# 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 3.615034341812134*${_u_distance}
variable latticeconst_converted equal 3.615034341812134*1
lattice       fcc  ${latticeconst_converted}
lattice       fcc  3.61503434181213
Lattice spacing in x,y,z = 3.61503 3.61503 3.61503
region        simbox  block 0 10 0 10 0 10 units lattice
create_box    1 simbox
Created orthogonal box = (0 0 0) to (36.1503 36.1503 36.1503)
  1 by 1 by 1 MPI processor grid
create_atoms  1 box
Created 4000 atoms
  create_atoms CPU = 0.000486851 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_HoytGarvinWebb_2003_PbCu__MO_119135752160_005
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 47242.9797473736    
variable      V0_metal equal ${V0}/(${_u_distance}*${_u_distance}*${_u_distance})
variable      V0_metal equal 47242.9797473736/(${_u_distance}*${_u_distance}*${_u_distance})
variable      V0_metal equal 47242.9797473736/(1*${_u_distance}*${_u_distance})
variable      V0_metal equal 47242.9797473736/(1*1*${_u_distance})
variable      V0_metal equal 47242.9797473736/(1*1*1)
variable      V0_metal_times1000 equal ${V0_metal}*1000
variable      V0_metal_times1000 equal 47242.9797473736*1000

print "Initial system volume: ${V0_metal} Angstroms^3"
Initial system volume: 47242.9797473736 Angstroms^3

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

variable temp_converted equal 333.15*${_u_temperature}
variable temp_converted equal 333.15*1
variable Tdamp_converted equal 0.1*${_u_time}
variable Tdamp_converted equal 0.1*1
variable press_converted equal 0.0*${_u_pressure}
variable press_converted equal 0.0*1
variable Pdamp_converted equal 1*${_u_time}
variable Pdamp_converted equal 1*1

# create initial velocities consistent with the chosen temperature
velocity      all create ${temp_converted} 17 mom yes rot yes
velocity      all create 333.15 17 mom yes rot yes

# set NPT ensemble for all atoms
fix           ensemble all npt temp ${temp_converted} ${temp_converted} ${Tdamp_converted}               iso ${press_converted} ${press_converted} ${Pdamp_converted}
fix           ensemble all npt temp 333.15 ${temp_converted} ${Tdamp_converted}               iso ${press_converted} ${press_converted} ${Pdamp_converted}
fix           ensemble all npt temp 333.15 333.15 ${Tdamp_converted}               iso ${press_converted} ${press_converted} ${Pdamp_converted}
fix           ensemble all npt temp 333.15 333.15 0.1               iso ${press_converted} ${press_converted} ${Pdamp_converted}
fix           ensemble all npt temp 333.15 333.15 0.1               iso 0 ${press_converted} ${Pdamp_converted}
fix           ensemble all npt temp 333.15 333.15 0.1               iso 0 0 ${Pdamp_converted}
fix           ensemble all npt temp 333.15 333.15 0.1               iso 0 0 1

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

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

# set error bounds for temperature and pressure in original metal units (K and bar)
variable      T_low equal  "333.15 - 0.2"
variable      T_up  equal  "333.15 + 0.2"
variable      P_low equal  "0.0 - 0.2"
variable      P_up  equal  "0.0 + 0.2"

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

# Run a simulation for at most 2000*1000 timesteps. At each 1000th time step, check
# whether the temperature and pressure have converged. If yes, break.
label top
variable a loop 2000
run 1000
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 7.77721
  ghost atom cutoff = 7.77721
  binsize = 3.8886, bins = 10 10 10
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 7.77721
      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   -13988.003   -13988.003   -14160.212   -14160.212       333.15       333.15     47242.98     47242.98    3893.4323    3893.4323 
    1000   -13799.354   -13799.354   -13979.728   -13979.728    348.94427    348.94427    48007.621    48007.621    846.36942    846.36942 
Loop time of 17.2453 on 1 procs for 1000 steps with 4000 atoms

