# 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 3.519999977946282*${_u_distance}
variable latticeconst_converted equal 3.519999977946282*1
lattice       fcc  ${latticeconst_converted}
lattice       fcc  3.51999997794628
Lattice spacing in x,y,z = 3.52 3.52 3.52
region        simbox  block 0 10 0 10 0 10 units lattice
create_box    1 simbox
Created orthogonal box = (0 0 0) to (35.2 35.2 35.2)
  1 by 1 by 1 MPI processor grid
create_atoms  1 box
Created 4000 atoms
  create_atoms CPU = 0.000468969 secs

variable mass_converted equal 58.6934*${_u_mass}
variable mass_converted equal 58.6934*1

# specify which KIM Model to use
pair_style    kim EAM_Dynamo_Foiles_1985_Ni__MO_010059867259_000
pair_coeff    * * Ni
mass          1 ${mass_converted}
mass          1 58.6934

# initial volume
variable      v equal vol      # assign formula
variable      V0 equal ${v}    # evaluate initial value
variable      V0 equal 43614.2071802368    
variable      V0_metal equal ${V0}/(${_u_distance}*${_u_distance}*${_u_distance})
variable      V0_metal equal 43614.2071802368/(${_u_distance}*${_u_distance}*${_u_distance})
variable      V0_metal equal 43614.2071802368/(1*${_u_distance}*${_u_distance})
variable      V0_metal equal 43614.2071802368/(1*1*${_u_distance})
variable      V0_metal equal 43614.2071802368/(1*1*1)
variable      V0_metal_times1000 equal ${V0_metal}*1000
variable      V0_metal_times1000 equal 43614.2071802368*1000

print "Initial system volume: ${V0_metal} Angstroms^3"
Initial system volume: 43614.2071802368 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 = 6.8
  ghost atom cutoff = 6.8
  binsize = 3.4, bins = 11 11 11
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 6.8
      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   -17658.806   -17658.806       -17800       -17800       273.15       273.15    43614.207    43614.207    3457.8333    3457.8333 
    1000   -17506.639   -17506.639   -17655.193   -17655.193    287.38736    287.38736    44113.028    44113.028   -272.12417   -272.12417 
Loop time of 19.1308 on 1 procs for 1000 steps with 4000 atoms

Performance: 4.516 ns/day, 5.314 hours/ns, 52.272 timesteps/s
43.6% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 18.612     | 18.612     | 18.612     |   0.0 | 97.29
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.07891    | 0.07891    | 0.07891    |   0.0 |  0.41
Output  | 4.7922e-05 | 4.7922e-05 | 4.7922e-05 |   0.0 |  0.00
Modify  | 0.38069    | 0.38069    | 0.38069    |   0.0 |  1.99
Other   |            | 0.05946    |            |       |  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:  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   -17506.639   -17506.639   -17655.193   -17655.193    287.38736    287.38736    44113.028    44113.028   -272.12417   -272.12417 
    2000    -17517.93    -17517.93   -17658.876   -17658.876    272.67015    272.67015    44124.207    44124.207   -1176.9633   -1176.9633 
Loop time of 20.009 on 1 procs for 1000 steps with 4000 atoms

Performance: 4.318 ns/day, 5.558 hours/ns, 49.977 timesteps/s
44.4% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 19.594     | 19.594     | 19.594     |   0.0 | 97.93
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.058532   | 0.058532   | 0.058532   |   0.0 |  0.29
Output  | 4.3869e-05 | 4.3869e-05 | 4.3869e-05 |   0.0 |  0.00
Modify  | 0.31694    | 0.31694    | 0.31694    |   0.0 |  1.58
Other   |            | 0.03958    |            |       |  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:  533426 ave 533426 max 533426 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 533426
Ave neighs/atom = 133.357
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    -17517.93    -17517.93   -17658.876   -17658.876    272.67015    272.67015    44124.207    44124.207   -1176.9633   -1176.9633 
    3000   -17512.208   -17512.208    -17655.61    -17655.61    277.42078    277.42078    44101.582    44101.582    81.702158    81.702158 
Loop time of 20.4864 on 1 procs for 1000 steps with 4000 atoms

