# Variables that can be adjusted by kim-lammps-preprocessor to switch unit sets for
# Simulator Models
variable _u_distance equal 1.0
variable _u_energy equal 1.0
variable _u_mass equal 1.0
variable _u_time equal 1.0
variable _u_pressure equal 1.0
variable _u_temperature equal 1.0

# This line may be swapped out by kim-lammps-preprocessor if running against a Simulator
# Model whose atom_style is not 'atomic'
atom_style atomic

# periodic boundary conditions along all three dimensions
boundary p p p

# Set neighbor skin
variable neigh_skin equal 2.0*${_u_distance}
variable neigh_skin equal 2.0*1
neighbor ${neigh_skin} bin
neighbor 2 bin

# create a supercell with cubic lattice (fcc, bcc, sc, or diamond)
# using 10*10*10 conventional (orthogonal) unit cells
variable latticeconst_converted equal 4.049763545393944*${_u_distance}
variable latticeconst_converted equal 4.049763545393944*1
lattice       fcc  ${latticeconst_converted}
lattice       fcc  4.04976354539394
Lattice spacing in x,y,z = 4.04976 4.04976 4.04976
region        simbox  block 0 10 0 10 0 10 units lattice
create_box    1 simbox
Created orthogonal box = (0 0 0) to (40.4976 40.4976 40.4976)
  1 by 1 by 1 MPI processor grid
create_atoms  1 box
Created 4000 atoms
  create_atoms CPU = 0.0204301 secs

variable mass_converted equal 26.981538*${_u_mass}
variable mass_converted equal 26.981538*1

# specify which KIM Model to use
pair_style    kim EAM_Dynamo_CaiYe_1996_AlCu__MO_942551040047_005
pair_coeff    * * Al
mass          1 ${mass_converted}
mass          1 26.981538

# initial volume
variable      v equal vol      # assign formula
variable      V0 equal ${v}    # evaluate initial value
variable      V0 equal 66418.4903392751    
variable      V0_metal equal ${V0}/(${_u_distance}*${_u_distance}*${_u_distance})
variable      V0_metal equal 66418.4903392751/(${_u_distance}*${_u_distance}*${_u_distance})
variable      V0_metal equal 66418.4903392751/(1*${_u_distance}*${_u_distance})
variable      V0_metal equal 66418.4903392751/(1*1*${_u_distance})
variable      V0_metal equal 66418.4903392751/(1*1*1)
variable      V0_metal_times1000 equal ${V0_metal}*1000
variable      V0_metal_times1000 equal 66418.4903392751*1000

print "Initial system volume: ${V0_metal} Angstroms^3"
Initial system volume: 66418.4903392751 Angstroms^3

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

variable temp_converted equal 253.15*${_u_temperature}
variable temp_converted equal 253.15*1
variable Tdamp_converted equal 0.1*${_u_time}
variable Tdamp_converted equal 0.1*1
variable press_converted equal 0.0*${_u_pressure}
variable press_converted equal 0.0*1
variable Pdamp_converted equal 1*${_u_time}
variable Pdamp_converted equal 1*1

# create initial velocities consistent with the chosen temperature
velocity      all create ${temp_converted} 17 mom yes rot yes
velocity      all create 253.15 17 mom yes rot yes

# set NPT ensemble for all atoms
fix           ensemble all npt temp ${temp_converted} ${temp_converted} ${Tdamp_converted}               iso ${press_converted} ${press_converted} ${Pdamp_converted}
fix           ensemble all npt temp 253.15 ${temp_converted} ${Tdamp_converted}               iso ${press_converted} ${press_converted} ${Pdamp_converted}
fix           ensemble all npt temp 253.15 253.15 ${Tdamp_converted}               iso ${press_converted} ${press_converted} ${Pdamp_converted}
fix           ensemble all npt temp 253.15 253.15 0.1               iso ${press_converted} ${press_converted} ${Pdamp_converted}
fix           ensemble all npt temp 253.15 253.15 0.1               iso 0 ${press_converted} ${Pdamp_converted}
fix           ensemble all npt temp 253.15 253.15 0.1               iso 0 0 ${Pdamp_converted}
fix           ensemble all npt temp 253.15 253.15 0.1               iso 0 0 1