Performance: 5.010 ns/day, 4.790 hours/ns, 57.987 timesteps/s
72.5% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 16.97      | 16.97      | 16.97      |   0.0 | 98.41
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.054413   | 0.054413   | 0.054413   |   0.0 |  0.32
Output  | 4.5061e-05 | 4.5061e-05 | 4.5061e-05 |   0.0 |  0.00
Modify  | 0.19924    | 0.19924    | 0.19924    |   0.0 |  1.16
Other   |            | 0.02116    |            |       |  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:  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   -13799.354   -13799.354   -13979.728   -13979.728    348.94427    348.94427    48007.621    48007.621    846.36942    846.36942 
    2000   -13816.132   -13816.132   -13987.139   -13987.139    330.82463    330.82463    48003.828    48003.828      24.5768      24.5768 
Loop time of 23.2613 on 1 procs for 1000 steps with 4000 atoms

Performance: 3.714 ns/day, 6.461 hours/ns, 42.990 timesteps/s
53.9% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 22.805     | 22.805     | 22.805     |   0.0 | 98.04
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.092708   | 0.092708   | 0.092708   |   0.0 |  0.40
Output  | 4.4107e-05 | 4.4107e-05 | 4.4107e-05 |   0.0 |  0.00
Modify  | 0.30182    | 0.30182    | 0.30182    |   0.0 |  1.30
Other   |            | 0.0614     |            |       |  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:  660834 ave 660834 max 660834 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 660834
Ave neighs/atom = 165.208
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   -13816.132   -13816.132   -13987.139   -13987.139    330.82463    330.82463    48003.828    48003.828      24.5768      24.5768 
    3000   -13804.898   -13804.898       -13980       -13980    338.74788    338.74788    48016.762    48016.762     439.2014     439.2014 
Loop time of 23.0785 on 1 procs for 1000 steps with 4000 atoms

Performance: 3.744 ns/day, 6.411 hours/ns, 43.330 timesteps/s
54.4% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 22.664     | 22.664     | 22.664     |   0.0 | 98.21
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.092194   | 0.092194   | 0.092194   |   0.0 |  0.40
Output  | 4.3869e-05 | 4.3869e-05 | 4.3869e-05 |   0.0 |  0.00
Modify  | 0.26079    | 0.26079    | 0.26079    |   0.0 |  1.13
Other   |            | 0.0612     |            |       |  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:  661774 ave 661774 max 661774 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 661774
Ave neighs/atom = 165.444
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 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   -13804.898   -13804.898       -13980       -13980    338.74788    338.74788    48016.762    48016.762     439.2014     439.2014 
    4000    -13816.28    -13816.28   -13985.022   -13985.022    326.44178    326.44178    48003.395    48003.395    168.28008    168.28008 
Loop time of 23.2624 on 1 procs for 1000 steps with 4000 atoms

Performance: 3.714 ns/day, 6.462 hours/ns, 42.988 timesteps/s
53.9% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 22.889     | 22.889     | 22.889     |   0.0 | 98.39
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.11234    | 0.11234    | 0.11234    |   0.0 |  0.48
Output  | 3.6001e-05 | 3.6001e-05 | 3.6001e-05 |   0.0 |  0.00
Modify  | 0.24031    | 0.24031    | 0.24031    |   0.0 |  1.03
Other   |            | 0.021      |            |       |  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:  660702 ave 660702 max 660702 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 660702
Ave neighs/atom = 165.175
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    -13816.28    -13816.28   -13985.022   -13985.022    326.44178    326.44178    48003.395    48003.395    168.28008    168.28008 
    5000   -13804.845   -13804.845   -13981.034   -13981.034    340.84871    340.84871    48064.721    48064.721   -967.37789   -967.37789 
Loop time of 23.3442 on 1 procs for 1000 steps with 4000 atoms

Performance: 3.701 ns/day, 6.485 hours/ns, 42.837 timesteps/s
54.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 22.977     | 22.977     | 22.977     |   0.0 | 98.43
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.066262   | 0.066262   | 0.066262   |   0.0 |  0.28
Output  | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 |   0.0 |  0.00
Modify  | 0.28015    | 0.28015    | 0.28015    |   0.0 |  1.20
Other   |            | 0.021      |            |       |  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:  660888 ave 660888 max 660888 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 660888
Ave neighs/atom = 165.222
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 = 336.478507011616, Press = 158.638412732975
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   -13804.845   -13804.845   -13981.034   -13981.034    340.84871    340.84871    48064.721    48064.721   -967.37789   -967.37789 
    6000   -13814.167   -13814.167    -13985.74    -13985.74    331.92091    331.92091    48096.445    48096.445   -2441.5089   -2441.5089 
Loop time of 21.1147 on 1 procs for 1000 steps with 4000 atoms

