# 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 4.427487522363663*${_u_distance}
variable latticeconst_converted equal 4.427487522363663*1
lattice       bcc  ${latticeconst_converted}
lattice       bcc  4.42748752236366
Lattice spacing in x,y,z = 4.42749 4.42749 4.42749
region        simbox  block 0 10 0 10 0 10 units lattice
create_box    1 simbox
Created orthogonal box = (0 0 0) to (44.2749 44.2749 44.2749)
  1 by 1 by 1 MPI processor grid
create_atoms  1 box
Created 2000 atoms
  create_atoms CPU = 0.020328 secs

variable mass_converted equal 22.98977*${_u_mass}
variable mass_converted equal 22.98977*1

# specify which KIM Model to use
pair_style    kim Morse_Shifted_GirifalcoWeizer_1959LowCutoff_Na__MO_707981543254_003
WARNING: KIM Model does not provide `partialParticleVirial'; virial per atom will be zero (src/KIM/pair_kim.cpp:1089)
pair_coeff    * * Na
mass          1 ${mass_converted}
mass          1 22.98977

# initial volume
variable      v equal vol      # assign formula
variable      V0 equal ${v}    # evaluate initial value
variable      V0 equal 86790.4695107517    
variable      V0_metal equal ${V0}/(${_u_distance}*${_u_distance}*${_u_distance})
variable      V0_metal equal 86790.4695107517/(${_u_distance}*${_u_distance}*${_u_distance})
variable      V0_metal equal 86790.4695107517/(1*${_u_distance}*${_u_distance})
variable      V0_metal equal 86790.4695107517/(1*1*${_u_distance})
variable      V0_metal equal 86790.4695107517/(1*1*1)
variable      V0_metal_times1000 equal ${V0_metal}*1000
variable      V0_metal_times1000 equal 86790.4695107517*1000

print "Initial system volume: ${V0_metal} Angstroms^3"
Initial system volume: 86790.4695107517 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 253.15*${_u_temperature}
variable temp_converted equal 253.15*1
variable Tdamp_converted equal 0.1*${_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 253.15 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 253.15 ${temp_converted} ${Tdamp_converted}               iso ${press_converted} ${press_converted} ${Pdamp_converted}
fix           ensemble all npt temp 253.15 253.15 ${Tdamp_converted}               iso ${press_converted} ${press_converted} ${Pdamp_converted}
fix           ensemble all npt temp 253.15 253.15 0.1               iso ${press_converted} ${press_converted} ${Pdamp_converted}
fix           ensemble all npt temp 253.15 253.15 0.1               iso 0 ${press_converted} ${Pdamp_converted}
fix           ensemble all npt temp 253.15 253.15 0.1               iso 0 0 ${Pdamp_converted}
fix           ensemble all npt temp 253.15 253.15 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  "253.15 - 0.2"
variable      T_up  equal  "253.15 + 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 = 16.313
  ghost atom cutoff = 16.313
  binsize = 8.1565, bins = 6 6 6
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 16.313
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 6.658 | 6.658 | 6.658 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
       0   -1935.4751   -1935.4751   -2000.8867   -2000.8867       253.15       253.15     86790.47     86790.47    805.01182    805.01182 
    1000   -1863.0281   -1863.0281   -1931.0233   -1931.0233    263.14846    263.14846    90036.009    90036.009    -41.90422    -41.90422 
Loop time of 51.0294 on 1 procs for 1000 steps with 2000 atoms

Performance: 1.693 ns/day, 14.175 hours/ns, 19.597 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    | 50.144     | 50.144     | 50.144     |   0.0 | 98.27
Neigh   | 0.61164    | 0.61164    | 0.61164    |   0.0 |  1.20
Comm    | 0.07301    | 0.07301    | 0.07301    |   0.0 |  0.14
Output  | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 |   0.0 |  0.00
Modify  | 0.18646    | 0.18646    | 0.18646    |   0.0 |  0.37
Other   |            | 0.01385    |            |       |  0.03

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8688 ave 8688 max 8688 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:  793530 ave 793530 max 793530 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 793530
Ave neighs/atom = 396.765
Neighbor list builds = 11
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) = 6.662 | 6.662 | 6.662 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    1000   -1863.0281   -1863.0281   -1931.0233   -1931.0233    263.14846    263.14846    90036.009    90036.009    -41.90422    -41.90422 
    2000   -1865.6772   -1865.6772   -1931.4318   -1931.4318     254.4771     254.4771    90098.336    90098.336   -106.02284   -106.02284 
Loop time of 52.1849 on 1 procs for 1000 steps with 2000 atoms

