# 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 2.865952417254448*${_u_distance}
variable latticeconst_converted equal 2.865952417254448*1
lattice       bcc  ${latticeconst_converted}
lattice       bcc  2.86595241725445
Lattice spacing in x,y,z = 2.86595 2.86595 2.86595
region        simbox  block 0 10 0 10 0 10 units lattice
create_box    1 simbox
Created orthogonal box = (0 0 0) to (28.6595 28.6595 28.6595)
  1 by 1 by 1 MPI processor grid
create_atoms  1 box
Created 2000 atoms
  create_atoms CPU = 0.000413179 secs

variable mass_converted equal 55.845*${_u_mass}
variable mass_converted equal 55.845*1

# specify which KIM Model to use
pair_style    kim EAM_Dynamo_ZhouWadleyJohnson_2001NISTretabulation_Fe__MO_681088298208_000
pair_coeff    * * Fe
mass          1 ${mass_converted}
mass          1 55.845

# initial volume
variable      v equal vol      # assign formula
variable      V0 equal ${v}    # evaluate initial value
variable      V0 equal 23540.0253877319    
variable      V0_metal equal ${V0}/(${_u_distance}*${_u_distance}*${_u_distance})
variable      V0_metal equal 23540.0253877319/(${_u_distance}*${_u_distance}*${_u_distance})
variable      V0_metal equal 23540.0253877319/(1*${_u_distance}*${_u_distance})
variable      V0_metal equal 23540.0253877319/(1*1*${_u_distance})
variable      V0_metal equal 23540.0253877319/(1*1*1)
variable      V0_metal_times1000 equal ${V0_metal}*1000
variable      V0_metal_times1000 equal 23540.0253877319*1000

print "Initial system volume: ${V0_metal} Angstroms^3"
Initial system volume: 23540.0253877319 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 = 7.54989
  ghost atom cutoff = 7.54989
  binsize = 3.77495, bins = 8 8 8
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 7.54989
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
       0   -8509.4165   -8509.4165   -8579.9961   -8579.9961       273.15       273.15    23540.025    23540.025    3202.5243    3202.5243 
    1000   -8437.4453   -8437.4453   -8508.5442   -8508.5442    275.16024    275.16024    23748.992    23748.992   -595.18808   -595.18808 
Loop time of 19.4499 on 1 procs for 1000 steps with 2000 atoms

Performance: 4.442 ns/day, 5.403 hours/ns, 51.414 timesteps/s
31.1% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 18.956     | 18.956     | 18.956     |   0.0 | 97.46
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.11142    | 0.11142    | 0.11142    |   0.0 |  0.57
Output  | 4.6968e-05 | 4.6968e-05 | 4.6968e-05 |   0.0 |  0.00
Modify  | 0.34829    | 0.34829    | 0.34829    |   0.0 |  1.79
Other   |            | 0.03406    |            |       |  0.18

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5471 ave 5471 max 5471 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:  336000 ave 336000 max 336000 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 336000
Ave neighs/atom = 168
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) = 4.577 | 4.577 | 4.577 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    1000   -8437.4453   -8437.4453   -8508.5442   -8508.5442    275.16024    275.16024    23748.992    23748.992   -595.18808   -595.18808 
    2000   -8436.2361   -8436.2361   -8505.8961   -8505.8961    269.59151    269.59151    23770.737    23770.737   -1340.6531   -1340.6531 
Loop time of 20.2286 on 1 procs for 1000 steps with 2000 atoms

Performance: 4.271 ns/day, 5.619 hours/ns, 49.435 timesteps/s
30.5% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 19.684     | 19.684     | 19.684     |   0.0 | 97.31
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.14964    | 0.14964    | 0.14964    |   0.0 |  0.74
Output  | 4.2915e-05 | 4.2915e-05 | 4.2915e-05 |   0.0 |  0.00
Modify  | 0.26984    | 0.26984    | 0.26984    |   0.0 |  1.33
Other   |            | 0.1247     |            |       |  0.62

