# 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 3.8900000274181403*${_u_distance}
variable latticeconst_converted equal 3.8900000274181403*1
lattice       fcc  ${latticeconst_converted}
lattice       fcc  3.89000002741814
Lattice spacing in x,y,z = 3.89 3.89 3.89
region        simbox  block 0 10 0 10 0 10 units lattice
create_box    1 simbox
Created orthogonal box = (0 0 0) to (38.9 38.9 38.9)
  1 by 1 by 1 MPI processor grid
create_atoms  1 box
Created 4000 atoms
  create_atoms CPU = 0.000496149 secs

variable mass_converted equal 106.42*${_u_mass}
variable mass_converted equal 106.42*1

# specify which KIM Model to use
pair_style    kim EAM_Dynamo_FoilesBaskesDaw_1986Universal3_Pd__MO_786012902615_000
pair_coeff    * * Pd
mass          1 ${mass_converted}
mass          1 106.42

# initial volume
variable      v equal vol      # assign formula
variable      V0 equal ${v}    # evaluate initial value
variable      V0 equal 58863.8702446821    
variable      V0_metal equal ${V0}/(${_u_distance}*${_u_distance}*${_u_distance})
variable      V0_metal equal 58863.8702446821/(${_u_distance}*${_u_distance}*${_u_distance})
variable      V0_metal equal 58863.8702446821/(1*${_u_distance}*${_u_distance})
variable      V0_metal equal 58863.8702446821/(1*1*${_u_distance})
variable      V0_metal equal 58863.8702446821/(1*1*1)
variable      V0_metal_times1000 equal ${V0_metal}*1000
variable      V0_metal_times1000 equal 58863.8702446821*1000

print "Initial system volume: ${V0_metal} Angstroms^3"
Initial system volume: 58863.8702446821 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 313.15*${_u_temperature}
variable temp_converted equal 313.15*1
variable Tdamp_converted equal 0.1*${_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 313.15 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 313.15 ${temp_converted} ${Tdamp_converted}               iso ${press_converted} ${press_converted} ${Pdamp_converted}
fix           ensemble all npt temp 313.15 313.15 ${Tdamp_converted}               iso ${press_converted} ${press_converted} ${Pdamp_converted}
fix           ensemble all npt temp 313.15 313.15 0.1               iso ${press_converted} ${press_converted} ${Pdamp_converted}
fix           ensemble all npt temp 313.15 313.15 0.1               iso 0 ${press_converted} ${Pdamp_converted}
fix           ensemble all npt temp 313.15 313.15 0.1               iso 0 0 ${Pdamp_converted}
fix           ensemble all npt temp 313.15 313.15 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  "313.15 - 0.2"
variable      T_up  equal  "313.15 + 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 = 7.3
  ghost atom cutoff = 7.3
  binsize = 3.65, bins = 11 11 11
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 7.3
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
       0   -15478.129   -15478.129       -15640       -15640       313.15       313.15     58863.87     58863.87    2937.1743    2937.1743 
    1000   -15298.797   -15298.797   -15466.509   -15466.509    324.44948    324.44948    59457.233    59457.233    903.18028    903.18028 
Loop time of 13.3211 on 1 procs for 1000 steps with 4000 atoms

Performance: 6.486 ns/day, 3.700 hours/ns, 75.069 timesteps/s
56.7% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 12.935     | 12.935     | 12.935     |   0.0 | 97.10
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.059946   | 0.059946   | 0.059946   |   0.0 |  0.45
Output  | 3.8147e-05 | 3.8147e-05 | 3.8147e-05 |   0.0 |  0.00
Modify  | 0.27647    | 0.27647    | 0.27647    |   0.0 |  2.08
Other   |            | 0.04957    |            |       |  0.37

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5841 ave 5841 max 5841 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:  536000 ave 536000 max 536000 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 536000
Ave neighs/atom = 134
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) = 5.369 | 5.369 | 5.369 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    1000   -15298.797   -15298.797   -15466.509   -15466.509    324.44948    324.44948    59457.233    59457.233    903.18028    903.18028 
    2000   -15315.212   -15315.212   -15479.804   -15479.804    318.41482    318.41482    59456.203    59456.203   -433.88436   -433.88436 
Loop time of 14.5848 on 1 procs for 1000 steps with 4000 atoms

Performance: 5.924 ns/day, 4.051 hours/ns, 68.564 timesteps/s
57.9% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 14.207     | 14.207     | 14.207     |   0.0 | 97.41
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.07997    | 0.07997    | 0.07997    |   0.0 |  0.55
Output  | 4.6015e-05 | 4.6015e-05 | 4.6015e-05 |   0.0 |  0.00
Modify  | 0.27801    | 0.27801    | 0.27801    |   0.0 |  1.91
Other   |            | 0.0197     |            |       |  0.14