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

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

# set error bounds for temperature and pressure in original metal units (K and bar)
variable      T_low equal  "253.15 - 0.2"
variable      T_up  equal  "253.15 + 0.2"
variable      P_low equal  "0.0 - 0.2"
variable      P_up  equal  "0.0 + 0.2"

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

# Run a simulation for at most 2000*1000 timesteps. At each 1000th time step, check
# whether the temperature and pressure have converged. If yes, break.
label top
variable a loop 2000
run 1000
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 8.6825
  ghost atom cutoff = 8.6825
  binsize = 4.34125, bins = 10 10 10
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 8.6825
      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   -13142.413   -13142.413   -13273.269   -13273.269       253.15       253.15     66418.49     66418.49    2104.3686    2104.3686 
    1000     -12994.4     -12994.4   -13129.129   -13129.129    260.64247    260.64247    67865.819    67865.819    1091.5113    1091.5113 
Loop time of 56.1073 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.540 ns/day, 15.585 hours/ns, 17.823 timesteps/s
25.1% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 55.191     | 55.191     | 55.191     |   0.0 | 98.37
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.29887    | 0.29887    | 0.29887    |   0.0 |  0.53
Output  | 4.6015e-05 | 4.6015e-05 | 4.6015e-05 |   0.0 |  0.00
Modify  | 0.53571    | 0.53571    | 0.53571    |   0.0 |  0.95
Other   |            | 0.0814     |            |       |  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:  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     -12994.4     -12994.4   -13129.129   -13129.129    260.64247    260.64247    67865.819    67865.819    1091.5113    1091.5113 
    2000    -13011.27    -13011.27    -13136.61    -13136.61     242.4799     242.4799    67834.424    67834.424    567.70823    567.70823 
Loop time of 56.2243 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.537 ns/day, 15.618 hours/ns, 17.786 timesteps/s
25.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 55.25      | 55.25      | 55.25      |   0.0 | 98.27
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.26239    | 0.26239    | 0.26239    |   0.0 |  0.47
Output  | 4.5061e-05 | 4.5061e-05 | 4.5061e-05 |   0.0 |  0.00
Modify  | 0.69062    | 0.69062    | 0.69062    |   0.0 |  1.23
Other   |            | 0.02107    |            |       |  0.04

