# 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 3.615000158548355*${_u_distance}
variable latticeconst_converted equal 3.615000158548355*1
lattice       fcc  ${latticeconst_converted}
lattice       fcc  3.61500015854836
Lattice spacing in x,y,z = 3.615 3.615 3.615
region        simbox  block 0 10 0 10 0 10 units lattice
create_box    1 simbox
Created orthogonal box = (0 0 0) to (36.15 36.15 36.15)
  1 by 1 by 1 MPI processor grid
create_atoms  1 box
Created 4000 atoms
  create_atoms CPU = 0.0203249 secs

variable mass_converted equal 63.546*${_u_mass}
variable mass_converted equal 63.546*1

# specify which KIM Model to use
pair_style    kim EAM_Dynamo_LiuLiuBorucki_1999_AlCu__MO_020851069572_000
pair_coeff    * * Cu
mass          1 ${mass_converted}
mass          1 63.546

# initial volume
variable      v equal vol      # assign formula
variable      V0 equal ${v}    # evaluate initial value
variable      V0 equal 47241.6395908372    
variable      V0_metal equal ${V0}/(${_u_distance}*${_u_distance}*${_u_distance})
variable      V0_metal equal 47241.6395908372/(${_u_distance}*${_u_distance}*${_u_distance})
variable      V0_metal equal 47241.6395908372/(1*${_u_distance}*${_u_distance})
variable      V0_metal equal 47241.6395908372/(1*1*${_u_distance})
variable      V0_metal equal 47241.6395908372/(1*1*1)
variable      V0_metal_times1000 equal ${V0_metal}*1000
variable      V0_metal_times1000 equal 47241.6395908372*1000

print "Initial system volume: ${V0_metal} Angstroms^3"
Initial system volume: 47241.6395908372 Angstroms^3

# set the time step to 0.001 picoseconds
variable timestep_converted equal 0.001*${_u_time}
variable timestep_converted equal 0.001*1
timestep ${timestep_converted}
timestep 0.001

variable temp_converted equal 273.15*${_u_temperature}
variable temp_converted equal 273.15*1
variable Tdamp_converted equal 0.1*${_u_time}
variable Tdamp_converted equal 0.1*1
variable press_converted equal 0.0*${_u_pressure}
variable press_converted equal 0.0*1
variable Pdamp_converted equal 1*${_u_time}
variable Pdamp_converted equal 1*1

# create initial velocities consistent with the chosen temperature
velocity      all create ${temp_converted} 17 mom yes rot yes
velocity      all create 273.15 17 mom yes rot yes

# set NPT ensemble for all atoms
fix           ensemble all npt temp ${temp_converted} ${temp_converted} ${Tdamp_converted}               iso ${press_converted} ${press_converted} ${Pdamp_converted}
fix           ensemble all npt temp 273.15 ${temp_converted} ${Tdamp_converted}               iso ${press_converted} ${press_converted} ${Pdamp_converted}
fix           ensemble all npt temp 273.15 273.15 ${Tdamp_converted}               iso ${press_converted} ${press_converted} ${Pdamp_converted}
fix           ensemble all npt temp 273.15 273.15 0.1               iso ${press_converted} ${press_converted} ${Pdamp_converted}
fix           ensemble all npt temp 273.15 273.15 0.1               iso 0 ${press_converted} ${Pdamp_converted}
fix           ensemble all npt temp 273.15 273.15 0.1               iso 0 0 ${Pdamp_converted}
fix           ensemble all npt temp 273.15 273.15 0.1               iso 0 0 1

# compute the time averages of pressure, temperature, and volume, respectively
# ignore the first 5000 timesteps
variable      etotal_metal equal etotal/${_u_energy}
variable      etotal_metal equal etotal/1
variable      pe_metal equal pe/${_u_energy}
variable      pe_metal equal pe/1
variable      T_metal equal temp/${_u_temperature}
variable      T_metal equal temp/1
variable      V_metal equal vol/(${_u_distance}*${_u_distance}*${_u_distance})
variable      V_metal equal vol/(1*${_u_distance}*${_u_distance})
variable      V_metal equal vol/(1*1*${_u_distance})
variable      V_metal equal vol/(1*1*1)
variable      P_metal equal press/${_u_pressure}
variable      P_metal equal press/1
fix           avgmyTemp  all ave/time 5 20 100 v_T_metal  ave running start 5000
fix           avgmyPress all ave/time 5 20 100 v_P_metal ave running start 5000
fix           avgmyVol   all ave/time 5 20 100 v_V_metal   ave running start 5000

