# 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 3.878984525799751*${_u_distance}
variable latticeconst_converted equal 3.878984525799751*1
lattice       fcc  ${latticeconst_converted}
lattice       fcc  3.87898452579975
Lattice spacing in x,y,z = 3.87898 3.87898 3.87898
region        simbox  block 0 10 0 10 0 10 units lattice
create_box    1 simbox
Created orthogonal box = (0 0 0) to (38.7898 38.7898 38.7898)
  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 106.42*${_u_mass}
variable mass_converted equal 106.42*1

# specify which KIM Model to use
pair_style    kim EMT_Asap_Standard_JacobsenStoltzeNorskov_1996_Pd__MO_066802556726_001
pair_coeff    * * Pd
mass          1 ${mass_converted}
mass          1 106.42

# initial volume
variable      v equal vol      # assign formula
variable      V0 equal ${v}    # evaluate initial value
variable      V0 equal 58365.2219375787    
variable      V0_metal equal ${V0}/(${_u_distance}*${_u_distance}*${_u_distance})
variable      V0_metal equal 58365.2219375787/(${_u_distance}*${_u_distance}*${_u_distance})
variable      V0_metal equal 58365.2219375787/(1*${_u_distance}*${_u_distance})
variable      V0_metal equal 58365.2219375787/(1*1*${_u_distance})
variable      V0_metal equal 58365.2219375787/(1*1*1)
variable      V0_metal_times1000 equal ${V0_metal}*1000
variable      V0_metal_times1000 equal 58365.2219375787*1000

print "Initial system volume: ${V0_metal} Angstroms^3"
Initial system volume: 58365.2219375787 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 333.15*${_u_temperature}
variable temp_converted equal 333.15*1
variable Tdamp_converted equal 0.1*${_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 333.15 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 333.15 ${temp_converted} ${Tdamp_converted}               iso ${press_converted} ${press_converted} ${Pdamp_converted}
fix           ensemble all npt temp 333.15 333.15 ${Tdamp_converted}               iso ${press_converted} ${press_converted} ${Pdamp_converted}
fix           ensemble all npt temp 333.15 333.15 0.1               iso ${press_converted} ${press_converted} ${Pdamp_converted}
fix           ensemble all npt temp 333.15 333.15 0.1               iso 0 ${press_converted} ${Pdamp_converted}
fix           ensemble all npt temp 333.15 333.15 0.1               iso 0 0 ${Pdamp_converted}
fix           ensemble all npt temp 333.15 333.15 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  "333.15 - 0.2"
variable      T_up  equal  "333.15 + 0.2"
variable      P_low equal  "0.0 - 0.2"
variable      P_up  equal  "0.0 + 0.2"

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

# Run a simulation for at most 2000*1000 timesteps. At each 1000th time step, check
# whether the temperature and pressure have converged. If yes, break.
label top
variable a loop 2000
run 1000
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 7.35743
  ghost atom cutoff = 7.35743
  binsize = 3.67871, bins = 11 11 11
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 7.35743
      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   -15428.597   -15428.597   -15600.806   -15600.806       333.15       333.15    58365.222    58365.222    3151.5562    3151.5562 
    1000   -15234.786   -15234.786   -15413.652   -15413.652    346.02938    346.02938    59526.934    59526.934    622.30715    622.30715 
Loop time of 68.9925 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.252 ns/day, 19.165 hours/ns, 14.494 timesteps/s
37.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 68.398     | 68.398     | 68.398     |   0.0 | 99.14
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.098531   | 0.098531   | 0.098531   |   0.0 |  0.14
Output  | 4.4823e-05 | 4.4823e-05 | 4.4823e-05 |   0.0 |  0.00
Modify  | 0.45645    | 0.45645    | 0.45645    |   0.0 |  0.66
Other   |            | 0.0398     |            |       |  0.06

