# 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 3.61492508649826*${_u_distance}
variable latticeconst_converted equal 3.61492508649826*1
lattice       fcc  ${latticeconst_converted}
lattice       fcc  3.61492508649826
Lattice spacing in x,y,z = 3.61493 3.61493 3.61493
region        simbox  block 0 10 0 10 0 10 units lattice
create_box    1 simbox
Created orthogonal box = (0 0 0) to (36.1493 36.1493 36.1493)
  1 by 1 by 1 MPI processor grid
create_atoms  1 box
Created 4000 atoms
  create_atoms CPU = 0.000470161 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_BonnyPasianotCastin_2009_FeCuNi__MO_469343973171_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 47238.6964763732    
variable      V0_metal equal ${V0}/(${_u_distance}*${_u_distance}*${_u_distance})
variable      V0_metal equal 47238.6964763732/(${_u_distance}*${_u_distance}*${_u_distance})
variable      V0_metal equal 47238.6964763732/(1*${_u_distance}*${_u_distance})
variable      V0_metal equal 47238.6964763732/(1*1*${_u_distance})
variable      V0_metal equal 47238.6964763732/(1*1*1)
variable      V0_metal_times1000 equal ${V0_metal}*1000
variable      V0_metal_times1000 equal 47238.6964763732*1000

print "Initial system volume: ${V0_metal} Angstroms^3"
Initial system volume: 47238.6964763732 Angstroms^3

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

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

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

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

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

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

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

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

# Run a simulation for at most 2000*1000 timesteps. At each 1000th time step, check
# whether the temperature and pressure have converged. If yes, break.
label top
variable a loop 2000
run 1000
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 7.6
  ghost atom cutoff = 7.6
  binsize = 3.8, bins = 10 10 10
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 7.6
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 5.48 | 5.48 | 5.48 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
       0   -14019.679   -14019.679   -14160.873   -14160.873       273.15       273.15    47238.696    47238.696    3192.5194    3192.5194 
    1000   -13867.373   -13867.373   -14011.113   -14011.113    278.07511    278.07511    47840.282    47840.282    798.06162    798.06162 
Loop time of 24.7565 on 1 procs for 1000 steps with 4000 atoms

Performance: 3.490 ns/day, 6.877 hours/ns, 40.393 timesteps/s
43.9% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 24.223     | 24.223     | 24.223     |   0.0 | 97.84
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.17273    | 0.17273    | 0.17273    |   0.0 |  0.70
Output  | 4.6015e-05 | 4.6015e-05 | 4.6015e-05 |   0.0 |  0.00
Modify  | 0.27998    | 0.27998    | 0.27998    |   0.0 |  1.13
Other   |            | 0.08102    |            |       |  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:  560000 ave 560000 max 560000 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 560000
Ave neighs/atom = 140
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 0, Press = 0
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.48 | 5.48 | 5.48 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    1000   -13867.373   -13867.373   -14011.113   -14011.113    278.07511    278.07511    47840.282    47840.282    798.06162    798.06162 
    2000   -13879.887   -13879.887   -14018.712   -14018.712    268.56635    268.56635    47861.795    47861.795   -843.71481   -843.71481 
Loop time of 27.3338 on 1 procs for 1000 steps with 4000 atoms

Performance: 3.161 ns/day, 7.593 hours/ns, 36.585 timesteps/s
43.1% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 26.819     | 26.819     | 26.819     |   0.0 | 98.12
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.091305   | 0.091305   | 0.091305   |   0.0 |  0.33
Output  | 4.6015e-05 | 4.6015e-05 | 4.6015e-05 |   0.0 |  0.00
Modify  | 0.40198    | 0.40198    | 0.40198    |   0.0 |  1.47
Other   |            | 0.02111    |            |       |  0.08