Performance: 4.092 ns/day, 5.865 hours/ns, 47.360 timesteps/s
59.5% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 20.725     | 20.725     | 20.725     |   0.0 | 98.15
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.062108   | 0.062108   | 0.062108   |   0.0 |  0.29
Output  | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 |   0.0 |  0.00
Modify  | 0.30637    | 0.30637    | 0.30637    |   0.0 |  1.45
Other   |            | 0.02109    |            |       |  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:  660130 ave 660130 max 660130 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 660130
Ave neighs/atom = 165.032
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 333.482589643275, Press = -11.4944125495909
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   -13814.167   -13814.167    -13985.74    -13985.74    331.92091    331.92091    48096.445    48096.445   -2441.5089   -2441.5089 
    7000   -13806.524   -13806.524   -13978.782   -13978.782    333.24566    333.24566    48084.259    48084.259   -1371.5219   -1371.5219 
Loop time of 24.0763 on 1 procs for 1000 steps with 4000 atoms

Performance: 3.589 ns/day, 6.688 hours/ns, 41.535 timesteps/s
52.3% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 23.626     | 23.626     | 23.626     |   0.0 | 98.13
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.072508   | 0.072508   | 0.072508   |   0.0 |  0.30
Output  | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 |   0.0 |  0.00
Modify  | 0.31638    | 0.31638    | 0.31638    |   0.0 |  1.31
Other   |            | 0.06136    |            |       |  0.25

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:  659206 ave 659206 max 659206 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 659206
Ave neighs/atom = 164.802
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 333.405898895044, Press = -26.9186465691908
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   -13806.524   -13806.524   -13978.782   -13978.782    333.24566    333.24566    48084.259    48084.259   -1371.5219   -1371.5219 
    8000   -13808.756   -13808.756   -13981.437   -13981.437    334.06272    334.06272    48037.878    48037.878   -379.82464   -379.82464 
Loop time of 20.976 on 1 procs for 1000 steps with 4000 atoms

Performance: 4.119 ns/day, 5.827 hours/ns, 47.674 timesteps/s
60.2% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 20.515     | 20.515     | 20.515     |   0.0 | 97.80
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.094074   | 0.094074   | 0.094074   |   0.0 |  0.45
Output  | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 |   0.0 |  0.00
Modify  | 0.34545    | 0.34545    | 0.34545    |   0.0 |  1.65
Other   |            | 0.02104    |            |       |  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:  659774 ave 659774 max 659774 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 659774
Ave neighs/atom = 164.944
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 333.123479178015, Press = -8.41945521968388
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   -13808.756   -13808.756   -13981.437   -13981.437    334.06272    334.06272    48037.878    48037.878   -379.82464   -379.82464 
    9000   -13806.153   -13806.153   -13980.125   -13980.125     336.5604     336.5604    48034.488    48034.488   -154.30272   -154.30272 
Loop time of 21.9246 on 1 procs for 1000 steps with 4000 atoms

Performance: 3.941 ns/day, 6.090 hours/ns, 45.611 timesteps/s
57.7% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 21.469     | 21.469     | 21.469     |   0.0 | 97.92
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.072746   | 0.072746   | 0.072746   |   0.0 |  0.33
Output  | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 |   0.0 |  0.00
Modify  | 0.3413     | 0.3413     | 0.3413     |   0.0 |  1.56
Other   |            | 0.0413     |            |       |  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:  660584 ave 660584 max 660584 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 660584
Ave neighs/atom = 165.146
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 333.476852793389, Press = -6.5164050936833
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   -13806.153   -13806.153   -13980.125   -13980.125     336.5604     336.5604    48034.488    48034.488   -154.30272   -154.30272 
   10000   -13809.809   -13809.809   -13981.922   -13981.922    332.96536    332.96536    48000.404    48000.404    596.11841    596.11841 
Loop time of 21.0367 on 1 procs for 1000 steps with 4000 atoms