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   -15234.786   -15234.786   -15413.652   -15413.652    346.02938    346.02938    59526.934    59526.934    622.30715    622.30715 
    2000   -15257.307   -15257.307   -15424.622   -15424.622    323.68131    323.68131     59542.54     59542.54   -1920.0862   -1920.0862 
Loop time of 69.8376 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.237 ns/day, 19.399 hours/ns, 14.319 timesteps/s
39.5% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 69.267     | 69.267     | 69.267     |   0.0 | 99.18
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.079328   | 0.079328   | 0.079328   |   0.0 |  0.11
Output  | 3.6001e-05 | 3.6001e-05 | 3.6001e-05 |   0.0 |  0.00
Modify  | 0.45604    | 0.45604    | 0.45604    |   0.0 |  0.65
Other   |            | 0.03492    |            |       |  0.05

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:  472216 ave 472216 max 472216 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 472216
Ave neighs/atom = 118.054
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   -15257.307   -15257.307   -15424.622   -15424.622    323.68131    323.68131     59542.54     59542.54   -1920.0862   -1920.0862 
    3000   -15241.077   -15241.077   -15414.748   -15414.748    335.97792    335.97792    59557.959    59557.959   -411.26266   -411.26266 
Loop time of 72.5192 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.191 ns/day, 20.144 hours/ns, 13.789 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    | 72.103     | 72.103     | 72.103     |   0.0 | 99.43
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.09919    | 0.09919    | 0.09919    |   0.0 |  0.14
Output  | 4.1008e-05 | 4.1008e-05 | 4.1008e-05 |   0.0 |  0.00
Modify  | 0.29691    | 0.29691    | 0.29691    |   0.0 |  0.41
Other   |            | 0.01964    |            |       |  0.03

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:  472706 ave 472706 max 472706 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 472706
Ave neighs/atom = 118.177
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   -15241.077   -15241.077   -15414.748   -15414.748    335.97792    335.97792    59557.959    59557.959   -411.26266   -411.26266 
    4000    -15255.18    -15255.18   -15425.075   -15425.075    328.67316    328.67316    59501.084    59501.084   -738.30461   -738.30461 
Loop time of 69.1123 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.250 ns/day, 19.198 hours/ns, 14.469 timesteps/s
39.8% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 68.658     | 68.658     | 68.658     |   0.0 | 99.34
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.13909    | 0.13909    | 0.13909    |   0.0 |  0.20
Output  | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 |   0.0 |  0.00
Modify  | 0.29504    | 0.29504    | 0.29504    |   0.0 |  0.43
Other   |            | 0.01972    |            |       |  0.03

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:  471982 ave 471982 max 471982 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 471982
Ave neighs/atom = 117.996
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    -15255.18    -15255.18   -15425.075   -15425.075    328.67316    328.67316    59501.084    59501.084   -738.30461   -738.30461 
    5000   -15246.911   -15246.911   -15420.915   -15420.915    336.62168    336.62168    59465.805    59465.805    1100.0764    1100.0764 
Loop time of 68.1955 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.267 ns/day, 18.943 hours/ns, 14.664 timesteps/s
40.4% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 67.621     | 67.621     | 67.621     |   0.0 | 99.16
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.098923   | 0.098923   | 0.098923   |   0.0 |  0.15
Output  | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 |   0.0 |  0.00
Modify  | 0.43574    | 0.43574    | 0.43574    |   0.0 |  0.64
Other   |            | 0.03989    |            |       |  0.06

