.8646   -1200.8646 
Loop time of 37.3283 on 1 procs for 1000 steps with 2000 atoms

Performance: 2.315 ns/day, 10.369 hours/ns, 26.789 timesteps/s
39.3% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 36.804     | 36.804     | 36.804     |   0.0 | 98.60
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.29692    | 0.29692    | 0.29692    |   0.0 |  0.80
Output  | 3.6955e-05 | 3.6955e-05 | 3.6955e-05 |   0.0 |  0.00
Modify  | 0.17548    | 0.17548    | 0.17548    |   0.0 |  0.47
Other   |            | 0.05172    |            |       |  0.14

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    17217 ave 17217 max 17217 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:  2.9691e+06 ave 2.9691e+06 max 2.9691e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 2969104
Ave neighs/atom = 1484.55
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) = 17.97 | 17.97 | 17.97 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    4000   -11803.738   -11803.738   -11886.953   -11886.953    322.04942    322.04942    48626.075    48626.075   -1200.8646   -1200.8646 
    5000   -11804.717   -11804.717   -11891.244   -11891.244    334.86571    334.86571    48643.395    48643.395   -3136.8061   -3136.8061 
Loop time of 34.6874 on 1 procs for 1000 steps with 2000 atoms

Performance: 2.491 ns/day, 9.635 hours/ns, 28.829 timesteps/s
41.6% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 34.152     | 34.152     | 34.152     |   0.0 | 98.46
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.34584    | 0.34584    | 0.34584    |   0.0 |  1.00
Output  | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 |   0.0 |  0.00
Modify  | 0.17053    | 0.17053    | 0.17053    |   0.0 |  0.49
Other   |            | 0.01895    |            |       |  0.05

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    17199 ave 17199 max 17199 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:  2.96756e+06 ave 2.96756e+06 max 2.96756e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 2967556
Ave neighs/atom = 1483.78
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 = 336.340790571737, Press = -301.460312459593
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 17.97 | 17.97 | 17.97 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    5000   -11804.717   -11804.717   -11891.244   -11891.244    334.86571    334.86571    48643.395    48643.395   -3136.8061   -3136.8061 
    6000   -11800.219   -11800.219   -11887.575   -11887.575    338.07674    338.07674    48594.477    48594.477    817.81633    817.81633 
Loop time of 35.2138 on 1 procs for 1000 steps with 2000 atoms

Performance: 2.454 ns/day, 9.782 hours/ns, 28.398 timesteps/s
41.2% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 34.746     | 34.746     | 34.746     |   0.0 | 98.67
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.25616    | 0.25616    | 0.25616    |   0.0 |  0.73
Output  | 2.8849e-05 | 2.8849e-05 | 2.8849e-05 |   0.0 |  0.00
Modify  | 0.17297    | 0.17297    | 0.17297    |   0.0 |  0.49
Other   |            | 0.03899    |            |       |  0.11

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    17205 ave 17205 max 17205 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:  2.966e+06 ave 2.966e+06 max 2.966e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 2966004
Ave neighs/atom = 1483
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 = 332.997017138137, Press = -33.844932809983
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 17.97 | 17.97 | 17.97 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    6000   -11800.219   -11800.219   -11887.575   -11887.575    338.07674    338.07674    48594.477    48594.477    817.81633    817.81633 
    7000   -11803.564   -11803.564   -11889.767   -11889.767    333.61372    333.61372    48594.273    48594.273    388.40045    388.40045 
Loop time of 34.2606 on 1 procs for 1000 steps with 2000 atoms

Performance: 2.522 ns/day, 9.517 hours/ns, 29.188 timesteps/s
42.2% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 33.713     | 33.713     | 33.713     |   0.0 | 98.40
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.29567    | 0.29567    | 0.29567    |   0.0 |  0.86
Output  | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 |   0.0 |  0.00
Modify  | 0.21335    | 0.21335    | 0.21335    |   0.0 |  0.62
Other   |            | 0.03895    |            |       |  0.11