Performance: 4.107 ns/day, 5.844 hours/ns, 47.536 timesteps/s
60.3% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 20.606     | 20.606     | 20.606     |   0.0 | 97.95
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.052782   | 0.052782   | 0.052782   |   0.0 |  0.25
Output  | 5.0068e-05 | 5.0068e-05 | 5.0068e-05 |   0.0 |  0.00
Modify  | 0.35669    | 0.35669    | 0.35669    |   0.0 |  1.70
Other   |            | 0.0213     |            |       |  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:  660506 ave 660506 max 660506 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 660506
Ave neighs/atom = 165.126
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 333.529468249051, Press = -2.39081248591204
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   -13809.809   -13809.809   -13981.922   -13981.922    332.96536    332.96536    48000.404    48000.404    596.11841    596.11841 
   11000   -13809.727   -13809.727   -13983.145   -13983.145    335.48857    335.48857    47988.047    47988.047    919.05714    919.05714 
Loop time of 20.7245 on 1 procs for 1000 steps with 4000 atoms

Performance: 4.169 ns/day, 5.757 hours/ns, 48.252 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    | 20.282     | 20.282     | 20.282     |   0.0 | 97.87
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.092479   | 0.092479   | 0.092479   |   0.0 |  0.45
Output  | 2.718e-05  | 2.718e-05  | 2.718e-05  |   0.0 |  0.00
Modify  | 0.3283     | 0.3283     | 0.3283     |   0.0 |  1.58
Other   |            | 0.0213     |            |       |  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:  661380 ave 661380 max 661380 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 661380
Ave neighs/atom = 165.345
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 333.420035793233, Press = 1.67694703424122
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   -13809.727   -13809.727   -13983.145   -13983.145    335.48857    335.48857    47988.047    47988.047    919.05714    919.05714 
   12000    -13810.77    -13810.77   -13983.438   -13983.438    334.03724    334.03724     47954.99     47954.99    1695.0879    1695.0879 
Loop time of 20.343 on 1 procs for 1000 steps with 4000 atoms

Performance: 4.247 ns/day, 5.651 hours/ns, 49.157 timesteps/s
62.1% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 19.933     | 19.933     | 19.933     |   0.0 | 97.98
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.1024     | 0.1024     | 0.1024     |   0.0 |  0.50
Output  | 3.4809e-05 | 3.4809e-05 | 3.4809e-05 |   0.0 |  0.00
Modify  | 0.28664    | 0.28664    | 0.28664    |   0.0 |  1.41
Other   |            | 0.02127    |            |       |  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:  661902 ave 661902 max 661902 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 661902
Ave neighs/atom = 165.476
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 333.674688168892, Press = 6.19053335546796
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    -13810.77    -13810.77   -13983.438   -13983.438    334.03724    334.03724     47954.99     47954.99    1695.0879    1695.0879 
   13000   -13806.578   -13806.578   -13980.502   -13980.502    336.46875    336.46875    47981.763    47981.763    1294.4501    1294.4501 
Loop time of 21.859 on 1 procs for 1000 steps with 4000 atoms

Performance: 3.953 ns/day, 6.072 hours/ns, 45.748 timesteps/s
57.5% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 21.419     | 21.419     | 21.419     |   0.0 | 97.99
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.1426     | 0.1426     | 0.1426     |   0.0 |  0.65
Output  | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 |   0.0 |  0.00
Modify  | 0.27595    | 0.27595    | 0.27595    |   0.0 |  1.26
Other   |            | 0.02096    |            |       |  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:  662824 ave 662824 max 662824 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 662824
Ave neighs/atom = 165.706
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 333.556850293706, Press = 10.4104742467885
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   -13806.578   -13806.578   -13980.502   -13980.502    336.46875    336.46875    47981.763    47981.763    1294.4501    1294.4501 
   14000   -13807.829   -13807.829    -13979.33    -13979.33    331.78129    331.78129    48024.471    48024.471    127.68338    127.68338 
Loop time of 20.8392 on 1 procs for 1000 steps with 4000 atoms

Performance: 4.146 ns/day, 5.789 hours/ns, 47.987 timesteps/s
60.3% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 20.389     | 20.389     | 20.389     |   0.0 | 97.84
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.072609   | 0.072609   | 0.072609   |   0.0 |  0.35
Output  | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 |   0.0 |  0.00
Modify  | 0.33588    | 0.33588    | 0.33588    |   0.0 |  1.61
Other   |            | 0.04121    |            |       |  0.20