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5471 ave 5471 max 5471 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:  324400 ave 324400 max 324400 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 324400
Ave neighs/atom = 162.2
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) = 4.577 | 4.577 | 4.577 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    2000   -8436.2361   -8436.2361   -8505.8961   -8505.8961    269.59151    269.59151    23770.737    23770.737   -1340.6531   -1340.6531 
    3000   -8438.8502   -8438.8502   -8507.5083   -8507.5083    265.71397    265.71397    23754.142    23754.142   -760.64384   -760.64384 
Loop time of 18.7821 on 1 procs for 1000 steps with 2000 atoms

Performance: 4.600 ns/day, 5.217 hours/ns, 53.242 timesteps/s
32.6% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 18.289     | 18.289     | 18.289     |   0.0 | 97.38
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.087264   | 0.087264   | 0.087264   |   0.0 |  0.46
Output  | 4.3154e-05 | 4.3154e-05 | 4.3154e-05 |   0.0 |  0.00
Modify  | 0.28832    | 0.28832    | 0.28832    |   0.0 |  1.54
Other   |            | 0.117      |            |       |  0.62

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5471 ave 5471 max 5471 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:  323652 ave 323652 max 323652 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 323652
Ave neighs/atom = 161.826
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) = 4.577 | 4.577 | 4.577 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    3000   -8438.8502   -8438.8502   -8507.5083   -8507.5083    265.71397    265.71397    23754.142    23754.142   -760.64384   -760.64384 
    4000   -8435.1432   -8435.1432   -8506.2835   -8506.2835    275.32034    275.32034    23720.057    23720.057    1635.5139    1635.5139 
Loop time of 18.0273 on 1 procs for 1000 steps with 2000 atoms

Performance: 4.793 ns/day, 5.008 hours/ns, 55.472 timesteps/s
34.1% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 17.559     | 17.559     | 17.559     |   0.0 | 97.40
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.096084   | 0.096084   | 0.096084   |   0.0 |  0.53
Output  | 3.8147e-05 | 3.8147e-05 | 3.8147e-05 |   0.0 |  0.00
Modify  | 0.31831    | 0.31831    | 0.31831    |   0.0 |  1.77
Other   |            | 0.05383    |            |       |  0.30

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5471 ave 5471 max 5471 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:  324292 ave 324292 max 324292 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 324292
Ave neighs/atom = 162.146
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) = 4.577 | 4.577 | 4.577 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    4000   -8435.1432   -8435.1432   -8506.2835   -8506.2835    275.32034    275.32034    23720.057    23720.057    1635.5139    1635.5139 
    5000   -8439.3391   -8439.3391   -8508.5024   -8508.5024    267.66896    267.66896    23737.754    23737.754      305.175      305.175 
Loop time of 18.066 on 1 procs for 1000 steps with 2000 atoms

Performance: 4.782 ns/day, 5.018 hours/ns, 55.353 timesteps/s
34.5% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 17.585     | 17.585     | 17.585     |   0.0 | 97.34
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.11761    | 0.11761    | 0.11761    |   0.0 |  0.65
Output  | 3.0041e-05 | 3.0041e-05 | 3.0041e-05 |   0.0 |  0.00
Modify  | 0.28868    | 0.28868    | 0.28868    |   0.0 |  1.60
Other   |            | 0.0746     |            |       |  0.41

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5471 ave 5471 max 5471 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:  325014 ave 325014 max 325014 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 325014
Ave neighs/atom = 162.507
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 = 272.19116408492, Press = 516.938407756523
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    5000   -8439.3391   -8439.3391   -8508.5024   -8508.5024    267.66896    267.66896    23737.754    23737.754      305.175      305.175 
    6000   -8435.5337   -8435.5337    -8505.437    -8505.437    270.53319    270.53319    23751.631    23751.631   -476.03594   -476.03594 
Loop time of 18.0318 on 1 procs for 1000 steps with 2000 atoms