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:  584632 ave 584632 max 584632 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 584632
Ave neighs/atom = 146.158
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 0, Press = 0
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.48 | 5.48 | 5.48 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    2000   -13879.887   -13879.887   -14018.712   -14018.712    268.56635    268.56635    47861.795    47861.795   -843.71481   -843.71481 
    3000    -13872.29    -13872.29   -14010.327   -14010.327    267.04291    267.04291    47860.445    47860.445    123.52303    123.52303 
Loop time of 27.1481 on 1 procs for 1000 steps with 4000 atoms

Performance: 3.183 ns/day, 7.541 hours/ns, 36.835 timesteps/s
43.3% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 26.682     | 26.682     | 26.682     |   0.0 | 98.28
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.12386    | 0.12386    | 0.12386    |   0.0 |  0.46
Output  | 4.5061e-05 | 4.5061e-05 | 4.5061e-05 |   0.0 |  0.00
Modify  | 0.30136    | 0.30136    | 0.30136    |   0.0 |  1.11
Other   |            | 0.04128    |            |       |  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:  583994 ave 583994 max 583994 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 583994
Ave neighs/atom = 145.999
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 0, Press = 0
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.48 | 5.48 | 5.48 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    3000    -13872.29    -13872.29   -14010.327   -14010.327    267.04291    267.04291    47860.445    47860.445    123.52303    123.52303 
    4000   -13879.792   -13879.792   -14018.085   -14018.085    267.53792    267.53792    47851.734    47851.734   -435.66354   -435.66354 
Loop time of 27.3981 on 1 procs for 1000 steps with 4000 atoms

Performance: 3.154 ns/day, 7.611 hours/ns, 36.499 timesteps/s
42.4% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 26.762     | 26.762     | 26.762     |   0.0 | 97.68
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.17314    | 0.17314    | 0.17314    |   0.0 |  0.63
Output  | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 |   0.0 |  0.00
Modify  | 0.40115    | 0.40115    | 0.40115    |   0.0 |  1.46
Other   |            | 0.0613     |            |       |  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:  585294 ave 585294 max 585294 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 585294
Ave neighs/atom = 146.323
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 0, Press = 0
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.48 | 5.48 | 5.48 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    4000   -13879.792   -13879.792   -14018.085   -14018.085    267.53792    267.53792    47851.734    47851.734   -435.66354   -435.66354 
    5000   -13872.506   -13872.506   -14012.042   -14012.042    269.94196    269.94196    47841.896    47841.896    541.40732    541.40732 
Loop time of 28.1771 on 1 procs for 1000 steps with 4000 atoms

Performance: 3.066 ns/day, 7.827 hours/ns, 35.490 timesteps/s
41.5% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 27.619     | 27.619     | 27.619     |   0.0 | 98.02
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.13378    | 0.13378    | 0.13378    |   0.0 |  0.47
Output  | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 |   0.0 |  0.00
Modify  | 0.32344    | 0.32344    | 0.32344    |   0.0 |  1.15
Other   |            | 0.1013     |            |       |  0.36

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:  583704 ave 583704 max 583704 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 583704
Ave neighs/atom = 145.926
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 276.849946948252, Press = 195.789068625562
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.48 | 5.48 | 5.48 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    5000   -13872.506   -13872.506   -14012.042   -14012.042    269.94196    269.94196    47841.896    47841.896    541.40732    541.40732 
    6000   -13877.876   -13877.876   -14019.359   -14019.359    273.70776    273.70776    47789.294    47789.294     1308.675     1308.675 
Loop time of 27.0262 on 1 procs for 1000 steps with 4000 atoms

Performance: 3.197 ns/day, 7.507 hours/ns, 37.001 timesteps/s
43.6% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 26.469     | 26.469     | 26.469     |   0.0 | 97.94
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.13394    | 0.13394    | 0.13394    |   0.0 |  0.50
Output  | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 |   0.0 |  0.00
Modify  | 0.40214    | 0.40214    | 0.40214    |   0.0 |  1.49
Other   |            | 0.02138    |            |       |  0.08