Performance: 1.656 ns/day, 14.496 hours/ns, 19.163 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    | 51.112     | 51.112     | 51.112     |   0.0 | 97.94
Neigh   | 0.73901    | 0.73901    | 0.73901    |   0.0 |  1.42
Comm    | 0.11348    | 0.11348    | 0.11348    |   0.0 |  0.22
Output  | 3.7909e-05 | 3.7909e-05 | 3.7909e-05 |   0.0 |  0.00
Modify  | 0.18643    | 0.18643    | 0.18643    |   0.0 |  0.36
Other   |            | 0.0341     |            |       |  0.07

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8732 ave 8732 max 8732 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:  793870 ave 793870 max 793870 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 793870
Ave neighs/atom = 396.935
Neighbor list builds = 12
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) = 6.662 | 6.662 | 6.662 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    2000   -1865.6772   -1865.6772   -1931.4318   -1931.4318     254.4771     254.4771    90098.336    90098.336   -106.02284   -106.02284 
    3000   -1868.7031   -1868.7031   -1931.4176   -1931.4176    242.71143    242.71143    89844.736    89844.736   -4.5031172   -4.5031172 
Loop time of 49.6653 on 1 procs for 1000 steps with 2000 atoms

Performance: 1.740 ns/day, 13.796 hours/ns, 20.135 timesteps/s
37.8% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 48.584     | 48.584     | 48.584     |   0.0 | 97.82
Neigh   | 0.68201    | 0.68201    | 0.68201    |   0.0 |  1.37
Comm    | 0.1871     | 0.1871     | 0.1871     |   0.0 |  0.38
Output  | 3.8862e-05 | 3.8862e-05 | 3.8862e-05 |   0.0 |  0.00
Modify  | 0.16635    | 0.16635    | 0.16635    |   0.0 |  0.33
Other   |            | 0.04609    |            |       |  0.09

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8723 ave 8723 max 8723 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:  794434 ave 794434 max 794434 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 794434
Ave neighs/atom = 397.217
Neighbor list builds = 11
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) = 6.662 | 6.662 | 6.662 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    3000   -1868.7031   -1868.7031   -1931.4176   -1931.4176    242.71143    242.71143    89844.736    89844.736   -4.5031172   -4.5031172 
    4000   -1867.2718   -1867.2718   -1932.8725   -1932.8725    253.88156    253.88156    89535.329    89535.329    178.52585    178.52585 
Loop time of 49.1268 on 1 procs for 1000 steps with 2000 atoms

Performance: 1.759 ns/day, 13.646 hours/ns, 20.355 timesteps/s
38.5% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 48.119     | 48.119     | 48.119     |   0.0 | 97.95
Neigh   | 0.65517    | 0.65517    | 0.65517    |   0.0 |  1.33
Comm    | 0.072487   | 0.072487   | 0.072487   |   0.0 |  0.15
Output  | 3.0041e-05 | 3.0041e-05 | 3.0041e-05 |   0.0 |  0.00
Modify  | 0.20644    | 0.20644    | 0.20644    |   0.0 |  0.42
Other   |            | 0.07395    |            |       |  0.15

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8737 ave 8737 max 8737 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:  797580 ave 797580 max 797580 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 797580
Ave neighs/atom = 398.79
Neighbor list builds = 11
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) = 6.662 | 6.662 | 6.662 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    4000   -1867.2718   -1867.2718   -1932.8725   -1932.8725    253.88156    253.88156    89535.329    89535.329    178.52585    178.52585 
    5000   -1866.3797   -1866.3797   -1931.2488   -1931.2488    251.05022    251.05022    89612.534    89612.534    155.97658    155.97658 
Loop time of 49.7216 on 1 procs for 1000 steps with 2000 atoms

Performance: 1.738 ns/day, 13.812 hours/ns, 20.112 timesteps/s
38.1% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 48.652     | 48.652     | 48.652     |   0.0 | 97.85
Neigh   | 0.77588    | 0.77588    | 0.77588    |   0.0 |  1.56
Comm    | 0.092935   | 0.092935   | 0.092935   |   0.0 |  0.19
Output  | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 |   0.0 |  0.00
Modify  | 0.14677    | 0.14677    | 0.14677    |   0.0 |  0.30
Other   |            | 0.05407    |            |       |  0.11

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8725 ave 8725 max 8725 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:  798456 ave 798456 max 798456 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 798456
Ave neighs/atom = 399.228
Neighbor list builds = 12
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 = 250.818809695938, Press = 230.506128283152
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 6.662 | 6.662 | 6.662 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    5000   -1866.3797   -1866.3797   -1931.2488   -1931.2488    251.05022    251.05022    89612.534    89612.534    155.97658    155.97658 
    6000   -1864.9334   -1864.9334   -1932.0917   -1932.0917    259.90962    259.90962    90198.157    90198.157   -152.80294   -152.80294 
Loop time of 48.347 on 1 procs for 1000 steps with 2000 atoms