Performance: 4.792 ns/day, 5.009 hours/ns, 55.458 timesteps/s
34.4% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 17.477     | 17.477     | 17.477     |   0.0 | 96.92
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.18799    | 0.18799    | 0.18799    |   0.0 |  1.04
Output  | 2.9802e-05 | 2.9802e-05 | 2.9802e-05 |   0.0 |  0.00
Modify  | 0.33262    | 0.33262    | 0.33262    |   0.0 |  1.84
Other   |            | 0.03408    |            |       |  0.19

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5471 ave 5471 max 5471 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:  324906 ave 324906 max 324906 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 324906
Ave neighs/atom = 162.453
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 = 272.274788708024, Press = 35.4525698537603
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    6000   -8435.5337   -8435.5337    -8505.437    -8505.437    270.53319    270.53319    23751.631    23751.631   -476.03594   -476.03594 
    7000    -8437.239    -8437.239   -8509.5684   -8509.5684    279.92229    279.92229    23772.908    23772.908    -2346.879    -2346.879 
Loop time of 17.0394 on 1 procs for 1000 steps with 2000 atoms

Performance: 5.071 ns/day, 4.733 hours/ns, 58.688 timesteps/s
36.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 16.66      | 16.66      | 16.66      |   0.0 | 97.77
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.096622   | 0.096622   | 0.096622   |   0.0 |  0.57
Output  | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 |   0.0 |  0.00
Modify  | 0.24932    | 0.24932    | 0.24932    |   0.0 |  1.46
Other   |            | 0.03366    |            |       |  0.20

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5471 ave 5471 max 5471 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:  323814 ave 323814 max 323814 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 323814
Ave neighs/atom = 161.907
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 = 272.372245067538, Press = 14.2148302211277
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    7000    -8437.239    -8437.239   -8509.5684   -8509.5684    279.92229    279.92229    23772.908    23772.908    -2346.879    -2346.879 
    8000    -8434.731    -8434.731   -8506.5175   -8506.5175    277.82152    277.82152    23771.009    23771.009   -1558.5497   -1558.5497 
Loop time of 18.059 on 1 procs for 1000 steps with 2000 atoms

Performance: 4.784 ns/day, 5.016 hours/ns, 55.374 timesteps/s
34.2% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 17.755     | 17.755     | 17.755     |   0.0 | 98.32
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.056593   | 0.056593   | 0.056593   |   0.0 |  0.31
Output  | 3.0994e-05 | 3.0994e-05 | 3.0994e-05 |   0.0 |  0.00
Modify  | 0.21297    | 0.21297    | 0.21297    |   0.0 |  1.18
Other   |            | 0.03412    |            |       |  0.19

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5471 ave 5471 max 5471 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:  323774 ave 323774 max 323774 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 323774
Ave neighs/atom = 161.887
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 = 273.391072251681, Press = -32.3797575801656
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    8000    -8434.731    -8434.731   -8506.5175   -8506.5175    277.82152    277.82152    23771.009    23771.009   -1558.5497   -1558.5497 
    9000   -8437.6964   -8437.6964   -8508.5446   -8508.5446    274.18966    274.18966    23709.537    23709.537    2329.4091    2329.4091 
Loop time of 17.6691 on 1 procs for 1000 steps with 2000 atoms

Performance: 4.890 ns/day, 4.908 hours/ns, 56.596 timesteps/s
34.9% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 17.304     | 17.304     | 17.304     |   0.0 | 97.93
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.076945   | 0.076945   | 0.076945   |   0.0 |  0.44
Output  | 2.1935e-05 | 2.1935e-05 | 2.1935e-05 |   0.0 |  0.00
Modify  | 0.25482    | 0.25482    | 0.25482    |   0.0 |  1.44
Other   |            | 0.03369    |            |       |  0.19