Performance: 4.217 ns/day, 5.691 hours/ns, 48.813 timesteps/s
43.6% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 20.013     | 20.013     | 20.013     |   0.0 | 97.69
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.098842   | 0.098842   | 0.098842   |   0.0 |  0.48
Output  | 4.1962e-05 | 4.1962e-05 | 4.1962e-05 |   0.0 |  0.00
Modify  | 0.35457    | 0.35457    | 0.35457    |   0.0 |  1.73
Other   |            | 0.01954    |            |       |  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:  534190 ave 534190 max 534190 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 534190
Ave neighs/atom = 133.548
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   -17512.208   -17512.208    -17655.61    -17655.61    277.42078    277.42078    44101.582    44101.582    81.702158    81.702158 
    4000   -17515.602   -17515.602   -17655.752   -17655.752    271.12931    271.12931    44090.843    44090.843    400.79227    400.79227 
Loop time of 19.0266 on 1 procs for 1000 steps with 4000 atoms

Performance: 4.541 ns/day, 5.285 hours/ns, 52.558 timesteps/s
46.9% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 18.611     | 18.611     | 18.611     |   0.0 | 97.82
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.05856    | 0.05856    | 0.05856    |   0.0 |  0.31
Output  | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 |   0.0 |  0.00
Modify  | 0.3371     | 0.3371     | 0.3371     |   0.0 |  1.77
Other   |            | 0.01978    |            |       |  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:  534032 ave 534032 max 534032 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 534032
Ave neighs/atom = 133.508
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   -17515.602   -17515.602   -17655.752   -17655.752    271.12931    271.12931    44090.843    44090.843    400.79227    400.79227 
    5000   -17516.177   -17516.177   -17653.979   -17653.979    266.58599    266.58599    44094.412    44094.412    394.27755    394.27755 
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
43.9% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 19.816     | 19.816     | 19.816     |   0.0 | 97.17
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.15951    | 0.15951    | 0.15951    |   0.0 |  0.78
Output  | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 |   0.0 |  0.00
Modify  | 0.35849    | 0.35849    | 0.35849    |   0.0 |  1.76
Other   |            | 0.05982    |            |       |  0.29

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5841 ave 5841 max 5841 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  533764 ave 533764 max 533764 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 533764
Ave neighs/atom = 133.441
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 = 274.411343044187, Press = -17.0208815388348
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   -17516.177   -17516.177   -17653.979   -17653.979    266.58599    266.58599    44094.412    44094.412    394.27755    394.27755 
    6000   -17511.801   -17511.801   -17655.839   -17655.839     278.6519     278.6519    44092.634    44092.634    463.27573    463.27573 
Loop time of 20.5402 on 1 procs for 1000 steps with 4000 atoms

Performance: 4.206 ns/day, 5.706 hours/ns, 48.685 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    | 20         | 20         | 20         |   0.0 | 97.37
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.078784   | 0.078784   | 0.078784   |   0.0 |  0.38
Output  | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 |   0.0 |  0.00
Modify  | 0.42192    | 0.42192    | 0.42192    |   0.0 |  2.05
Other   |            | 0.03961    |            |       |  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:  533806 ave 533806 max 533806 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 533806
Ave neighs/atom = 133.452
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 = 272.653075639876, Press = -20.0659879228235
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   -17511.801   -17511.801   -17655.839   -17655.839     278.6519     278.6519    44092.634    44092.634    463.27573    463.27573 
    7000   -17516.845   -17516.845   -17658.231   -17658.231    273.52151    273.52151    44033.628    44033.628    2461.0454    2461.0454 
Loop time of 18.1801 on 1 procs for 1000 steps with 4000 atoms

Performance: 4.752 ns/day, 5.050 hours/ns, 55.005 timesteps/s
49.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 17.678     | 17.678     | 17.678     |   0.0 | 97.24
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.078446   | 0.078446   | 0.078446   |   0.0 |  0.43
Output  | 3.2187e-05 | 3.2187e-05 | 3.2187e-05 |   0.0 |  0.00
Modify  | 0.38443    | 0.38443    | 0.38443    |   0.0 |  2.11
Other   |            | 0.03952    |            |       |  0.22

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:  533940 ave 533940 max 533940 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 533940
Ave neighs/atom = 133.485
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 = 273.035074899195, Press = 17.5102818547376
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   -17516.845   -17516.845   -17658.231   -17658.231    273.52151    273.52151    44033.628    44033.628    2461.0454    2461.0454 
    8000   -17514.138   -17514.138   -17652.899   -17652.899    268.44086    268.44086    44127.848    44127.848   -801.64607   -801.64607 
Loop time of 19.2682 on 1 procs for 1000 steps with 4000 atoms