Performance: 1.787 ns/day, 13.430 hours/ns, 20.684 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    | 47.233     | 47.233     | 47.233     |   0.0 | 97.70
Neigh   | 0.70011    | 0.70011    | 0.70011    |   0.0 |  1.45
Comm    | 0.10952    | 0.10952    | 0.10952    |   0.0 |  0.23
Output  | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 |   0.0 |  0.00
Modify  | 0.27069    | 0.27069    | 0.27069    |   0.0 |  0.56
Other   |            | 0.03401    |            |       |  0.07

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8706 ave 8706 max 8706 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:  792266 ave 792266 max 792266 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 792266
Ave neighs/atom = 396.133
Neighbor list builds = 12
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 = 252.937882705803, Press = 15.9143901028046
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 6.662 | 6.662 | 6.662 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    6000   -1864.9334   -1864.9334   -1932.0917   -1932.0917    259.90962    259.90962    90198.157    90198.157   -152.80294   -152.80294 
    7000   -1867.8997   -1867.8997   -1931.8709   -1931.8709     247.5752     247.5752    90173.833    90173.833   -182.00393   -182.00393 
Loop time of 49.9164 on 1 procs for 1000 steps with 2000 atoms

Performance: 1.731 ns/day, 13.866 hours/ns, 20.034 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    | 48.833     | 48.833     | 48.833     |   0.0 | 97.83
Neigh   | 0.75943    | 0.75943    | 0.75943    |   0.0 |  1.52
Comm    | 0.052367   | 0.052367   | 0.052367   |   0.0 |  0.10
Output  | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 |   0.0 |  0.00
Modify  | 0.23786    | 0.23786    | 0.23786    |   0.0 |  0.48
Other   |            | 0.03393    |            |       |  0.07

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8713 ave 8713 max 8713 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:  792304 ave 792304 max 792304 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 792304
Ave neighs/atom = 396.152
Neighbor list builds = 12
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 = 252.88729397886, Press = -1.58768637226467
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 6.662 | 6.662 | 6.662 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    7000   -1867.8997   -1867.8997   -1931.8709   -1931.8709     247.5752     247.5752    90173.833    90173.833   -182.00393   -182.00393 
    8000   -1865.2711   -1865.2711   -1931.2663   -1931.2663    255.40833    255.40833    89724.036    89724.036    115.35135    115.35135 
Loop time of 47.9312 on 1 procs for 1000 steps with 2000 atoms

Performance: 1.803 ns/day, 13.314 hours/ns, 20.863 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    | 46.868     | 46.868     | 46.868     |   0.0 | 97.78
Neigh   | 0.7261     | 0.7261     | 0.7261     |   0.0 |  1.51
Comm    | 0.1126     | 0.1126     | 0.1126     |   0.0 |  0.23
Output  | 2.8133e-05 | 2.8133e-05 | 2.8133e-05 |   0.0 |  0.00
Modify  | 0.1906     | 0.1906     | 0.1906     |   0.0 |  0.40
Other   |            | 0.03398    |            |       |  0.07

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8713 ave 8713 max 8713 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:  794984 ave 794984 max 794984 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 794984
Ave neighs/atom = 397.492
Neighbor list builds = 12
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 = 252.943401415402, Press = -1.63352052477522
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 6.662 | 6.662 | 6.662 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    8000   -1865.2711   -1865.2711   -1931.2663   -1931.2663    255.40833    255.40833    89724.036    89724.036    115.35135    115.35135 
    9000   -1865.4612   -1865.4612    -1931.637    -1931.637    256.10713    256.10713    89791.826    89791.826     63.43472     63.43472 
Loop time of 46.719 on 1 procs for 1000 steps with 2000 atoms

Performance: 1.849 ns/day, 12.977 hours/ns, 21.405 timesteps/s
40.3% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 45.796     | 45.796     | 45.796     |   0.0 | 98.02
Neigh   | 0.59528    | 0.59528    | 0.59528    |   0.0 |  1.27
Comm    | 0.06324    | 0.06324    | 0.06324    |   0.0 |  0.14
Output  | 2.8849e-05 | 2.8849e-05 | 2.8849e-05 |   0.0 |  0.00
Modify  | 0.25095    | 0.25095    | 0.25095    |   0.0 |  0.54
Other   |            | 0.01396    |            |       |  0.03

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8717 ave 8717 max 8717 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:  796490 ave 796490 max 796490 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 796490
Ave neighs/atom = 398.245
Neighbor list builds = 12
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 = 253.007229852942, Press = 1.81700136840506
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 6.662 | 6.662 | 6.662 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    9000   -1865.4612   -1865.4612    -1931.637    -1931.637    256.10713    256.10713    89791.826    89791.826     63.43472     63.43472 
   10000    -1867.868    -1867.868   -1932.8534   -1932.8534    251.50003    251.50003     89833.59     89833.59    2.6464236    2.6464236 
Loop time of 48.9899 on 1 procs for 1000 steps with 2000 atoms

