# 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 3.5199998259544394*${_u_distance}
variable latticeconst_converted equal 3.5199998259544394*1
lattice       fcc  ${latticeconst_converted}
lattice       fcc  3.51999982595444
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 = 0.000450134 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_FoilesBaskesDaw_1986Universal3_Ni__MO_580571659842_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 43614.201530518    
variable      V0_metal equal ${V0}/(${_u_distance}*${_u_distance}*${_u_distance})
variable      V0_metal equal 43614.201530518/(${_u_distance}*${_u_distance}*${_u_distance})
variable      V0_metal equal 43614.201530518/(1*${_u_distance}*${_u_distance})
variable      V0_metal equal 43614.201530518/(1*1*${_u_distance})
variable      V0_metal equal 43614.201530518/(1*1*1)
variable      V0_metal_times1000 equal ${V0_metal}*1000
variable      V0_metal_times1000 equal 43614.201530518*1000

print "Initial system volume: ${V0_metal} Angstroms^3"
Initial system volume: 43614.201530518 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    43614.202    43614.202    3458.0156    3458.0156 
    1000   -17506.078   -17506.078   -17648.593   -17648.593      275.704      275.704    44152.678    44152.678    659.20864    659.20864 
Loop time of 22.6381 on 1 procs for 1000 steps with 4000 atoms

Performance: 3.817 ns/day, 6.288 hours/ns, 44.173 timesteps/s
35.3% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 22.051     | 22.051     | 22.051     |   0.0 | 97.41
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.10928    | 0.10928    | 0.10928    |   0.0 |  0.48
Output  | 4.3869e-05 | 4.3869e-05 | 4.3869e-05 |   0.0 |  0.00
Modify  | 0.43747    | 0.43747    | 0.43747    |   0.0 |  1.93
Other   |            | 0.03992    |            |       |  0.18

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5841 ave 5841 max 5841 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  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   -17506.078   -17506.078   -17648.593   -17648.593      275.704      275.704    44152.678    44152.678    659.20864    659.20864 
    2000   -17517.941   -17517.941   -17660.077   -17660.077    274.97136    274.97136    44170.826    44170.826   -1489.3095   -1489.3095 
Loop time of 24.6912 on 1 procs for 1000 steps with 4000 atoms

Performance: 3.499 ns/day, 6.859 hours/ns, 40.500 timesteps/s
36.5% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 23.91      | 23.91      | 23.91      |   0.0 | 96.84
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.15967    | 0.15967    | 0.15967    |   0.0 |  0.65
Output  | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 |   0.0 |  0.00
Modify  | 0.56154    | 0.56154    | 0.56154    |   0.0 |  2.27
Other   |            | 0.06008    |            |       |  0.24

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:  532922 ave 532922 max 532922 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 532922
Ave neighs/atom = 133.231
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   -17517.941   -17517.941   -17660.077   -17660.077    274.97136    274.97136    44170.826    44170.826   -1489.3095   -1489.3095 
    3000   -17511.255   -17511.255   -17656.054   -17656.054    280.12367    280.12367    44136.421    44136.421    477.24426    477.24426 
Loop time of 25.5276 on 1 procs for 1000 steps with 4000 atoms

Performance: 3.385 ns/day, 7.091 hours/ns, 39.173 timesteps/s
35.5% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 24.999     | 24.999     | 24.999     |   0.0 | 97.93
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.11934    | 0.11934    | 0.11934    |   0.0 |  0.47
Output  | 4.1008e-05 | 4.1008e-05 | 4.1008e-05 |   0.0 |  0.00
Modify  | 0.34931    | 0.34931    | 0.34931    |   0.0 |  1.37
Other   |            | 0.06025    |            |       |  0.24

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:  533664 ave 533664 max 533664 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 533664
Ave neighs/atom = 133.416
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   -17511.255   -17511.255   -17656.054   -17656.054    280.12367    280.12367    44136.421    44136.421    477.24426    477.24426 
    4000   -17515.405   -17515.405   -17655.143   -17655.143    270.33363    270.33363    44137.665    44137.665    427.41579    427.41579 
Loop time of 25.0048 on 1 procs for 1000 steps with 4000 atoms