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5471 ave 5471 max 5471 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:  324006 ave 324006 max 324006 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 324006
Ave neighs/atom = 162.003
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 = 273.614087905241, Press = -5.18937940115457
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    9000   -8437.6964   -8437.6964   -8508.5446   -8508.5446    274.18966    274.18966    23709.537    23709.537    2329.4091    2329.4091 
   10000   -8437.2745   -8437.2745   -8507.3943   -8507.3943    271.37118    271.37118    23711.913    23711.913    2461.7606    2461.7606 
Loop time of 17.6465 on 1 procs for 1000 steps with 2000 atoms

Performance: 4.896 ns/day, 4.902 hours/ns, 56.668 timesteps/s
34.8% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 17.204     | 17.204     | 17.204     |   0.0 | 97.49
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.096544   | 0.096544   | 0.096544   |   0.0 |  0.55
Output  | 6.3181e-05 | 6.3181e-05 | 6.3181e-05 |   0.0 |  0.00
Modify  | 0.31193    | 0.31193    | 0.31193    |   0.0 |  1.77
Other   |            | 0.03373    |            |       |  0.19

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5471 ave 5471 max 5471 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:  325418 ave 325418 max 325418 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 325418
Ave neighs/atom = 162.709
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 = 273.490219598756, Press = 10.0840119587191
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   10000   -8437.2745   -8437.2745   -8507.3943   -8507.3943    271.37118    271.37118    23711.913    23711.913    2461.7606    2461.7606 
   11000   -8437.0361   -8437.0361   -8508.3384   -8508.3384    275.94708    275.94708    23745.625    23745.625   -230.66088   -230.66088 
Loop time of 17.687 on 1 procs for 1000 steps with 2000 atoms

Performance: 4.885 ns/day, 4.913 hours/ns, 56.539 timesteps/s
34.8% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 17.362     | 17.362     | 17.362     |   0.0 | 98.16
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.11843    | 0.11843    | 0.11843    |   0.0 |  0.67
Output  | 2.1935e-05 | 2.1935e-05 | 2.1935e-05 |   0.0 |  0.00
Modify  | 0.17275    | 0.17275    | 0.17275    |   0.0 |  0.98
Other   |            | 0.03351    |            |       |  0.19

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5471 ave 5471 max 5471 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:  325082 ave 325082 max 325082 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 325082
Ave neighs/atom = 162.541
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 = 273.383545826808, Press = 13.5594253198977
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   11000   -8437.0361   -8437.0361   -8508.3384   -8508.3384    275.94708    275.94708    23745.625    23745.625   -230.66088   -230.66088 
   12000   -8438.5279   -8438.5279   -8507.3428   -8507.3428    266.32099    266.32099    23763.954    23763.954   -1172.0591   -1172.0591 
Loop time of 17.9125 on 1 procs for 1000 steps with 2000 atoms

Performance: 4.823 ns/day, 4.976 hours/ns, 55.827 timesteps/s
34.5% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 17.375     | 17.375     | 17.375     |   0.0 | 97.00
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.1771     | 0.1771     | 0.1771     |   0.0 |  0.99
Output  | 3.0041e-05 | 3.0041e-05 | 3.0041e-05 |   0.0 |  0.00
Modify  | 0.29272    | 0.29272    | 0.29272    |   0.0 |  1.63
Other   |            | 0.06731    |            |       |  0.38

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5471 ave 5471 max 5471 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:  324688 ave 324688 max 324688 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 324688
Ave neighs/atom = 162.344
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 = 273.486479800812, Press = 3.7247419829376
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   12000   -8438.5279   -8438.5279   -8507.3428   -8507.3428    266.32099    266.32099    23763.954    23763.954   -1172.0591   -1172.0591 
   13000   -8433.5543   -8433.5543   -8506.5378   -8506.5378    282.45364    282.45364    23759.366    23759.366   -748.13737   -748.13737 
Loop time of 17.7793 on 1 procs for 1000 steps with 2000 atoms