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:  661706 ave 661706 max 661706 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 661706
Ave neighs/atom = 165.427
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 333.734300934761, Press = 5.92473642356154
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   -13807.829   -13807.829    -13979.33    -13979.33    331.78129    331.78129    48024.471    48024.471    127.68338    127.68338 
   15000   -13809.072   -13809.072   -13981.606   -13981.606    333.77825    333.77825    48046.302    48046.302    -577.6029    -577.6029 
Loop time of 21.6294 on 1 procs for 1000 steps with 4000 atoms

Performance: 3.995 ns/day, 6.008 hours/ns, 46.233 timesteps/s
58.6% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 21.269     | 21.269     | 21.269     |   0.0 | 98.33
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.072504   | 0.072504   | 0.072504   |   0.0 |  0.34
Output  | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 |   0.0 |  0.00
Modify  | 0.24685    | 0.24685    | 0.24685    |   0.0 |  1.14
Other   |            | 0.04122    |            |       |  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:  660092 ave 660092 max 660092 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 660092
Ave neighs/atom = 165.023
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 333.732017084461, Press = 2.7682930835662
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   -13809.072   -13809.072   -13981.606   -13981.606    333.77825    333.77825    48046.302    48046.302    -577.6029    -577.6029 
   16000   -13808.123   -13808.123   -13983.495   -13983.495    339.26806    339.26806    48073.859    48073.859   -1507.8305   -1507.8305 
Loop time of 21.8164 on 1 procs for 1000 steps with 4000 atoms

Performance: 3.960 ns/day, 6.060 hours/ns, 45.837 timesteps/s
58.2% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 21.415     | 21.415     | 21.415     |   0.0 | 98.16
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.073005   | 0.073005   | 0.073005   |   0.0 |  0.33
Output  | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 |   0.0 |  0.00
Modify  | 0.30712    | 0.30712    | 0.30712    |   0.0 |  1.41
Other   |            | 0.02119    |            |       |  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:  660694 ave 660694 max 660694 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 660694
Ave neighs/atom = 165.173
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 333.896479739229, Press = -0.261725028485297
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   -13808.123   -13808.123   -13983.495   -13983.495    339.26806    339.26806    48073.859    48073.859   -1507.8305   -1507.8305 
   17000   -13807.619   -13807.619   -13984.893   -13984.893    342.94717    342.94717    48072.493    48072.493   -1568.9064   -1568.9064 
Loop time of 19.5811 on 1 procs for 1000 steps with 4000 atoms

Performance: 4.412 ns/day, 5.439 hours/ns, 51.070 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    | 19.146     | 19.146     | 19.146     |   0.0 | 97.78
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.092663   | 0.092663   | 0.092663   |   0.0 |  0.47
Output  | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 |   0.0 |  0.00
Modify  | 0.3015     | 0.3015     | 0.3015     |   0.0 |  1.54
Other   |            | 0.04046    |            |       |  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:  659832 ave 659832 max 659832 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 659832
Ave neighs/atom = 164.958
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 333.837565478886, Press = -3.09801574296429
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   -13807.619   -13807.619   -13984.893   -13984.893    342.94717    342.94717    48072.493    48072.493   -1568.9064   -1568.9064 
   18000   -13808.355   -13808.355   -13979.326   -13979.326    330.75549    330.75549    48059.564    48059.564   -774.57536   -774.57536 
Loop time of 18.0351 on 1 procs for 1000 steps with 4000 atoms

Performance: 4.791 ns/day, 5.010 hours/ns, 55.448 timesteps/s
69.9% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 17.716     | 17.716     | 17.716     |   0.0 | 98.23
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.072345   | 0.072345   | 0.072345   |   0.0 |  0.40
Output  | 5.6982e-05 | 5.6982e-05 | 5.6982e-05 |   0.0 |  0.00
Modify  | 0.22586    | 0.22586    | 0.22586    |   0.0 |  1.25
Other   |            | 0.0211     |            |       |  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:  659874 ave 659874 max 659874 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 659874
Ave neighs/atom = 164.969
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 = 333.723139833556, Press = -4.71681468124226
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   -13808.355   -13808.355   -13979.326   -13979.326    330.75549    330.75549    48059.564    48059.564   -774.57536   -774.57536 
   19000    -13811.63    -13811.63   -13980.965   -13980.965    327.59082    327.59082    48013.681    48013.681    281.85799    281.85799 
Loop time of 19.4455 on 1 procs for 1000 steps with 4000 atoms