Performance: 3.455 ns/day, 6.946 hours/ns, 39.992 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    | 24.468     | 24.468     | 24.468     |   0.0 | 97.85
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.09926    | 0.09926    | 0.09926    |   0.0 |  0.40
Output  | 6.1035e-05 | 6.1035e-05 | 6.1035e-05 |   0.0 |  0.00
Modify  | 0.33731    | 0.33731    | 0.33731    |   0.0 |  1.35
Other   |            | 0.0999     |            |       |  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:  533640 ave 533640 max 533640 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 533640
Ave neighs/atom = 133.41
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 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   -17515.405   -17515.405   -17655.143   -17655.143    270.33363    270.33363    44137.665    44137.665    427.41579    427.41579 
    5000   -17515.319   -17515.319   -17657.606   -17657.606    275.26307    275.26307    44142.392    44142.392   -61.610041   -61.610041 
Loop time of 24.3875 on 1 procs for 1000 steps with 4000 atoms

Performance: 3.543 ns/day, 6.774 hours/ns, 41.005 timesteps/s
36.9% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 23.808     | 23.808     | 23.808     |   0.0 | 97.62
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.11934    | 0.11934    | 0.11934    |   0.0 |  0.49
Output  | 3.314e-05  | 3.314e-05  | 3.314e-05  |   0.0 |  0.00
Modify  | 0.37821    | 0.37821    | 0.37821    |   0.0 |  1.55
Other   |            | 0.0824     |            |       |  0.34

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:  533462 ave 533462 max 533462 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 533462
Ave neighs/atom = 133.365
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 = 274.166210029993, Press = 110.708653262957
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   -17515.319   -17515.319   -17657.606   -17657.606    275.26307    275.26307    44142.392    44142.392   -61.610041   -61.610041 
    6000   -17512.416   -17512.416   -17656.977   -17656.977    279.66305    279.66305    44151.662    44151.662   -271.39672   -271.39672 
Loop time of 23.6452 on 1 procs for 1000 steps with 4000 atoms

Performance: 3.654 ns/day, 6.568 hours/ns, 42.292 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    | 22.874     | 22.874     | 22.874     |   0.0 | 96.74
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.1474     | 0.1474     | 0.1474     |   0.0 |  0.62
Output  | 2.6226e-05 | 2.6226e-05 | 2.6226e-05 |   0.0 |  0.00
Modify  | 0.56358    | 0.56358    | 0.56358    |   0.0 |  2.38
Other   |            | 0.05999    |            |       |  0.25

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5841 ave 5841 max 5841 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  533610 ave 533610 max 533610 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 533610
Ave neighs/atom = 133.403
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 = 272.574627124778, Press = 6.34737106517154
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   -17512.416   -17512.416   -17656.977   -17656.977    279.66305    279.66305    44151.662    44151.662   -271.39672   -271.39672 
    7000   -17517.121   -17517.121   -17658.018   -17658.018    272.57366    272.57366    44158.762    44158.762   -775.40873   -775.40873 
Loop time of 23.4961 on 1 procs for 1000 steps with 4000 atoms

Performance: 3.677 ns/day, 6.527 hours/ns, 42.560 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    | 22.778     | 22.778     | 22.778     |   0.0 | 96.94
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.1161     | 0.1161     | 0.1161     |   0.0 |  0.49
Output  | 3.7193e-05 | 3.7193e-05 | 3.7193e-05 |   0.0 |  0.00
Modify  | 0.54213    | 0.54213    | 0.54213    |   0.0 |  2.31
Other   |            | 0.05996    |            |       |  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:  533354 ave 533354 max 533354 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 533354
Ave neighs/atom = 133.339
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 = 273.095111071735, Press = 0.235587184234396
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   -17517.121   -17517.121   -17658.018   -17658.018    272.57366    272.57366    44158.762    44158.762   -775.40873   -775.40873 
    8000   -17513.866   -17513.866   -17655.328   -17655.328    273.66871    273.66871    44150.838    44150.838   -127.89413   -127.89413 
Loop time of 23.8178 on 1 procs for 1000 steps with 4000 atoms

