# 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 3.884858903288844*${_u_distance}
variable latticeconst_converted equal 3.884858903288844*1
lattice       fcc  ${latticeconst_converted}
lattice       fcc  3.88485890328884
Lattice spacing in x,y,z = 3.88486 3.88486 3.88486
region        simbox  block 0 10 0 10 0 10 units lattice
create_box    1 simbox
Created orthogonal box = (0 0 0) to (38.8486 38.8486 38.8486)
  1 by 1 by 1 MPI processor grid
create_atoms  1 box
Created 4000 atoms
  create_atoms CPU = 0.000484943 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_ZhouZimmermanWong_2008_PdH__MO_114797992931_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 58630.7905438033    
variable      V0_metal equal ${V0}/(${_u_distance}*${_u_distance}*${_u_distance})
variable      V0_metal equal 58630.7905438033/(${_u_distance}*${_u_distance}*${_u_distance})
variable      V0_metal equal 58630.7905438033/(1*${_u_distance}*${_u_distance})
variable      V0_metal equal 58630.7905438033/(1*1*${_u_distance})
variable      V0_metal equal 58630.7905438033/(1*1*1)
variable      V0_metal_times1000 equal ${V0_metal}*1000
variable      V0_metal_times1000 equal 58630.7905438033*1000

print "Initial system volume: ${V0_metal} Angstroms^3"
Initial system volume: 58630.7905438033 Angstroms^3

# set the time step to 0.001 picoseconds
variable timestep_converted equal 0.001*${_u_time}
variable timestep_converted equal 0.001*1
timestep ${timestep_converted}
timestep 0.001

variable temp_converted equal 273.15*${_u_temperature}
variable temp_converted equal 273.15*1
variable Tdamp_converted equal 0.1*${_u_time}
variable Tdamp_converted equal 0.1*1
variable press_converted equal 0.0*${_u_pressure}
variable press_converted equal 0.0*1
variable Pdamp_converted equal 1*${_u_time}
variable Pdamp_converted equal 1*1

# create initial velocities consistent with the chosen temperature
velocity      all create ${temp_converted} 17 mom yes rot yes
velocity      all create 273.15 17 mom yes rot yes

# set NPT ensemble for all atoms
fix           ensemble all npt temp ${temp_converted} ${temp_converted} ${Tdamp_converted}               iso ${press_converted} ${press_converted} ${Pdamp_converted}
fix           ensemble all npt temp 273.15 ${temp_converted} ${Tdamp_converted}               iso ${press_converted} ${press_converted} ${Pdamp_converted}
fix           ensemble all npt temp 273.15 273.15 ${Tdamp_converted}               iso ${press_converted} ${press_converted} ${Pdamp_converted}
fix           ensemble all npt temp 273.15 273.15 0.1               iso ${press_converted} ${press_converted} ${Pdamp_converted}
fix           ensemble all npt temp 273.15 273.15 0.1               iso 0 ${press_converted} ${Pdamp_converted}
fix           ensemble all npt temp 273.15 273.15 0.1               iso 0 0 ${Pdamp_converted}
fix           ensemble all npt temp 273.15 273.15 0.1               iso 0 0 1

# compute the time averages of pressure, temperature, and volume, respectively
# ignore the first 5000 timesteps
variable      etotal_metal equal etotal/${_u_energy}
variable      etotal_metal equal etotal/1
variable      pe_metal equal pe/${_u_energy}
variable      pe_metal equal pe/1
variable      T_metal equal temp/${_u_temperature}
variable      T_metal equal temp/1
variable      V_metal equal vol/(${_u_distance}*${_u_distance}*${_u_distance})
variable      V_metal equal vol/(1*${_u_distance}*${_u_distance})
variable      V_metal equal vol/(1*1*${_u_distance})
variable      V_metal equal vol/(1*1*1)
variable      P_metal equal press/${_u_pressure}
variable      P_metal equal press/1
fix           avgmyTemp  all ave/time 5 20 100 v_T_metal  ave running start 5000
fix           avgmyPress all ave/time 5 20 100 v_P_metal ave running start 5000
fix           avgmyVol   all ave/time 5 20 100 v_V_metal   ave running start 5000