# extract fix quantities into variables so they can be used in if-else logic later.
variable      T equal f_avgmyTemp
variable      P equal f_avgmyPress
variable      V equal f_avgmyVol

# set error bounds for temperature and pressure in original metal units (K and bar)
variable      T_low equal  "273.15 - 0.2"
variable      T_up  equal  "273.15 + 0.2"
variable      P_low equal  "0.0 - 0.2"
variable      P_up  equal  "0.0 + 0.2"

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

# Run a simulation for at most 2000*1000 timesteps. At each 1000th time step, check
# whether the temperature and pressure have converged. If yes, break.
label top
variable a loop 2000
run 1000
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 7.68732
  ghost atom cutoff = 7.68732
  binsize = 3.84366, bins = 10 10 10
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 7.68732
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
       0   -14018.806   -14018.806       -14160       -14160       273.15       273.15     47241.64     47241.64    3192.4129    3192.4129 
    1000   -13865.479   -13865.479   -14013.168   -14013.168    285.71461    285.71461    47949.509    47949.509   -1698.0513   -1698.0513 
Loop time of 21.8068 on 1 procs for 1000 steps with 4000 atoms

Performance: 3.962 ns/day, 6.057 hours/ns, 45.857 timesteps/s
53.3% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 21.373     | 21.373     | 21.373     |   0.0 | 98.01
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.1518     | 0.1518     | 0.1518     |   0.0 |  0.70
Output  | 4.6015e-05 | 4.6015e-05 | 4.6015e-05 |   0.0 |  0.00
Modify  | 0.24152    | 0.24152    | 0.24152    |   0.0 |  1.11
Other   |            | 0.04092    |            |       |  0.19

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8195 ave 8195 max 8195 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:  704000 ave 704000 max 704000 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 704000
Ave neighs/atom = 176
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) = 6.243 | 6.243 | 6.243 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    1000   -13865.479   -13865.479   -14013.168   -14013.168    285.71461    285.71461    47949.509    47949.509   -1698.0513   -1698.0513 
    2000   -13878.164   -13878.164   -14017.389   -14017.389    269.33983    269.33983    47858.336    47858.336    286.00586    286.00586 
Loop time of 19.5529 on 1 procs for 1000 steps with 4000 atoms

Performance: 4.419 ns/day, 5.431 hours/ns, 51.143 timesteps/s
59.2% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 19.188     | 19.188     | 19.188     |   0.0 | 98.14
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.052442   | 0.052442   | 0.052442   |   0.0 |  0.27
Output  | 6.0081e-05 | 6.0081e-05 | 6.0081e-05 |   0.0 |  0.00
Modify  | 0.27125    | 0.27125    | 0.27125    |   0.0 |  1.39
Other   |            | 0.04088    |            |       |  0.21

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8195 ave 8195 max 8195 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:  621184 ave 621184 max 621184 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 621184
Ave neighs/atom = 155.296
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 0, Press = 0
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    2000   -13878.164   -13878.164   -14017.389   -14017.389    269.33983    269.33983    47858.336    47858.336    286.00586    286.00586 
    3000    -13870.15    -13870.15   -14008.403   -14008.403    267.45878    267.45878    47852.362    47852.362    1336.5008    1336.5008 
Loop time of 21.9517 on 1 procs for 1000 steps with 4000 atoms

Performance: 3.936 ns/day, 6.098 hours/ns, 45.555 timesteps/s
52.5% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 21.5       | 21.5       | 21.5       |   0.0 | 97.94
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.13248    | 0.13248    | 0.13248    |   0.0 |  0.60
Output  | 5.1022e-05 | 5.1022e-05 | 5.1022e-05 |   0.0 |  0.00
Modify  | 0.29865    | 0.29865    | 0.29865    |   0.0 |  1.36
Other   |            | 0.02077    |            |       |  0.09

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8195 ave 8195 max 8195 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:  623732 ave 623732 max 623732 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 623732
Ave neighs/atom = 155.933
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) = 6.243 | 6.243 | 6.243 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    3000    -13870.15    -13870.15   -14008.403   -14008.403    267.45878    267.45878    47852.362    47852.362    1336.5008    1336.5008 
    4000   -13878.431   -13878.431   -14015.675   -14015.675    265.50819    265.50819    47848.369    47848.369    660.09567    660.09567 
Loop time of 21.5558 on 1 procs for 1000 steps with 4000 atoms

Performance: 4.008 ns/day, 5.988 hours/ns, 46.391 timesteps/s
53.6% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 21.161     | 21.161     | 21.161     |   0.0 | 98.17
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.09324    | 0.09324    | 0.09324    |   0.0 |  0.43
Output  | 4.4107e-05 | 4.4107e-05 | 4.4107e-05 |   0.0 |  0.00
Modify  | 0.24071    | 0.24071    | 0.24071    |   0.0 |  1.12
Other   |            | 0.0608     |            |       |  0.28