Performance: 3.628 ns/day, 6.616 hours/ns, 41.985 timesteps/s
37.9% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 23.103     | 23.103     | 23.103     |   0.0 | 97.00
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.15953    | 0.15953    | 0.15953    |   0.0 |  0.67
Output  | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 |   0.0 |  0.00
Modify  | 0.53465    | 0.53465    | 0.53465    |   0.0 |  2.24
Other   |            | 0.02025    |            |       |  0.09

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5841 ave 5841 max 5841 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  533574 ave 533574 max 533574 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 533574
Ave neighs/atom = 133.393
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 = 272.934315960395, Press = -10.5018184943925
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   -17513.866   -17513.866   -17655.328   -17655.328    273.66871    273.66871    44150.838    44150.838   -127.89413   -127.89413 
    9000   -17514.233   -17514.233   -17655.564   -17655.564    273.41452    273.41452    44097.744    44097.744    1974.0629    1974.0629 
Loop time of 22.8493 on 1 procs for 1000 steps with 4000 atoms

Performance: 3.781 ns/day, 6.347 hours/ns, 43.765 timesteps/s
38.9% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 22.178     | 22.178     | 22.178     |   0.0 | 97.06
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.078991   | 0.078991   | 0.078991   |   0.0 |  0.35
Output  | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 |   0.0 |  0.00
Modify  | 0.55233    | 0.55233    | 0.55233    |   0.0 |  2.42
Other   |            | 0.0401     |            |       |  0.18

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5841 ave 5841 max 5841 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  533482 ave 533482 max 533482 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 533482
Ave neighs/atom = 133.37
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 = 273.427965788184, Press = -0.474584093721586
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   -17514.233   -17514.233   -17655.564   -17655.564    273.41452    273.41452    44097.744    44097.744    1974.0629    1974.0629 
   10000   -17515.679   -17515.679     -17657.6     -17657.6    274.55665    274.55665    44118.406    44118.406    967.43692    967.43692 
Loop time of 24.8213 on 1 procs for 1000 steps with 4000 atoms

Performance: 3.481 ns/day, 6.895 hours/ns, 40.288 timesteps/s
37.6% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 24.247     | 24.247     | 24.247     |   0.0 | 97.69
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.082578   | 0.082578   | 0.082578   |   0.0 |  0.33
Output  | 4.8876e-05 | 4.8876e-05 | 4.8876e-05 |   0.0 |  0.00
Modify  | 0.46758    | 0.46758    | 0.46758    |   0.0 |  1.88
Other   |            | 0.02387    |            |       |  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:  533598 ave 533598 max 533598 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 533598
Ave neighs/atom = 133.399
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 = 273.384227561364, Press = 10.0348388557157
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   -17515.679   -17515.679     -17657.6     -17657.6    274.55665    274.55665    44118.406    44118.406    967.43692    967.43692 
   11000   -17512.188   -17512.188   -17655.658   -17655.658    277.55333    277.55333     44187.19     44187.19   -1550.5628   -1550.5628 
Loop time of 25.9468 on 1 procs for 1000 steps with 4000 atoms

Performance: 3.330 ns/day, 7.207 hours/ns, 38.540 timesteps/s
36.1% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 25.139     | 25.139     | 25.139     |   0.0 | 96.89
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.11949    | 0.11949    | 0.11949    |   0.0 |  0.46
Output  | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 |   0.0 |  0.00
Modify  | 0.66831    | 0.66831    | 0.66831    |   0.0 |  2.58
Other   |            | 0.02016    |            |       |  0.08