Performance: 4.443 ns/day, 5.402 hours/ns, 51.426 timesteps/s
64.7% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 19.026     | 19.026     | 19.026     |   0.0 | 97.84
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.072377   | 0.072377   | 0.072377   |   0.0 |  0.37
Output  | 3.314e-05  | 3.314e-05  | 3.314e-05  |   0.0 |  0.00
Modify  | 0.32601    | 0.32601    | 0.32601    |   0.0 |  1.68
Other   |            | 0.02099    |            |       |  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:  659992 ave 659992 max 659992 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 659992
Ave neighs/atom = 164.998
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 333.610963982927, Press = -1.9267811959423
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    -13811.63    -13811.63   -13980.965   -13980.965    327.59082    327.59082    48013.681    48013.681    281.85799    281.85799 
   20000   -13811.213   -13811.213   -13983.399   -13983.399    333.10704    333.10704    48010.996    48010.996    200.74412    200.74412 
Loop time of 18.3579 on 1 procs for 1000 steps with 4000 atoms

Performance: 4.706 ns/day, 5.099 hours/ns, 54.472 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    | 18.07      | 18.07      | 18.07      |   0.0 | 98.43
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.092125   | 0.092125   | 0.092125   |   0.0 |  0.50
Output  | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 |   0.0 |  0.00
Modify  | 0.16468    | 0.16468    | 0.16468    |   0.0 |  0.90
Other   |            | 0.03078    |            |       |  0.17

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:  660832 ave 660832 max 660832 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 660832
Ave neighs/atom = 165.208
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 333.465978922579, Press = -0.333284657586839
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   -13811.213   -13811.213   -13983.399   -13983.399    333.10704    333.10704    48010.996    48010.996    200.74412    200.74412 
   21000   -13812.511   -13812.511   -13984.216   -13984.216    332.17615    332.17615    47984.254    47984.254    831.16196    831.16196 
Loop time of 20.0633 on 1 procs for 1000 steps with 4000 atoms

Performance: 4.306 ns/day, 5.573 hours/ns, 49.842 timesteps/s
62.8% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 19.623     | 19.623     | 19.623     |   0.0 | 97.80
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.13296    | 0.13296    | 0.13296    |   0.0 |  0.66
Output  | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 |   0.0 |  0.00
Modify  | 0.28636    | 0.28636    | 0.28636    |   0.0 |  1.43
Other   |            | 0.02136    |            |       |  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:  661242 ave 661242 max 661242 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 661242
Ave neighs/atom = 165.31
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 333.4084183253, Press = 0.543561987012732
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   -13812.511   -13812.511   -13984.216   -13984.216    332.17615    332.17615    47984.254    47984.254    831.16196    831.16196 
   22000    -13810.31    -13810.31   -13980.625   -13980.625    329.48474    329.48474     47981.27     47981.27    1271.3882    1271.3882 
Loop time of 19.5439 on 1 procs for 1000 steps with 4000 atoms

Performance: 4.421 ns/day, 5.429 hours/ns, 51.167 timesteps/s
64.8% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 19.163     | 19.163     | 19.163     |   0.0 | 98.05
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.15289    | 0.15289    | 0.15289    |   0.0 |  0.78
Output  | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 |   0.0 |  0.00
Modify  | 0.20641    | 0.20641    | 0.20641    |   0.0 |  1.06
Other   |            | 0.0212     |            |       |  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:  662360 ave 662360 max 662360 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 662360
Ave neighs/atom = 165.59
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 333.273402388702, Press = 1.51101587129456
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    -13810.31    -13810.31   -13980.625   -13980.625    329.48474    329.48474     47981.27     47981.27    1271.3882    1271.3882 
   23000   -13812.167   -13812.167   -13983.696   -13983.696    331.83469    331.83469    47936.444    47936.444    2205.9192    2205.9192 
Loop time of 18.7338 on 1 procs for 1000 steps with 4000 atoms