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5841 ave 5841 max 5841 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:  437176 ave 437176 max 437176 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 437176
Ave neighs/atom = 109.294
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) = 5.369 | 5.369 | 5.369 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    2000   -15315.212   -15315.212   -15479.804   -15479.804    318.41482    318.41482    59456.203    59456.203   -433.88436   -433.88436 
    3000    -15306.51    -15306.51   -15472.473   -15472.473    321.06651    321.06651    59464.385    59464.385    159.48043    159.48043 
Loop time of 15.7503 on 1 procs for 1000 steps with 4000 atoms

Performance: 5.486 ns/day, 4.375 hours/ns, 63.491 timesteps/s
53.8% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 15.327     | 15.327     | 15.327     |   0.0 | 97.31
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.063319   | 0.063319   | 0.063319   |   0.0 |  0.40
Output  | 4.2915e-05 | 4.2915e-05 | 4.2915e-05 |   0.0 |  0.00
Modify  | 0.29977    | 0.29977    | 0.29977    |   0.0 |  1.90
Other   |            | 0.05994    |            |       |  0.38

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5841 ave 5841 max 5841 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:  437722 ave 437722 max 437722 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 437722
Ave neighs/atom = 109.43
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) = 5.369 | 5.369 | 5.369 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    3000    -15306.51    -15306.51   -15472.473   -15472.473    321.06651    321.06651    59464.385    59464.385    159.48043    159.48043 
    4000   -15312.481   -15312.481   -15477.577   -15477.577    319.38965    319.38965     59427.18     59427.18    783.44399    783.44399 
Loop time of 13.4981 on 1 procs for 1000 steps with 4000 atoms

Performance: 6.401 ns/day, 3.749 hours/ns, 74.085 timesteps/s
61.2% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 13.144     | 13.144     | 13.144     |   0.0 | 97.37
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.07958    | 0.07958    | 0.07958    |   0.0 |  0.59
Output  | 3.6955e-05 | 3.6955e-05 | 3.6955e-05 |   0.0 |  0.00
Modify  | 0.23562    | 0.23562    | 0.23562    |   0.0 |  1.75
Other   |            | 0.03927    |            |       |  0.29

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5841 ave 5841 max 5841 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:  437482 ave 437482 max 437482 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 437482
Ave neighs/atom = 109.371
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) = 5.369 | 5.369 | 5.369 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    4000   -15312.481   -15312.481   -15477.577   -15477.577    319.38965    319.38965     59427.18     59427.18    783.44399    783.44399 
    5000   -15308.799   -15308.799   -15471.569   -15471.569    314.88957    314.88957    59502.111    59502.111    -1098.772    -1098.772 
Loop time of 14.7457 on 1 procs for 1000 steps with 4000 atoms

Performance: 5.859 ns/day, 4.096 hours/ns, 67.816 timesteps/s
57.4% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 14.426     | 14.426     | 14.426     |   0.0 | 97.83
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.060325   | 0.060325   | 0.060325   |   0.0 |  0.41
Output  | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 |   0.0 |  0.00
Modify  | 0.21913    | 0.21913    | 0.21913    |   0.0 |  1.49
Other   |            | 0.03991    |            |       |  0.27

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5841 ave 5841 max 5841 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:  438864 ave 438864 max 438864 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 438864
Ave neighs/atom = 109.716
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 = 319.66340533598, Press = -387.995129950728
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    5000   -15308.799   -15308.799   -15471.569   -15471.569    314.88957    314.88957    59502.111    59502.111    -1098.772    -1098.772 
    6000   -15313.503   -15313.503   -15477.064   -15477.064    316.41993    316.41993    59468.738    59468.738   -530.97019   -530.97019 
Loop time of 14.8606 on 1 procs for 1000 steps with 4000 atoms

Performance: 5.814 ns/day, 4.128 hours/ns, 67.292 timesteps/s
56.9% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 14.367     | 14.367     | 14.367     |   0.0 | 96.68
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.080321   | 0.080321   | 0.080321   |   0.0 |  0.54
Output  | 2.8849e-05 | 2.8849e-05 | 2.8849e-05 |   0.0 |  0.00
Modify  | 0.39369    | 0.39369    | 0.39369    |   0.0 |  2.65
Other   |            | 0.01985    |            |       |  0.13