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:  584814 ave 584814 max 584814 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 584814
Ave neighs/atom = 146.203
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 273.049187806702, Press = 8.4875444161669
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.48 | 5.48 | 5.48 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    6000   -13877.876   -13877.876   -14019.359   -14019.359    273.70776    273.70776    47789.294    47789.294     1308.675     1308.675 
    7000   -13874.657   -13874.657   -14017.722   -14017.722    276.76917    276.76917    47842.174    47842.174    13.550111    13.550111 
Loop time of 26.4357 on 1 procs for 1000 steps with 4000 atoms

Performance: 3.268 ns/day, 7.343 hours/ns, 37.828 timesteps/s
44.1% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 25.976     | 25.976     | 25.976     |   0.0 | 98.26
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.14782    | 0.14782    | 0.14782    |   0.0 |  0.56
Output  | 2.718e-05  | 2.718e-05  | 2.718e-05  |   0.0 |  0.00
Modify  | 0.29121    | 0.29121    | 0.29121    |   0.0 |  1.10
Other   |            | 0.02106    |            |       |  0.08

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:  585278 ave 585278 max 585278 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 585278
Ave neighs/atom = 146.32
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 273.383547665897, Press = -33.5209502198423
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.48 | 5.48 | 5.48 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    7000   -13874.657   -13874.657   -14017.722   -14017.722    276.76917    276.76917    47842.174    47842.174    13.550111    13.550111 
    8000   -13876.792   -13876.792   -14018.011   -14018.011    273.19728    273.19728    47899.677    47899.677     -1745.01     -1745.01 
Loop time of 24.5084 on 1 procs for 1000 steps with 4000 atoms

Performance: 3.525 ns/day, 6.808 hours/ns, 40.802 timesteps/s
47.9% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 23.93      | 23.93      | 23.93      |   0.0 | 97.64
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.13553    | 0.13553    | 0.13553    |   0.0 |  0.55
Output  | 3.4809e-05 | 3.4809e-05 | 3.4809e-05 |   0.0 |  0.00
Modify  | 0.42214    | 0.42214    | 0.42214    |   0.0 |  1.72
Other   |            | 0.02114    |            |       |  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:  584256 ave 584256 max 584256 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 584256
Ave neighs/atom = 146.064
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 272.88284719311, Press = -2.50529974906186
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.48 | 5.48 | 5.48 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    8000   -13876.792   -13876.792   -14018.011   -14018.011    273.19728    273.19728    47899.677    47899.677     -1745.01     -1745.01 
    9000   -13876.739   -13876.739   -14016.305   -14016.305    269.99875    269.99875    47878.387    47878.387   -1020.7394   -1020.7394 
Loop time of 25.0697 on 1 procs for 1000 steps with 4000 atoms

Performance: 3.446 ns/day, 6.964 hours/ns, 39.889 timesteps/s
46.4% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 24.407     | 24.407     | 24.407     |   0.0 | 97.36
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.11557    | 0.11557    | 0.11557    |   0.0 |  0.46
Output  | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 |   0.0 |  0.00
Modify  | 0.48572    | 0.48572    | 0.48572    |   0.0 |  1.94
Other   |            | 0.06109    |            |       |  0.24

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8195 ave 8195 max 8195 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  582866 ave 582866 max 582866 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 582866
Ave neighs/atom = 145.716
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 272.964786214295, Press = 7.53912379339156
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.48 | 5.48 | 5.48 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    9000   -13876.739   -13876.739   -14016.305   -14016.305    269.99875    269.99875    47878.387    47878.387   -1020.7394   -1020.7394 
   10000   -13873.369   -13873.369   -14015.318   -14015.318    274.61035    274.61035    47825.695    47825.695    733.94664    733.94664 
Loop time of 24.2816 on 1 procs for 1000 steps with 4000 atoms