Performance: 4.612 ns/day, 5.204 hours/ns, 53.379 timesteps/s
67.9% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 18.333     | 18.333     | 18.333     |   0.0 | 97.86
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.092823   | 0.092823   | 0.092823   |   0.0 |  0.50
Output  | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 |   0.0 |  0.00
Modify  | 0.2869     | 0.2869     | 0.2869     |   0.0 |  1.53
Other   |            | 0.02125    |            |       |  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:  661674 ave 661674 max 661674 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 661674
Ave neighs/atom = 165.418
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 333.249606844955, Press = 5.11344039999846
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   -13812.167   -13812.167   -13983.696   -13983.696    331.83469    331.83469    47936.444    47936.444    2205.9192    2205.9192 
   24000   -13802.816   -13802.816   -13975.742   -13975.742     334.5368     334.5368    48018.296    48018.296    776.92015    776.92015 
Loop time of 19.274 on 1 procs for 1000 steps with 4000 atoms

Performance: 4.483 ns/day, 5.354 hours/ns, 51.883 timesteps/s
65.3% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 18.848     | 18.848     | 18.848     |   0.0 | 97.79
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.12013    | 0.12013    | 0.12013    |   0.0 |  0.62
Output  | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 |   0.0 |  0.00
Modify  | 0.26517    | 0.26517    | 0.26517    |   0.0 |  1.38
Other   |            | 0.04115    |            |       |  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:  662620 ave 662620 max 662620 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 662620
Ave neighs/atom = 165.655
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 333.292225020157, Press = 4.17736513334075
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   -13802.816   -13802.816   -13975.742   -13975.742     334.5368     334.5368    48018.296    48018.296    776.92015    776.92015 
   25000   -13810.343   -13810.343   -13983.903   -13983.903    335.76229    335.76229    48024.789    48024.789   -241.38818   -241.38818 
Loop time of 19.5896 on 1 procs for 1000 steps with 4000 atoms

Performance: 4.411 ns/day, 5.442 hours/ns, 51.047 timesteps/s
64.7% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 19.189     | 19.189     | 19.189     |   0.0 | 97.96
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.072932   | 0.072932   | 0.072932   |   0.0 |  0.37
Output  | 3.314e-05  | 3.314e-05  | 3.314e-05  |   0.0 |  0.00
Modify  | 0.30597    | 0.30597    | 0.30597    |   0.0 |  1.56
Other   |            | 0.02128    |            |       |  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:  660516 ave 660516 max 660516 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 660516
Ave neighs/atom = 165.129
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 333.353742961817, Press = 2.63812091881086
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   -13810.343   -13810.343   -13983.903   -13983.903    335.76229    335.76229    48024.789    48024.789   -241.38818   -241.38818 
   26000    -13810.65    -13810.65   -13980.053   -13980.053    327.72178    327.72178    48042.779    48042.779   -475.45413   -475.45413 
Loop time of 18.4197 on 1 procs for 1000 steps with 4000 atoms

Performance: 4.691 ns/day, 5.117 hours/ns, 54.290 timesteps/s
68.5% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 18.101     | 18.101     | 18.101     |   0.0 | 98.27
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.052652   | 0.052652   | 0.052652   |   0.0 |  0.29
Output  | 3.314e-05  | 3.314e-05  | 3.314e-05  |   0.0 |  0.00
Modify  | 0.20476    | 0.20476    | 0.20476    |   0.0 |  1.11
Other   |            | 0.06127    |            |       |  0.33

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:  660974 ave 660974 max 660974 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 660974
Ave neighs/atom = 165.244
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 333.292202206308, Press = 1.96316571886848
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    -13810.65    -13810.65   -13980.053   -13980.053    327.72178    327.72178    48042.779    48042.779   -475.45413   -475.45413 
   27000   -13810.388   -13810.388    -13979.39    -13979.39    326.94667    326.94667    48082.315    48082.315   -1457.8831   -1457.8831 
Loop time of 14.6255 on 1 procs for 1000 steps with 4000 atoms

Performance: 5.908 ns/day, 4.063 hours/ns, 68.374 timesteps/s
87.2% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 14.358     | 14.358     | 14.358     |   0.0 | 98.17
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.073651   | 0.073651   | 0.073651   |   0.0 |  0.50
Output  | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 |   0.0 |  0.00
Modify  | 0.17218    | 0.17218    | 0.17218    |   0.0 |  1.18
Other   |            | 0.02169    |            |       |  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:  659938 ave 659938 max 659938 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 659938
Ave neighs/atom = 164.984
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 333.299809137792, Press = 1.68683569112985
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   -13810.388   -13810.388    -13979.39    -13979.39    326.94667    326.94667    48082.315    48082.315   -1457.8831   -1457.8831 
   28000   -13812.204   -13812.204    -13980.03    -13980.03    324.67014    324.67014    48070.444    48070.444   -1205.3637   -1205.3637 
Loop time of 14.2176 on 1 procs for 1000 steps with 4000 atoms