Performance: 4.484 ns/day, 5.352 hours/ns, 51.899 timesteps/s
46.2% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 18.728     | 18.728     | 18.728     |   0.0 | 97.20
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.059152   | 0.059152   | 0.059152   |   0.0 |  0.31
Output  | 3.6001e-05 | 3.6001e-05 | 3.6001e-05 |   0.0 |  0.00
Modify  | 0.44159    | 0.44159    | 0.44159    |   0.0 |  2.29
Other   |            | 0.03952    |            |       |  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:  534014 ave 534014 max 534014 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 534014
Ave neighs/atom = 133.504
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 = 272.903894258434, Press = 18.5597602324974
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   -17514.138   -17514.138   -17652.899   -17652.899    268.44086    268.44086    44127.848    44127.848   -801.64607   -801.64607 
    9000   -17517.682   -17517.682   -17656.792   -17656.792    269.11707    269.11707    44131.203    44131.203   -1318.4076   -1318.4076 
Loop time of 19.9057 on 1 procs for 1000 steps with 4000 atoms

Performance: 4.340 ns/day, 5.529 hours/ns, 50.237 timesteps/s
44.3% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 19.437     | 19.437     | 19.437     |   0.0 | 97.64
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.13891    | 0.13891    | 0.13891    |   0.0 |  0.70
Output  | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 |   0.0 |  0.00
Modify  | 0.27039    | 0.27039    | 0.27039    |   0.0 |  1.36
Other   |            | 0.05947    |            |       |  0.30

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5841 ave 5841 max 5841 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  533576 ave 533576 max 533576 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 533576
Ave neighs/atom = 133.394
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 = 272.582618042173, Press = -1.98469688867815
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   -17517.682   -17517.682   -17656.792   -17656.792    269.11707    269.11707    44131.203    44131.203   -1318.4076   -1318.4076 
   10000   -17512.456   -17512.456   -17656.203   -17656.203    278.08897    278.08897    44096.996    44096.996    197.90394    197.90394 
Loop time of 19.5113 on 1 procs for 1000 steps with 4000 atoms

Performance: 4.428 ns/day, 5.420 hours/ns, 51.252 timesteps/s
45.5% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 19.02      | 19.02      | 19.02      |   0.0 | 97.48
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.078871   | 0.078871   | 0.078871   |   0.0 |  0.40
Output  | 4.5061e-05 | 4.5061e-05 | 4.5061e-05 |   0.0 |  0.00
Modify  | 0.37311    | 0.37311    | 0.37311    |   0.0 |  1.91
Other   |            | 0.03966    |            |       |  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:  533850 ave 533850 max 533850 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 533850
Ave neighs/atom = 133.463
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 = 272.500353440866, Press = -4.82342677158353
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   -17512.456   -17512.456   -17656.203   -17656.203    278.08897    278.08897    44096.996    44096.996    197.90394    197.90394 
   11000   -17512.628   -17512.628   -17655.914   -17655.914    277.19538    277.19538    44073.898    44073.898    1133.3634    1133.3634 
Loop time of 20.2391 on 1 procs for 1000 steps with 4000 atoms

Performance: 4.269 ns/day, 5.622 hours/ns, 49.409 timesteps/s
43.9% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 19.67      | 19.67      | 19.67      |   0.0 | 97.19
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.099275   | 0.099275   | 0.099275   |   0.0 |  0.49
Output  | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 |   0.0 |  0.00
Modify  | 0.38818    | 0.38818    | 0.38818    |   0.0 |  1.92
Other   |            | 0.08181    |            |       |  0.40

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:  533960 ave 533960 max 533960 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 533960
Ave neighs/atom = 133.49
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 = 272.591392048911, Press = 1.71101523468579
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   -17512.628   -17512.628   -17655.914   -17655.914    277.19538    277.19538    44073.898    44073.898    1133.3634    1133.3634 
   12000   -17515.773   -17515.773   -17657.514   -17657.514    274.20755    274.20755    44104.851    44104.851   -326.76639   -326.76639 
Loop time of 18.0508 on 1 procs for 1000 steps with 4000 atoms

Performance: 4.786 ns/day, 5.014 hours/ns, 55.399 timesteps/s
49.1% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 17.608     | 17.608     | 17.608     |   0.0 | 97.55
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.038578   | 0.038578   | 0.038578   |   0.0 |  0.21
Output  | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 |   0.0 |  0.00
Modify  | 0.36358    | 0.36358    | 0.36358    |   0.0 |  2.01
Other   |            | 0.04024    |            |       |  0.22