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8195 ave 8195 max 8195 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:  623876 ave 623876 max 623876 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 623876
Ave neighs/atom = 155.969
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"
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) = 6.243 | 6.243 | 6.243 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    4000   -13878.431   -13878.431   -14015.675   -14015.675    265.50819    265.50819    47848.369    47848.369    660.09567    660.09567 
    5000   -13869.591   -13869.591   -14013.582   -14013.582    278.56012    278.56012    47909.975    47909.975   -730.82588   -730.82588 
Loop time of 22.5462 on 1 procs for 1000 steps with 4000 atoms

Performance: 3.832 ns/day, 6.263 hours/ns, 44.353 timesteps/s
51.5% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 22.072     | 22.072     | 22.072     |   0.0 | 97.90
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.072417   | 0.072417   | 0.072417   |   0.0 |  0.32
Output  | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 |   0.0 |  0.00
Modify  | 0.34111    | 0.34111    | 0.34111    |   0.0 |  1.51
Other   |            | 0.06094    |            |       |  0.27

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8195 ave 8195 max 8195 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:  623842 ave 623842 max 623842 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 623842
Ave neighs/atom = 155.96
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 = 276.240826288309, Press = -23.0318745963551
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    5000   -13869.591   -13869.591   -14013.582   -14013.582    278.56012    278.56012    47909.975    47909.975   -730.82588   -730.82588 
    6000   -13877.403   -13877.403   -14018.079   -14018.079    272.14708    272.14708    47857.449    47857.449    279.88387    279.88387 
Loop time of 21.6064 on 1 procs for 1000 steps with 4000 atoms

Performance: 3.999 ns/day, 6.002 hours/ns, 46.282 timesteps/s
53.7% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 21.188     | 21.188     | 21.188     |   0.0 | 98.06
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.11236    | 0.11236    | 0.11236    |   0.0 |  0.52
Output  | 2.8133e-05 | 2.8133e-05 | 2.8133e-05 |   0.0 |  0.00
Modify  | 0.26534    | 0.26534    | 0.26534    |   0.0 |  1.23
Other   |            | 0.04101    |            |       |  0.19

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8195 ave 8195 max 8195 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:  622408 ave 622408 max 622408 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 622408
Ave neighs/atom = 155.602
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 273.310626886079, Press = 40.2459960219261
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    6000   -13877.403   -13877.403   -14018.079   -14018.079    272.14708    272.14708    47857.449    47857.449    279.88387    279.88387 
    7000   -13872.588   -13872.588   -14011.719   -14011.719    269.15831    269.15831    47838.792    47838.792    1304.0479    1304.0479 
Loop time of 19.8432 on 1 procs for 1000 steps with 4000 atoms

Performance: 4.354 ns/day, 5.512 hours/ns, 50.395 timesteps/s
58.4% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 19.475     | 19.475     | 19.475     |   0.0 | 98.14
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.052166   | 0.052166   | 0.052166   |   0.0 |  0.26
Output  | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 |   0.0 |  0.00
Modify  | 0.26559    | 0.26559    | 0.26559    |   0.0 |  1.34
Other   |            | 0.05091    |            |       |  0.26

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8195 ave 8195 max 8195 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:  623908 ave 623908 max 623908 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 623908
Ave neighs/atom = 155.977
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 273.30160571848, Press = -10.7549442972466
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    7000   -13872.588   -13872.588   -14011.719   -14011.719    269.15831    269.15831    47838.792    47838.792    1304.0479    1304.0479 
    8000    -13875.61    -13875.61   -14017.469   -14017.469     274.4363     274.4363    47931.601    47931.601   -1829.1776   -1829.1776 
Loop time of 22.079 on 1 procs for 1000 steps with 4000 atoms

Performance: 3.913 ns/day, 6.133 hours/ns, 45.292 timesteps/s
52.5% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 21.621     | 21.621     | 21.621     |   0.0 | 97.92
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.13219    | 0.13219    | 0.13219    |   0.0 |  0.60
Output  | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 |   0.0 |  0.00
Modify  | 0.30549    | 0.30549    | 0.30549    |   0.0 |  1.38
Other   |            | 0.02074    |            |       |  0.09