Performance: 4.860 ns/day, 4.939 hours/ns, 56.245 timesteps/s
35.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 17.343     | 17.343     | 17.343     |   0.0 | 97.54
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.087215   | 0.087215   | 0.087215   |   0.0 |  0.49
Output  | 3.0041e-05 | 3.0041e-05 | 3.0041e-05 |   0.0 |  0.00
Modify  | 0.31447    | 0.31447    | 0.31447    |   0.0 |  1.77
Other   |            | 0.03504    |            |       |  0.20

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5471 ave 5471 max 5471 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:  323874 ave 323874 max 323874 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 323874
Ave neighs/atom = 161.937
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 = 273.563184185525, Press = 0.524720479167089
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   13000   -8433.5543   -8433.5543   -8506.5378   -8506.5378    282.45364    282.45364    23759.366    23759.366   -748.13737   -748.13737 
   14000   -8438.4447   -8438.4447   -8508.5243   -8508.5243    271.21536    271.21536    23747.513    23747.513   -403.96414   -403.96414 
Loop time of 16.4506 on 1 procs for 1000 steps with 2000 atoms

Performance: 5.252 ns/day, 4.570 hours/ns, 60.788 timesteps/s
38.1% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 16.084     | 16.084     | 16.084     |   0.0 | 97.77
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.10018    | 0.10018    | 0.10018    |   0.0 |  0.61
Output  | 3.0041e-05 | 3.0041e-05 | 3.0041e-05 |   0.0 |  0.00
Modify  | 0.25235    | 0.25235    | 0.25235    |   0.0 |  1.53
Other   |            | 0.01367    |            |       |  0.08

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5471 ave 5471 max 5471 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:  324160 ave 324160 max 324160 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 324160
Ave neighs/atom = 162.08
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 = 273.597069180362, Press = 1.6816730879302
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   14000   -8438.4447   -8438.4447   -8508.5243   -8508.5243    271.21536    271.21536    23747.513    23747.513   -403.96414   -403.96414 
   15000   -8434.6309   -8434.6309   -8507.2124   -8507.2124    280.89781    280.89781    23744.977    23744.977    215.73157    215.73157 
Loop time of 15.5596 on 1 procs for 1000 steps with 2000 atoms

Performance: 5.553 ns/day, 4.322 hours/ns, 64.269 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    | 15.185     | 15.185     | 15.185     |   0.0 | 97.59
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.097311   | 0.097311   | 0.097311   |   0.0 |  0.63
Output  | 3.0994e-05 | 3.0994e-05 | 3.0994e-05 |   0.0 |  0.00
Modify  | 0.24296    | 0.24296    | 0.24296    |   0.0 |  1.56
Other   |            | 0.03417    |            |       |  0.22

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5471 ave 5471 max 5471 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:  324540 ave 324540 max 324540 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 324540
Ave neighs/atom = 162.27
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 = 273.772057632865, Press = 4.46328668720591
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   15000   -8434.6309   -8434.6309   -8507.2124   -8507.2124    280.89781    280.89781    23744.977    23744.977    215.73157    215.73157 
   16000   -8437.4455   -8437.4455   -8507.8243   -8507.8243    272.37332    272.37332    23743.936    23743.936   -8.2238855   -8.2238855 
Loop time of 17.5157 on 1 procs for 1000 steps with 2000 atoms

Performance: 4.933 ns/day, 4.865 hours/ns, 57.092 timesteps/s
35.2% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 17.093     | 17.093     | 17.093     |   0.0 | 97.59
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.17801    | 0.17801    | 0.17801    |   0.0 |  1.02
Output  | 2.8849e-05 | 2.8849e-05 | 2.8849e-05 |   0.0 |  0.00
Modify  | 0.21102    | 0.21102    | 0.21102    |   0.0 |  1.20
Other   |            | 0.03352    |            |       |  0.19

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5471 ave 5471 max 5471 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:  324592 ave 324592 max 324592 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 324592
Ave neighs/atom = 162.296
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 = 273.702769218887, Press = 5.31567210537838
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   16000   -8437.4455   -8437.4455   -8507.8243   -8507.8243    272.37332    272.37332    23743.936    23743.936   -8.2238855   -8.2238855 
   17000   -8436.1662   -8436.1662   -8509.0847   -8509.0847    282.20191    282.20191    23791.522    23791.522   -3183.2285   -3183.2285 
Loop time of 16.9299 on 1 procs for 1000 steps with 2000 atoms