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    17227 ave 17227 max 17227 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:  2.96917e+06 ave 2.96917e+06 max 2.96917e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 2969168
Ave neighs/atom = 1484.58
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 = 333.218887155372, Press = -10.5031009414003
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 17.97 | 17.97 | 17.97 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    7000   -11803.564   -11803.564   -11889.767   -11889.767    333.61372    333.61372    48594.273    48594.273    388.40045    388.40045 
    8000   -11804.033   -11804.033   -11887.742   -11887.742     323.9597     323.9597    48579.582    48579.582    1567.1692    1567.1692 
Loop time of 34.4052 on 1 procs for 1000 steps with 2000 atoms

Performance: 2.511 ns/day, 9.557 hours/ns, 29.065 timesteps/s
41.9% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 33.909     | 33.909     | 33.909     |   0.0 | 98.56
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.15444    | 0.15444    | 0.15444    |   0.0 |  0.45
Output  | 2.1935e-05 | 2.1935e-05 | 2.1935e-05 |   0.0 |  0.00
Modify  | 0.28292    | 0.28292    | 0.28292    |   0.0 |  0.82
Other   |            | 0.05885    |            |       |  0.17

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    17205 ave 17205 max 17205 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:  2.96889e+06 ave 2.96889e+06 max 2.96889e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 2968892
Ave neighs/atom = 1484.45
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 = 333.160718327779, Press = 0.363287524353574
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 17.97 | 17.97 | 17.97 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    8000   -11804.033   -11804.033   -11887.742   -11887.742     323.9597     323.9597    48579.582    48579.582    1567.1692    1567.1692 
    9000   -11802.239   -11802.239   -11891.478   -11891.478    345.36652    345.36652    48609.867    48609.867   -875.14398   -875.14398 
Loop time of 34.698 on 1 procs for 1000 steps with 2000 atoms

Performance: 2.490 ns/day, 9.638 hours/ns, 28.820 timesteps/s
41.8% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 34.281     | 34.281     | 34.281     |   0.0 | 98.80
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.22589    | 0.22589    | 0.22589    |   0.0 |  0.65
Output  | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 |   0.0 |  0.00
Modify  | 0.1524     | 0.1524     | 0.1524     |   0.0 |  0.44
Other   |            | 0.03899    |            |       |  0.11

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    17229 ave 17229 max 17229 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:  2.97003e+06 ave 2.97003e+06 max 2.97003e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 2970032
Ave neighs/atom = 1485.02
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 = 333.036104797307, Press = 4.33922959286616
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 17.97 | 17.97 | 17.97 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    9000   -11802.239   -11802.239   -11891.478   -11891.478    345.36652    345.36652    48609.867    48609.867   -875.14398   -875.14398 
   10000    -11805.55    -11805.55   -11889.072   -11889.072    323.23962    323.23962    48646.477    48646.477   -2970.0434   -2970.0434 
Loop time of 35.7759 on 1 procs for 1000 steps with 2000 atoms

Performance: 2.415 ns/day, 9.938 hours/ns, 27.952 timesteps/s
40.5% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 35.308     | 35.308     | 35.308     |   0.0 | 98.69
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.21562    | 0.21562    | 0.21562    |   0.0 |  0.60
Output  | 2.8133e-05 | 2.8133e-05 | 2.8133e-05 |   0.0 |  0.00
Modify  | 0.23354    | 0.23354    | 0.23354    |   0.0 |  0.65
Other   |            | 0.01882    |            |       |  0.05

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    17201 ave 17201 max 17201 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:  2.96826e+06 ave 2.96826e+06 max 2.96826e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 2968260
Ave neighs/atom = 1484.13
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 = 332.560890024282, Press = 2.38366152877252
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 17.97 | 17.97 | 17.97 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   10000    -11805.55    -11805.55   -11889.072   -11889.072    323.23962    323.23962    48646.477    48646.477   -2970.0434   -2970.0434 
   11000   -11802.549   -11802.549   -11889.048   -11889.048     334.7605     334.7605    48628.296    48628.296   -1646.5361   -1646.5361 
Loop time of 34.4068 on 1 procs for 1000 steps with 2000 atoms