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:  473738 ave 473738 max 473738 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 473738
Ave neighs/atom = 118.434
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 = 335.908933223563, Press = 209.354130927944
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   -15246.911   -15246.911   -15420.915   -15420.915    336.62168    336.62168    59465.805    59465.805    1100.0764    1100.0764 
    6000   -15252.374   -15252.374   -15423.904   -15423.904    331.83517    331.83517    59530.034    59530.034   -1321.6126   -1321.6126 
Loop time of 69.7498 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.239 ns/day, 19.375 hours/ns, 14.337 timesteps/s
39.2% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 69.141     | 69.141     | 69.141     |   0.0 | 99.13
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.078806   | 0.078806   | 0.078806   |   0.0 |  0.11
Output  | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 |   0.0 |  0.00
Modify  | 0.46978    | 0.46978    | 0.46978    |   0.0 |  0.67
Other   |            | 0.0598     |            |       |  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:  474532 ave 474532 max 474532 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 474532
Ave neighs/atom = 118.633
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 = 333.534583018621, Press = 19.7116830171738
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   -15252.374   -15252.374   -15423.904   -15423.904    331.83517    331.83517    59530.034    59530.034   -1321.6126   -1321.6126 
    7000   -15246.601   -15246.601   -15420.716   -15420.716    336.83689    336.83689    59467.131    59467.131    1042.5102    1042.5102 
Loop time of 68.9328 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.253 ns/day, 19.148 hours/ns, 14.507 timesteps/s
39.9% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 68.413     | 68.413     | 68.413     |   0.0 | 99.25
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.099259   | 0.099259   | 0.099259   |   0.0 |  0.14
Output  | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 |   0.0 |  0.00
Modify  | 0.38049    | 0.38049    | 0.38049    |   0.0 |  0.55
Other   |            | 0.03993    |            |       |  0.06

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:  473258 ave 473258 max 473258 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 473258
Ave neighs/atom = 118.314
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 = 333.084559297538, Press = -13.6175112103717
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   -15246.601   -15246.601   -15420.716   -15420.716    336.83689    336.83689    59467.131    59467.131    1042.5102    1042.5102 
    8000   -15250.138   -15250.138   -15422.344   -15422.344    333.14489    333.14489    59473.584    59473.584    632.28382    632.28382 
Loop time of 67.7479 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.275 ns/day, 18.819 hours/ns, 14.761 timesteps/s
40.8% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 67.138     | 67.138     | 67.138     |   0.0 | 99.10
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.15972    | 0.15972    | 0.15972    |   0.0 |  0.24
Output  | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 |   0.0 |  0.00
Modify  | 0.37014    | 0.37014    | 0.37014    |   0.0 |  0.55
Other   |            | 0.07992    |            |       |  0.12

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:  474206 ave 474206 max 474206 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 474206
Ave neighs/atom = 118.552
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 = 333.255939990037, Press = 1.10803331857938
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   -15250.138   -15250.138   -15422.344   -15422.344    333.14489    333.14489    59473.584    59473.584    632.28382    632.28382 
    9000   -15250.081   -15250.081   -15419.497   -15419.497    327.74687    327.74687    59591.033    59591.033   -2404.1567   -2404.1567 
Loop time of 68.4889 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.262 ns/day, 19.025 hours/ns, 14.601 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    | 67.762     | 67.762     | 67.762     |   0.0 | 98.94
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.099019   | 0.099019   | 0.099019   |   0.0 |  0.14
Output  | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 |   0.0 |  0.00
Modify  | 0.59009    | 0.59009    | 0.59009    |   0.0 |  0.86
Other   |            | 0.03781    |            |       |  0.06

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:  474880 ave 474880 max 474880 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 474880
Ave neighs/atom = 118.72
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 = 333.284008987591, Press = 5.75938133287249
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   -15250.081   -15250.081   -15419.497   -15419.497    327.74687    327.74687    59591.033    59591.033   -2404.1567   -2404.1567 
   10000   -15251.899   -15251.899   -15418.768   -15418.768    322.81908    322.81908    59533.369    59533.369   -660.17802   -660.17802 
Loop time of 69.3403 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.246 ns/day, 19.261 hours/ns, 14.422 timesteps/s
39.6% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 68.82      | 68.82      | 68.82      |   0.0 | 99.25
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.10098    | 0.10098    | 0.10098    |   0.0 |  0.15
Output  | 4.9114e-05 | 4.9114e-05 | 4.9114e-05 |   0.0 |  0.00
Modify  | 0.39984    | 0.39984    | 0.39984    |   0.0 |  0.58
Other   |            | 0.01991    |            |       |  0.03

