# 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 2.8553245961666107*${_u_distance}
variable latticeconst_converted equal 2.8553245961666107*1
lattice       bcc  ${latticeconst_converted}
lattice       bcc  2.85532459616661
Lattice spacing in x,y,z = 2.85532 2.85532 2.85532
region        simbox  block 0 10 0 10 0 10 units lattice
create_box    1 simbox
Created orthogonal box = (0 0 0) to (28.5532 28.5532 28.5532)
  1 by 1 by 1 MPI processor grid
create_atoms  1 box
Created 2000 atoms
  create_atoms CPU = 0.00029397 secs

variable mass_converted equal 55.845*${_u_mass}
variable mass_converted equal 55.845*1

# specify which KIM Model to use
pair_style hybrid/overlay eam/alloy eam/fs
pair_coeff * * eam/alloy ./SM_699257350704_000-files/b'FeCrW_d.eam.alloy' Fe
pair_coeff * * eam/fs ./SM_699257350704_000-files/b'FeCrW_s.eam.fs' Fe
mass          1 ${mass_converted}
mass          1 55.845

# initial volume
variable      v equal vol      # assign formula
variable      V0 equal ${v}    # evaluate initial value
variable      V0 equal 23279.1146518723    
variable      V0_metal equal ${V0}/(${_u_distance}*${_u_distance}*${_u_distance})
variable      V0_metal equal 23279.1146518723/(${_u_distance}*${_u_distance}*${_u_distance})
variable      V0_metal equal 23279.1146518723/(1*${_u_distance}*${_u_distance})
variable      V0_metal equal 23279.1146518723/(1*1*${_u_distance})
variable      V0_metal equal 23279.1146518723/(1*1*1)
variable      V0_metal_times1000 equal ${V0_metal}*1000
variable      V0_metal_times1000 equal 23279.1146518723*1000

print "Initial system volume: ${V0_metal} Angstroms^3"
Initial system volume: 23279.1146518723 Angstroms^3

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

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

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

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

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

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

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

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

# Run a simulation for at most 2000*1000 timesteps. At each 1000th time step, check
# whether the temperature and pressure have converged. If yes, break.
label top
variable a loop 2000
run 1000
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 7.3
  ghost atom cutoff = 7.3
  binsize = 3.65, bins = 8 8 8
  2 neighbor lists, perpetual/occasional/extra = 2 0 0
  (1) pair eam/alloy, perpetual
      attributes: half, newton on
      pair build: half/bin/atomonly/newton
      stencil: half/bin/3d/newton
      bin: standard
  (2) pair eam/fs, perpetual, copy from (1)
      attributes: half, newton on
      pair build: copy
      stencil: none
      bin: none
Per MPI rank memory allocation (min/avg/max) = 4.952 | 4.952 | 4.952 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
       0   -8158.7872   -8158.7872   -8244.8702   -8244.8702       333.15       333.15    23279.115    23279.115    3949.7952    3949.7952 
    1000   -8066.9646   -8066.9646   -8147.5701   -8147.5701    311.95135    311.95135    23388.023    23388.023   -138.81875   -138.81875 
Loop time of 30.2203 on 1 procs for 1000 steps with 2000 atoms

Performance: 2.859 ns/day, 8.395 hours/ns, 33.090 timesteps/s
28.3% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 29.716     | 29.716     | 29.716     |   0.0 | 98.33
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.10735    | 0.10735    | 0.10735    |   0.0 |  0.36
Output  | 3.9816e-05 | 3.9816e-05 | 3.9816e-05 |   0.0 |  0.00
Modify  | 0.29351    | 0.29351    | 0.29351    |   0.0 |  0.97
Other   |            | 0.1032     |            |       |  0.34

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5471 ave 5471 max 5471 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    136000 ave 136000 max 136000 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 136000
Ave neighs/atom = 68
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) = 4.952 | 4.952 | 4.952 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    1000   -8066.9646   -8066.9646   -8147.5701   -8147.5701    311.95135    311.95135    23388.023    23388.023   -138.81875   -138.81875 
    2000    -8067.406    -8067.406   -8151.8257   -8151.8257    326.71273    326.71273    23373.822    23373.822    1006.0057    1006.0057 
Loop time of 38.408 on 1 procs for 1000 steps with 2000 atoms