Performance: 2.511 ns/day, 9.557 hours/ns, 29.064 timesteps/s
42.1% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 33.639     | 33.639     | 33.639     |   0.0 | 97.77
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.35575    | 0.35575    | 0.35575    |   0.0 |  1.03
Output  | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 |   0.0 |  0.00
Modify  | 0.35356    | 0.35356    | 0.35356    |   0.0 |  1.03
Other   |            | 0.05888    |            |       |  0.17

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    17193 ave 17193 max 17193 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:  2.96633e+06 ave 2.96633e+06 max 2.96633e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 2966334
Ave neighs/atom = 1483.17
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 = 332.680148211415, Press = -1.74432453852986
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 17.97 | 17.97 | 17.97 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   11000   -11802.549   -11802.549   -11889.048   -11889.048     334.7605     334.7605    48628.296    48628.296   -1646.5361   -1646.5361 
   12000   -11803.868   -11803.868   -11889.355   -11889.355     330.8441     330.8441    48645.072    48645.072    -2836.903    -2836.903 
Loop time of 34.8791 on 1 procs for 1000 steps with 2000 atoms

Performance: 2.477 ns/day, 9.689 hours/ns, 28.670 timesteps/s
41.8% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 34.355     | 34.355     | 34.355     |   0.0 | 98.50
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.21147    | 0.21147    | 0.21147    |   0.0 |  0.61
Output  | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 |   0.0 |  0.00
Modify  | 0.24329    | 0.24329    | 0.24329    |   0.0 |  0.70
Other   |            | 0.06911    |            |       |  0.20

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    17193 ave 17193 max 17193 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:  2.96721e+06 ave 2.96721e+06 max 2.96721e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 2967214
Ave neighs/atom = 1483.61
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 = 332.707746663313, Press = -7.83778351447302
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 17.97 | 17.97 | 17.97 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   12000   -11803.868   -11803.868   -11889.355   -11889.355     330.8441     330.8441    48645.072    48645.072    -2836.903    -2836.903 
   13000   -11799.081   -11799.081   -11887.966   -11887.966    343.99602    343.99602    48573.873    48573.873    2109.8918    2109.8918 
Loop time of 35.5497 on 1 procs for 1000 steps with 2000 atoms

Performance: 2.430 ns/day, 9.875 hours/ns, 28.130 timesteps/s
40.4% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 35.043     | 35.043     | 35.043     |   0.0 | 98.58
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.21509    | 0.21509    | 0.21509    |   0.0 |  0.61
Output  | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 |   0.0 |  0.00
Modify  | 0.23251    | 0.23251    | 0.23251    |   0.0 |  0.65
Other   |            | 0.05885    |            |       |  0.17

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    17187 ave 17187 max 17187 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:  2.96627e+06 ave 2.96627e+06 max 2.96627e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 2966270
Ave neighs/atom = 1483.13
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 = 333.099191543416, Press = -2.04730860204629
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 17.97 | 17.97 | 17.97 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   13000   -11799.081   -11799.081   -11887.966   -11887.966    343.99602    343.99602    48573.873    48573.873    2109.8918    2109.8918 
   14000   -11805.679   -11805.679   -11888.449   -11888.449    320.32797    320.32797    48603.303    48603.303   -55.914044   -55.914044 
Loop time of 35.2055 on 1 procs for 1000 steps with 2000 atoms

Performance: 2.454 ns/day, 9.779 hours/ns, 28.405 timesteps/s
41.5% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 34.828     | 34.828     | 34.828     |   0.0 | 98.93
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.17608    | 0.17608    | 0.17608    |   0.0 |  0.50
Output  | 2.8849e-05 | 2.8849e-05 | 2.8849e-05 |   0.0 |  0.00
Modify  | 0.16267    | 0.16267    | 0.16267    |   0.0 |  0.46
Other   |            | 0.03894    |            |       |  0.11