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:  471200 ave 471200 max 471200 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 471200
Ave neighs/atom = 117.8
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 = 332.812458289965, Press = 4.06954838359295
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   -15251.899   -15251.899   -15418.768   -15418.768    322.81908    322.81908    59533.369    59533.369   -660.17802   -660.17802 
   11000    -15247.57    -15247.57   -15418.801   -15418.801    331.25804    331.25804    59497.595    59497.595    599.88462    599.88462 
Loop time of 65.9155 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.311 ns/day, 18.310 hours/ns, 15.171 timesteps/s
41.8% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 65.195     | 65.195     | 65.195     |   0.0 | 98.91
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.099375   | 0.099375   | 0.099375   |   0.0 |  0.15
Output  | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 |   0.0 |  0.00
Modify  | 0.58127    | 0.58127    | 0.58127    |   0.0 |  0.88
Other   |            | 0.03974    |            |       |  0.06

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:  472366 ave 472366 max 472366 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 472366
Ave neighs/atom = 118.091
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 = 332.906212229091, Press = -1.86261727969895
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    -15247.57    -15247.57   -15418.801   -15418.801    331.25804    331.25804    59497.595    59497.595    599.88462    599.88462 
   12000   -15246.907   -15246.907   -15420.286   -15420.286    335.41343    335.41343    59503.417    59503.417    170.11192    170.11192 
Loop time of 66.659 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.296 ns/day, 18.516 hours/ns, 15.002 timesteps/s
41.2% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 66.181     | 66.181     | 66.181     |   0.0 | 99.28
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.1194     | 0.1194     | 0.1194     |   0.0 |  0.18
Output  | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 |   0.0 |  0.00
Modify  | 0.33935    | 0.33935    | 0.33935    |   0.0 |  0.51
Other   |            | 0.01959    |            |       |  0.03

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:  473448 ave 473448 max 473448 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 473448
Ave neighs/atom = 118.362
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 = 333.207274898961, Press = 4.42462247660977
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   -15246.907   -15246.907   -15420.286   -15420.286    335.41343    335.41343    59503.417    59503.417    170.11192    170.11192 
   13000   -15249.908   -15249.908    -15421.13    -15421.13    331.23987    331.23987    59464.521    59464.521    1125.6434    1125.6434 
Loop time of 65.195 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.325 ns/day, 18.110 hours/ns, 15.339 timesteps/s
41.8% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 64.617     | 64.617     | 64.617     |   0.0 | 99.11
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.19895    | 0.19895    | 0.19895    |   0.0 |  0.31
Output  | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 |   0.0 |  0.00
Modify  | 0.31903    | 0.31903    | 0.31903    |   0.0 |  0.49
Other   |            | 0.05974    |            |       |  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:  473410 ave 473410 max 473410 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 473410
Ave neighs/atom = 118.353
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 = 333.194259943629, Press = -0.530202934810695
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   -15249.908   -15249.908    -15421.13    -15421.13    331.23987    331.23987    59464.521    59464.521    1125.6434    1125.6434 
   14000   -15249.152   -15249.152   -15420.986   -15420.986      332.425      332.425    59535.961    59535.961   -955.70601   -955.70601 
Loop time of 74.646 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.157 ns/day, 20.735 hours/ns, 13.397 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    | 74.131     | 74.131     | 74.131     |   0.0 | 99.31
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.08161    | 0.08161    | 0.08161    |   0.0 |  0.11
Output  | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 |   0.0 |  0.00
Modify  | 0.39303    | 0.39303    | 0.39303    |   0.0 |  0.53
Other   |            | 0.04026    |            |       |  0.05