Performance: 3.558 ns/day, 6.745 hours/ns, 41.183 timesteps/s
47.7% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 23.721     | 23.721     | 23.721     |   0.0 | 97.69
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.13335    | 0.13335    | 0.13335    |   0.0 |  0.55
Output  | 5.2214e-05 | 5.2214e-05 | 5.2214e-05 |   0.0 |  0.00
Modify  | 0.40583    | 0.40583    | 0.40583    |   0.0 |  1.67
Other   |            | 0.02093    |            |       |  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:  583690 ave 583690 max 583690 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 583690
Ave neighs/atom = 145.923
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 273.001256547499, Press = 4.20866117585345
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.48 | 5.48 | 5.48 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   10000   -13873.369   -13873.369   -14015.318   -14015.318    274.61035    274.61035    47825.695    47825.695    733.94664    733.94664 
   11000   -13877.328   -13877.328   -14018.126   -14018.126    272.38266    272.38266    47801.158    47801.158    1090.7654    1090.7654 
Loop time of 23.2772 on 1 procs for 1000 steps with 4000 atoms

Performance: 3.712 ns/day, 6.466 hours/ns, 42.960 timesteps/s
49.9% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 22.863     | 22.863     | 22.863     |   0.0 | 98.22
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.073292   | 0.073292   | 0.073292   |   0.0 |  0.31
Output  | 3.4809e-05 | 3.4809e-05 | 3.4809e-05 |   0.0 |  0.00
Modify  | 0.27947    | 0.27947    | 0.27947    |   0.0 |  1.20
Other   |            | 0.06095    |            |       |  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:  584332 ave 584332 max 584332 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 584332
Ave neighs/atom = 146.083
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 273.008542303302, Press = 1.2418944843034
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.48 | 5.48 | 5.48 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   11000   -13877.328   -13877.328   -14018.126   -14018.126    272.38266    272.38266    47801.158    47801.158    1090.7654    1090.7654 
   12000   -13875.954   -13875.954   -14018.681   -14018.681    276.11652    276.11652    47836.542    47836.542    110.19555    110.19555 
Loop time of 23.7087 on 1 procs for 1000 steps with 4000 atoms

Performance: 3.644 ns/day, 6.586 hours/ns, 42.179 timesteps/s
49.9% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 23.239     | 23.239     | 23.239     |   0.0 | 98.02
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.093497   | 0.093497   | 0.093497   |   0.0 |  0.39
Output  | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 |   0.0 |  0.00
Modify  | 0.33502    | 0.33502    | 0.33502    |   0.0 |  1.41
Other   |            | 0.04121    |            |       |  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:  584706 ave 584706 max 584706 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 584706
Ave neighs/atom = 146.177
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 273.250010943052, Press = -4.52370445703851
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.48 | 5.48 | 5.48 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   12000   -13875.954   -13875.954   -14018.681   -14018.681    276.11652    276.11652    47836.542    47836.542    110.19555    110.19555 
   13000   -13877.685   -13877.685   -14018.864   -14018.864    273.12029    273.12029    47928.538    47928.538   -2718.1196   -2718.1196 
Loop time of 23.3155 on 1 procs for 1000 steps with 4000 atoms

Performance: 3.706 ns/day, 6.477 hours/ns, 42.890 timesteps/s
49.9% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 22.875     | 22.875     | 22.875     |   0.0 | 98.11
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.093419   | 0.093419   | 0.093419   |   0.0 |  0.40
Output  | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 |   0.0 |  0.00
Modify  | 0.32532    | 0.32532    | 0.32532    |   0.0 |  1.40
Other   |            | 0.02132    |            |       |  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:  584002 ave 584002 max 584002 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 584002
Ave neighs/atom = 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 = 273.408170998146, Press = -2.02315039927728
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.48 | 5.48 | 5.48 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   13000   -13877.685   -13877.685   -14018.864   -14018.864    273.12029    273.12029    47928.538    47928.538   -2718.1196   -2718.1196 
   14000   -13878.513   -13878.513   -14019.441   -14019.441    272.63585    272.63585    47869.965    47869.965   -1011.5509   -1011.5509 
Loop time of 23.3799 on 1 procs for 1000 steps with 4000 atoms

Performance: 3.695 ns/day, 6.494 hours/ns, 42.772 timesteps/s
50.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 22.909     | 22.909     | 22.909     |   0.0 | 97.99
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.073613   | 0.073613   | 0.073613   |   0.0 |  0.31
Output  | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 |   0.0 |  0.00
Modify  | 0.35603    | 0.35603    | 0.35603    |   0.0 |  1.52
Other   |            | 0.04137    |            |       |  0.18