# extract fix quantities into variables so they can be used in if-else logic later.
variable      T equal f_avgmyTemp
variable      P equal f_avgmyPress
variable      V equal f_avgmyVol

# set error bounds for temperature and pressure in original metal units (K and bar)
variable      T_low equal  "273.15 - 0.2"
variable      T_up  equal  "273.15 + 0.2"
variable      P_low equal  "0.0 - 0.2"
variable      P_up  equal  "0.0 + 0.2"

# print to logfile every 1000 timesteps
thermo_style  custom step etotal v_etotal_metal pe v_pe_metal               temp v_T_metal vol v_V_metal press v_P_metal
thermo        1000

# Run a simulation for at most 2000*1000 timesteps. At each 1000th time step, check
# whether the temperature and pressure have converged. If yes, break.
label top
variable a loop 2000
run 1000
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 7.35
  ghost atom cutoff = 7.35
  binsize = 3.675, bins = 11 11 11
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 7.35
      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   -15500.479   -15500.479   -15641.673   -15641.673       273.15       273.15    58630.791    58630.791    2572.2412    2572.2412 
    1000   -15342.131   -15342.131   -15487.068   -15487.068    280.39012    280.39012    59282.353    59282.353   -553.43232   -553.43232 
Loop time of 18.7727 on 1 procs for 1000 steps with 4000 atoms

Performance: 4.602 ns/day, 5.215 hours/ns, 53.269 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    | 18.267     | 18.267     | 18.267     |   0.0 | 97.31
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.13163    | 0.13163    | 0.13163    |   0.0 |  0.70
Output  | 4.6968e-05 | 4.6968e-05 | 4.6968e-05 |   0.0 |  0.00
Modify  | 0.33429    | 0.33429    | 0.33429    |   0.0 |  1.78
Other   |            | 0.03994    |            |       |  0.21

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   -15342.131   -15342.131   -15487.068   -15487.068    280.39012    280.39012    59282.353    59282.353   -553.43232   -553.43232 
    2000   -15358.815   -15358.815   -15495.754   -15495.754    264.91691    264.91691    59274.866    59274.866   -1463.6524   -1463.6524 
Loop time of 19.9944 on 1 procs for 1000 steps with 4000 atoms

Performance: 4.321 ns/day, 5.554 hours/ns, 50.014 timesteps/s
43.8% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 19.5       | 19.5       | 19.5       |   0.0 | 97.53
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.079378   | 0.079378   | 0.079378   |   0.0 |  0.40
Output  | 4.4107e-05 | 4.4107e-05 | 4.4107e-05 |   0.0 |  0.00
Modify  | 0.37489    | 0.37489    | 0.37489    |   0.0 |  1.87
Other   |            | 0.03994    |            |       |  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:  472348 ave 472348 max 472348 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 472348
Ave neighs/atom = 118.087
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   -15358.815   -15358.815   -15495.754   -15495.754    264.91691    264.91691    59274.866    59274.866   -1463.6524   -1463.6524 
    3000   -15353.016   -15353.016   -15495.222   -15495.222    275.10802    275.10802    59252.168    59252.168   -466.62918   -466.62918 
Loop time of 21.5206 on 1 procs for 1000 steps with 4000 atoms

Performance: 4.015 ns/day, 5.978 hours/ns, 46.467 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    | 21.01      | 21.01      | 21.01      |   0.0 | 97.63
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.12926    | 0.12926    | 0.12926    |   0.0 |  0.60
Output  | 4.2915e-05 | 4.2915e-05 | 4.2915e-05 |   0.0 |  0.00
Modify  | 0.34158    | 0.34158    | 0.34158    |   0.0 |  1.59
Other   |            | 0.03966    |            |       |  0.18

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:  473090 ave 473090 max 473090 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 473090
Ave neighs/atom = 118.272
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   -15353.016   -15353.016   -15495.222   -15495.222    275.10802    275.10802    59252.168    59252.168   -466.62918   -466.62918 
    4000   -15352.557   -15352.557   -15498.787   -15498.787    282.89126    282.89126    59219.434    59219.434    292.72868    292.72868 
Loop time of 21.0914 on 1 procs for 1000 steps with 4000 atoms