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:  533672 ave 533672 max 533672 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 533672
Ave neighs/atom = 133.418
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 = 273.280473845437, Press = 5.43195461958211
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   -17512.188   -17512.188   -17655.658   -17655.658    277.55333    277.55333     44187.19     44187.19   -1550.5628   -1550.5628 
   12000   -17515.303   -17515.303   -17657.959   -17657.959    275.97853    275.97853    44191.797    44191.797   -2013.3006   -2013.3006 
Loop time of 23.5497 on 1 procs for 1000 steps with 4000 atoms

Performance: 3.669 ns/day, 6.542 hours/ns, 42.463 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    | 22.896     | 22.896     | 22.896     |   0.0 | 97.22
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.10923    | 0.10923    | 0.10923    |   0.0 |  0.46
Output  | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 |   0.0 |  0.00
Modify  | 0.50305    | 0.50305    | 0.50305    |   0.0 |  2.14
Other   |            | 0.04124    |            |       |  0.18

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5841 ave 5841 max 5841 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  533224 ave 533224 max 533224 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 533224
Ave neighs/atom = 133.306
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 = 273.03648049191, Press = -4.69686929638582
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   -17515.303   -17515.303   -17657.959   -17657.959    275.97853    275.97853    44191.797    44191.797   -2013.3006   -2013.3006 
   13000   -17512.205   -17512.205   -17654.653   -17654.653    275.57461    275.57461     44132.02     44132.02    781.44266    781.44266 
Loop time of 22.9828 on 1 procs for 1000 steps with 4000 atoms

Performance: 3.759 ns/day, 6.384 hours/ns, 43.511 timesteps/s
38.9% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 22.521     | 22.521     | 22.521     |   0.0 | 97.99
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.078924   | 0.078924   | 0.078924   |   0.0 |  0.34
Output  | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 |   0.0 |  0.00
Modify  | 0.34315    | 0.34315    | 0.34315    |   0.0 |  1.49
Other   |            | 0.04001    |            |       |  0.17

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:  533544 ave 533544 max 533544 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 533544
Ave neighs/atom = 133.386
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 = 272.999302073093, Press = -2.87126508678082
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   -17512.205   -17512.205   -17654.653   -17654.653    275.57461    275.57461     44132.02     44132.02    781.44266    781.44266 
   14000   -17514.936   -17514.936    -17654.42    -17654.42    269.83998    269.83998    44130.065    44130.065    801.98091    801.98091 
Loop time of 23.8268 on 1 procs for 1000 steps with 4000 atoms

Performance: 3.626 ns/day, 6.619 hours/ns, 41.969 timesteps/s
37.3% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 23.247     | 23.247     | 23.247     |   0.0 | 97.57
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.15631    | 0.15631    | 0.15631    |   0.0 |  0.66
Output  | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 |   0.0 |  0.00
Modify  | 0.36308    | 0.36308    | 0.36308    |   0.0 |  1.52
Other   |            | 0.05996    |            |       |  0.25

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5841 ave 5841 max 5841 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  533584 ave 533584 max 533584 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 533584
Ave neighs/atom = 133.396
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 = 273.093700536323, Press = 2.17072894370883
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   -17514.936   -17514.936    -17654.42    -17654.42    269.83998    269.83998    44130.065    44130.065    801.98091    801.98091 
   15000   -17511.982   -17511.982   -17654.376   -17654.376    275.47249    275.47249    44175.941    44175.941   -929.63628   -929.63628 
Loop time of 23.3426 on 1 procs for 1000 steps with 4000 atoms

Performance: 3.701 ns/day, 6.484 hours/ns, 42.840 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    | 22.812     | 22.812     | 22.812     |   0.0 | 97.73
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.098535   | 0.098535   | 0.098535   |   0.0 |  0.42
Output  | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 |   0.0 |  0.00
Modify  | 0.39194    | 0.39194    | 0.39194    |   0.0 |  1.68
Other   |            | 0.03999    |            |       |  0.17