Performance: 2.250 ns/day, 10.669 hours/ns, 26.036 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    | 37.735     | 37.735     | 37.735     |   0.0 | 98.25
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.15024    | 0.15024    | 0.15024    |   0.0 |  0.39
Output  | 3.8147e-05 | 3.8147e-05 | 3.8147e-05 |   0.0 |  0.00
Modify  | 0.47986    | 0.47986    | 0.47986    |   0.0 |  1.25
Other   |            | 0.04313    |            |       |  0.11

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5419 ave 5419 max 5419 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    139487 ave 139487 max 139487 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 139487
Ave neighs/atom = 69.7435
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) = 4.952 | 4.952 | 4.952 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    2000    -8067.406    -8067.406   -8151.8257   -8151.8257    326.71273    326.71273    23373.822    23373.822    1006.0057    1006.0057 
    3000   -8067.6418   -8067.6418   -8151.4448   -8151.4448    324.32643    324.32643    23397.433    23397.433   -898.79563   -898.79563 
Loop time of 37.8873 on 1 procs for 1000 steps with 2000 atoms

Performance: 2.280 ns/day, 10.524 hours/ns, 26.394 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    | 37.369     | 37.369     | 37.369     |   0.0 | 98.63
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.12506    | 0.12506    | 0.12506    |   0.0 |  0.33
Output  | 4.1962e-05 | 4.1962e-05 | 4.1962e-05 |   0.0 |  0.00
Modify  | 0.32005    | 0.32005    | 0.32005    |   0.0 |  0.84
Other   |            | 0.07361    |            |       |  0.19

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5451 ave 5451 max 5451 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    139069 ave 139069 max 139069 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 139069
Ave neighs/atom = 69.5345
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) = 4.952 | 4.952 | 4.952 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    3000   -8067.6418   -8067.6418   -8151.4448   -8151.4448    324.32643    324.32643    23397.433    23397.433   -898.79563   -898.79563 
    4000   -8066.5247   -8066.5247   -8154.0573   -8154.0573    338.76008    338.76008    23352.221    23352.221    2803.7999    2803.7999 
Loop time of 36.5424 on 1 procs for 1000 steps with 2000 atoms

Performance: 2.364 ns/day, 10.151 hours/ns, 27.365 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    | 36.134     | 36.134     | 36.134     |   0.0 | 98.88
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.15424    | 0.15424    | 0.15424    |   0.0 |  0.42
Output  | 4.1962e-05 | 4.1962e-05 | 4.1962e-05 |   0.0 |  0.00
Modify  | 0.24103    | 0.24103    | 0.24103    |   0.0 |  0.66
Other   |            | 0.01297    |            |       |  0.04

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5440 ave 5440 max 5440 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    139105 ave 139105 max 139105 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 139105
Ave neighs/atom = 69.5525
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) = 4.952 | 4.952 | 4.952 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    4000   -8066.5247   -8066.5247   -8154.0573   -8154.0573    338.76008    338.76008    23352.221    23352.221    2803.7999    2803.7999 
    5000   -8068.1393   -8068.1393   -8155.4632   -8155.4632    337.95221    337.95221    23435.806    23435.806   -3212.1278   -3212.1278 
Loop time of 35.7207 on 1 procs for 1000 steps with 2000 atoms

Performance: 2.419 ns/day, 9.922 hours/ns, 27.995 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    | 35.203     | 35.203     | 35.203     |   0.0 | 98.55
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.29564    | 0.29564    | 0.29564    |   0.0 |  0.83
Output  | 2.2888e-05 | 2.2888e-05 | 2.2888e-05 |   0.0 |  0.00
Modify  | 0.20967    | 0.20967    | 0.20967    |   0.0 |  0.59
Other   |            | 0.01286    |            |       |  0.04