Performance: 5.103 ns/day, 4.703 hours/ns, 59.067 timesteps/s
36.3% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 16.508     | 16.508     | 16.508     |   0.0 | 97.51
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.13631    | 0.13631    | 0.13631    |   0.0 |  0.81
Output  | 3.0041e-05 | 3.0041e-05 | 3.0041e-05 |   0.0 |  0.00
Modify  | 0.25192    | 0.25192    | 0.25192    |   0.0 |  1.49
Other   |            | 0.03362    |            |       |  0.20

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5471 ave 5471 max 5471 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:  324468 ave 324468 max 324468 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 324468
Ave neighs/atom = 162.234
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 = 273.715431867267, Press = 4.66016265504358
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   17000   -8436.1662   -8436.1662   -8509.0847   -8509.0847    282.20191    282.20191    23791.522    23791.522   -3183.2285   -3183.2285 
   18000   -8438.3253   -8438.3253   -8507.6596   -8507.6596    268.33099    268.33099    23779.217    23779.217    -2570.586    -2570.586 
Loop time of 17.803 on 1 procs for 1000 steps with 2000 atoms

Performance: 4.853 ns/day, 4.945 hours/ns, 56.170 timesteps/s
36.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 17.312     | 17.312     | 17.312     |   0.0 | 97.24
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.078897   | 0.078897   | 0.078897   |   0.0 |  0.44
Output  | 2.8849e-05 | 2.8849e-05 | 2.8849e-05 |   0.0 |  0.00
Modify  | 0.35694    | 0.35694    | 0.35694    |   0.0 |  2.00
Other   |            | 0.05467    |            |       |  0.31

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5471 ave 5471 max 5471 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:  323706 ave 323706 max 323706 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 323706
Ave neighs/atom = 161.853
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 = 273.599377932119, Press = -2.88128946232293
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   18000   -8438.3253   -8438.3253   -8507.6596   -8507.6596    268.33099    268.33099    23779.217    23779.217    -2570.586    -2570.586 
   19000    -8435.709    -8435.709   -8508.4453   -8508.4453    281.49685    281.49685    23730.028    23730.028    1077.1091    1077.1091 
Loop time of 16.9967 on 1 procs for 1000 steps with 2000 atoms

Performance: 5.083 ns/day, 4.721 hours/ns, 58.835 timesteps/s
36.4% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 16.483     | 16.483     | 16.483     |   0.0 | 96.98
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.14689    | 0.14689    | 0.14689    |   0.0 |  0.86
Output  | 3.0041e-05 | 3.0041e-05 | 3.0041e-05 |   0.0 |  0.00
Modify  | 0.33355    | 0.33355    | 0.33355    |   0.0 |  1.96
Other   |            | 0.03359    |            |       |  0.20

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5471 ave 5471 max 5471 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:  323416 ave 323416 max 323416 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 323416
Ave neighs/atom = 161.708
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 = 273.617154837874, Press = -1.01968675132208
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   19000    -8435.709    -8435.709   -8508.4453   -8508.4453    281.49685    281.49685    23730.028    23730.028    1077.1091    1077.1091 
   20000   -8437.9973   -8437.9973     -8508.77     -8508.77    273.89771    273.89771    23730.506    23730.506    830.43715    830.43715 
Loop time of 16.0453 on 1 procs for 1000 steps with 2000 atoms

Performance: 5.385 ns/day, 4.457 hours/ns, 62.324 timesteps/s
38.5% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 15.76      | 15.76      | 15.76      |   0.0 | 98.22
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.1185     | 0.1185     | 0.1185     |   0.0 |  0.74
Output  | 2.408e-05  | 2.408e-05  | 2.408e-05  |   0.0 |  0.00
Modify  | 0.15296    | 0.15296    | 0.15296    |   0.0 |  0.95
Other   |            | 0.01374    |            |       |  0.09