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:  533536 ave 533536 max 533536 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 533536
Ave neighs/atom = 133.384
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 = 273.204163254974, Press = -0.534379685338107
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   -17511.982   -17511.982   -17654.376   -17654.376    275.47249    275.47249    44175.941    44175.941   -929.63628   -929.63628 
   16000     -17513.4     -17513.4   -17653.719   -17653.719    271.45639    271.45639    44146.169    44146.169    252.24279    252.24279 
Loop time of 22.6575 on 1 procs for 1000 steps with 4000 atoms

Performance: 3.813 ns/day, 6.294 hours/ns, 44.135 timesteps/s
39.1% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 22.081     | 22.081     | 22.081     |   0.0 | 97.46
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.096028   | 0.096028   | 0.096028   |   0.0 |  0.42
Output  | 5.4836e-05 | 5.4836e-05 | 5.4836e-05 |   0.0 |  0.00
Modify  | 0.42058    | 0.42058    | 0.42058    |   0.0 |  1.86
Other   |            | 0.05995    |            |       |  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:  533294 ave 533294 max 533294 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 533294
Ave neighs/atom = 133.323
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 = 273.265179081576, Press = -4.40858128592847
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     -17513.4     -17513.4   -17653.719   -17653.719    271.45639    271.45639    44146.169    44146.169    252.24279    252.24279 
   17000   -17516.716   -17516.716   -17658.318   -17658.318    273.93934    273.93934     44056.17     44056.17    3350.0942    3350.0942 
Loop time of 23.3406 on 1 procs for 1000 steps with 4000 atoms

Performance: 3.702 ns/day, 6.484 hours/ns, 42.844 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    | 22.739     | 22.739     | 22.739     |   0.0 | 97.42
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.098963   | 0.098963   | 0.098963   |   0.0 |  0.42
Output  | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 |   0.0 |  0.00
Modify  | 0.46247    | 0.46247    | 0.46247    |   0.0 |  1.98
Other   |            | 0.0401     |            |       |  0.17

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:  533332 ave 533332 max 533332 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 533332
Ave neighs/atom = 133.333
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 = 273.248787428705, Press = -0.821904597991524
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   -17516.716   -17516.716   -17658.318   -17658.318    273.93934    273.93934     44056.17     44056.17    3350.0942    3350.0942 
   18000   -17512.865   -17512.865   -17654.662   -17654.662    274.31457    274.31457    44128.874    44128.874    843.56538    843.56538 
Loop time of 22.1466 on 1 procs for 1000 steps with 4000 atoms

Performance: 3.901 ns/day, 6.152 hours/ns, 45.154 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    | 21.513     | 21.513     | 21.513     |   0.0 | 97.14
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.098992   | 0.098992   | 0.098992   |   0.0 |  0.45
Output  | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 |   0.0 |  0.00
Modify  | 0.47421    | 0.47421    | 0.47421    |   0.0 |  2.14
Other   |            | 0.05995    |            |       |  0.27

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5841 ave 5841 max 5841 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  533810 ave 533810 max 533810 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 533810
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 = 273.331999608465, Press = 4.03467529355295
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   -17512.865   -17512.865   -17654.662   -17654.662    274.31457    274.31457    44128.874    44128.874    843.56538    843.56538 
   19000    -17514.98    -17514.98   -17654.275   -17654.275    269.47528    269.47528    44168.095    44168.095    -692.2188    -692.2188 
Loop time of 21.2369 on 1 procs for 1000 steps with 4000 atoms

Performance: 4.068 ns/day, 5.899 hours/ns, 47.088 timesteps/s
42.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 20.815     | 20.815     | 20.815     |   0.0 | 98.02
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.078946   | 0.078946   | 0.078946   |   0.0 |  0.37
Output  | 3.4809e-05 | 3.4809e-05 | 3.4809e-05 |   0.0 |  0.00
Modify  | 0.28253    | 0.28253    | 0.28253    |   0.0 |  1.33
Other   |            | 0.06001    |            |       |  0.28