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8195 ave 8195 max 8195 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:  624350 ave 624350 max 624350 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 624350
Ave neighs/atom = 156.088
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 273.261394282157, Press = 4.10790709878694
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    8000    -13875.61    -13875.61   -14017.469   -14017.469     274.4363     274.4363    47931.601    47931.601   -1829.1776   -1829.1776 
    9000   -13877.778   -13877.778   -14015.167   -14015.167    265.78813    265.78813    47796.503    47796.503     2136.386     2136.386 
Loop time of 17.7315 on 1 procs for 1000 steps with 4000 atoms

Performance: 4.873 ns/day, 4.925 hours/ns, 56.397 timesteps/s
65.4% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 17.4       | 17.4       | 17.4       |   0.0 | 98.13
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.0726     | 0.0726     | 0.0726     |   0.0 |  0.41
Output  | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 |   0.0 |  0.00
Modify  | 0.23747    | 0.23747    | 0.23747    |   0.0 |  1.34
Other   |            | 0.02167    |            |       |  0.12

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8195 ave 8195 max 8195 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:  621932 ave 621932 max 621932 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 621932
Ave neighs/atom = 155.483
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 273.328301286009, Press = 9.68035807597187
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    9000   -13877.778   -13877.778   -14015.167   -14015.167    265.78813    265.78813    47796.503    47796.503     2136.386     2136.386 
   10000   -13872.281   -13872.281   -14015.083   -14015.083    276.26029    276.26029    47884.955    47884.955   -236.02978   -236.02978 
Loop time of 18.1109 on 1 procs for 1000 steps with 4000 atoms

Performance: 4.771 ns/day, 5.031 hours/ns, 55.215 timesteps/s
64.1% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 17.771     | 17.771     | 17.771     |   0.0 | 98.12
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.072568   | 0.072568   | 0.072568   |   0.0 |  0.40
Output  | 5.4121e-05 | 5.4121e-05 | 5.4121e-05 |   0.0 |  0.00
Modify  | 0.22642    | 0.22642    | 0.22642    |   0.0 |  1.25
Other   |            | 0.04093    |            |       |  0.23

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8195 ave 8195 max 8195 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:  625432 ave 625432 max 625432 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 625432
Ave neighs/atom = 156.358
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 273.02351273967, Press = -8.81961462060477
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   10000   -13872.281   -13872.281   -14015.083   -14015.083    276.26029    276.26029    47884.955    47884.955   -236.02978   -236.02978 
   11000   -13875.064   -13875.064   -14015.676   -14015.676    272.02266    272.02266    47897.173    47897.173   -660.48192   -660.48192 
Loop time of 20.9776 on 1 procs for 1000 steps with 4000 atoms

Performance: 4.119 ns/day, 5.827 hours/ns, 47.670 timesteps/s
55.1% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 20.444     | 20.444     | 20.444     |   0.0 | 97.46
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.17232    | 0.17232    | 0.17232    |   0.0 |  0.82
Output  | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 |   0.0 |  0.00
Modify  | 0.30641    | 0.30641    | 0.30641    |   0.0 |  1.46
Other   |            | 0.05501    |            |       |  0.26

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8195 ave 8195 max 8195 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:  622846 ave 622846 max 622846 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 622846
Ave neighs/atom = 155.712
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 272.930191787516, Press = 5.45474126017861
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   11000   -13875.064   -13875.064   -14015.676   -14015.676    272.02266    272.02266    47897.173    47897.173   -660.48192   -660.48192 
   12000   -13876.156   -13876.156   -14015.366   -14015.366    269.31026    269.31026    47852.421    47852.421     598.1694     598.1694 
Loop time of 21.2939 on 1 procs for 1000 steps with 4000 atoms

Performance: 4.058 ns/day, 5.915 hours/ns, 46.962 timesteps/s
54.6% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 20.815     | 20.815     | 20.815     |   0.0 | 97.75
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.092076   | 0.092076   | 0.092076   |   0.0 |  0.43
Output  | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 |   0.0 |  0.00
Modify  | 0.34555    | 0.34555    | 0.34555    |   0.0 |  1.62
Other   |            | 0.04092    |            |       |  0.19

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8195 ave 8195 max 8195 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:  622690 ave 622690 max 622690 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 622690
Ave neighs/atom = 155.673
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 273.058156834581, Press = 1.78693979025449
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   12000   -13876.156   -13876.156   -14015.366   -14015.366    269.31026    269.31026    47852.421    47852.421     598.1694     598.1694 
   13000   -13872.456   -13872.456    -14012.84    -14012.84     271.5817     271.5817     47890.19     47890.19   -163.56274   -163.56274 
Loop time of 19.7355 on 1 procs for 1000 steps with 4000 atoms