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5841 ave 5841 max 5841 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:  436138 ave 436138 max 436138 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 436138
Ave neighs/atom = 109.034
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 = 312.85541439561, Press = -23.0521394751296
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    6000   -15313.503   -15313.503   -15477.064   -15477.064    316.41993    316.41993    59468.738    59468.738   -530.97019   -530.97019 
    7000     -15310.4     -15310.4   -15473.089   -15473.089    314.73322    314.73322    59466.693    59466.693   -176.07912   -176.07912 
Loop time of 13.544 on 1 procs for 1000 steps with 4000 atoms

Performance: 6.379 ns/day, 3.762 hours/ns, 73.833 timesteps/s
62.2% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 13.02      | 13.02      | 13.02      |   0.0 | 96.13
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.11984    | 0.11984    | 0.11984    |   0.0 |  0.88
Output  | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 |   0.0 |  0.00
Modify  | 0.36389    | 0.36389    | 0.36389    |   0.0 |  2.69
Other   |            | 0.03983    |            |       |  0.29

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5841 ave 5841 max 5841 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:  437210 ave 437210 max 437210 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 437210
Ave neighs/atom = 109.302
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 = 313.262527374114, Press = -8.23417414347874
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    7000     -15310.4     -15310.4   -15473.089   -15473.089    314.73322    314.73322    59466.693    59466.693   -176.07912   -176.07912 
    8000   -15312.341   -15312.341   -15473.275   -15473.275    311.33745    311.33745    59458.964    59458.964    61.942411    61.942411 
Loop time of 14.8097 on 1 procs for 1000 steps with 4000 atoms

Performance: 5.834 ns/day, 4.114 hours/ns, 67.523 timesteps/s
56.8% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 14.488     | 14.488     | 14.488     |   0.0 | 97.83
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.059726   | 0.059726   | 0.059726   |   0.0 |  0.40
Output  | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 |   0.0 |  0.00
Modify  | 0.22223    | 0.22223    | 0.22223    |   0.0 |  1.50
Other   |            | 0.0396     |            |       |  0.27

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5841 ave 5841 max 5841 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:  437180 ave 437180 max 437180 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 437180
Ave neighs/atom = 109.295
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 = 313.15901766898, Press = -4.05578711062269
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    8000   -15312.341   -15312.341   -15473.275   -15473.275    311.33745    311.33745    59458.964    59458.964    61.942411    61.942411 
    9000    -15309.92    -15309.92   -15471.457   -15471.457    312.50432    312.50432    59444.185    59444.185     745.0952     745.0952 
Loop time of 14.1938 on 1 procs for 1000 steps with 4000 atoms

Performance: 6.087 ns/day, 3.943 hours/ns, 70.453 timesteps/s
59.3% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 13.78      | 13.78      | 13.78      |   0.0 | 97.09
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.050065   | 0.050065   | 0.050065   |   0.0 |  0.35
Output  | 2.718e-05  | 2.718e-05  | 2.718e-05  |   0.0 |  0.00
Modify  | 0.32358    | 0.32358    | 0.32358    |   0.0 |  2.28
Other   |            | 0.03967    |            |       |  0.28

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5841 ave 5841 max 5841 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:  437276 ave 437276 max 437276 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 437276
Ave neighs/atom = 109.319
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 = 313.269264530224, Press = -6.33032733260913
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    9000    -15309.92    -15309.92   -15471.457   -15471.457    312.50432    312.50432    59444.185    59444.185     745.0952     745.0952 
   10000   -15315.663   -15315.663   -15473.085   -15473.085    304.54409    304.54409    59429.132    59429.132    1016.4771    1016.4771 
Loop time of 15.7947 on 1 procs for 1000 steps with 4000 atoms

Performance: 5.470 ns/day, 4.387 hours/ns, 63.312 timesteps/s
54.3% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 15.426     | 15.426     | 15.426     |   0.0 | 97.67
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.040848   | 0.040848   | 0.040848   |   0.0 |  0.26
Output  | 5.2929e-05 | 5.2929e-05 | 5.2929e-05 |   0.0 |  0.00
Modify  | 0.28733    | 0.28733    | 0.28733    |   0.0 |  1.82
Other   |            | 0.04017    |            |       |  0.25

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5841 ave 5841 max 5841 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:  437558 ave 437558 max 437558 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 437558
Ave neighs/atom = 109.389
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 = 313.06433941214, Press = -11.7382257017728
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   10000   -15315.663   -15315.663   -15473.085   -15473.085    304.54409    304.54409    59429.132    59429.132    1016.4771    1016.4771 
   11000   -15304.973   -15304.973   -15469.098   -15469.098    317.51055    317.51055     59481.32     59481.32   -203.77259   -203.77259 
Loop time of 17.2027 on 1 procs for 1000 steps with 4000 atoms