Performance: 1.764 ns/day, 13.608 hours/ns, 20.412 timesteps/s
38.3% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 47.926     | 47.926     | 47.926     |   0.0 | 97.83
Neigh   | 0.68324    | 0.68324    | 0.68324    |   0.0 |  1.39
Comm    | 0.13225    | 0.13225    | 0.13225    |   0.0 |  0.27
Output  | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 |   0.0 |  0.00
Modify  | 0.2104     | 0.2104     | 0.2104     |   0.0 |  0.43
Other   |            | 0.03787    |            |       |  0.08

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8728 ave 8728 max 8728 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:  796238 ave 796238 max 796238 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 796238
Ave neighs/atom = 398.119
Neighbor list builds = 11
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 = 253.196820109269, Press = 3.06408491758416
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 6.662 | 6.662 | 6.662 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   10000    -1867.868    -1867.868   -1932.8534   -1932.8534    251.50003    251.50003     89833.59     89833.59    2.6464236    2.6464236 
   11000   -1863.6814   -1863.6814   -1929.3051   -1929.3051    253.97069    253.97069    90240.102    90240.102   -151.02838   -151.02838 
Loop time of 49.7031 on 1 procs for 1000 steps with 2000 atoms

Performance: 1.738 ns/day, 13.806 hours/ns, 20.119 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    | 48.578     | 48.578     | 48.578     |   0.0 | 97.74
Neigh   | 0.62808    | 0.62808    | 0.62808    |   0.0 |  1.26
Comm    | 0.17239    | 0.17239    | 0.17239    |   0.0 |  0.35
Output  | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 |   0.0 |  0.00
Modify  | 0.29064    | 0.29064    | 0.29064    |   0.0 |  0.58
Other   |            | 0.03402    |            |       |  0.07

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8731 ave 8731 max 8731 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:  792524 ave 792524 max 792524 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 792524
Ave neighs/atom = 396.262
Neighbor list builds = 11
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 = 253.060476664385, Press = 1.47376275216834
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 6.662 | 6.662 | 6.662 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   11000   -1863.6814   -1863.6814   -1929.3051   -1929.3051    253.97069    253.97069    90240.102    90240.102   -151.02838   -151.02838 
   12000   -1864.0475   -1864.0475   -1930.8858   -1930.8858    258.67136    258.67136    90210.177    90210.177   -144.78969   -144.78969 
Loop time of 51.1378 on 1 procs for 1000 steps with 2000 atoms

Performance: 1.690 ns/day, 14.205 hours/ns, 19.555 timesteps/s
36.8% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 50.094     | 50.094     | 50.094     |   0.0 | 97.96
Neigh   | 0.70504    | 0.70504    | 0.70504    |   0.0 |  1.38
Comm    | 0.092813   | 0.092813   | 0.092813   |   0.0 |  0.18
Output  | 3.0041e-05 | 3.0041e-05 | 3.0041e-05 |   0.0 |  0.00
Modify  | 0.17156    | 0.17156    | 0.17156    |   0.0 |  0.34
Other   |            | 0.07391    |            |       |  0.14

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8721 ave 8721 max 8721 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:  790348 ave 790348 max 790348 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 790348
Ave neighs/atom = 395.174
Neighbor list builds = 12
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 = 253.198095014889, Press = -0.426176372753035
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 6.662 | 6.662 | 6.662 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   12000   -1864.0475   -1864.0475   -1930.8858   -1930.8858    258.67136    258.67136    90210.177    90210.177   -144.78969   -144.78969 
   13000   -1863.6532   -1863.6532   -1929.8619   -1929.8619     256.2344     256.2344    89886.232    89886.232    29.252781    29.252781 
Loop time of 48.2737 on 1 procs for 1000 steps with 2000 atoms

Performance: 1.790 ns/day, 13.409 hours/ns, 20.715 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    | 47.169     | 47.169     | 47.169     |   0.0 | 97.71
Neigh   | 0.68825    | 0.68825    | 0.68825    |   0.0 |  1.43
Comm    | 0.17246    | 0.17246    | 0.17246    |   0.0 |  0.36
Output  | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 |   0.0 |  0.00
Modify  | 0.21022    | 0.21022    | 0.21022    |   0.0 |  0.44
Other   |            | 0.03395    |            |       |  0.07