Performance: 4.378 ns/day, 5.482 hours/ns, 50.670 timesteps/s
58.9% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 19.396     | 19.396     | 19.396     |   0.0 | 98.28
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.09209    | 0.09209    | 0.09209    |   0.0 |  0.47
Output  | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 |   0.0 |  0.00
Modify  | 0.22632    | 0.22632    | 0.22632    |   0.0 |  1.15
Other   |            | 0.02121    |            |       |  0.11

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8195 ave 8195 max 8195 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:  624078 ave 624078 max 624078 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 624078
Ave neighs/atom = 156.019
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 273.099781133973, Press = -0.658171333644561
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   13000   -13872.456   -13872.456    -14012.84    -14012.84     271.5817     271.5817     47890.19     47890.19   -163.56274   -163.56274 
   14000   -13874.569   -13874.569   -14014.346   -14014.346    270.40726    270.40726    47874.884    47874.884    48.132075    48.132075 
Loop time of 19.3108 on 1 procs for 1000 steps with 4000 atoms

Performance: 4.474 ns/day, 5.364 hours/ns, 51.785 timesteps/s
60.4% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 18.772     | 18.772     | 18.772     |   0.0 | 97.21
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.092255   | 0.092255   | 0.092255   |   0.0 |  0.48
Output  | 2.8133e-05 | 2.8133e-05 | 2.8133e-05 |   0.0 |  0.00
Modify  | 0.38504    | 0.38504    | 0.38504    |   0.0 |  1.99
Other   |            | 0.06103    |            |       |  0.32

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8195 ave 8195 max 8195 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:  623060 ave 623060 max 623060 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 623060
Ave neighs/atom = 155.765
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 273.072744691319, Press = 1.1526019645691
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   14000   -13874.569   -13874.569   -14014.346   -14014.346    270.40726    270.40726    47874.884    47874.884    48.132075    48.132075 
   15000    -13877.33    -13877.33   -14018.622   -14018.622    273.33932    273.33932    47851.315    47851.315    284.02266    284.02266 
Loop time of 18.0097 on 1 procs for 1000 steps with 4000 atoms

Performance: 4.797 ns/day, 5.003 hours/ns, 55.526 timesteps/s
64.2% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 17.651     | 17.651     | 17.651     |   0.0 | 98.01
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.092306   | 0.092306   | 0.092306   |   0.0 |  0.51
Output  | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 |   0.0 |  0.00
Modify  | 0.24569    | 0.24569    | 0.24569    |   0.0 |  1.36
Other   |            | 0.0208     |            |       |  0.12

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8195 ave 8195 max 8195 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:  623446 ave 623446 max 623446 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 623446
Ave neighs/atom = 155.862
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 273.082046865977, Press = 0.913599511495981
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   15000    -13877.33    -13877.33   -14018.622   -14018.622    273.33932    273.33932    47851.315    47851.315    284.02266    284.02266 
   16000   -13870.114   -13870.114   -14013.764   -14013.764    277.90055    277.90055    47908.911    47908.911   -769.85284   -769.85284 
Loop time of 20.9536 on 1 procs for 1000 steps with 4000 atoms

Performance: 4.123 ns/day, 5.820 hours/ns, 47.724 timesteps/s
54.9% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 20.414     | 20.414     | 20.414     |   0.0 | 97.42
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.093781   | 0.093781   | 0.093781   |   0.0 |  0.45
Output  | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 |   0.0 |  0.00
Modify  | 0.42517    | 0.42517    | 0.42517    |   0.0 |  2.03
Other   |            | 0.02073    |            |       |  0.10

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8195 ave 8195 max 8195 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:  623738 ave 623738 max 623738 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 623738
Ave neighs/atom = 155.935
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 273.10070766339, Press = -0.960358382153211
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   16000   -13870.114   -13870.114   -14013.764   -14013.764    277.90055    277.90055    47908.911    47908.911   -769.85284   -769.85284 
   17000   -13874.602   -13874.602   -14017.491   -14017.491    276.42946    276.42946    47846.294    47846.294    565.72002    565.72002 
Loop time of 18.8793 on 1 procs for 1000 steps with 4000 atoms

Performance: 4.576 ns/day, 5.244 hours/ns, 52.968 timesteps/s
61.3% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 18.502     | 18.502     | 18.502     |   0.0 | 98.00
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.071561   | 0.071561   | 0.071561   |   0.0 |  0.38
Output  | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 |   0.0 |  0.00
Modify  | 0.28486    | 0.28486    | 0.28486    |   0.0 |  1.51
Other   |            | 0.02085    |            |       |  0.11