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:  641930 ave 641930 max 641930 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 641930
Ave neighs/atom = 160.482
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    -13011.27    -13011.27    -13136.61    -13136.61     242.4799     242.4799    67834.424    67834.424    567.70823    567.70823 
    3000   -12999.095   -12999.095   -13133.457   -13133.457    259.93111    259.93111    67929.238    67929.238    48.181558    48.181558 
Loop time of 56.1405 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.539 ns/day, 15.595 hours/ns, 17.812 timesteps/s
25.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 55.332     | 55.332     | 55.332     |   0.0 | 98.56
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.1724     | 0.1724     | 0.1724     |   0.0 |  0.31
Output  | 4.6968e-05 | 4.6968e-05 | 4.6968e-05 |   0.0 |  0.00
Modify  | 0.58437    | 0.58437    | 0.58437    |   0.0 |  1.04
Other   |            | 0.05179    |            |       |  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:  642668 ave 642668 max 642668 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 642668
Ave neighs/atom = 160.667
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   -12999.095   -12999.095   -13133.457   -13133.457    259.93111    259.93111    67929.238    67929.238    48.181558    48.181558 
    4000   -13009.198   -13009.198   -13138.927   -13138.927    250.97033    250.97033    67900.857    67900.857   -343.97519   -343.97519 
Loop time of 56.0469 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.542 ns/day, 15.569 hours/ns, 17.842 timesteps/s
25.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 54.93      | 54.93      | 54.93      |   0.0 | 98.01
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.2219     | 0.2219     | 0.2219     |   0.0 |  0.40
Output  | 4.5061e-05 | 4.5061e-05 | 4.5061e-05 |   0.0 |  0.00
Modify  | 0.76412    | 0.76412    | 0.76412    |   0.0 |  1.36
Other   |            | 0.1312     |            |       |  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:  641182 ave 641182 max 641182 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 641182
Ave neighs/atom = 160.296
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 
    4000   -13009.198   -13009.198   -13138.927   -13138.927    250.97033    250.97033    67900.857    67900.857   -343.97519   -343.97519 
    5000   -13002.751   -13002.751   -13133.797   -13133.797    253.51789    253.51789    67922.686    67922.686    18.871243    18.871243 
Loop time of 55.8097 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.548 ns/day, 15.503 hours/ns, 17.918 timesteps/s
25.2% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 54.699     | 54.699     | 54.699     |   0.0 | 98.01
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.19764    | 0.19764    | 0.19764    |   0.0 |  0.35
Output  | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 |   0.0 |  0.00
Modify  | 0.83176    | 0.83176    | 0.83176    |   0.0 |  1.49
Other   |            | 0.08136    |            |       |  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:  641610 ave 641610 max 641610 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 641610
Ave neighs/atom = 160.403
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 256.818734237613, Press = -122.90955267193
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   -13002.751   -13002.751   -13133.797   -13133.797    253.51789    253.51789    67922.686    67922.686    18.871243    18.871243 
    6000   -13006.183   -13006.183   -13138.551   -13138.551    256.07577    256.07577    67913.401    67913.401   -368.23394   -368.23394 
Loop time of 54.0164 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.600 ns/day, 15.005 hours/ns, 18.513 timesteps/s
25.8% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 53.084     | 53.084     | 53.084     |   0.0 | 98.27
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.18683    | 0.18683    | 0.18683    |   0.0 |  0.35
Output  | 3.314e-05  | 3.314e-05  | 3.314e-05  |   0.0 |  0.00
Modify  | 0.63434    | 0.63434    | 0.63434    |   0.0 |  1.17
Other   |            | 0.1115     |            |       |  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:  641008 ave 641008 max 641008 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 641008
Ave neighs/atom = 160.252
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 = 253.146571840351, Press = -9.18742562578921
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   -13006.183   -13006.183   -13138.551   -13138.551    256.07577    256.07577    67913.401    67913.401   -368.23394   -368.23394 
    7000   -13004.326   -13004.326   -13132.664   -13132.664    248.28012    248.28012    67959.166    67959.166   -353.55684   -353.55684 
Loop time of 55.5228 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.556 ns/day, 15.423 hours/ns, 18.011 timesteps/s
25.4% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 54.471     | 54.471     | 54.471     |   0.0 | 98.11
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.29309    | 0.29309    | 0.29309    |   0.0 |  0.53
Output  | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 |   0.0 |  0.00
Modify  | 0.61738    | 0.61738    | 0.61738    |   0.0 |  1.11
Other   |            | 0.1413     |            |       |  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:  641848 ave 641848 max 641848 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 641848
Ave neighs/atom = 160.462
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 = 253.287713907766, Press = -18.4330943274774
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   -13004.326   -13004.326   -13132.664   -13132.664    248.28012    248.28012    67959.166    67959.166   -353.55684   -353.55684 
    8000   -13004.069   -13004.069   -13136.287   -13136.287    255.78642    255.78642    67950.966    67950.966   -548.75218   -548.75218 
Loop time of 53.1005 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.627 ns/day, 14.750 hours/ns, 18.832 timesteps/s
26.4% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 52.247     | 52.247     | 52.247     |   0.0 | 98.39
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.19612    | 0.19612    | 0.19612    |   0.0 |  0.37