Performance: 4.096 ns/day, 5.859 hours/ns, 47.413 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    | 20.531     | 20.531     | 20.531     |   0.0 | 97.34
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.11932    | 0.11932    | 0.11932    |   0.0 |  0.57
Output  | 4.2915e-05 | 4.2915e-05 | 4.2915e-05 |   0.0 |  0.00
Modify  | 0.38123    | 0.38123    | 0.38123    |   0.0 |  1.81
Other   |            | 0.05979    |            |       |  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:  473506 ave 473506 max 473506 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 473506
Ave neighs/atom = 118.376
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   -15352.557   -15352.557   -15498.787   -15498.787    282.89126    282.89126    59219.434    59219.434    292.72868    292.72868 
    5000   -15354.487   -15354.487   -15495.574   -15495.574    272.94201    272.94201    59220.606    59220.606    509.43832    509.43832 
Loop time of 20.7993 on 1 procs for 1000 steps with 4000 atoms

Performance: 4.154 ns/day, 5.778 hours/ns, 48.078 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    | 20.349     | 20.349     | 20.349     |   0.0 | 97.83
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.099298   | 0.099298   | 0.099298   |   0.0 |  0.48
Output  | 5.1975e-05 | 5.1975e-05 | 5.1975e-05 |   0.0 |  0.00
Modify  | 0.33153    | 0.33153    | 0.33153    |   0.0 |  1.59
Other   |            | 0.0197     |            |       |  0.09

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:  474616 ave 474616 max 474616 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 474616
Ave neighs/atom = 118.654
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 = 273.981586609558, Press = 42.9528428302398
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   -15354.487   -15354.487   -15495.574   -15495.574    272.94201    272.94201    59220.606    59220.606    509.43832    509.43832 
    6000   -15353.312   -15353.312   -15496.319   -15496.319    276.65732    276.65732    59216.792    59216.792    660.06586    660.06586 
Loop time of 20.9635 on 1 procs for 1000 steps with 4000 atoms

Performance: 4.121 ns/day, 5.823 hours/ns, 47.702 timesteps/s
42.3% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 20.271     | 20.271     | 20.271     |   0.0 | 96.70
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.10945    | 0.10945    | 0.10945    |   0.0 |  0.52
Output  | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 |   0.0 |  0.00
Modify  | 0.50792    | 0.50792    | 0.50792    |   0.0 |  2.42
Other   |            | 0.07481    |            |       |  0.36

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:  474328 ave 474328 max 474328 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 474328
Ave neighs/atom = 118.582
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 = 273.032582193149, Press = -18.9758374906473
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   -15353.312   -15353.312   -15496.319   -15496.319    276.65732    276.65732    59216.792    59216.792    660.06586    660.06586 
    7000   -15357.124   -15357.124    -15492.96    -15492.96    262.78366    262.78366    59285.816    59285.816   -1490.5794   -1490.5794 
Loop time of 20.8683 on 1 procs for 1000 steps with 4000 atoms

Performance: 4.140 ns/day, 5.797 hours/ns, 47.920 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    | 20.265     | 20.265     | 20.265     |   0.0 | 97.11
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.040175   | 0.040175   | 0.040175   |   0.0 |  0.19
Output  | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 |   0.0 |  0.00
Modify  | 0.52354    | 0.52354    | 0.52354    |   0.0 |  2.51
Other   |            | 0.03995    |            |       |  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:  474466 ave 474466 max 474466 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 474466
Ave neighs/atom = 118.617
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 = 273.177335147296, Press = -19.1955387833493
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   -15357.124   -15357.124    -15492.96    -15492.96    262.78366    262.78366    59285.816    59285.816   -1490.5794   -1490.5794 
    8000   -15353.762   -15353.762   -15493.597   -15493.597    270.52087    270.52087    59284.964    59284.964   -1453.8127   -1453.8127 
Loop time of 20.7611 on 1 procs for 1000 steps with 4000 atoms