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5451 ave 5451 max 5451 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    139195 ave 139195 max 139195 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 139195
Ave neighs/atom = 69.5975
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 333.563105474099, Press = -122.520449325896
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.952 | 4.952 | 4.952 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    5000   -8068.1393   -8068.1393   -8155.4632   -8155.4632    337.95221    337.95221    23435.806    23435.806   -3212.1278   -3212.1278 
    6000    -8065.912    -8065.912     -8152.29     -8152.29    334.29154    334.29154     23333.27     23333.27    3412.3259    3412.3259 
Loop time of 35.6285 on 1 procs for 1000 steps with 2000 atoms

Performance: 2.425 ns/day, 9.897 hours/ns, 28.067 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    | 34.951     | 34.951     | 34.951     |   0.0 | 98.10
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.1229     | 0.1229     | 0.1229     |   0.0 |  0.34
Output  | 2.3127e-05 | 2.3127e-05 | 2.3127e-05 |   0.0 |  0.00
Modify  | 0.51164    | 0.51164    | 0.51164    |   0.0 |  1.44
Other   |            | 0.04261    |            |       |  0.12

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5453 ave 5453 max 5453 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    138531 ave 138531 max 138531 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 138531
Ave neighs/atom = 69.2655
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 = 332.358237221405, Press = -16.4352106174604
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.952 | 4.952 | 4.952 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    6000    -8065.912    -8065.912     -8152.29     -8152.29    334.29154    334.29154     23333.27     23333.27    3412.3259    3412.3259 
    7000   -8064.0748   -8064.0748   -8147.9905   -8147.9905    324.76232    324.76232    23412.475    23412.475   -1422.0036   -1422.0036 
Loop time of 36.0032 on 1 procs for 1000 steps with 2000 atoms

Performance: 2.400 ns/day, 10.001 hours/ns, 27.775 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    | 35.365     | 35.365     | 35.365     |   0.0 | 98.23
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.063251   | 0.063251   | 0.063251   |   0.0 |  0.18
Output  | 2.2888e-05 | 2.2888e-05 | 2.2888e-05 |   0.0 |  0.00
Modify  | 0.53183    | 0.53183    | 0.53183    |   0.0 |  1.48
Other   |            | 0.04312    |            |       |  0.12

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5439 ave 5439 max 5439 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    139574 ave 139574 max 139574 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 139574
Ave neighs/atom = 69.787
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 = 332.398775351599, Press = 6.34790886345254
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.952 | 4.952 | 4.952 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    7000   -8064.0748   -8064.0748   -8147.9905   -8147.9905    324.76232    324.76232    23412.475    23412.475   -1422.0036   -1422.0036 
    8000   -8068.6488   -8068.6488   -8152.0471   -8152.0471    322.76014    322.76014    23382.025    23382.025    171.45795    171.45795 
Loop time of 35.0197 on 1 procs for 1000 steps with 2000 atoms

Performance: 2.467 ns/day, 9.728 hours/ns, 28.555 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    | 34.603     | 34.603     | 34.603     |   0.0 | 98.81
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.032658   | 0.032658   | 0.032658   |   0.0 |  0.09
Output  | 2.9802e-05 | 2.9802e-05 | 2.9802e-05 |   0.0 |  0.00
Modify  | 0.37158    | 0.37158    | 0.37158    |   0.0 |  1.06
Other   |            | 0.01258    |            |       |  0.04

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5432 ave 5432 max 5432 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    138965 ave 138965 max 138965 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 138965
Ave neighs/atom = 69.4825
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 333.381521776719, Press = 2.9116768946197
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.952 | 4.952 | 4.952 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    8000   -8068.6488   -8068.6488   -8152.0471   -8152.0471    322.76014    322.76014    23382.025    23382.025    171.45795    171.45795 
    9000     -8061.83     -8061.83   -8149.3236   -8149.3236    338.60952    338.60952     23409.79     23409.79   -945.06681   -945.06681 
Loop time of 35.1187 on 1 procs for 1000 steps with 2000 atoms

Performance: 2.460 ns/day, 9.755 hours/ns, 28.475 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    | 34.561     | 34.561     | 34.561     |   0.0 | 98.41
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.1227     | 0.1227     | 0.1227     |   0.0 |  0.35
Output  | 2.3127e-05 | 2.3127e-05 | 2.3127e-05 |   0.0 |  0.00
Modify  | 0.42223    | 0.42223    | 0.42223    |   0.0 |  1.20
Other   |            | 0.01272    |            |       |  0.04