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8195 ave 8195 max 8195 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:  622682 ave 622682 max 622682 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 622682
Ave neighs/atom = 155.671
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 273.215266859624, Press = 4.7621131789315
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   17000   -13874.602   -13874.602   -14017.491   -14017.491    276.42946    276.42946    47846.294    47846.294    565.72002    565.72002 
   18000    -13874.19    -13874.19   -14015.531   -14015.531    273.43374    273.43374     47844.76     47844.76    788.96861    788.96861 
Loop time of 17.1264 on 1 procs for 1000 steps with 4000 atoms

Performance: 5.045 ns/day, 4.757 hours/ns, 58.389 timesteps/s
68.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 16.686     | 16.686     | 16.686     |   0.0 | 97.43
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.072465   | 0.072465   | 0.072465   |   0.0 |  0.42
Output  | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 |   0.0 |  0.00
Modify  | 0.34707    | 0.34707    | 0.34707    |   0.0 |  2.03
Other   |            | 0.02101    |            |       |  0.12

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8195 ave 8195 max 8195 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:  624132 ave 624132 max 624132 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 624132
Ave neighs/atom = 156.033
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 273.242545666992, Press = -3.91887297799496
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   18000    -13874.19    -13874.19   -14015.531   -14015.531    273.43374    273.43374     47844.76     47844.76    788.96861    788.96861 
   19000   -13870.354   -13870.354   -14011.705   -14011.705    273.45199    273.45199    47946.507    47946.507    -1675.519    -1675.519 
Loop time of 17.3951 on 1 procs for 1000 steps with 4000 atoms

Performance: 4.967 ns/day, 4.832 hours/ns, 57.487 timesteps/s
66.5% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 17.078     | 17.078     | 17.078     |   0.0 | 98.18
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.072042   | 0.072042   | 0.072042   |   0.0 |  0.41
Output  | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 |   0.0 |  0.00
Modify  | 0.22441    | 0.22441    | 0.22441    |   0.0 |  1.29
Other   |            | 0.02092    |            |       |  0.12

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8195 ave 8195 max 8195 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:  624180 ave 624180 max 624180 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 624180
Ave neighs/atom = 156.045
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 273.245015273361, Press = 0.508394207745735
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   19000   -13870.354   -13870.354   -14011.705   -14011.705    273.45199    273.45199    47946.507    47946.507    -1675.519    -1675.519 
   20000    -13877.43    -13877.43   -14018.429   -14018.429    272.77319    272.77319    47840.221    47840.221    596.94856    596.94856 
Loop time of 19.0585 on 1 procs for 1000 steps with 4000 atoms

Performance: 4.533 ns/day, 5.294 hours/ns, 52.470 timesteps/s
61.1% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 18.619     | 18.619     | 18.619     |   0.0 | 97.70
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.13311    | 0.13311    | 0.13311    |   0.0 |  0.70
Output  | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 |   0.0 |  0.00
Modify  | 0.28503    | 0.28503    | 0.28503    |   0.0 |  1.50
Other   |            | 0.02098    |            |       |  0.11

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8195 ave 8195 max 8195 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:  621464 ave 621464 max 621464 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 621464
Ave neighs/atom = 155.366
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 273.259188944066, Press = 2.07584110288297
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   20000    -13877.43    -13877.43   -14018.429   -14018.429    272.77319    272.77319    47840.221    47840.221    596.94856    596.94856 
   21000   -13871.558   -13871.558    -14011.81    -14011.81    271.32637    271.32637    47865.596    47865.596    585.30515    585.30515 
Loop time of 15.5481 on 1 procs for 1000 steps with 4000 atoms

Performance: 5.557 ns/day, 4.319 hours/ns, 64.317 timesteps/s
73.8% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 15.272     | 15.272     | 15.272     |   0.0 | 98.22
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.071745   | 0.071745   | 0.071745   |   0.0 |  0.46
Output  | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 |   0.0 |  0.00
Modify  | 0.18369    | 0.18369    | 0.18369    |   0.0 |  1.18
Other   |            | 0.02094    |            |       |  0.13

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8195 ave 8195 max 8195 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:  624202 ave 624202 max 624202 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 624202
Ave neighs/atom = 156.05
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 273.217291176508, Press = -1.83402610207169
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   21000   -13871.558   -13871.558    -14011.81    -14011.81    271.32637    271.32637    47865.596    47865.596    585.30515    585.30515 
   22000    -13874.75    -13874.75   -14014.086   -14014.086    269.55579    269.55579    47897.767    47897.767   -528.40883   -528.40883 
Loop time of 15.931 on 1 procs for 1000 steps with 4000 atoms