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5471 ave 5471 max 5471 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:  324856 ave 324856 max 324856 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 324856
Ave neighs/atom = 162.428
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 = 273.565307866727, Press = 1.89817381622243
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   20000   -8437.9973   -8437.9973     -8508.77     -8508.77    273.89771    273.89771    23730.506    23730.506    830.43715    830.43715 
   21000   -8434.5011   -8434.5011   -8505.9866   -8505.9866    276.65625    276.65625    23737.408    23737.408    817.28486    817.28486 
Loop time of 16.3164 on 1 procs for 1000 steps with 2000 atoms

Performance: 5.295 ns/day, 4.532 hours/ns, 61.288 timesteps/s
37.7% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 15.905     | 15.905     | 15.905     |   0.0 | 97.48
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.14725    | 0.14725    | 0.14725    |   0.0 |  0.90
Output  | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 |   0.0 |  0.00
Modify  | 0.21073    | 0.21073    | 0.21073    |   0.0 |  1.29
Other   |            | 0.05375    |            |       |  0.33

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5471 ave 5471 max 5471 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:  324992 ave 324992 max 324992 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 324992
Ave neighs/atom = 162.496
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 = 273.690057745914, Press = 2.75960314061694
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   21000   -8434.5011   -8434.5011   -8505.9866   -8505.9866    276.65625    276.65625    23737.408    23737.408    817.28486    817.28486 
   22000   -8439.8496   -8439.8496     -8508.24     -8508.24    264.67766    264.67766    23758.437    23758.437   -1414.5063   -1414.5063 
Loop time of 15.1871 on 1 procs for 1000 steps with 2000 atoms

Performance: 5.689 ns/day, 4.219 hours/ns, 65.845 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    | 14.722     | 14.722     | 14.722     |   0.0 | 96.94
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.15824    | 0.15824    | 0.15824    |   0.0 |  1.04
Output  | 2.8849e-05 | 2.8849e-05 | 2.8849e-05 |   0.0 |  0.00
Modify  | 0.25295    | 0.25295    | 0.25295    |   0.0 |  1.67
Other   |            | 0.0538     |            |       |  0.35

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5471 ave 5471 max 5471 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:  324598 ave 324598 max 324598 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 324598
Ave neighs/atom = 162.299
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 = 273.683516105239, Press = 4.57950223163997
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   22000   -8439.8496   -8439.8496     -8508.24     -8508.24    264.67766    264.67766    23758.437    23758.437   -1414.5063   -1414.5063 
   23000    -8437.816    -8437.816   -8507.4012   -8507.4012    269.30187    269.30187    23794.398    23794.398   -3154.4775   -3154.4775 
Loop time of 13.3415 on 1 procs for 1000 steps with 2000 atoms

Performance: 6.476 ns/day, 3.706 hours/ns, 74.954 timesteps/s
45.9% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 12.997     | 12.997     | 12.997     |   0.0 | 97.42
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.10826    | 0.10826    | 0.10826    |   0.0 |  0.81
Output  | 2.9802e-05 | 2.9802e-05 | 2.9802e-05 |   0.0 |  0.00
Modify  | 0.22249    | 0.22249    | 0.22249    |   0.0 |  1.67
Other   |            | 0.01381    |            |       |  0.10

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5471 ave 5471 max 5471 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:  323870 ave 323870 max 323870 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 323870
Ave neighs/atom = 161.935
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 = 273.538586144061, Press = -0.61238742746744
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   23000    -8437.816    -8437.816   -8507.4012   -8507.4012    269.30187    269.30187    23794.398    23794.398   -3154.4775   -3154.4775 
   24000   -8439.0594   -8439.0594   -8507.8535   -8507.8535    266.24043    266.24043    23757.698    23757.698    -948.5293    -948.5293 
Loop time of 13.6868 on 1 procs for 1000 steps with 2000 atoms