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:  582516 ave 582516 max 582516 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 582516
Ave neighs/atom = 145.629
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 273.434290203281, Press = 7.09537078436584
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.48 | 5.48 | 5.48 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   14000   -13878.513   -13878.513   -14019.441   -14019.441    272.63585    272.63585    47869.965    47869.965   -1011.5509   -1011.5509 
   15000   -13875.036   -13875.036   -14018.786   -14018.786    278.09449    278.09449    47820.833    47820.833     536.3946     536.3946 
Loop time of 23.4496 on 1 procs for 1000 steps with 4000 atoms

Performance: 3.684 ns/day, 6.514 hours/ns, 42.645 timesteps/s
49.9% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 22.939     | 22.939     | 22.939     |   0.0 | 97.82
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.1638     | 0.1638     | 0.1638     |   0.0 |  0.70
Output  | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 |   0.0 |  0.00
Modify  | 0.32575    | 0.32575    | 0.32575    |   0.0 |  1.39
Other   |            | 0.02128    |            |       |  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:  583630 ave 583630 max 583630 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 583630
Ave neighs/atom = 145.907
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 273.231198854014, Press = 2.05073313818402
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.48 | 5.48 | 5.48 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   15000   -13875.036   -13875.036   -14018.786   -14018.786    278.09449    278.09449    47820.833    47820.833     536.3946     536.3946 
   16000   -13877.681   -13877.681   -14019.264   -14019.264    273.90227    273.90227    47817.103    47817.103    506.46934    506.46934 
Loop time of 21.4728 on 1 procs for 1000 steps with 4000 atoms

Performance: 4.024 ns/day, 5.965 hours/ns, 46.570 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    | 21.008     | 21.008     | 21.008     |   0.0 | 97.84
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.15545    | 0.15545    | 0.15545    |   0.0 |  0.72
Output  | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 |   0.0 |  0.00
Modify  | 0.28763    | 0.28763    | 0.28763    |   0.0 |  1.34
Other   |            | 0.02153    |            |       |  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:  584150 ave 584150 max 584150 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 584150
Ave neighs/atom = 146.037
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 273.18906728086, Press = -1.00213237327254
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.48 | 5.48 | 5.48 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   16000   -13877.681   -13877.681   -14019.264   -14019.264    273.90227    273.90227    47817.103    47817.103    506.46934    506.46934 
   17000    -13872.93    -13872.93   -14015.374   -14015.374    275.56849    275.56849    47876.556    47876.556   -787.09284   -787.09284 
Loop time of 25.1552 on 1 procs for 1000 steps with 4000 atoms

Performance: 3.435 ns/day, 6.988 hours/ns, 39.753 timesteps/s
46.1% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 24.453     | 24.453     | 24.453     |   0.0 | 97.21
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.13382    | 0.13382    | 0.13382    |   0.0 |  0.53
Output  | 2.718e-05  | 2.718e-05  | 2.718e-05  |   0.0 |  0.00
Modify  | 0.5169     | 0.5169     | 0.5169     |   0.0 |  2.05
Other   |            | 0.05134    |            |       |  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:  584838 ave 584838 max 584838 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 584838
Ave neighs/atom = 146.209
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 273.268631167163, Press = -1.6182382618366
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.48 | 5.48 | 5.48 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   17000    -13872.93    -13872.93   -14015.374   -14015.374    275.56849    275.56849    47876.556    47876.556   -787.09284   -787.09284 
   18000   -13878.441   -13878.441   -14017.235   -14017.235    268.50606    268.50606    47877.437    47877.437   -1109.7583   -1109.7583 
Loop time of 26.6258 on 1 procs for 1000 steps with 4000 atoms