Performance: 5.022 ns/day, 4.779 hours/ns, 58.131 timesteps/s
49.3% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 16.786     | 16.786     | 16.786     |   0.0 | 97.58
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.043473   | 0.043473   | 0.043473   |   0.0 |  0.25
Output  | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 |   0.0 |  0.00
Modify  | 0.31376    | 0.31376    | 0.31376    |   0.0 |  1.82
Other   |            | 0.05989    |            |       |  0.35

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5841 ave 5841 max 5841 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:  438480 ave 438480 max 438480 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 438480
Ave neighs/atom = 109.62
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 = 313.008998738853, Press = -3.79271516687489
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   11000   -15304.973   -15304.973   -15469.098   -15469.098    317.51055    317.51055     59481.32     59481.32   -203.77259   -203.77259 
   12000   -15312.802   -15312.802   -15476.103   -15476.103     315.9177     315.9177    59453.339    59453.339    6.5917251    6.5917251 
Loop time of 20.9548 on 1 procs for 1000 steps with 4000 atoms

Performance: 4.123 ns/day, 5.821 hours/ns, 47.722 timesteps/s
40.2% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 20.38      | 20.38      | 20.38      |   0.0 | 97.26
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.1406     | 0.1406     | 0.1406     |   0.0 |  0.67
Output  | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 |   0.0 |  0.00
Modify  | 0.39436    | 0.39436    | 0.39436    |   0.0 |  1.88
Other   |            | 0.03989    |            |       |  0.19

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5841 ave 5841 max 5841 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:  437030 ave 437030 max 437030 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 437030
Ave neighs/atom = 109.257
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 = 313.071120484827, Press = -3.73064859632866
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   12000   -15312.802   -15312.802   -15476.103   -15476.103     315.9177     315.9177    59453.339    59453.339    6.5917251    6.5917251 
   13000   -15310.431   -15310.431   -15474.065   -15474.065    316.55948    316.55948    59431.184    59431.184    897.41672    897.41672 
Loop time of 21.5246 on 1 procs for 1000 steps with 4000 atoms

Performance: 4.014 ns/day, 5.979 hours/ns, 46.458 timesteps/s
40.7% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 21.004     | 21.004     | 21.004     |   0.0 | 97.58
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.069618   | 0.069618   | 0.069618   |   0.0 |  0.32
Output  | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 |   0.0 |  0.00
Modify  | 0.34976    | 0.34976    | 0.34976    |   0.0 |  1.62
Other   |            | 0.1011     |            |       |  0.47

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5841 ave 5841 max 5841 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:  437728 ave 437728 max 437728 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 437728
Ave neighs/atom = 109.432
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 = 313.38547693677, Press = -2.59334905818591
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   13000   -15310.431   -15310.431   -15474.065   -15474.065    316.55948    316.55948    59431.184    59431.184    897.41672    897.41672 
   14000    -15313.52    -15313.52    -15472.58    -15472.58    307.71184    307.71184    59427.566    59427.566    1081.0294    1081.0294 
Loop time of 20.8817 on 1 procs for 1000 steps with 4000 atoms

Performance: 4.138 ns/day, 5.800 hours/ns, 47.889 timesteps/s
42.4% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 20.287     | 20.287     | 20.287     |   0.0 | 97.15
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.12077    | 0.12077    | 0.12077    |   0.0 |  0.58
Output  | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 |   0.0 |  0.00
Modify  | 0.41271    | 0.41271    | 0.41271    |   0.0 |  1.98
Other   |            | 0.06099    |            |       |  0.29

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5841 ave 5841 max 5841 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:  437918 ave 437918 max 437918 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 437918
Ave neighs/atom = 109.48
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 = 313.348208428767, Press = -1.52020659930411
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   14000    -15313.52    -15313.52    -15472.58    -15472.58    307.71184    307.71184    59427.566    59427.566    1081.0294    1081.0294 
   15000   -15317.089   -15317.089    -15477.35    -15477.35    310.03682    310.03682    59402.683    59402.683    1485.7588    1485.7588 
Loop time of 19.5665 on 1 procs for 1000 steps with 4000 atoms

Performance: 4.416 ns/day, 5.435 hours/ns, 51.108 timesteps/s
43.3% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 19.08      | 19.08      | 19.08      |   0.0 | 97.51
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.12021    | 0.12021    | 0.12021    |   0.0 |  0.61
Output  | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 |   0.0 |  0.00
Modify  | 0.3267     | 0.3267     | 0.3267     |   0.0 |  1.67
Other   |            | 0.03991    |            |       |  0.20