Performance: 6.313 ns/day, 3.802 hours/ns, 73.063 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    | 13.355     | 13.355     | 13.355     |   0.0 | 97.58
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.09639    | 0.09639    | 0.09639    |   0.0 |  0.70
Output  | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 |   0.0 |  0.00
Modify  | 0.22147    | 0.22147    | 0.22147    |   0.0 |  1.62
Other   |            | 0.01367    |            |       |  0.10

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5471 ave 5471 max 5471 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:  323692 ave 323692 max 323692 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 323692
Ave neighs/atom = 161.846
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 = 273.478185764347, Press = -1.58035750967393
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   24000   -8439.0594   -8439.0594   -8507.8535   -8507.8535    266.24043    266.24043    23757.698    23757.698    -948.5293    -948.5293 
   25000   -8436.1502   -8436.1502   -8507.9594   -8507.9594    277.90902    277.90902     23723.98     23723.98     1431.347     1431.347 
Loop time of 13.4308 on 1 procs for 1000 steps with 2000 atoms

Performance: 6.433 ns/day, 3.731 hours/ns, 74.456 timesteps/s
45.9% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 13.188     | 13.188     | 13.188     |   0.0 | 98.19
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.056932   | 0.056932   | 0.056932   |   0.0 |  0.42
Output  | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 |   0.0 |  0.00
Modify  | 0.172      | 0.172      | 0.172      |   0.0 |  1.28
Other   |            | 0.01385    |            |       |  0.10

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5471 ave 5471 max 5471 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:  324314 ave 324314 max 324314 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 324314
Ave neighs/atom = 162.157
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 = 273.413940584658, Press = 0.639813133744192
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   25000   -8436.1502   -8436.1502   -8507.9594   -8507.9594    277.90902    277.90902     23723.98     23723.98     1431.347     1431.347 
   26000   -8441.3068   -8441.3068   -8510.7551   -8510.7551    268.77183    268.77183    23731.229    23731.229    464.44765    464.44765 
Loop time of 14.4092 on 1 procs for 1000 steps with 2000 atoms

Performance: 5.996 ns/day, 4.003 hours/ns, 69.400 timesteps/s
42.9% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 14.043     | 14.043     | 14.043     |   0.0 | 97.46
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.058616   | 0.058616   | 0.058616   |   0.0 |  0.41
Output  | 3.0041e-05 | 3.0041e-05 | 3.0041e-05 |   0.0 |  0.00
Modify  | 0.27315    | 0.27315    | 0.27315    |   0.0 |  1.90
Other   |            | 0.03426    |            |       |  0.24

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5471 ave 5471 max 5471 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:  324804 ave 324804 max 324804 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 324804
Ave neighs/atom = 162.402
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 = 273.299268740709, Press = 2.25603911003094
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   26000   -8441.3068   -8441.3068   -8510.7551   -8510.7551    268.77183    268.77183    23731.229    23731.229    464.44765    464.44765 
   27000   -8436.4942   -8436.4942    -8508.185    -8508.185    277.45091    277.45091    23753.607    23753.607   -701.90416   -701.90416 
Loop time of 14.1081 on 1 procs for 1000 steps with 2000 atoms

Performance: 6.124 ns/day, 3.919 hours/ns, 70.881 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    | 13.685     | 13.685     | 13.685     |   0.0 | 97.00
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.10744    | 0.10744    | 0.10744    |   0.0 |  0.76
Output  | 3.0041e-05 | 3.0041e-05 | 3.0041e-05 |   0.0 |  0.00
Modify  | 0.24152    | 0.24152    | 0.24152    |   0.0 |  1.71
Other   |            | 0.07388    |            |       |  0.52

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5471 ave 5471 max 5471 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:  325216 ave 325216 max 325216 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 325216
Ave neighs/atom = 162.608
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
23744.5989016939

print "LAMMPS calculation completed"
LAMMPS calculation completed
quit 0