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:  533952 ave 533952 max 533952 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 533952
Ave neighs/atom = 133.488
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 = 272.852147662646, Press = 5.84289041847228
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   -17515.773   -17515.773   -17657.514   -17657.514    274.20755    274.20755    44104.851    44104.851   -326.76639   -326.76639 
   13000   -17516.711   -17516.711   -17657.417   -17657.417    272.20572    272.20572    44172.343    44172.343    -2996.797    -2996.797 
Loop time of 19.3111 on 1 procs for 1000 steps with 4000 atoms

Performance: 4.474 ns/day, 5.364 hours/ns, 51.784 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    | 18.77      | 18.77      | 18.77      |   0.0 | 97.20
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.11898    | 0.11898    | 0.11898    |   0.0 |  0.62
Output  | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 |   0.0 |  0.00
Modify  | 0.34203    | 0.34203    | 0.34203    |   0.0 |  1.77
Other   |            | 0.07958    |            |       |  0.41

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:  533896 ave 533896 max 533896 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 533896
Ave neighs/atom = 133.474
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 = 272.752982104943, Press = -2.52369436264774
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   -17516.711   -17516.711   -17657.417   -17657.417    272.20572    272.20572    44172.343    44172.343    -2996.797    -2996.797 
   14000   -17511.023   -17511.023   -17653.954   -17653.954    276.50915    276.50915    44096.431    44096.431    455.44605    455.44605 
Loop time of 19.312 on 1 procs for 1000 steps with 4000 atoms

Performance: 4.474 ns/day, 5.364 hours/ns, 51.781 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    | 18.753     | 18.753     | 18.753     |   0.0 | 97.11
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.099251   | 0.099251   | 0.099251   |   0.0 |  0.51
Output  | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 |   0.0 |  0.00
Modify  | 0.43961    | 0.43961    | 0.43961    |   0.0 |  2.28
Other   |            | 0.01978    |            |       |  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:  533766 ave 533766 max 533766 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 533766
Ave neighs/atom = 133.441
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 = 272.764664486652, Press = -6.39947418763657
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   -17511.023   -17511.023   -17653.954   -17653.954    276.50915    276.50915    44096.431    44096.431    455.44605    455.44605 
   15000   -17514.775   -17514.775   -17655.297   -17655.297    271.84854    271.84854     44075.64     44075.64    1047.4405    1047.4405 
Loop time of 18.8866 on 1 procs for 1000 steps with 4000 atoms

Performance: 4.575 ns/day, 5.246 hours/ns, 52.948 timesteps/s
47.5% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 18.425     | 18.425     | 18.425     |   0.0 | 97.56
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.099096   | 0.099096   | 0.099096   |   0.0 |  0.52
Output  | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 |   0.0 |  0.00
Modify  | 0.3225     | 0.3225     | 0.3225     |   0.0 |  1.71
Other   |            | 0.03959    |            |       |  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:  533782 ave 533782 max 533782 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 533782
Ave neighs/atom = 133.446
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 = 272.802169805476, Press = 1.1568042566388
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   -17514.775   -17514.775   -17655.297   -17655.297    271.84854    271.84854     44075.64     44075.64    1047.4405    1047.4405 
   16000   -17517.034   -17517.034    -17656.09    -17656.09    269.01431    269.01431    44096.677    44096.677    119.70243    119.70243 
Loop time of 19.8317 on 1 procs for 1000 steps with 4000 atoms

Performance: 4.357 ns/day, 5.509 hours/ns, 50.424 timesteps/s
44.8% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 19.43      | 19.43      | 19.43      |   0.0 | 97.98
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.058736   | 0.058736   | 0.058736   |   0.0 |  0.30
Output  | 3.314e-05  | 3.314e-05  | 3.314e-05  |   0.0 |  0.00
Modify  | 0.30242    | 0.30242    | 0.30242    |   0.0 |  1.52
Other   |            | 0.04       |            |       |  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:  533926 ave 533926 max 533926 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 533926
Ave neighs/atom = 133.482
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 = 272.814197599173, Press = 1.81268701982604
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   -17517.034   -17517.034    -17656.09    -17656.09    269.01431    269.01431    44096.677    44096.677    119.70243    119.70243 
   17000   -17511.116   -17511.116   -17652.693   -17652.693    273.89012    273.89012    44126.915    44126.915   -657.91272   -657.91272 
Loop time of 20.0693 on 1 procs for 1000 steps with 4000 atoms