Output  | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 |   0.0 |  0.00
Modify  | 0.54589    | 0.54589    | 0.54589    |   0.0 |  1.03
Other   |            | 0.1116     |            |       |  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:  640764 ave 640764 max 640764 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 640764
Ave neighs/atom = 160.191
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 = 253.084789054117, Press = -18.4940107873714
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   -13004.069   -13004.069   -13136.287   -13136.287    255.78642    255.78642    67950.966    67950.966   -548.75218   -548.75218 
    9000   -13005.453   -13005.453   -13137.892   -13137.892    256.21202    256.21202    67863.856    67863.856    226.72817    226.72817 
Loop time of 54.1166 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.597 ns/day, 15.032 hours/ns, 18.479 timesteps/s
25.8% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 53.342     | 53.342     | 53.342     |   0.0 | 98.57
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.23845    | 0.23845    | 0.23845    |   0.0 |  0.44
Output  | 3.314e-05  | 3.314e-05  | 3.314e-05  |   0.0 |  0.00
Modify  | 0.48557    | 0.48557    | 0.48557    |   0.0 |  0.90
Other   |            | 0.05102    |            |       |  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:  640618 ave 640618 max 640618 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 640618
Ave neighs/atom = 160.155
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 = 253.444533001886, Press = -6.55824555600041
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   -13005.453   -13005.453   -13137.892   -13137.892    256.21202    256.21202    67863.856    67863.856    226.72817    226.72817 
   10000   -13001.834   -13001.834   -13131.496   -13131.496    250.83971    250.83971    67851.746    67851.746    992.79965    992.79965 
Loop time of 55.162 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.566 ns/day, 15.323 hours/ns, 18.128 timesteps/s
25.5% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 54.126     | 54.126     | 54.126     |   0.0 | 98.12
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.2027     | 0.2027     | 0.2027     |   0.0 |  0.37
Output  | 6.5088e-05 | 6.5088e-05 | 6.5088e-05 |   0.0 |  0.00
Modify  | 0.78154    | 0.78154    | 0.78154    |   0.0 |  1.42
Other   |            | 0.05217    |            |       |  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:  642208 ave 642208 max 642208 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 642208
Ave neighs/atom = 160.552
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 253.56369981225, Press = -0.557516263223336
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   -13001.834   -13001.834   -13131.496   -13131.496    250.83971    250.83971    67851.746    67851.746    992.79965    992.79965 
   11000   -13011.996   -13011.996   -13138.864   -13138.864    245.43524    245.43524    67828.107    67828.107    413.69318    413.69318 
Loop time of 55.2625 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.563 ns/day, 15.351 hours/ns, 18.095 timesteps/s
25.4% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 54.337     | 54.337     | 54.337     |   0.0 | 98.33
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.22227    | 0.22227    | 0.22227    |   0.0 |  0.40
Output  | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 |   0.0 |  0.00
Modify  | 0.62182    | 0.62182    | 0.62182    |   0.0 |  1.13
Other   |            | 0.08131    |            |       |  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:  642240 ave 642240 max 642240 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 642240
Ave neighs/atom = 160.56
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 = 253.423293747669, Press = -1.70250908850878
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   -13011.996   -13011.996   -13138.864   -13138.864    245.43524    245.43524    67828.107    67828.107    413.69318    413.69318 
   12000   -13002.314   -13002.314   -13134.527   -13134.527    255.77676    255.77676    67948.977    67948.977   -361.97139   -361.97139 
Loop time of 53.6929 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.609 ns/day, 14.915 hours/ns, 18.624 timesteps/s
26.2% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 52.902     | 52.902     | 52.902     |   0.0 | 98.53
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.12219    | 0.12219    | 0.12219    |   0.0 |  0.23
Output  | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 |   0.0 |  0.00
Modify  | 0.61747    | 0.61747    | 0.61747    |   0.0 |  1.15
Other   |            | 0.05126    |            |       |  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:  642844 ave 642844 max 642844 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 642844
Ave neighs/atom = 160.711
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 = 253.185101022249, Press = 0.399753110668538
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   -13002.314   -13002.314   -13134.527   -13134.527    255.77676    255.77676    67948.977    67948.977   -361.97139   -361.97139 
   13000   -13006.125   -13006.125   -13134.689   -13134.689    248.71529    248.71529    67932.304    67932.304   -236.05926   -236.05926 
Loop time of 52.1278 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.657 ns/day, 14.480 hours/ns, 19.184 timesteps/s
27.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 51.118     | 51.118     | 51.118     |   0.0 | 98.06
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.22238    | 0.22238    | 0.22238    |   0.0 |  0.43
Output  | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 |   0.0 |  0.00
Modify  | 0.72651    | 0.72651    | 0.72651    |   0.0 |  1.39
Other   |            | 0.06125    |            |       |  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:  640858 ave 640858 max 640858 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 640858
Ave neighs/atom = 160.214
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 = 253.221266106396, Press = -0.502319664267346
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   -13006.125   -13006.125   -13134.689   -13134.689    248.71529    248.71529    67932.304    67932.304   -236.05926   -236.05926 