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    17213 ave 17213 max 17213 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:  2.97005e+06 ave 2.97005e+06 max 2.97005e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 2970054
Ave neighs/atom = 1485.03
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 = 333.187563493116, Press = 0.256742639118162
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 17.97 | 17.97 | 17.97 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   14000   -11805.679   -11805.679   -11888.449   -11888.449    320.32797    320.32797    48603.303    48603.303   -55.914044   -55.914044 
   15000   -11799.296   -11799.296   -11888.081   -11888.081    343.60615    343.60615    48638.897    48638.897   -2260.9218   -2260.9218 
Loop time of 34.7049 on 1 procs for 1000 steps with 2000 atoms

Performance: 2.490 ns/day, 9.640 hours/ns, 28.814 timesteps/s
42.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 34.417     | 34.417     | 34.417     |   0.0 | 99.17
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.13582    | 0.13582    | 0.13582    |   0.0 |  0.39
Output  | 2.8849e-05 | 2.8849e-05 | 2.8849e-05 |   0.0 |  0.00
Modify  | 0.13284    | 0.13284    | 0.13284    |   0.0 |  0.38
Other   |            | 0.01883    |            |       |  0.05

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    17197 ave 17197 max 17197 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:  2.96871e+06 ave 2.96871e+06 max 2.96871e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 2968714
Ave neighs/atom = 1484.36
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 = 333.381702047575, Press = -3.12907870201211
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 17.97 | 17.97 | 17.97 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   15000   -11799.296   -11799.296   -11888.081   -11888.081    343.60615    343.60615    48638.897    48638.897   -2260.9218   -2260.9218 
   16000   -11805.033   -11805.033   -11889.719   -11889.719    327.74291    327.74291    48567.893    48567.893    2161.7401    2161.7401 
Loop time of 35.1065 on 1 procs for 1000 steps with 2000 atoms

Performance: 2.461 ns/day, 9.752 hours/ns, 28.485 timesteps/s
41.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 34.564     | 34.564     | 34.564     |   0.0 | 98.46
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.27558    | 0.27558    | 0.27558    |   0.0 |  0.78
Output  | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 |   0.0 |  0.00
Modify  | 0.2277     | 0.2277     | 0.2277     |   0.0 |  0.65
Other   |            | 0.03879    |            |       |  0.11

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    17199 ave 17199 max 17199 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:  2.96666e+06 ave 2.96666e+06 max 2.96666e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 2966656
Ave neighs/atom = 1483.33
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 = 333.510671518868, Press = -3.43400141591127
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 17.97 | 17.97 | 17.97 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   16000   -11805.033   -11805.033   -11889.719   -11889.719    327.74291    327.74291    48567.893    48567.893    2161.7401    2161.7401 
   17000    -11802.32    -11802.32   -11888.081   -11888.081    331.90652    331.90652    48551.064    48551.064    3360.5843    3360.5843 
Loop time of 35.7085 on 1 procs for 1000 steps with 2000 atoms

Performance: 2.420 ns/day, 9.919 hours/ns, 28.004 timesteps/s
40.4% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 35.202     | 35.202     | 35.202     |   0.0 | 98.58
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.24541    | 0.24541    | 0.24541    |   0.0 |  0.69
Output  | 2.2888e-05 | 2.2888e-05 | 2.2888e-05 |   0.0 |  0.00
Modify  | 0.22244    | 0.22244    | 0.22244    |   0.0 |  0.62
Other   |            | 0.03878    |            |       |  0.11