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8719 ave 8719 max 8719 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:  792224 ave 792224 max 792224 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 792224
Ave neighs/atom = 396.112
Neighbor list builds = 12
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 = 253.314639221442, Press = -0.907838353444393
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 6.662 | 6.662 | 6.662 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   13000   -1863.6532   -1863.6532   -1929.8619   -1929.8619     256.2344     256.2344    89886.232    89886.232    29.252781    29.252781 
   14000   -1865.1318   -1865.1318   -1931.7898   -1931.7898    257.97304    257.97304    89588.022    89588.022    182.13538    182.13538 
Loop time of 49.7973 on 1 procs for 1000 steps with 2000 atoms

Performance: 1.735 ns/day, 13.833 hours/ns, 20.081 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    | 48.67      | 48.67      | 48.67      |   0.0 | 97.74
Neigh   | 0.67381    | 0.67381    | 0.67381    |   0.0 |  1.35
Comm    | 0.1323     | 0.1323     | 0.1323     |   0.0 |  0.27
Output  | 2.0981e-05 | 2.0981e-05 | 2.0981e-05 |   0.0 |  0.00
Modify  | 0.18746    | 0.18746    | 0.18746    |   0.0 |  0.38
Other   |            | 0.134      |            |       |  0.27

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8730 ave 8730 max 8730 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:  798656 ave 798656 max 798656 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 798656
Ave neighs/atom = 399.328
Neighbor list builds = 12
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 = 253.19894989389, Press = 1.84707110245314
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 6.662 | 6.662 | 6.662 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   14000   -1865.1318   -1865.1318   -1931.7898   -1931.7898    257.97304    257.97304    89588.022    89588.022    182.13538    182.13538 
   15000   -1867.3335   -1867.3335   -1933.0084   -1933.0084    254.16866    254.16866    89931.945    89931.945   -44.986144   -44.986144 
Loop time of 48.5367 on 1 procs for 1000 steps with 2000 atoms

Performance: 1.780 ns/day, 13.482 hours/ns, 20.603 timesteps/s
38.7% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 47.448     | 47.448     | 47.448     |   0.0 | 97.76
Neigh   | 0.69192    | 0.69192    | 0.69192    |   0.0 |  1.43
Comm    | 0.13261    | 0.13261    | 0.13261    |   0.0 |  0.27
Output  | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 |   0.0 |  0.00
Modify  | 0.23001    | 0.23001    | 0.23001    |   0.0 |  0.47
Other   |            | 0.03382    |            |       |  0.07

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8701 ave 8701 max 8701 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:  796038 ave 796038 max 796038 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 796038
Ave neighs/atom = 398.019
Neighbor list builds = 12
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 = 253.223439880747, Press = 2.37121342222886
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 6.662 | 6.662 | 6.662 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   15000   -1867.3335   -1867.3335   -1933.0084   -1933.0084    254.16866    254.16866    89931.945    89931.945   -44.986144   -44.986144 
   16000   -1864.7981   -1864.7981   -1930.5102   -1930.5102    254.31256    254.31256    90167.622    90167.622   -126.65352   -126.65352 
Loop time of 48.9646 on 1 procs for 1000 steps with 2000 atoms

Performance: 1.765 ns/day, 13.601 hours/ns, 20.423 timesteps/s
38.3% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 47.959     | 47.959     | 47.959     |   0.0 | 97.95
Neigh   | 0.62894    | 0.62894    | 0.62894    |   0.0 |  1.28
Comm    | 0.21228    | 0.21228    | 0.21228    |   0.0 |  0.43
Output  | 2.718e-05  | 2.718e-05  | 2.718e-05  |   0.0 |  0.00
Modify  | 0.14996    | 0.14996    | 0.14996    |   0.0 |  0.31
Other   |            | 0.01394    |            |       |  0.03

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8711 ave 8711 max 8711 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:  792758 ave 792758 max 792758 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 792758
Ave neighs/atom = 396.379
Neighbor list builds = 11
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 = 253.238380398364, Press = 0.77684437921863
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 6.662 | 6.662 | 6.662 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   16000   -1864.7981   -1864.7981   -1930.5102   -1930.5102    254.31256    254.31256    90167.622    90167.622   -126.65352   -126.65352 
   17000   -1867.8158   -1867.8158   -1933.1677   -1933.1677    252.91833    252.91833    89857.941    89857.941   -7.4762819   -7.4762819 
Loop time of 46.4359 on 1 procs for 1000 steps with 2000 atoms

Performance: 1.861 ns/day, 12.899 hours/ns, 21.535 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    | 45.641     | 45.641     | 45.641     |   0.0 | 98.29
Neigh   | 0.51831    | 0.51831    | 0.51831    |   0.0 |  1.12
Comm    | 0.086328   | 0.086328   | 0.086328   |   0.0 |  0.19
Output  | 2.8133e-05 | 2.8133e-05 | 2.8133e-05 |   0.0 |  0.00
Modify  | 0.17654    | 0.17654    | 0.17654    |   0.0 |  0.38
Other   |            | 0.01387    |            |       |  0.03