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5841 ave 5841 max 5841 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:  438384 ave 438384 max 438384 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 438384
Ave neighs/atom = 109.596
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 = 313.291469156968, Press = -0.8260729217205
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   15000   -15317.089   -15317.089    -15477.35    -15477.35    310.03682    310.03682    59402.683    59402.683    1485.7588    1485.7588 
   16000   -15313.713   -15313.713   -15473.329   -15473.329    308.78866    308.78866    59431.065    59431.065    949.22104    949.22104 
Loop time of 19.8875 on 1 procs for 1000 steps with 4000 atoms

Performance: 4.344 ns/day, 5.524 hours/ns, 50.283 timesteps/s
42.7% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 19.423     | 19.423     | 19.423     |   0.0 | 97.67
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.039827   | 0.039827   | 0.039827   |   0.0 |  0.20
Output  | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 |   0.0 |  0.00
Modify  | 0.4046     | 0.4046     | 0.4046     |   0.0 |  2.03
Other   |            | 0.01967    |            |       |  0.10

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5841 ave 5841 max 5841 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:  439030 ave 439030 max 439030 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 439030
Ave neighs/atom = 109.757
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 = 313.079041357134, Press = -1.8938493852606
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   16000   -15313.713   -15313.713   -15473.329   -15473.329    308.78866    308.78866    59431.065    59431.065    949.22104    949.22104 
   17000   -15309.907   -15309.907    -15473.15    -15473.15    315.80443    315.80443    59477.287    59477.287   -394.71078   -394.71078 
Loop time of 19.7667 on 1 procs for 1000 steps with 4000 atoms

Performance: 4.371 ns/day, 5.491 hours/ns, 50.590 timesteps/s
43.3% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 19.011     | 19.011     | 19.011     |   0.0 | 96.18
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.14917    | 0.14917    | 0.14917    |   0.0 |  0.75
Output  | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 |   0.0 |  0.00
Modify  | 0.54628    | 0.54628    | 0.54628    |   0.0 |  2.76
Other   |            | 0.06013    |            |       |  0.30

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5841 ave 5841 max 5841 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:  438068 ave 438068 max 438068 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 438068
Ave neighs/atom = 109.517
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 = 312.963450311611, Press = -1.14469225371683
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   17000   -15309.907   -15309.907    -15473.15    -15473.15    315.80443    315.80443    59477.287    59477.287   -394.71078   -394.71078 
   18000    -15314.46    -15314.46   -15473.364   -15473.364     307.4106     307.4106    59472.427    59472.427   -439.93892   -439.93892 
Loop time of 19.3261 on 1 procs for 1000 steps with 4000 atoms

Performance: 4.471 ns/day, 5.368 hours/ns, 51.744 timesteps/s
43.5% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 18.773     | 18.773     | 18.773     |   0.0 | 97.14
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.099782   | 0.099782   | 0.099782   |   0.0 |  0.52
Output  | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 |   0.0 |  0.00
Modify  | 0.43404    | 0.43404    | 0.43404    |   0.0 |  2.25
Other   |            | 0.01946    |            |       |  0.10

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5841 ave 5841 max 5841 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:  437116 ave 437116 max 437116 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 437116
Ave neighs/atom = 109.279
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 = 312.914740506436, Press = 0.384001017558101
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   18000    -15314.46    -15314.46   -15473.364   -15473.364     307.4106     307.4106    59472.427    59472.427   -439.93892   -439.93892 
   19000   -15307.555   -15307.555   -15473.464   -15473.464    320.96231    320.96231    59479.155    59479.155   -572.63272   -572.63272 
Loop time of 19.5877 on 1 procs for 1000 steps with 4000 atoms

Performance: 4.411 ns/day, 5.441 hours/ns, 51.053 timesteps/s
43.2% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 19.102     | 19.102     | 19.102     |   0.0 | 97.52
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.080006   | 0.080006   | 0.080006   |   0.0 |  0.41
Output  | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 |   0.0 |  0.00
Modify  | 0.38533    | 0.38533    | 0.38533    |   0.0 |  1.97
Other   |            | 0.01983    |            |       |  0.10

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5841 ave 5841 max 5841 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:  437416 ave 437416 max 437416 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 437416
Ave neighs/atom = 109.354
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_T313.15.out"  else  "print 'not_converged'  file output/vol_T313.15.out"
print '${V}'  file output/vol_T313.15.out
59459.5842583099

print "LAMMPS calculation completed"
LAMMPS calculation completed
quit 0