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5444 ave 5444 max 5444 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    139199 ave 139199 max 139199 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 139199
Ave neighs/atom = 69.5995
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 333.840031093189, Press = 0.0980913702209635
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.952 | 4.952 | 4.952 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    9000     -8061.83     -8061.83   -8149.3236   -8149.3236    338.60952    338.60952     23409.79     23409.79   -945.06681   -945.06681 
   10000   -8069.0501   -8069.0501    -8153.808    -8153.808    328.02189    328.02189    23370.899    23370.899    831.95666    831.95666 
Loop time of 35.5427 on 1 procs for 1000 steps with 2000 atoms

Performance: 2.431 ns/day, 9.873 hours/ns, 28.135 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    | 34.935     | 34.935     | 34.935     |   0.0 | 98.29
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.12307    | 0.12307    | 0.12307    |   0.0 |  0.35
Output  | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 |   0.0 |  0.00
Modify  | 0.35149    | 0.35149    | 0.35149    |   0.0 |  0.99
Other   |            | 0.1328     |            |       |  0.37

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5443 ave 5443 max 5443 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    138898 ave 138898 max 138898 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 138898
Ave neighs/atom = 69.449
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 = 334.021970178565, Press = -0.926810846034123
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.952 | 4.952 | 4.952 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   10000   -8069.0501   -8069.0501    -8153.808    -8153.808    328.02189    328.02189    23370.899    23370.899    831.95666    831.95666 
   11000    -8067.478    -8067.478   -8150.9579   -8150.9579    323.07607    323.07607    23432.402    23432.402   -2775.7513   -2775.7513 
Loop time of 35.4561 on 1 procs for 1000 steps with 2000 atoms

Performance: 2.437 ns/day, 9.849 hours/ns, 28.204 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    | 34.858     | 34.858     | 34.858     |   0.0 | 98.31
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.1536     | 0.1536     | 0.1536     |   0.0 |  0.43
Output  | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 |   0.0 |  0.00
Modify  | 0.3914     | 0.3914     | 0.3914     |   0.0 |  1.10
Other   |            | 0.05283    |            |       |  0.15

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5462 ave 5462 max 5462 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    138998 ave 138998 max 138998 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 138998
Ave neighs/atom = 69.499
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 333.814702868568, Press = 3.92485130741111
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.952 | 4.952 | 4.952 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   11000    -8067.478    -8067.478   -8150.9579   -8150.9579    323.07607    323.07607    23432.402    23432.402   -2775.7513   -2775.7513 
   12000   -8069.5084   -8069.5084   -8156.7861   -8156.7861    337.77392    337.77392    23354.399    23354.399    1920.7803    1920.7803 
Loop time of 35.2587 on 1 procs for 1000 steps with 2000 atoms

Performance: 2.450 ns/day, 9.794 hours/ns, 28.362 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    | 34.762     | 34.762     | 34.762     |   0.0 | 98.59
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.12268    | 0.12268    | 0.12268    |   0.0 |  0.35
Output  | 2.8849e-05 | 2.8849e-05 | 2.8849e-05 |   0.0 |  0.00
Modify  | 0.3315     | 0.3315     | 0.3315     |   0.0 |  0.94
Other   |            | 0.0428     |            |       |  0.12

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5444 ave 5444 max 5444 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    138946 ave 138946 max 138946 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 138946
Ave neighs/atom = 69.473
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 333.254187901934, Press = 0.555421903850366
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.952 | 4.952 | 4.952 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   12000   -8069.5084   -8069.5084   -8156.7861   -8156.7861    337.77392    337.77392    23354.399    23354.399    1920.7803    1920.7803 
   13000   -8067.1502   -8067.1502   -8153.3817   -8153.3817    333.72475    333.72475    23421.565    23421.565   -2184.3175   -2184.3175 
Loop time of 34.9918 on 1 procs for 1000 steps with 2000 atoms