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8725 ave 8725 max 8725 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:  794752 ave 794752 max 794752 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 794752
Ave neighs/atom = 397.376
Neighbor list builds = 11
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 = 253.063689456315, Press = 0.276643571014228
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 6.662 | 6.662 | 6.662 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   17000   -1867.8158   -1867.8158   -1933.1677   -1933.1677    252.91833    252.91833    89857.941    89857.941   -7.4762819   -7.4762819 
   18000   -1865.6804   -1865.6804   -1930.3909   -1930.3909    250.43663    250.43663    89859.306    89859.306    23.237689    23.237689 
Loop time of 44.6861 on 1 procs for 1000 steps with 2000 atoms

Performance: 1.933 ns/day, 12.413 hours/ns, 22.378 timesteps/s
41.9% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 43.757     | 43.757     | 43.757     |   0.0 | 97.92
Neigh   | 0.55303    | 0.55303    | 0.55303    |   0.0 |  1.24
Comm    | 0.13217    | 0.13217    | 0.13217    |   0.0 |  0.30
Output  | 2.1935e-05 | 2.1935e-05 | 2.1935e-05 |   0.0 |  0.00
Modify  | 0.21027    | 0.21027    | 0.21027    |   0.0 |  0.47
Other   |            | 0.03399    |            |       |  0.08

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8723 ave 8723 max 8723 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:  795272 ave 795272 max 795272 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 795272
Ave neighs/atom = 397.636
Neighbor list builds = 12
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 = 252.924764653689, Press = 0.146859108947709
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 6.662 | 6.662 | 6.662 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   18000   -1865.6804   -1865.6804   -1930.3909   -1930.3909    250.43663    250.43663    89859.306    89859.306    23.237689    23.237689 
   19000   -1866.0309   -1866.0309   -1931.1646   -1931.1646    252.07417    252.07417    89635.205    89635.205    143.27084    143.27084 
Loop time of 45.3505 on 1 procs for 1000 steps with 2000 atoms

Performance: 1.905 ns/day, 12.597 hours/ns, 22.050 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    | 44.191     | 44.191     | 44.191     |   0.0 | 97.44
Neigh   | 0.69612    | 0.69612    | 0.69612    |   0.0 |  1.53
Comm    | 0.17248    | 0.17248    | 0.17248    |   0.0 |  0.38
Output  | 5.4121e-05 | 5.4121e-05 | 5.4121e-05 |   0.0 |  0.00
Modify  | 0.27726    | 0.27726    | 0.27726    |   0.0 |  0.61
Other   |            | 0.01384    |            |       |  0.03

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8743 ave 8743 max 8743 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:  797024 ave 797024 max 797024 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 797024
Ave neighs/atom = 398.512
Neighbor list builds = 12
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 = 252.984633715794, Press = 0.319643364331661
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 6.662 | 6.662 | 6.662 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   19000   -1866.0309   -1866.0309   -1931.1646   -1931.1646    252.07417    252.07417    89635.205    89635.205    143.27084    143.27084 
   20000    -1868.234    -1868.234   -1934.5472   -1934.5472    256.63882    256.63882    89615.305    89615.305    114.84938    114.84938 
Loop time of 45.0214 on 1 procs for 1000 steps with 2000 atoms

Performance: 1.919 ns/day, 12.506 hours/ns, 22.212 timesteps/s
41.7% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 44.064     | 44.064     | 44.064     |   0.0 | 97.87
Neigh   | 0.64159    | 0.64159    | 0.64159    |   0.0 |  1.43
Comm    | 0.15197    | 0.15197    | 0.15197    |   0.0 |  0.34
Output  | 2.8133e-05 | 2.8133e-05 | 2.8133e-05 |   0.0 |  0.00
Modify  | 0.1504     | 0.1504     | 0.1504     |   0.0 |  0.33
Other   |            | 0.01383    |            |       |  0.03

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8733 ave 8733 max 8733 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:  798184 ave 798184 max 798184 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 798184
Ave neighs/atom = 399.092
Neighbor list builds = 12
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 = 252.948325265867, Press = 1.10512435288662
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 6.662 | 6.662 | 6.662 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   20000    -1868.234    -1868.234   -1934.5472   -1934.5472    256.63882    256.63882    89615.305    89615.305    114.84938    114.84938 
   21000   -1866.5271   -1866.5271   -1931.2091   -1931.2091    250.32618    250.32618    90064.266    90064.266   -95.400343   -95.400343 
Loop time of 45.084 on 1 procs for 1000 steps with 2000 atoms