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:  474536 ave 474536 max 474536 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 474536
Ave neighs/atom = 118.634
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 = 333.250118874489, Press = 2.35259209861685
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   -15249.152   -15249.152   -15420.986   -15420.986      332.425      332.425    59535.961    59535.961   -955.70601   -955.70601 
   15000   -15252.135   -15252.135   -15424.674   -15424.674    333.78913    333.78913    59484.118    59484.118   -84.453466   -84.453466 
Loop time of 76.0518 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.136 ns/day, 21.125 hours/ns, 13.149 timesteps/s
36.2% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 75.322     | 75.322     | 75.322     |   0.0 | 99.04
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.060469   | 0.060469   | 0.060469   |   0.0 |  0.08
Output  | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 |   0.0 |  0.00
Modify  | 0.58893    | 0.58893    | 0.58893    |   0.0 |  0.77
Other   |            | 0.07991    |            |       |  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:  472618 ave 472618 max 472618 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 472618
Ave neighs/atom = 118.154
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 = 333.285138507597, Press = 2.1392344630938
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   -15252.135   -15252.135   -15424.674   -15424.674    333.78913    333.78913    59484.118    59484.118   -84.453466   -84.453466 
   16000   -15246.714   -15246.714   -15419.912   -15419.912    335.06182    335.06182    59504.465    59504.465    109.67438    109.67438 
Loop time of 77.3282 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.117 ns/day, 21.480 hours/ns, 12.932 timesteps/s
35.6% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 76.618     | 76.618     | 76.618     |   0.0 | 99.08
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.14969    | 0.14969    | 0.14969    |   0.0 |  0.19
Output  | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 |   0.0 |  0.00
Modify  | 0.50079    | 0.50079    | 0.50079    |   0.0 |  0.65
Other   |            | 0.05961    |            |       |  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:  474508 ave 474508 max 474508 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 474508
Ave neighs/atom = 118.627
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 = 333.258876427791, Press = -1.8563567026517
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   -15246.714   -15246.714   -15419.912   -15419.912    335.06182    335.06182    59504.465    59504.465    109.67438    109.67438 
   17000   -15254.601   -15254.601   -15423.931   -15423.931    327.58056    327.58056    59371.653    59371.653    3301.6346    3301.6346 
Loop time of 78.9293 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.095 ns/day, 21.925 hours/ns, 12.670 timesteps/s
35.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 78.25      | 78.25      | 78.25      |   0.0 | 99.14
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.21941    | 0.21941    | 0.21941    |   0.0 |  0.28
Output  | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 |   0.0 |  0.00
Modify  | 0.42014    | 0.42014    | 0.42014    |   0.0 |  0.53
Other   |            | 0.03991    |            |       |  0.05

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:  472938 ave 472938 max 472938 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 472938
Ave neighs/atom = 118.234
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 333.134062483087, Press = 5.2228476263493
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   -15254.601   -15254.601   -15423.931   -15423.931    327.58056    327.58056    59371.653    59371.653    3301.6346    3301.6346 
   18000   -15247.001   -15247.001   -15420.902   -15420.902    336.42353    336.42353    59567.824    59567.824   -1892.5125   -1892.5125 
Loop time of 78.0457 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.107 ns/day, 21.679 hours/ns, 12.813 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    | 77.466     | 77.466     | 77.466     |   0.0 | 99.26
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.13937    | 0.13937    | 0.13937    |   0.0 |  0.18
Output  | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 |   0.0 |  0.00
Modify  | 0.42025    | 0.42025    | 0.42025    |   0.0 |  0.54
Other   |            | 0.01998    |            |       |  0.03

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:  477492 ave 477492 max 477492 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 477492
Ave neighs/atom = 119.373
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 = 333.1768512051, Press = -1.01719271277556
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   -15247.001   -15247.001   -15420.902   -15420.902    336.42353    336.42353    59567.824    59567.824   -1892.5125   -1892.5125 
   19000   -15250.391   -15250.391   -15423.678   -15423.678    335.23557    335.23557     59478.53     59478.53     238.4583     238.4583 
Loop time of 77.6319 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.113 ns/day, 21.564 hours/ns, 12.881 timesteps/s
35.6% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 76.961     | 76.961     | 76.961     |   0.0 | 99.14
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.1194     | 0.1194     | 0.1194     |   0.0 |  0.15
Output  | 2.718e-05  | 2.718e-05  | 2.718e-05  |   0.0 |  0.00
Modify  | 0.53156    | 0.53156    | 0.53156    |   0.0 |  0.68
Other   |            | 0.01982    |            |       |  0.03

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:  471878 ave 471878 max 471878 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 471878
Ave neighs/atom = 117.969
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_T333.15.out"  else  "print 'not_converged'  file output/vol_T333.15.out"
print '${V}'  file output/vol_T333.15.out
59501.2685205944

print "LAMMPS calculation completed"
LAMMPS calculation completed
quit 0