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5841 ave 5841 max 5841 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  533334 ave 533334 max 533334 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 533334
Ave neighs/atom = 133.333
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 = 273.349105293643, Press = 1.68928311622996
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    -17514.98    -17514.98   -17654.275   -17654.275    269.47528    269.47528    44168.095    44168.095    -692.2188    -692.2188 
   20000   -17514.541   -17514.541   -17656.627   -17656.627    274.87604    274.87604    44176.878    44176.878   -1294.8393   -1294.8393 
Loop time of 19.8308 on 1 procs for 1000 steps with 4000 atoms

Performance: 4.357 ns/day, 5.509 hours/ns, 50.427 timesteps/s
44.9% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 19.36      | 19.36      | 19.36      |   0.0 | 97.63
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.098562   | 0.098562   | 0.098562   |   0.0 |  0.50
Output  | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 |   0.0 |  0.00
Modify  | 0.33239    | 0.33239    | 0.33239    |   0.0 |  1.68
Other   |            | 0.03982    |            |       |  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:  533324 ave 533324 max 533324 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 533324
Ave neighs/atom = 133.331
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 = 273.459934424405, Press = -0.829859750516118
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   -17514.541   -17514.541   -17656.627   -17656.627    274.87604    274.87604    44176.878    44176.878   -1294.8393   -1294.8393 
   21000   -17510.886   -17510.886   -17653.724   -17653.724     276.3292     276.3292    44122.637    44122.637    1289.2077    1289.2077 
Loop time of 20.6345 on 1 procs for 1000 steps with 4000 atoms

Performance: 4.187 ns/day, 5.732 hours/ns, 48.462 timesteps/s
43.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 20.035     | 20.035     | 20.035     |   0.0 | 97.09
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.098699   | 0.098699   | 0.098699   |   0.0 |  0.48
Output  | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 |   0.0 |  0.00
Modify  | 0.42271    | 0.42271    | 0.42271    |   0.0 |  2.05
Other   |            | 0.07826    |            |       |  0.38

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5841 ave 5841 max 5841 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  533526 ave 533526 max 533526 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 533526
Ave neighs/atom = 133.381
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 = 273.471377635689, Press = -2.35970078257068
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 
   21000   -17510.886   -17510.886   -17653.724   -17653.724     276.3292     276.3292    44122.637    44122.637    1289.2077    1289.2077 
   22000   -17516.314   -17516.314   -17655.294   -17655.294    268.86536    268.86536      44071.8      44071.8    3030.2057    3030.2057 
Loop time of 18.9268 on 1 procs for 1000 steps with 4000 atoms

Performance: 4.565 ns/day, 5.257 hours/ns, 52.835 timesteps/s
46.5% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 18.507     | 18.507     | 18.507     |   0.0 | 97.78
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.078556   | 0.078556   | 0.078556   |   0.0 |  0.42
Output  | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 |   0.0 |  0.00
Modify  | 0.2613     | 0.2613     | 0.2613     |   0.0 |  1.38
Other   |            | 0.07973    |            |       |  0.42

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:  533456 ave 533456 max 533456 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 533456
Ave neighs/atom = 133.364
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 = 273.454494195015, Press = 3.25471728060824
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 
   22000   -17516.314   -17516.314   -17655.294   -17655.294    268.86536    268.86536      44071.8      44071.8    3030.2057    3030.2057 
   23000   -17513.669   -17513.669   -17655.173   -17655.173    273.74795    273.74795    44147.248    44147.248    77.244524    77.244524 
Loop time of 19.8978 on 1 procs for 1000 steps with 4000 atoms

Performance: 4.342 ns/day, 5.527 hours/ns, 50.257 timesteps/s
45.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 19.455     | 19.455     | 19.455     |   0.0 | 97.78
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.038549   | 0.038549   | 0.038549   |   0.0 |  0.19
Output  | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 |   0.0 |  0.00
Modify  | 0.38383    | 0.38383    | 0.38383    |   0.0 |  1.93
Other   |            | 0.02005    |            |       |  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:  533774 ave 533774 max 533774 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 533774
Ave neighs/atom = 133.444
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 = 273.441914676376, Press = 3.75802491770374
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 
   23000   -17513.669   -17513.669   -17655.173   -17655.173    273.74795    273.74795    44147.248    44147.248    77.244524    77.244524 
   24000   -17511.687   -17511.687    -17654.23    -17654.23    275.75966    275.75966    44186.913    44186.913   -1325.1083   -1325.1083 
Loop time of 19.023 on 1 procs for 1000 steps with 4000 atoms