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    17255 ave 17255 max 17255 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:  2.97082e+06 ave 2.97082e+06 max 2.97082e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 2970822
Ave neighs/atom = 1485.41
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 = 333.357015722322, Press = -2.95658283317629
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 17.97 | 17.97 | 17.97 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   17000    -11802.32    -11802.32   -11888.081   -11888.081    331.90652    331.90652    48551.064    48551.064    3360.5843    3360.5843 
   18000   -11806.463   -11806.463   -11892.508   -11892.508     333.0057     333.0057     48520.05     48520.05    4791.6437    4791.6437 
Loop time of 35.0453 on 1 procs for 1000 steps with 2000 atoms

Performance: 2.465 ns/day, 9.735 hours/ns, 28.534 timesteps/s
41.5% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 34.574     | 34.574     | 34.574     |   0.0 | 98.65
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.26023    | 0.26023    | 0.26023    |   0.0 |  0.74
Output  | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 |   0.0 |  0.00
Modify  | 0.17259    | 0.17259    | 0.17259    |   0.0 |  0.49
Other   |            | 0.03891    |            |       |  0.11

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    17213 ave 17213 max 17213 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:  2.97147e+06 ave 2.97147e+06 max 2.97147e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 2971470
Ave neighs/atom = 1485.73
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 = 333.151658776441, Press = 0.799026974003476
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 17.97 | 17.97 | 17.97 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   18000   -11806.463   -11806.463   -11892.508   -11892.508     333.0057     333.0057     48520.05     48520.05    4791.6437    4791.6437 
   19000   -11802.422   -11802.422    -11889.02    -11889.02    335.14165    335.14165    48585.518    48585.518     1085.042     1085.042 
Loop time of 34.5754 on 1 procs for 1000 steps with 2000 atoms

Performance: 2.499 ns/day, 9.604 hours/ns, 28.922 timesteps/s
41.7% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 33.971     | 33.971     | 33.971     |   0.0 | 98.25
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.37177    | 0.37177    | 0.37177    |   0.0 |  1.08
Output  | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 |   0.0 |  0.00
Modify  | 0.19309    | 0.19309    | 0.19309    |   0.0 |  0.56
Other   |            | 0.03907    |            |       |  0.11

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    17239 ave 17239 max 17239 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:  2.97391e+06 ave 2.97391e+06 max 2.97391e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 2973914
Ave neighs/atom = 1486.96
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 = 333.009841218377, Press = 1.14482547282198
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 17.97 | 17.97 | 17.97 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   19000   -11802.422   -11802.422    -11889.02    -11889.02    335.14165    335.14165    48585.518    48585.518     1085.042     1085.042 
   20000   -11806.324   -11806.324   -11889.523   -11889.523    321.98948    321.98948    48617.333    48617.333   -1106.2638   -1106.2638 
Loop time of 36.9296 on 1 procs for 1000 steps with 2000 atoms

Performance: 2.340 ns/day, 10.258 hours/ns, 27.079 timesteps/s
39.1% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 36.379     | 36.379     | 36.379     |   0.0 | 98.51
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.25654    | 0.25654    | 0.25654    |   0.0 |  0.69
Output  | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 |   0.0 |  0.00
Modify  | 0.25489    | 0.25489    | 0.25489    |   0.0 |  0.69
Other   |            | 0.03879    |            |       |  0.11

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    17245 ave 17245 max 17245 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:  2.96935e+06 ave 2.96935e+06 max 2.96935e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 2969350
Ave neighs/atom = 1484.67
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 = 332.881133485708, Press = -0.177081907405516
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 17.97 | 17.97 | 17.97 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   20000   -11806.324   -11806.324   -11889.523   -11889.523    321.98948    321.98948    48617.333    48617.333   -1106.2638   -1106.2638 
   21000   -11801.083   -11801.083   -11888.343   -11888.343    337.70754    337.70754    48625.235    48625.235   -1368.2032   -1368.2032 
Loop time of 40.546 on 1 procs for 1000 steps with 2000 atoms

Performance: 2.131 ns/day, 11.263 hours/ns, 24.663 timesteps/s
35.8% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 40.031     | 40.031     | 40.031     |   0.0 | 98.73
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.26513    | 0.26513    | 0.26513    |   0.0 |  0.65
Output  | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 |   0.0 |  0.00
Modify  | 0.21083    | 0.21083    | 0.21083    |   0.0 |  0.52
Other   |            | 0.03899    |            |       |  0.10