Performance: 2.469 ns/day, 9.720 hours/ns, 28.578 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    | 34.534     | 34.534     | 34.534     |   0.0 | 98.69
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.063143   | 0.063143   | 0.063143   |   0.0 |  0.18
Output  | 2.1935e-05 | 2.1935e-05 | 2.1935e-05 |   0.0 |  0.00
Modify  | 0.35136    | 0.35136    | 0.35136    |   0.0 |  1.00
Other   |            | 0.04291    |            |       |  0.12

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5458 ave 5458 max 5458 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    138887 ave 138887 max 138887 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 138887
Ave neighs/atom = 69.4435
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 333.196086686692, Press = 2.76666551677778
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.952 | 4.952 | 4.952 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   13000   -8067.1502   -8067.1502   -8153.3817   -8153.3817    333.72475    333.72475    23421.565    23421.565   -2184.3175   -2184.3175 
   14000   -8064.5301   -8064.5301   -8152.7001   -8152.7001    341.22732    341.22732    23344.333    23344.333    2870.6925    2870.6925 
Loop time of 35.323 on 1 procs for 1000 steps with 2000 atoms

Performance: 2.446 ns/day, 9.812 hours/ns, 28.310 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    | 34.905     | 34.905     | 34.905     |   0.0 | 98.82
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.063035   | 0.063035   | 0.063035   |   0.0 |  0.18
Output  | 3.0041e-05 | 3.0041e-05 | 3.0041e-05 |   0.0 |  0.00
Modify  | 0.34178    | 0.34178    | 0.34178    |   0.0 |  0.97
Other   |            | 0.01284    |            |       |  0.04

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5445 ave 5445 max 5445 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    138841 ave 138841 max 138841 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 138841
Ave neighs/atom = 69.4205
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 333.276007153834, Press = 1.40959931875498
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.952 | 4.952 | 4.952 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   14000   -8064.5301   -8064.5301   -8152.7001   -8152.7001    341.22732    341.22732    23344.333    23344.333    2870.6925    2870.6925 
   15000    -8068.716    -8068.716   -8152.6644   -8152.6644    324.88887    324.88887    23427.508    23427.508   -2977.2128   -2977.2128 
Loop time of 35.2091 on 1 procs for 1000 steps with 2000 atoms

Performance: 2.454 ns/day, 9.780 hours/ns, 28.402 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    | 34.583     | 34.583     | 34.583     |   0.0 | 98.22
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.14269    | 0.14269    | 0.14269    |   0.0 |  0.41
Output  | 2.8849e-05 | 2.8849e-05 | 2.8849e-05 |   0.0 |  0.00
Modify  | 0.44133    | 0.44133    | 0.44133    |   0.0 |  1.25
Other   |            | 0.04257    |            |       |  0.12

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5442 ave 5442 max 5442 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    139183 ave 139183 max 139183 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 139183
Ave neighs/atom = 69.5915
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 333.550509448399, Press = 1.90017147424135
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.952 | 4.952 | 4.952 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   15000    -8068.716    -8068.716   -8152.6644   -8152.6644    324.88887    324.88887    23427.508    23427.508   -2977.2128   -2977.2128 
   16000   -8065.9196   -8065.9196     -8153.16     -8153.16    337.62949    337.62949    23341.485    23341.485    3452.4617    3452.4617 
Loop time of 35.2013 on 1 procs for 1000 steps with 2000 atoms

Performance: 2.454 ns/day, 9.778 hours/ns, 28.408 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    | 34.703     | 34.703     | 34.703     |   0.0 | 98.58
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.093313   | 0.093313   | 0.093313   |   0.0 |  0.27
Output  | 3.0041e-05 | 3.0041e-05 | 3.0041e-05 |   0.0 |  0.00
Modify  | 0.33218    | 0.33218    | 0.33218    |   0.0 |  0.94
Other   |            | 0.07272    |            |       |  0.21