Performance: 4.542 ns/day, 5.284 hours/ns, 52.568 timesteps/s
46.6% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 18.543     | 18.543     | 18.543     |   0.0 | 97.48
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.10851    | 0.10851    | 0.10851    |   0.0 |  0.57
Output  | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 |   0.0 |  0.00
Modify  | 0.33163    | 0.33163    | 0.33163    |   0.0 |  1.74
Other   |            | 0.0401     |            |       |  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:  533462 ave 533462 max 533462 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 533462
Ave neighs/atom = 133.365
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 = 273.398042175427, Press = 0.935544159620487
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 
   24000   -17511.687   -17511.687    -17654.23    -17654.23    275.75966    275.75966    44186.913    44186.913   -1325.1083   -1325.1083 
   25000   -17518.224   -17518.224   -17657.784   -17657.784    269.98942    269.98942    44167.517    44167.517    -1131.024    -1131.024 
Loop time of 19.9487 on 1 procs for 1000 steps with 4000 atoms

Performance: 4.331 ns/day, 5.541 hours/ns, 50.129 timesteps/s
44.7% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 19.496     | 19.496     | 19.496     |   0.0 | 97.73
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.078808   | 0.078808   | 0.078808   |   0.0 |  0.40
Output  | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 |   0.0 |  0.00
Modify  | 0.3343     | 0.3343     | 0.3343     |   0.0 |  1.68
Other   |            | 0.0399     |            |       |  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:  533256 ave 533256 max 533256 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 533256
Ave neighs/atom = 133.314
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 = 273.322249699835, Press = -1.82974858565284
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 
   25000   -17518.224   -17518.224   -17657.784   -17657.784    269.98942    269.98942    44167.517    44167.517    -1131.024    -1131.024 
   26000   -17512.699   -17512.699    -17653.52    -17653.52    272.42824    272.42824    44121.339    44121.339    1327.2789    1327.2789 
Loop time of 18.748 on 1 procs for 1000 steps with 4000 atoms

Performance: 4.608 ns/day, 5.208 hours/ns, 53.339 timesteps/s
47.4% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 18.279     | 18.279     | 18.279     |   0.0 | 97.50
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.098778   | 0.098778   | 0.098778   |   0.0 |  0.53
Output  | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 |   0.0 |  0.00
Modify  | 0.33069    | 0.33069    | 0.33069    |   0.0 |  1.76
Other   |            | 0.03982    |            |       |  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:  533734 ave 533734 max 533734 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 533734
Ave neighs/atom = 133.434
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 = 273.296933614763, Press = -0.731605742938792
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 
   26000   -17512.699   -17512.699    -17653.52    -17653.52    272.42824    272.42824    44121.339    44121.339    1327.2789    1327.2789 
   27000   -17517.702   -17517.702   -17658.166   -17658.166     271.7374     271.7374    44125.058    44125.058    588.68383    588.68383 
Loop time of 20.0603 on 1 procs for 1000 steps with 4000 atoms

Performance: 4.307 ns/day, 5.572 hours/ns, 49.850 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    | 19.509     | 19.509     | 19.509     |   0.0 | 97.25
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.10017    | 0.10017    | 0.10017    |   0.0 |  0.50
Output  | 5.1975e-05 | 5.1975e-05 | 5.1975e-05 |   0.0 |  0.00
Modify  | 0.41079    | 0.41079    | 0.41079    |   0.0 |  2.05
Other   |            | 0.04068    |            |       |  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:  533438 ave 533438 max 533438 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 533438
Ave neighs/atom = 133.359
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 = 273.223897041899, Press = 1.33035836175945
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 
   27000   -17517.702   -17517.702   -17658.166   -17658.166     271.7374     271.7374    44125.058    44125.058    588.68383    588.68383 
   28000   -17511.275   -17511.275   -17655.131   -17655.131    278.29878    278.29878    44155.352    44155.352   -158.00004   -158.00004 
Loop time of 18.4616 on 1 procs for 1000 steps with 4000 atoms