Performance: 5.423 ns/day, 4.425 hours/ns, 62.771 timesteps/s
72.6% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 15.614     | 15.614     | 15.614     |   0.0 | 98.01
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.09221    | 0.09221    | 0.09221    |   0.0 |  0.58
Output  | 4.5061e-05 | 4.5061e-05 | 4.5061e-05 |   0.0 |  0.00
Modify  | 0.20372    | 0.20372    | 0.20372    |   0.0 |  1.28
Other   |            | 0.02097    |            |       |  0.13

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8195 ave 8195 max 8195 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:  623464 ave 623464 max 623464 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 623464
Ave neighs/atom = 155.866
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 273.174074864307, Press = 0.810812935567476
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   22000    -13874.75    -13874.75   -14014.086   -14014.086    269.55579    269.55579    47897.767    47897.767   -528.40883   -528.40883 
   23000    -13869.32    -13869.32   -14014.966   -14014.966    281.76174    281.76174    47844.767    47844.767    947.05067    947.05067 
Loop time of 17.9516 on 1 procs for 1000 steps with 4000 atoms

Performance: 4.813 ns/day, 4.987 hours/ns, 55.705 timesteps/s
64.2% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 17.613     | 17.613     | 17.613     |   0.0 | 98.11
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.072227   | 0.072227   | 0.072227   |   0.0 |  0.40
Output  | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 |   0.0 |  0.00
Modify  | 0.24558    | 0.24558    | 0.24558    |   0.0 |  1.37
Other   |            | 0.02077    |            |       |  0.12

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8195 ave 8195 max 8195 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:  622718 ave 622718 max 622718 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 622718
Ave neighs/atom = 155.679
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 273.225872391704, Press = 0.463651672536606
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   23000    -13869.32    -13869.32   -14014.966   -14014.966    281.76174    281.76174    47844.767    47844.767    947.05067    947.05067 
   24000   -13874.973   -13874.973   -14013.951   -14013.951    268.86168    268.86168    47930.664    47930.664   -1480.0595   -1480.0595 
Loop time of 18.8541 on 1 procs for 1000 steps with 4000 atoms

Performance: 4.583 ns/day, 5.237 hours/ns, 53.039 timesteps/s
61.2% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 18.374     | 18.374     | 18.374     |   0.0 | 97.45
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.09227    | 0.09227    | 0.09227    |   0.0 |  0.49
Output  | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 |   0.0 |  0.00
Modify  | 0.32719    | 0.32719    | 0.32719    |   0.0 |  1.74
Other   |            | 0.06088    |            |       |  0.32

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8195 ave 8195 max 8195 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:  624250 ave 624250 max 624250 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 624250
Ave neighs/atom = 156.062
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 273.259599316521, Press = -2.63119275854375
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   24000   -13874.973   -13874.973   -14013.951   -14013.951    268.86168    268.86168    47930.664    47930.664   -1480.0595   -1480.0595 
   25000   -13870.189   -13870.189   -14011.334   -14011.334    273.05279    273.05279    47887.473    47887.473    108.77049    108.77049 
Loop time of 16.7786 on 1 procs for 1000 steps with 4000 atoms

Performance: 5.149 ns/day, 4.661 hours/ns, 59.600 timesteps/s
67.8% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 16.482     | 16.482     | 16.482     |   0.0 | 98.23
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.071799   | 0.071799   | 0.071799   |   0.0 |  0.43
Output  | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 |   0.0 |  0.00
Modify  | 0.18468    | 0.18468    | 0.18468    |   0.0 |  1.10
Other   |            | 0.04058    |            |       |  0.24

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8195 ave 8195 max 8195 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:  621758 ave 621758 max 621758 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 621758
Ave neighs/atom = 155.44
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 273.316777193136, Press = 2.72470971150024
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   25000   -13870.189   -13870.189   -14011.334   -14011.334    273.05279    273.05279    47887.473    47887.473    108.77049    108.77049 
   26000   -13875.966   -13875.966    -14016.97    -14016.97    272.78185    272.78185    47821.544    47821.544    1342.3425    1342.3425 
Loop time of 18.7878 on 1 procs for 1000 steps with 4000 atoms

Performance: 4.599 ns/day, 5.219 hours/ns, 53.226 timesteps/s
61.5% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 18.429     | 18.429     | 18.429     |   0.0 | 98.09
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.052244   | 0.052244   | 0.052244   |   0.0 |  0.28
Output  | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 |   0.0 |  0.00
Modify  | 0.28575    | 0.28575    | 0.28575    |   0.0 |  1.52
Other   |            | 0.02119    |            |       |  0.11