Performance: 4.162 ns/day, 5.767 hours/ns, 48.167 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    | 20.307     | 20.307     | 20.307     |   0.0 | 97.81
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.11931    | 0.11931    | 0.11931    |   0.0 |  0.57
Output  | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 |   0.0 |  0.00
Modify  | 0.31556    | 0.31556    | 0.31556    |   0.0 |  1.52
Other   |            | 0.01968    |            |       |  0.09

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:  472496 ave 472496 max 472496 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 472496
Ave neighs/atom = 118.124
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 = 273.237131858332, Press = -2.52023017158692
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   -15353.762   -15353.762   -15493.597   -15493.597    270.52087    270.52087    59284.964    59284.964   -1453.8127   -1453.8127 
    9000     -15354.5     -15354.5   -15494.598   -15494.598    271.02828    271.02828     59251.19     59251.19   -289.62398   -289.62398 
Loop time of 21.6215 on 1 procs for 1000 steps with 4000 atoms

Performance: 3.996 ns/day, 6.006 hours/ns, 46.250 timesteps/s
40.6% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 21.146     | 21.146     | 21.146     |   0.0 | 97.80
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.099358   | 0.099358   | 0.099358   |   0.0 |  0.46
Output  | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 |   0.0 |  0.00
Modify  | 0.33617    | 0.33617    | 0.33617    |   0.0 |  1.55
Other   |            | 0.03988    |            |       |  0.18

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:  472586 ave 472586 max 472586 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 472586
Ave neighs/atom = 118.147
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 = 273.199905066719, Press = 1.72303079475175
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     -15354.5     -15354.5   -15494.598   -15494.598    271.02828    271.02828     59251.19     59251.19   -289.62398   -289.62398 
   10000   -15353.497   -15353.497   -15493.578   -15493.578    270.99511    270.99511    59215.341    59215.341    1097.3167    1097.3167 
Loop time of 21.6844 on 1 procs for 1000 steps with 4000 atoms

Performance: 3.984 ns/day, 6.023 hours/ns, 46.116 timesteps/s
40.8% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 21.107     | 21.107     | 21.107     |   0.0 | 97.34
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.11983    | 0.11983    | 0.11983    |   0.0 |  0.55
Output  | 5.1022e-05 | 5.1022e-05 | 5.1022e-05 |   0.0 |  0.00
Modify  | 0.41684    | 0.41684    | 0.41684    |   0.0 |  1.92
Other   |            | 0.0402     |            |       |  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:  473538 ave 473538 max 473538 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 473538
Ave neighs/atom = 118.385
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 = 272.95495914674, Press = 2.76948821897644
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   -15353.497   -15353.497   -15493.578   -15493.578    270.99511    270.99511    59215.341    59215.341    1097.3167    1097.3167 
   11000   -15357.477   -15357.477   -15498.365   -15498.365    272.55643    272.55643    59242.489    59242.489   -477.17096   -477.17096 
Loop time of 22.0966 on 1 procs for 1000 steps with 4000 atoms

Performance: 3.910 ns/day, 6.138 hours/ns, 45.256 timesteps/s
39.7% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 21.53      | 21.53      | 21.53      |   0.0 | 97.44
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.079459   | 0.079459   | 0.079459   |   0.0 |  0.36
Output  | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 |   0.0 |  0.00
Modify  | 0.42726    | 0.42726    | 0.42726    |   0.0 |  1.93
Other   |            | 0.05977    |            |       |  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:  474114 ave 474114 max 474114 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 474114
Ave neighs/atom = 118.528
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 = 272.904198052748, Press = -0.608222761614782
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   -15357.477   -15357.477   -15498.365   -15498.365    272.55643    272.55643    59242.489    59242.489   -477.17096   -477.17096 
   12000   -15355.437   -15355.437    -15495.48    -15495.48    270.92247    270.92247    59239.139    59239.139   -123.52723   -123.52723 
Loop time of 21.2134 on 1 procs for 1000 steps with 4000 atoms

Performance: 4.073 ns/day, 5.893 hours/ns, 47.140 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    | 20.567     | 20.567     | 20.567     |   0.0 | 96.95
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.14987    | 0.14987    | 0.14987    |   0.0 |  0.71
Output  | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 |   0.0 |  0.00
Modify  | 0.47666    | 0.47666    | 0.47666    |   0.0 |  2.25
Other   |            | 0.01982    |            |       |  0.09