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5437 ave 5437 max 5437 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    138823 ave 138823 max 138823 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 138823
Ave neighs/atom = 69.4115
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 333.536308839059, Press = -2.12854688764729
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.952 | 4.952 | 4.952 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   16000   -8065.9196   -8065.9196     -8153.16     -8153.16    337.62949    337.62949    23341.485    23341.485    3452.4617    3452.4617 
   17000   -8069.9962   -8069.9962   -8154.9564   -8154.9564    328.80454    328.80454    23407.027    23407.027   -1411.9697   -1411.9697 
Loop time of 35.3791 on 1 procs for 1000 steps with 2000 atoms

Performance: 2.442 ns/day, 9.828 hours/ns, 28.265 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    | 35.004     | 35.004     | 35.004     |   0.0 | 98.94
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.12281    | 0.12281    | 0.12281    |   0.0 |  0.35
Output  | 3.0994e-05 | 3.0994e-05 | 3.0994e-05 |   0.0 |  0.00
Modify  | 0.24005    | 0.24005    | 0.24005    |   0.0 |  0.68
Other   |            | 0.01263    |            |       |  0.04

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5444 ave 5444 max 5444 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    139376 ave 139376 max 139376 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 139376
Ave neighs/atom = 69.688
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 333.631076864247, Press = 4.47486408665326
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.952 | 4.952 | 4.952 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   17000   -8069.9962   -8069.9962   -8154.9564   -8154.9564    328.80454    328.80454    23407.027    23407.027   -1411.9697   -1411.9697 
   18000    -8066.769    -8066.769   -8152.2248   -8152.2248    330.72256    330.72256    23366.152    23366.152      1457.94      1457.94 
Loop time of 34.8627 on 1 procs for 1000 steps with 2000 atoms

Performance: 2.478 ns/day, 9.684 hours/ns, 28.684 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    | 34.277     | 34.277     | 34.277     |   0.0 | 98.32
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.15276    | 0.15276    | 0.15276    |   0.0 |  0.44
Output  | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 |   0.0 |  0.00
Modify  | 0.39016    | 0.39016    | 0.39016    |   0.0 |  1.12
Other   |            | 0.04232    |            |       |  0.12

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5452 ave 5452 max 5452 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    138761 ave 138761 max 138761 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 138761
Ave neighs/atom = 69.3805
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 333.539547366041, Press = -0.712063266228479
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.952 | 4.952 | 4.952 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   18000    -8066.769    -8066.769   -8152.2248   -8152.2248    330.72256    330.72256    23366.152    23366.152      1457.94      1457.94 
   19000   -8066.2461   -8066.2461   -8151.4898   -8151.4898    329.90203    329.90203    23404.353    23404.353   -1151.8128   -1151.8128 
Loop time of 34.7151 on 1 procs for 1000 steps with 2000 atoms

Performance: 2.489 ns/day, 9.643 hours/ns, 28.806 timesteps/s
24.9% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 34.24      | 34.24      | 34.24      |   0.0 | 98.63
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.091878   | 0.091878   | 0.091878   |   0.0 |  0.26
Output  | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 |   0.0 |  0.00
Modify  | 0.34076    | 0.34076    | 0.34076    |   0.0 |  0.98
Other   |            | 0.04247    |            |       |  0.12

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5457 ave 5457 max 5457 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    139067 ave 139067 max 139067 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 139067
Ave neighs/atom = 69.5335
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 333.329115989505, Press = 1.99609209901476
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.952 | 4.952 | 4.952 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   19000   -8066.2461   -8066.2461   -8151.4898   -8151.4898    329.90203    329.90203    23404.353    23404.353   -1151.8128   -1151.8128 
   20000   -8067.9497   -8067.9497   -8153.4848   -8153.4848    331.02962    331.02962    23370.441    23370.441    1092.0525    1092.0525 
Loop time of 34.995 on 1 procs for 1000 steps with 2000 atoms

Performance: 2.469 ns/day, 9.721 hours/ns, 28.576 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    | 34.539     | 34.539     | 34.539     |   0.0 | 98.70
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.12252    | 0.12252    | 0.12252    |   0.0 |  0.35
Output  | 2.8849e-05 | 2.8849e-05 | 2.8849e-05 |   0.0 |  0.00
Modify  | 0.26104    | 0.26104    | 0.26104    |   0.0 |  0.75
Other   |            | 0.07276    |            |       |  0.21