Performance: 4.680 ns/day, 5.128 hours/ns, 54.166 timesteps/s
50.4% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 17.941     | 17.941     | 17.941     |   0.0 | 97.18
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.08784    | 0.08784    | 0.08784    |   0.0 |  0.48
Output  | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 |   0.0 |  0.00
Modify  | 0.41142    | 0.41142    | 0.41142    |   0.0 |  2.23
Other   |            | 0.0211     |            |       |  0.11

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5841 ave 5841 max 5841 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  533838 ave 533838 max 533838 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 533838
Ave neighs/atom = 133.459
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 = 273.201074542063, Press = 1.85433752013261
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 
   28000   -17511.275   -17511.275   -17655.131   -17655.131    278.29878    278.29878    44155.352    44155.352   -158.00004   -158.00004 
   29000   -17516.797   -17516.797   -17658.617   -17658.617    274.36031    274.36031    44216.227    44216.227   -3120.9334   -3120.9334 
Loop time of 19.1945 on 1 procs for 1000 steps with 4000 atoms

Performance: 4.501 ns/day, 5.332 hours/ns, 52.098 timesteps/s
46.7% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 18.635     | 18.635     | 18.635     |   0.0 | 97.08
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.099168   | 0.099168   | 0.099168   |   0.0 |  0.52
Output  | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 |   0.0 |  0.00
Modify  | 0.42052    | 0.42052    | 0.42052    |   0.0 |  2.19
Other   |            | 0.0403     |            |       |  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:  533646 ave 533646 max 533646 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 533646
Ave neighs/atom = 133.411
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 = 273.166247870365, Press = 1.13228946329904
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 
   29000   -17516.797   -17516.797   -17658.617   -17658.617    274.36031    274.36031    44216.227    44216.227   -3120.9334   -3120.9334 
   30000   -17510.139   -17510.139    -17651.82    -17651.82     274.0917     274.0917    44184.029    44184.029    -988.2652    -988.2652 
Loop time of 18.192 on 1 procs for 1000 steps with 4000 atoms

Performance: 4.749 ns/day, 5.053 hours/ns, 54.969 timesteps/s
48.4% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 17.783     | 17.783     | 17.783     |   0.0 | 97.75
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.098499   | 0.098499   | 0.098499   |   0.0 |  0.54
Output  | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 |   0.0 |  0.00
Modify  | 0.29132    | 0.29132    | 0.29132    |   0.0 |  1.60
Other   |            | 0.01954    |            |       |  0.11

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5841 ave 5841 max 5841 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  533306 ave 533306 max 533306 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 533306
Ave neighs/atom = 133.327
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 = 273.21288131077, Press = -1.81972036413306
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 
   30000   -17510.139   -17510.139    -17651.82    -17651.82     274.0917     274.0917    44184.029    44184.029    -988.2652    -988.2652 
   31000   -17513.254   -17513.254   -17656.193   -17656.193     276.5248     276.5248    44127.225    44127.225    791.79925    791.79925 
Loop time of 18.9451 on 1 procs for 1000 steps with 4000 atoms

Performance: 4.561 ns/day, 5.263 hours/ns, 52.784 timesteps/s
46.5% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 18.52      | 18.52      | 18.52      |   0.0 | 97.76
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.12371    | 0.12371    | 0.12371    |   0.0 |  0.65
Output  | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 |   0.0 |  0.00
Modify  | 0.24143    | 0.24143    | 0.24143    |   0.0 |  1.27
Other   |            | 0.05975    |            |       |  0.32

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:  533206 ave 533206 max 533206 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 533206
Ave neighs/atom = 133.302
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
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
44148.2179579523

print "LAMMPS calculation completed"
LAMMPS calculation completed
quit 0