Performance: 3.245 ns/day, 7.396 hours/ns, 37.558 timesteps/s
43.8% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 26.02      | 26.02      | 26.02      |   0.0 | 97.73
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.15365    | 0.15365    | 0.15365    |   0.0 |  0.58
Output  | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 |   0.0 |  0.00
Modify  | 0.4107     | 0.4107     | 0.4107     |   0.0 |  1.54
Other   |            | 0.0411     |            |       |  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:  583850 ave 583850 max 583850 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 583850
Ave neighs/atom = 145.963
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 273.286554693898, Press = 1.69671675435196
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.48 | 5.48 | 5.48 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   18000   -13878.441   -13878.441   -14017.235   -14017.235    268.50606    268.50606    47877.437    47877.437   -1109.7583   -1109.7583 
   19000   -13875.065   -13875.065   -14018.629   -14018.629      277.735      277.735    47813.666    47813.666    769.83981    769.83981 
Loop time of 26.5149 on 1 procs for 1000 steps with 4000 atoms

Performance: 3.259 ns/day, 7.365 hours/ns, 37.715 timesteps/s
43.7% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 26.091     | 26.091     | 26.091     |   0.0 | 98.40
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.075385   | 0.075385   | 0.075385   |   0.0 |  0.28
Output  | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 |   0.0 |  0.00
Modify  | 0.32752    | 0.32752    | 0.32752    |   0.0 |  1.24
Other   |            | 0.02104    |            |       |  0.08

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:  583818 ave 583818 max 583818 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 583818
Ave neighs/atom = 145.954
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 273.228382422509, Press = 5.29460144925086
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.48 | 5.48 | 5.48 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   19000   -13875.065   -13875.065   -14018.629   -14018.629      277.735      277.735    47813.666    47813.666    769.83981    769.83981 
   20000   -13873.992   -13873.992   -14015.643   -14015.643    274.03294    274.03294    47773.188    47773.188    2186.2465    2186.2465 
Loop time of 26.2508 on 1 procs for 1000 steps with 4000 atoms

Performance: 3.291 ns/day, 7.292 hours/ns, 38.094 timesteps/s
44.3% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 25.693     | 25.693     | 25.693     |   0.0 | 97.88
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.10734    | 0.10734    | 0.10734    |   0.0 |  0.41
Output  | 3.4809e-05 | 3.4809e-05 | 3.4809e-05 |   0.0 |  0.00
Modify  | 0.42885    | 0.42885    | 0.42885    |   0.0 |  1.63
Other   |            | 0.02118    |            |       |  0.08

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:  584296 ave 584296 max 584296 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 584296
Ave neighs/atom = 146.074
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 273.136937071053, Press = 0.554075151597118
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.48 | 5.48 | 5.48 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   20000   -13873.992   -13873.992   -14015.643   -14015.643    274.03294    274.03294    47773.188    47773.188    2186.2465    2186.2465 
   21000   -13879.644   -13879.644   -14018.656   -14018.656    268.92792    268.92792    47825.531    47825.531     359.9886     359.9886 
Loop time of 26.7068 on 1 procs for 1000 steps with 4000 atoms

Performance: 3.235 ns/day, 7.419 hours/ns, 37.444 timesteps/s
43.7% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 26.139     | 26.139     | 26.139     |   0.0 | 97.88
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.11748    | 0.11748    | 0.11748    |   0.0 |  0.44
Output  | 3.9101e-05 | 3.9101e-05 | 3.9101e-05 |   0.0 |  0.00
Modify  | 0.42853    | 0.42853    | 0.42853    |   0.0 |  1.60
Other   |            | 0.02136    |            |       |  0.08

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:  585652 ave 585652 max 585652 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 585652
Ave neighs/atom = 146.413
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 273.108577045933, Press = -2.39917893453586
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.48 | 5.48 | 5.48 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   21000   -13879.644   -13879.644   -14018.656   -14018.656    268.92792    268.92792    47825.531    47825.531     359.9886     359.9886 
   22000   -13873.071   -13873.071   -14016.194   -14016.194    276.88151    276.88151    47897.297    47897.297   -1410.5497   -1410.5497 
Loop time of 26.4255 on 1 procs for 1000 steps with 4000 atoms