   14000   -13002.531   -13002.531   -13134.811   -13134.811    255.90652    255.90652    67984.759    67984.759   -780.60498   -780.60498 
Loop time of 43.8836 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.969 ns/day, 12.190 hours/ns, 22.788 timesteps/s
31.9% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 43.314     | 43.314     | 43.314     |   0.0 | 98.70
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.052384   | 0.052384   | 0.052384   |   0.0 |  0.12
Output  | 0.020067   | 0.020067   | 0.020067   |   0.0 |  0.05
Modify  | 0.42592    | 0.42592    | 0.42592    |   0.0 |  0.97
Other   |            | 0.07115    |            |       |  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:  641154 ave 641154 max 641154 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 641154
Ave neighs/atom = 160.288
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 = 253.370703360115, Press = 0.497654980766736
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   -13002.531   -13002.531   -13134.811   -13134.811    255.90652    255.90652    67984.759    67984.759   -780.60498   -780.60498 
   15000   -13004.679   -13004.679   -13134.892   -13134.892    251.90608    251.90608    68041.851    68041.851   -1392.8676   -1392.8676 
Loop time of 41.343 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.090 ns/day, 11.484 hours/ns, 24.188 timesteps/s
34.1% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 40.612     | 40.612     | 40.612     |   0.0 | 98.23
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.18248    | 0.18248    | 0.18248    |   0.0 |  0.44
Output  | 5.1975e-05 | 5.1975e-05 | 5.1975e-05 |   0.0 |  0.00
Modify  | 0.47676    | 0.47676    | 0.47676    |   0.0 |  1.15
Other   |            | 0.07155    |            |       |  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:  640326 ave 640326 max 640326 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 640326
Ave neighs/atom = 160.082
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 = 253.252496658449, Press = -1.48632778322567
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   -13004.679   -13004.679   -13134.892   -13134.892    251.90608    251.90608    68041.851    68041.851   -1392.8676   -1392.8676 
   16000    -13002.15    -13002.15   -13134.952   -13134.952    256.91386    256.91386    67986.389    67986.389   -789.94352   -789.94352 
Loop time of 38.3165 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.255 ns/day, 10.643 hours/ns, 26.098 timesteps/s
36.3% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 37.656     | 37.656     | 37.656     |   0.0 | 98.28
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.19254    | 0.19254    | 0.19254    |   0.0 |  0.50
Output  | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 |   0.0 |  0.00
Modify  | 0.38666    | 0.38666    | 0.38666    |   0.0 |  1.01
Other   |            | 0.08111    |            |       |  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:  639448 ave 639448 max 639448 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 639448
Ave neighs/atom = 159.862
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 = 253.171395284206, Press = -2.37653172065209
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    -13002.15    -13002.15   -13134.952   -13134.952    256.91386    256.91386    67986.389    67986.389   -789.94352   -789.94352 
   17000    -13009.64    -13009.64   -13138.853   -13138.853     249.9699     249.9699    67883.928    67883.928   -152.25374   -152.25374 
Loop time of 36.0797 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.395 ns/day, 10.022 hours/ns, 27.716 timesteps/s
38.9% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 35.479     | 35.479     | 35.479     |   0.0 | 98.34
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.11218    | 0.11218    | 0.11218    |   0.0 |  0.31
Output  | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 |   0.0 |  0.00
Modify  | 0.4468     | 0.4468     | 0.4468     |   0.0 |  1.24
Other   |            | 0.04126    |            |       |  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:  640200 ave 640200 max 640200 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 640200
Ave neighs/atom = 160.05
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 = 253.073163986406, Press = -2.36768208382571
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    -13009.64    -13009.64   -13138.853   -13138.853     249.9699     249.9699    67883.928    67883.928   -152.25374   -152.25374 
   18000   -13003.291   -13003.291   -13136.908   -13136.908    258.49155    258.49155    67892.145    67892.145    15.568587    15.568587 
Loop time of 35.7847 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.414 ns/day, 9.940 hours/ns, 27.945 timesteps/s
39.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 35.054     | 35.054     | 35.054     |   0.0 | 97.96
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.16209    | 0.16209    | 0.16209    |   0.0 |  0.45
Output  | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 |   0.0 |  0.00
Modify  | 0.52764    | 0.52764    | 0.52764    |   0.0 |  1.47
Other   |            | 0.04122    |            |       |  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:  641720 ave 641720 max 641720 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 641720
Ave neighs/atom = 160.43
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 = 253.087243270389, Press = -1.6510787135096
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   -13003.291   -13003.291   -13136.908   -13136.908    258.49155    258.49155    67892.145    67892.145    15.568587    15.568587 
   19000   -13007.266   -13007.266   -13137.731   -13137.731    252.39271    252.39271    67862.065    67862.065    227.75289    227.75289 
Loop time of 36.2194 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.385 ns/day, 10.061 hours/ns, 27.610 timesteps/s
38.5% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 35.582     | 35.582     | 35.582     |   0.0 | 98.24
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.11175    | 0.11175    | 0.11175    |   0.0 |  0.31
Output  | 6.0081e-05 | 6.0081e-05 | 6.0081e-05 |   0.0 |  0.00
Modify  | 0.505      | 0.505      | 0.505      |   0.0 |  1.39
Other   |            | 0.02099    |            |       |  0.06