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8195 ave 8195 max 8195 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:  622980 ave 622980 max 622980 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 622980
Ave neighs/atom = 155.745
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 273.370399783428, Press = -0.953109828812462
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   26000   -13875.966   -13875.966    -14016.97    -14016.97    272.78185    272.78185    47821.544    47821.544    1342.3425    1342.3425 
   27000   -13870.815   -13870.815   -14011.317   -14011.317    271.81151    271.81151    47934.126    47934.126   -1301.0911   -1301.0911 
Loop time of 15.2052 on 1 procs for 1000 steps with 4000 atoms

Performance: 5.682 ns/day, 4.224 hours/ns, 65.767 timesteps/s
76.5% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 14.928     | 14.928     | 14.928     |   0.0 | 98.17
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.072313   | 0.072313   | 0.072313   |   0.0 |  0.48
Output  | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 |   0.0 |  0.00
Modify  | 0.18401    | 0.18401    | 0.18401    |   0.0 |  1.21
Other   |            | 0.0213     |            |       |  0.14

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8195 ave 8195 max 8195 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:  624764 ave 624764 max 624764 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 624764
Ave neighs/atom = 156.191
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 273.38522056503, Press = -0.645747803814996
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   27000   -13870.815   -13870.815   -14011.317   -14011.317    271.81151    271.81151    47934.126    47934.126   -1301.0911   -1301.0911 
   28000   -13873.469   -13873.469   -14017.405   -14017.405    278.45373    278.45373     47860.87     47860.87    291.14281    291.14281 
Loop time of 13.8049 on 1 procs for 1000 steps with 4000 atoms

Performance: 6.259 ns/day, 3.835 hours/ns, 72.438 timesteps/s
83.2% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 13.509     | 13.509     | 13.509     |   0.0 | 97.86
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.072116   | 0.072116   | 0.072116   |   0.0 |  0.52
Output  | 3.2187e-05 | 3.2187e-05 | 3.2187e-05 |   0.0 |  0.00
Modify  | 0.20302    | 0.20302    | 0.20302    |   0.0 |  1.47
Other   |            | 0.0208     |            |       |  0.15

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8195 ave 8195 max 8195 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:  621740 ave 621740 max 621740 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 621740
Ave neighs/atom = 155.435
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 273.360305741393, Press = 2.05260567825839
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   28000   -13873.469   -13873.469   -14017.405   -14017.405    278.45373    278.45373     47860.87     47860.87    291.14281    291.14281 
   29000   -13871.662   -13871.662    -14013.32    -14013.32     274.0478     274.0478     47858.87     47858.87    655.39715    655.39715 
Loop time of 12.9459 on 1 procs for 1000 steps with 4000 atoms

Performance: 6.674 ns/day, 3.596 hours/ns, 77.245 timesteps/s
89.4% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 12.629     | 12.629     | 12.629     |   0.0 | 97.55
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.072425   | 0.072425   | 0.072425   |   0.0 |  0.56
Output  | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 |   0.0 |  0.00
Modify  | 0.22358    | 0.22358    | 0.22358    |   0.0 |  1.73
Other   |            | 0.02087    |            |       |  0.16

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8195 ave 8195 max 8195 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:  623566 ave 623566 max 623566 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 623566
Ave neighs/atom = 155.892
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 273.360185995854, Press = -1.03520513535598
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   29000   -13871.662   -13871.662    -14013.32    -14013.32     274.0478     274.0478     47858.87     47858.87    655.39715    655.39715 
   30000   -13870.603   -13870.603   -14012.254   -14012.254    274.03439    274.03439    47904.095    47904.095   -477.08001   -477.08001 
Loop time of 14.7662 on 1 procs for 1000 steps with 4000 atoms

Performance: 5.851 ns/day, 4.102 hours/ns, 67.722 timesteps/s
78.3% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 14.449     | 14.449     | 14.449     |   0.0 | 97.85
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.052835   | 0.052835   | 0.052835   |   0.0 |  0.36
Output  | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 |   0.0 |  0.00
Modify  | 0.20336    | 0.20336    | 0.20336    |   0.0 |  1.38
Other   |            | 0.06083    |            |       |  0.41

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8195 ave 8195 max 8195 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:  623300 ave 623300 max 623300 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 623300
Ave neighs/atom = 155.825
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
jump SELF break

# Write final averaged volume to file if temperature and volume have converged; otherwise wirte a
# flag to indicate non-convergence.
variable      myStep equal step
if "${myStep} < 2000000" then "print '${V}'  file output/vol_T273.15.out"  else  "print 'not_converged'  file output/vol_T273.15.out"
print '${V}'  file output/vol_T273.15.out
47876.5259155602

print "LAMMPS calculation completed"
LAMMPS calculation completed
quit 0