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    17213 ave 17213 max 17213 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:  2.9677e+06 ave 2.9677e+06 max 2.9677e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 2967696
Ave neighs/atom = 1483.85
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 332.882819741484, Press = -1.21268118330372
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 17.97 | 17.97 | 17.97 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   21000   -11801.083   -11801.083   -11888.343   -11888.343    337.70754    337.70754    48625.235    48625.235   -1368.2032   -1368.2032 
   22000   -11803.413   -11803.413   -11889.082   -11889.082    331.54523    331.54523     48658.14     48658.14   -3629.4592   -3629.4592 
Loop time of 41.8997 on 1 procs for 1000 steps with 2000 atoms

Performance: 2.062 ns/day, 11.639 hours/ns, 23.867 timesteps/s
35.1% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 41.161     | 41.161     | 41.161     |   0.0 | 98.24
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.27719    | 0.27719    | 0.27719    |   0.0 |  0.66
Output  | 3.0041e-05 | 3.0041e-05 | 3.0041e-05 |   0.0 |  0.00
Modify  | 0.40283    | 0.40283    | 0.40283    |   0.0 |  0.96
Other   |            | 0.05909    |            |       |  0.14

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    17201 ave 17201 max 17201 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:  2.96747e+06 ave 2.96747e+06 max 2.96747e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 2967472
Ave neighs/atom = 1483.74
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 = 332.914888414049, Press = -3.30391736368871
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 17.97 | 17.97 | 17.97 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   22000   -11803.413   -11803.413   -11889.082   -11889.082    331.54523    331.54523     48658.14     48658.14   -3629.4592   -3629.4592 
   23000   -11803.745   -11803.745    -11889.81    -11889.81    333.08086    333.08086    48597.826    48597.826    81.446274    81.446274 
Loop time of 39.4804 on 1 procs for 1000 steps with 2000 atoms

Performance: 2.188 ns/day, 10.967 hours/ns, 25.329 timesteps/s
36.9% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 38.974     | 38.974     | 38.974     |   0.0 | 98.72
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.21583    | 0.21583    | 0.21583    |   0.0 |  0.55
Output  | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 |   0.0 |  0.00
Modify  | 0.25173    | 0.25173    | 0.25173    |   0.0 |  0.64
Other   |            | 0.039      |            |       |  0.10

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    17189 ave 17189 max 17189 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:  2.96503e+06 ave 2.96503e+06 max 2.96503e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 2965028
Ave neighs/atom = 1482.51
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 = 333.114733145786, Press = -3.04473814406996
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 17.97 | 17.97 | 17.97 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   23000   -11803.745   -11803.745    -11889.81    -11889.81    333.08086    333.08086    48597.826    48597.826    81.446274    81.446274 
   24000   -11801.267   -11801.267   -11889.024   -11889.024     339.6288     339.6288     48586.09     48586.09    1029.2754    1029.2754 
Loop time of 40.0716 on 1 procs for 1000 steps with 2000 atoms

Performance: 2.156 ns/day, 11.131 hours/ns, 24.955 timesteps/s
36.7% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 39.413     | 39.413     | 39.413     |   0.0 | 98.36
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.33624    | 0.33624    | 0.33624    |   0.0 |  0.84
Output  | 2.3127e-05 | 2.3127e-05 | 2.3127e-05 |   0.0 |  0.00
Modify  | 0.25354    | 0.25354    | 0.25354    |   0.0 |  0.63
Other   |            | 0.06897    |            |       |  0.17

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    17219 ave 17219 max 17219 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:  2.96943e+06 ave 2.96943e+06 max 2.96943e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 2969426
Ave neighs/atom = 1484.71
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
48600.0453449173

print "LAMMPS calculation completed"
LAMMPS calculation completed
quit 0