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:  641748 ave 641748 max 641748 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 641748
Ave neighs/atom = 160.437
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 = 253.165134906655, Press = -0.224554673847714
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   -13007.266   -13007.266   -13137.731   -13137.731    252.39271    252.39271    67862.065    67862.065    227.75289    227.75289 
   20000   -12999.126   -12999.126   -13132.723   -13132.723    258.45148    258.45148    67932.545    67932.545    21.488213    21.488213 
Loop time of 38.8925 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.222 ns/day, 10.803 hours/ns, 25.712 timesteps/s
35.9% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 38.174     | 38.174     | 38.174     |   0.0 | 98.15
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.19197    | 0.19197    | 0.19197    |   0.0 |  0.49
Output  | 3.314e-05  | 3.314e-05  | 3.314e-05  |   0.0 |  0.00
Modify  | 0.42471    | 0.42471    | 0.42471    |   0.0 |  1.09
Other   |            | 0.1014     |            |       |  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:  642054 ave 642054 max 642054 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 642054
Ave neighs/atom = 160.513
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 = 253.225688760598, Press = 0.62665290930305
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   -12999.126   -12999.126   -13132.723   -13132.723    258.45148    258.45148    67932.545    67932.545    21.488213    21.488213 
   21000    -13004.21    -13004.21   -13134.944   -13134.944    252.91285    252.91285    67948.472    67948.472   -421.86401   -421.86401 
Loop time of 38.1306 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.266 ns/day, 10.592 hours/ns, 26.226 timesteps/s
36.5% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 37.441     | 37.441     | 37.441     |   0.0 | 98.19
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.13183    | 0.13183    | 0.13183    |   0.0 |  0.35
Output  | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 |   0.0 |  0.00
Modify  | 0.51615    | 0.51615    | 0.51615    |   0.0 |  1.35
Other   |            | 0.04113    |            |       |  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:  640862 ave 640862 max 640862 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 640862
Ave neighs/atom = 160.215
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 = 253.251348264166, Press = 0.807225525373415
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    -13004.21    -13004.21   -13134.944   -13134.944    252.91285    252.91285    67948.472    67948.472   -421.86401   -421.86401 
   22000   -13002.744   -13002.744   -13134.001   -13134.001    253.92596    253.92596    67965.851    67965.851   -476.75209   -476.75209 
Loop time of 37.3401 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.314 ns/day, 10.372 hours/ns, 26.781 timesteps/s
37.7% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 36.621     | 36.621     | 36.621     |   0.0 | 98.07
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.072092   | 0.072092   | 0.072092   |   0.0 |  0.19
Output  | 3.314e-05  | 3.314e-05  | 3.314e-05  |   0.0 |  0.00
Modify  | 0.56594    | 0.56594    | 0.56594    |   0.0 |  1.52
Other   |            | 0.08141    |            |       |  0.22

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:  640948 ave 640948 max 640948 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 640948
Ave neighs/atom = 160.237
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_T253.15.out"  else  "print 'not_converged'  file output/vol_T253.15.out"
print '${V}'  file output/vol_T253.15.out
67901.112703227

print "LAMMPS calculation completed"
LAMMPS calculation completed
quit 0