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:  474164 ave 474164 max 474164 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 474164
Ave neighs/atom = 118.541
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 = 272.822641509609, Press = -1.25910311407603
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   -15355.437   -15355.437    -15495.48    -15495.48    270.92247    270.92247    59239.139    59239.139   -123.52723   -123.52723 
   13000    -15356.46    -15356.46    -15496.66    -15496.66    271.22692    271.22692    59224.178    59224.178    400.19293    400.19293 
Loop time of 20.394 on 1 procs for 1000 steps with 4000 atoms

Performance: 4.237 ns/day, 5.665 hours/ns, 49.034 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    | 19.958     | 19.958     | 19.958     |   0.0 | 97.86
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.10964    | 0.10964    | 0.10964    |   0.0 |  0.54
Output  | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 |   0.0 |  0.00
Modify  | 0.2865     | 0.2865     | 0.2865     |   0.0 |  1.40
Other   |            | 0.04004    |            |       |  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:  473728 ave 473728 max 473728 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 473728
Ave neighs/atom = 118.432
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 = 272.911162567495, Press = 3.97009231197043
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    -15356.46    -15356.46    -15496.66    -15496.66    271.22692    271.22692    59224.178    59224.178    400.19293    400.19293 
   14000   -15353.572   -15353.572   -15495.615   -15495.615    274.79254    274.79254    59206.647    59206.647    1159.2892    1159.2892 
Loop time of 20.0543 on 1 procs for 1000 steps with 4000 atoms

Performance: 4.308 ns/day, 5.571 hours/ns, 49.865 timesteps/s
44.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 19.507     | 19.507     | 19.507     |   0.0 | 97.27
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.059634   | 0.059634   | 0.059634   |   0.0 |  0.30
Output  | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 |   0.0 |  0.00
Modify  | 0.3744     | 0.3744     | 0.3744     |   0.0 |  1.87
Other   |            | 0.1132     |            |       |  0.56

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:  474394 ave 474394 max 474394 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 474394
Ave neighs/atom = 118.599
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 = 272.909724911777, Press = 3.58660633249242
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   -15353.572   -15353.572   -15495.615   -15495.615    274.79254    274.79254    59206.647    59206.647    1159.2892    1159.2892 
   15000   -15346.109   -15346.109   -15491.427   -15491.427    281.12805    281.12805    59221.315    59221.315    1189.0904    1189.0904 
Loop time of 19.0075 on 1 procs for 1000 steps with 4000 atoms

Performance: 4.546 ns/day, 5.280 hours/ns, 52.611 timesteps/s
46.3% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 18.619     | 18.619     | 18.619     |   0.0 | 97.96
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.079477   | 0.079477   | 0.079477   |   0.0 |  0.42
Output  | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 |   0.0 |  0.00
Modify  | 0.26898    | 0.26898    | 0.26898    |   0.0 |  1.42
Other   |            | 0.0397     |            |       |  0.21

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:  474506 ave 474506 max 474506 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 474506
Ave neighs/atom = 118.626
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 = 273.107641504654, Press = 2.27598920134822
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   -15346.109   -15346.109   -15491.427   -15491.427    281.12805    281.12805    59221.315    59221.315    1189.0904    1189.0904 
   16000   -15355.054   -15355.054   -15497.107   -15497.107    274.81078    274.81078    59179.576    59179.576    1885.8307    1885.8307 
Loop time of 18.9652 on 1 procs for 1000 steps with 4000 atoms

Performance: 4.556 ns/day, 5.268 hours/ns, 52.728 timesteps/s
46.3% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 18.479     | 18.479     | 18.479     |   0.0 | 97.44
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.099771   | 0.099771   | 0.099771   |   0.0 |  0.53
Output  | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 |   0.0 |  0.00
Modify  | 0.36603    | 0.36603    | 0.36603    |   0.0 |  1.93
Other   |            | 0.02001    |            |       |  0.11