Performance: 3.270 ns/day, 7.340 hours/ns, 37.842 timesteps/s
44.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 25.873     | 25.873     | 25.873     |   0.0 | 97.91
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.22331    | 0.22331    | 0.22331    |   0.0 |  0.85
Output  | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 |   0.0 |  0.00
Modify  | 0.28782    | 0.28782    | 0.28782    |   0.0 |  1.09
Other   |            | 0.04107    |            |       |  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:  584056 ave 584056 max 584056 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 584056
Ave neighs/atom = 146.014
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 273.048504102235, Press = -0.622416771124572
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.48 | 5.48 | 5.48 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   22000   -13873.071   -13873.071   -14016.194   -14016.194    276.88151    276.88151    47897.297    47897.297   -1410.5497   -1410.5497 
   23000   -13878.229   -13878.229   -14019.762   -14019.762    273.80596    273.80596     47859.14     47859.14   -759.13313   -759.13313 
Loop time of 26.6716 on 1 procs for 1000 steps with 4000 atoms

Performance: 3.239 ns/day, 7.409 hours/ns, 37.493 timesteps/s
43.5% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 26.069     | 26.069     | 26.069     |   0.0 | 97.74
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.13358    | 0.13358    | 0.13358    |   0.0 |  0.50
Output  | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 |   0.0 |  0.00
Modify  | 0.40781    | 0.40781    | 0.40781    |   0.0 |  1.53
Other   |            | 0.06127    |            |       |  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:  583132 ave 583132 max 583132 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 583132
Ave neighs/atom = 145.783
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 273.035047492757, Press = 0.951787903511123
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.48 | 5.48 | 5.48 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   23000   -13878.229   -13878.229   -14019.762   -14019.762    273.80596    273.80596     47859.14     47859.14   -759.13313   -759.13313 
   24000   -13874.499   -13874.499   -14016.146   -14016.146    274.02655    274.02655    47830.011    47830.011    473.12969    473.12969 
Loop time of 26.7874 on 1 procs for 1000 steps with 4000 atoms

Performance: 3.225 ns/day, 7.441 hours/ns, 37.331 timesteps/s
43.6% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 26.364     | 26.364     | 26.364     |   0.0 | 98.42
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.092997   | 0.092997   | 0.092997   |   0.0 |  0.35
Output  | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 |   0.0 |  0.00
Modify  | 0.30856    | 0.30856    | 0.30856    |   0.0 |  1.15
Other   |            | 0.02154    |            |       |  0.08

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:  583838 ave 583838 max 583838 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 583838
Ave neighs/atom = 145.959
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 273.04998726279, Press = 0.807264991073756
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.48 | 5.48 | 5.48 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   24000   -13874.499   -13874.499   -14016.146   -14016.146    274.02655    274.02655    47830.011    47830.011    473.12969    473.12969 
   25000   -13877.223   -13877.223   -14017.393   -14017.393    271.16868    271.16868    47830.292    47830.292    289.63213    289.63213 
Loop time of 29.9297 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.887 ns/day, 8.314 hours/ns, 33.412 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    | 29.267     | 29.267     | 29.267     |   0.0 | 97.79
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.1468     | 0.1468     | 0.1468     |   0.0 |  0.49
Output  | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 |   0.0 |  0.00
Modify  | 0.45444    | 0.45444    | 0.45444    |   0.0 |  1.52
Other   |            | 0.06119    |            |       |  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:  584912 ave 584912 max 584912 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 584912
Ave neighs/atom = 146.228
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
jump SELF break

# Write final averaged volume to file if temperature and volume have converged; otherwise wirte a
# flag to indicate non-convergence.
variable      myStep equal step
if "${myStep} < 2000000" then "print '${V}'  file output/vol_T273.15.out"  else  "print 'not_converged'  file output/vol_T273.15.out"
print '${V}'  file output/vol_T273.15.out
47843.1124484918

print "LAMMPS calculation completed"
LAMMPS calculation completed
quit 0