Performance: 4.305 ns/day, 5.575 hours/ns, 49.827 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    | 19.531     | 19.531     | 19.531     |   0.0 | 97.32
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.078756   | 0.078756   | 0.078756   |   0.0 |  0.39
Output  | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 |   0.0 |  0.00
Modify  | 0.42058    | 0.42058    | 0.42058    |   0.0 |  2.10
Other   |            | 0.03929    |            |       |  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:  534122 ave 534122 max 534122 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 534122
Ave neighs/atom = 133.53
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 = 272.953476506466, Press = -0.598336838189129
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   -17511.116   -17511.116   -17652.693   -17652.693    273.89012    273.89012    44126.915    44126.915   -657.91272   -657.91272 
   18000   -17517.521   -17517.521   -17656.084   -17656.084    268.05883    268.05883    44083.153    44083.153    640.31067    640.31067 
Loop time of 19.322 on 1 procs for 1000 steps with 4000 atoms

Performance: 4.472 ns/day, 5.367 hours/ns, 51.755 timesteps/s
46.4% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 18.705     | 18.705     | 18.705     |   0.0 | 96.81
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.059327   | 0.059327   | 0.059327   |   0.0 |  0.31
Output  | 3.8147e-05 | 3.8147e-05 | 3.8147e-05 |   0.0 |  0.00
Modify  | 0.5075     | 0.5075     | 0.5075     |   0.0 |  2.63
Other   |            | 0.04986    |            |       |  0.26

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:  533706 ave 533706 max 533706 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 533706
Ave neighs/atom = 133.427
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 = 273.009969631758, Press = -3.35632836393972
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   -17517.521   -17517.521   -17656.084   -17656.084    268.05883    268.05883    44083.153    44083.153    640.31067    640.31067 
   19000   -17508.805   -17508.805   -17653.686   -17653.686    280.28334    280.28334    44069.708    44069.708    1627.8261    1627.8261 
Loop time of 23.6485 on 1 procs for 1000 steps with 4000 atoms

Performance: 3.654 ns/day, 6.569 hours/ns, 42.286 timesteps/s
38.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 23.062     | 23.062     | 23.062     |   0.0 | 97.52
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.14956    | 0.14956    | 0.14956    |   0.0 |  0.63
Output  | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 |   0.0 |  0.00
Modify  | 0.36673    | 0.36673    | 0.36673    |   0.0 |  1.55
Other   |            | 0.07005    |            |       |  0.30

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5841 ave 5841 max 5841 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  533864 ave 533864 max 533864 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 533864
Ave neighs/atom = 133.466
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 = 273.109657246861, Press = 0.562721331318748
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   -17508.805   -17508.805   -17653.686   -17653.686    280.28334    280.28334    44069.708    44069.708    1627.8261    1627.8261 
   20000   -17515.633   -17515.633   -17656.557   -17656.557    272.62834    272.62834    44106.843    44106.843   -341.99164   -341.99164 
Loop time of 24.1136 on 1 procs for 1000 steps with 4000 atoms

Performance: 3.583 ns/day, 6.698 hours/ns, 41.470 timesteps/s
37.4% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 23.508     | 23.508     | 23.508     |   0.0 | 97.49
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.1197     | 0.1197     | 0.1197     |   0.0 |  0.50
Output  | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 |   0.0 |  0.00
Modify  | 0.45458    | 0.45458    | 0.45458    |   0.0 |  1.89
Other   |            | 0.03125    |            |       |  0.13

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5841 ave 5841 max 5841 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  533824 ave 533824 max 533824 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 533824
Ave neighs/atom = 133.456
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 = 273.147338648481, Press = 2.63784666702707
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 
   20000   -17515.633   -17515.633   -17656.557   -17656.557    272.62834    272.62834    44106.843    44106.843   -341.99164   -341.99164 
   21000   -17515.701   -17515.701   -17656.888   -17656.888    273.13604    273.13604     44131.83     44131.83   -1339.2062   -1339.2062 
Loop time of 25.2969 on 1 procs for 1000 steps with 4000 atoms

Performance: 3.415 ns/day, 7.027 hours/ns, 39.531 timesteps/s
35.7% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 24.792     | 24.792     | 24.792     |   0.0 | 98.01
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.10971    | 0.10971    | 0.10971    |   0.0 |  0.43
Output  | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 |   0.0 |  0.00
Modify  | 0.35489    | 0.35489    | 0.35489    |   0.0 |  1.40
Other   |            | 0.03978    |            |       |  0.16

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:  533910 ave 533910 max 533910 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 533910
Ave neighs/atom = 133.477
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
44101.651440384

print "LAMMPS calculation completed"
LAMMPS calculation completed
quit 0