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:  474016 ave 474016 max 474016 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 474016
Ave neighs/atom = 118.504
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 = 273.251564096717, Press = -1.74813376298187
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   -15355.054   -15355.054   -15497.107   -15497.107    274.81078    274.81078    59179.576    59179.576    1885.8307    1885.8307 
   17000   -15351.506   -15351.506   -15495.033   -15495.033    277.66279    277.66279    59241.239    59241.239   -19.423882   -19.423882 
Loop time of 19.7163 on 1 procs for 1000 steps with 4000 atoms

Performance: 4.382 ns/day, 5.477 hours/ns, 50.719 timesteps/s
44.9% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 19.19      | 19.19      | 19.19      |   0.0 | 97.33
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.059489   | 0.059489   | 0.059489   |   0.0 |  0.30
Output  | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 |   0.0 |  0.00
Modify  | 0.4267     | 0.4267     | 0.4267     |   0.0 |  2.16
Other   |            | 0.03995    |            |       |  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:  476014 ave 476014 max 476014 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 476014
Ave neighs/atom = 119.004
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 = 273.331581556247, Press = -1.97697755764792
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   -15351.506   -15351.506   -15495.033   -15495.033    277.66279    277.66279    59241.239    59241.239   -19.423882   -19.423882 
   18000   -15357.733   -15357.733   -15497.664   -15497.664    270.70694    270.70694    59221.143    59221.143    340.49733    340.49733 
Loop time of 18.5727 on 1 procs for 1000 steps with 4000 atoms

Performance: 4.652 ns/day, 5.159 hours/ns, 53.843 timesteps/s
47.8% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 17.995     | 17.995     | 17.995     |   0.0 | 96.89
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.059627   | 0.059627   | 0.059627   |   0.0 |  0.32
Output  | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 |   0.0 |  0.00
Modify  | 0.49794    | 0.49794    | 0.49794    |   0.0 |  2.68
Other   |            | 0.02006    |            |       |  0.11

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:  474000 ave 474000 max 474000 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 474000
Ave neighs/atom = 118.5
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 = 273.346550955668, Press = -0.687950544722604
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   -15357.733   -15357.733   -15497.664   -15497.664    270.70694    270.70694    59221.143    59221.143    340.49733    340.49733 
   19000     -15353.6     -15353.6   -15495.303   -15495.303    274.13504    274.13504    59245.342    59245.342   -130.74664   -130.74664 
Loop time of 19.3426 on 1 procs for 1000 steps with 4000 atoms

Performance: 4.467 ns/day, 5.373 hours/ns, 51.699 timesteps/s
45.4% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 18.765     | 18.765     | 18.765     |   0.0 | 97.01
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.039808   | 0.039808   | 0.039808   |   0.0 |  0.21
Output  | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 |   0.0 |  0.00
Modify  | 0.47763    | 0.47763    | 0.47763    |   0.0 |  2.47
Other   |            | 0.06013    |            |       |  0.31

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:  474846 ave 474846 max 474846 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 474846
Ave neighs/atom = 118.712
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 = 273.266117631899, Press = -1.74074187956991
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 
   19000     -15353.6     -15353.6   -15495.303   -15495.303    274.13504    274.13504    59245.342    59245.342   -130.74664   -130.74664 
   20000   -15358.046   -15358.046   -15497.489   -15497.489     269.7621     269.7621    59212.697    59212.697    610.85999    610.85999 
Loop time of 20.1568 on 1 procs for 1000 steps with 4000 atoms

Performance: 4.286 ns/day, 5.599 hours/ns, 49.611 timesteps/s
43.7% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 19.638     | 19.638     | 19.638     |   0.0 | 97.43
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.059543   | 0.059543   | 0.059543   |   0.0 |  0.30
Output  | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 |   0.0 |  0.00
Modify  | 0.43913    | 0.43913    | 0.43913    |   0.0 |  2.18
Other   |            | 0.02006    |            |       |  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:  474066 ave 474066 max 474066 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 474066
Ave neighs/atom = 118.516
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_T273.15.out"  else  "print 'not_converged'  file output/vol_T273.15.out"
print '${V}'  file output/vol_T273.15.out
59238.1250081792

print "LAMMPS calculation completed"
LAMMPS calculation completed
quit 0