Performance: 1.916 ns/day, 12.523 hours/ns, 22.181 timesteps/s
41.5% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 43.964     | 43.964     | 43.964     |   0.0 | 97.52
Neigh   | 0.70871    | 0.70871    | 0.70871    |   0.0 |  1.57
Comm    | 0.092052   | 0.092052   | 0.092052   |   0.0 |  0.20
Output  | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 |   0.0 |  0.00
Modify  | 0.29066    | 0.29066    | 0.29066    |   0.0 |  0.64
Other   |            | 0.02803    |            |       |  0.06

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8729 ave 8729 max 8729 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:  793446 ave 793446 max 793446 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 793446
Ave neighs/atom = 396.723
Neighbor list builds = 12
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 = 252.950636544782, Press = 0.854428313624508
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 6.662 | 6.662 | 6.662 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   21000   -1866.5271   -1866.5271   -1931.2091   -1931.2091    250.32618    250.32618    90064.266    90064.266   -95.400343   -95.400343 
   22000   -1869.5666   -1869.5666   -1932.0931   -1932.0931    241.98379    241.98379    90051.876    90051.876   -137.10344   -137.10344 
Loop time of 44.1554 on 1 procs for 1000 steps with 2000 atoms

Performance: 1.957 ns/day, 12.265 hours/ns, 22.647 timesteps/s
41.9% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 43.07      | 43.07      | 43.07      |   0.0 | 97.54
Neigh   | 0.59039    | 0.59039    | 0.59039    |   0.0 |  1.34
Comm    | 0.19153    | 0.19153    | 0.19153    |   0.0 |  0.43
Output  | 4.5061e-05 | 4.5061e-05 | 4.5061e-05 |   0.0 |  0.00
Modify  | 0.26988    | 0.26988    | 0.26988    |   0.0 |  0.61
Other   |            | 0.03383    |            |       |  0.08

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8724 ave 8724 max 8724 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:  791788 ave 791788 max 791788 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 791788
Ave neighs/atom = 395.894
Neighbor list builds = 11
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 = 252.942310797149, Press = -0.270148657050565
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 6.662 | 6.662 | 6.662 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   22000   -1869.5666   -1869.5666   -1932.0931   -1932.0931    241.98379    241.98379    90051.876    90051.876   -137.10344   -137.10344 
   23000   -1865.9661   -1865.9661   -1931.0488   -1931.0488    251.87677    251.87677    89833.836    89833.836    38.452837    38.452837 
Loop time of 44.2221 on 1 procs for 1000 steps with 2000 atoms

Performance: 1.954 ns/day, 12.284 hours/ns, 22.613 timesteps/s
42.3% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 43.269     | 43.269     | 43.269     |   0.0 | 97.84
Neigh   | 0.57727    | 0.57727    | 0.57727    |   0.0 |  1.31
Comm    | 0.17183    | 0.17183    | 0.17183    |   0.0 |  0.39
Output  | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 |   0.0 |  0.00
Modify  | 0.17038    | 0.17038    | 0.17038    |   0.0 |  0.39
Other   |            | 0.03389    |            |       |  0.08

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8715 ave 8715 max 8715 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:  794888 ave 794888 max 794888 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 794888
Ave neighs/atom = 397.444
Neighbor list builds = 12
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 = 252.886211745109, Press = -0.12362159496615
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 6.662 | 6.662 | 6.662 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   23000   -1865.9661   -1865.9661   -1931.0488   -1931.0488    251.87677    251.87677    89833.836    89833.836    38.452837    38.452837 
   24000   -1861.8257   -1861.8257   -1929.6743   -1929.6743    262.58103    262.58103    89854.655    89854.655    70.922203    70.922203 
Loop time of 42.7273 on 1 procs for 1000 steps with 2000 atoms

Performance: 2.022 ns/day, 11.869 hours/ns, 23.404 timesteps/s
43.6% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 41.863     | 41.863     | 41.863     |   0.0 | 97.98
Neigh   | 0.57825    | 0.57825    | 0.57825    |   0.0 |  1.35
Comm    | 0.092144   | 0.092144   | 0.092144   |   0.0 |  0.22
Output  | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 |   0.0 |  0.00
Modify  | 0.16043    | 0.16043    | 0.16043    |   0.0 |  0.38
Other   |            | 0.03386    |            |       |  0.08

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8725 ave 8725 max 8725 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:  795074 ave 795074 max 795074 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 795074
Ave neighs/atom = 397.537
Neighbor list builds = 11
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 = 253.027887871092, Press = 0.453419106414614
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 6.662 | 6.662 | 6.662 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   24000   -1861.8257   -1861.8257   -1929.6743   -1929.6743    262.58103    262.58103    89854.655    89854.655    70.922203    70.922203 
   25000   -1865.9961   -1865.9961   -1932.1841   -1932.1841    256.15405    256.15405    89822.409    89822.409    32.206627    32.206627 
Loop time of 43.5506 on 1 procs for 1000 steps with 2000 atoms