Performance: 6.077 ns/day, 3.949 hours/ns, 70.335 timesteps/s
87.6% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 13.918     | 13.918     | 13.918     |   0.0 | 97.89
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.075905   | 0.075905   | 0.075905   |   0.0 |  0.53
Output  | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 |   0.0 |  0.00
Modify  | 0.18268    | 0.18268    | 0.18268    |   0.0 |  1.28
Other   |            | 0.04074    |            |       |  0.29

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:  659744 ave 659744 max 659744 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 659744
Ave neighs/atom = 164.936
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 333.369073190787, Press = 1.01611633478697
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   -13812.204   -13812.204    -13980.03    -13980.03    324.67014    324.67014    48070.444    48070.444   -1205.3637   -1205.3637 
   29000   -13814.469   -13814.469     -13981.6     -13981.6    323.32744    323.32744     48026.93     48026.93   -264.91946   -264.91946 
Loop time of 15.8614 on 1 procs for 1000 steps with 4000 atoms

Performance: 5.447 ns/day, 4.406 hours/ns, 63.046 timesteps/s
78.2% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 15.541     | 15.541     | 15.541     |   0.0 | 97.98
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.07281    | 0.07281    | 0.07281    |   0.0 |  0.46
Output  | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 |   0.0 |  0.00
Modify  | 0.22672    | 0.22672    | 0.22672    |   0.0 |  1.43
Other   |            | 0.02085    |            |       |  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:  659714 ave 659714 max 659714 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 659714
Ave neighs/atom = 164.929
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 333.395511923551, Press = -0.748354734552318
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   -13814.469   -13814.469     -13981.6     -13981.6    323.32744    323.32744     48026.93     48026.93   -264.91946   -264.91946 
   30000   -13810.382   -13810.382   -13983.009   -13983.009    333.95857    333.95857    48016.408    48016.408    116.31602    116.31602 
Loop time of 22.5339 on 1 procs for 1000 steps with 4000 atoms

Performance: 3.834 ns/day, 6.259 hours/ns, 44.378 timesteps/s
56.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 22.158     | 22.158     | 22.158     |   0.0 | 98.33
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.10443    | 0.10443    | 0.10443    |   0.0 |  0.46
Output  | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 |   0.0 |  0.00
Modify  | 0.24975    | 0.24975    | 0.24975    |   0.0 |  1.11
Other   |            | 0.02137    |            |       |  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:  660508 ave 660508 max 660508 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 660508
Ave neighs/atom = 165.127
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 333.311144809594, Press = -0.518360480956883
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 
   30000   -13810.382   -13810.382   -13983.009   -13983.009    333.95857    333.95857    48016.408    48016.408    116.31602    116.31602 
   31000   -13812.806   -13812.806    -13983.84    -13983.84    330.87732    330.87732    47995.262    47995.262    579.61761    579.61761 
Loop time of 24.0114 on 1 procs for 1000 steps with 4000 atoms

Performance: 3.598 ns/day, 6.670 hours/ns, 41.647 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    | 23.543     | 23.543     | 23.543     |   0.0 | 98.05
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.13398    | 0.13398    | 0.13398    |   0.0 |  0.56
Output  | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 |   0.0 |  0.00
Modify  | 0.31213    | 0.31213    | 0.31213    |   0.0 |  1.30
Other   |            | 0.02182    |            |       |  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:  661282 ave 661282 max 661282 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 661282
Ave neighs/atom = 165.321
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
jump SELF break

# Write final averaged volume to file if temperature and volume have converged; otherwise wirte a
# flag to indicate non-convergence.
variable      myStep equal step
if "${myStep} < 2000000" then "print '${V}'  file output/vol_T333.15.out"  else  "print 'not_converged'  file output/vol_T333.15.out"
print '${V}'  file output/vol_T333.15.out
48021.915479352

print "LAMMPS calculation completed"
LAMMPS calculation completed
quit 0