Performance: 1.984 ns/day, 12.097 hours/ns, 22.962 timesteps/s
42.9% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 42.645     | 42.645     | 42.645     |   0.0 | 97.92
Neigh   | 0.52763    | 0.52763    | 0.52763    |   0.0 |  1.21
Comm    | 0.13214    | 0.13214    | 0.13214    |   0.0 |  0.30
Output  | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 |   0.0 |  0.00
Modify  | 0.19196    | 0.19196    | 0.19196    |   0.0 |  0.44
Other   |            | 0.05406    |            |       |  0.12

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8714 ave 8714 max 8714 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:  795856 ave 795856 max 795856 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 795856
Ave neighs/atom = 397.928
Neighbor list builds = 11
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 = 253.110809438672, Press = 0.451640810044707
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 6.662 | 6.662 | 6.662 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   25000   -1865.9961   -1865.9961   -1932.1841   -1932.1841    256.15405    256.15405    89822.409    89822.409    32.206627    32.206627 
   26000    -1863.023    -1863.023   -1929.4427   -1929.4427    257.05119    257.05119    89827.038    89827.038    86.455731    86.455731 
Loop time of 42.457 on 1 procs for 1000 steps with 2000 atoms

Performance: 2.035 ns/day, 11.794 hours/ns, 23.553 timesteps/s
43.9% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 41.591     | 41.591     | 41.591     |   0.0 | 97.96
Neigh   | 0.45129    | 0.45129    | 0.45129    |   0.0 |  1.06
Comm    | 0.13188    | 0.13188    | 0.13188    |   0.0 |  0.31
Output  | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 |   0.0 |  0.00
Modify  | 0.2695     | 0.2695     | 0.2695     |   0.0 |  0.63
Other   |            | 0.01378    |            |       |  0.03

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8715 ave 8715 max 8715 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:  795464 ave 795464 max 795464 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 795464
Ave neighs/atom = 397.732
Neighbor list builds = 11
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 = 253.107570919316, Press = 0.301964790852733
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 6.662 | 6.662 | 6.662 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   26000    -1863.023    -1863.023   -1929.4427   -1929.4427    257.05119    257.05119    89827.038    89827.038    86.455731    86.455731 
   27000   -1865.3675   -1865.3675   -1931.9729   -1931.9729    257.77002    257.77002    89888.047    89888.047    6.7052511    6.7052511 
Loop time of 42.2288 on 1 procs for 1000 steps with 2000 atoms

Performance: 2.046 ns/day, 11.730 hours/ns, 23.681 timesteps/s
44.2% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 41.261     | 41.261     | 41.261     |   0.0 | 97.71
Neigh   | 0.5898     | 0.5898     | 0.5898     |   0.0 |  1.40
Comm    | 0.07202    | 0.07202    | 0.07202    |   0.0 |  0.17
Output  | 2.3127e-05 | 2.3127e-05 | 2.3127e-05 |   0.0 |  0.00
Modify  | 0.23167    | 0.23167    | 0.23167    |   0.0 |  0.55
Other   |            | 0.07393    |            |       |  0.18

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8717 ave 8717 max 8717 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:  797512 ave 797512 max 797512 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 797512
Ave neighs/atom = 398.756
Neighbor list builds = 12
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 = 253.198610616595, Press = 1.15227195454122
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 6.662 | 6.662 | 6.662 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   27000   -1865.3675   -1865.3675   -1931.9729   -1931.9729    257.77002    257.77002    89888.047    89888.047    6.7052511    6.7052511 
   28000   -1865.8956   -1865.8956   -1929.9658   -1929.9658    247.95858    247.95858    90360.854    90360.854   -250.27019   -250.27019 
Loop time of 41.4118 on 1 procs for 1000 steps with 2000 atoms

Performance: 2.086 ns/day, 11.503 hours/ns, 24.148 timesteps/s
45.2% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 40.58      | 40.58      | 40.58      |   0.0 | 97.99
Neigh   | 0.51235    | 0.51235    | 0.51235    |   0.0 |  1.24
Comm    | 0.13242    | 0.13242    | 0.13242    |   0.0 |  0.32
Output  | 2.8849e-05 | 2.8849e-05 | 2.8849e-05 |   0.0 |  0.00
Modify  | 0.17261    | 0.17261    | 0.17261    |   0.0 |  0.42
Other   |            | 0.01392    |            |       |  0.03

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8715 ave 8715 max 8715 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:  790164 ave 790164 max 790164 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 790164
Ave neighs/atom = 395.082
Neighbor list builds = 12
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_T253.15.out"  else  "print 'not_converged'  file output/vol_T253.15.out"
print '${V}'  file output/vol_T253.15.out
89894.2017491233

print "LAMMPS calculation completed"
LAMMPS calculation completed
quit 0