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5454 ave 5454 max 5454 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    138986 ave 138986 max 138986 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 138986
Ave neighs/atom = 69.493
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 333.336965835927, Press = -0.672886007101837
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.952 | 4.952 | 4.952 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   20000   -8067.9497   -8067.9497   -8153.4848   -8153.4848    331.02962    331.02962    23370.441    23370.441    1092.0525    1092.0525 
   21000   -8065.4718   -8065.4718   -8152.8647   -8152.8647    338.21963    338.21963    23427.273    23427.273   -2381.0421   -2381.0421 
Loop time of 35.0077 on 1 procs for 1000 steps with 2000 atoms

Performance: 2.468 ns/day, 9.724 hours/ns, 28.565 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    | 34.45      | 34.45      | 34.45      |   0.0 | 98.41
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.18268    | 0.18268    | 0.18268    |   0.0 |  0.52
Output  | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 |   0.0 |  0.00
Modify  | 0.3627     | 0.3627     | 0.3627     |   0.0 |  1.04
Other   |            | 0.01256    |            |       |  0.04

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5450 ave 5450 max 5450 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    139052 ave 139052 max 139052 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 139052
Ave neighs/atom = 69.526
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 333.388916772618, Press = 3.28575037619928
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.952 | 4.952 | 4.952 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   21000   -8065.4718   -8065.4718   -8152.8647   -8152.8647    338.21963    338.21963    23427.273    23427.273   -2381.0421   -2381.0421 
   22000   -8070.3089   -8070.3089   -8152.5616   -8152.5616    318.32641    318.32641    23335.116    23335.116    3500.4449    3500.4449 
Loop time of 34.584 on 1 procs for 1000 steps with 2000 atoms

Performance: 2.498 ns/day, 9.607 hours/ns, 28.915 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    | 34.059     | 34.059     | 34.059     |   0.0 | 98.48
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.12229    | 0.12229    | 0.12229    |   0.0 |  0.35
Output  | 3.0041e-05 | 3.0041e-05 | 3.0041e-05 |   0.0 |  0.00
Modify  | 0.36017    | 0.36017    | 0.36017    |   0.0 |  1.04
Other   |            | 0.04247    |            |       |  0.12

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5433 ave 5433 max 5433 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    138732 ave 138732 max 138732 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 138732
Ave neighs/atom = 69.366
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 333.314689318889, Press = -3.71942940165923
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.952 | 4.952 | 4.952 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   22000   -8070.3089   -8070.3089   -8152.5616   -8152.5616    318.32641    318.32641    23335.116    23335.116    3500.4449    3500.4449 
   23000   -8065.1371   -8065.1371   -8152.2597   -8152.2597    337.17365    337.17365     23426.98     23426.98   -2406.8799   -2406.8799 
Loop time of 34.4174 on 1 procs for 1000 steps with 2000 atoms

Performance: 2.510 ns/day, 9.560 hours/ns, 29.055 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    | 33.8       | 33.8       | 33.8       |   0.0 | 98.21
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.15249    | 0.15249    | 0.15249    |   0.0 |  0.44
Output  | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 |   0.0 |  0.00
Modify  | 0.39217    | 0.39217    | 0.39217    |   0.0 |  1.14
Other   |            | 0.07267    |            |       |  0.21

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5437 ave 5437 max 5437 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    139319 ave 139319 max 139319 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 139319
Ave neighs/atom = 69.6595
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 333.27074365944, Press = 2.74063954171844
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.952 | 4.952 | 4.952 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   23000   -8065.1371   -8065.1371   -8152.2597   -8152.2597    337.17365    337.17365     23426.98     23426.98   -2406.8799   -2406.8799 
   24000   -8072.0647   -8072.0647   -8156.6395   -8156.6395    327.31317    327.31317    23348.548    23348.548     2505.948     2505.948 
Loop time of 35.1035 on 1 procs for 1000 steps with 2000 atoms

Performance: 2.461 ns/day, 9.751 hours/ns, 28.487 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    | 34.647     | 34.647     | 34.647     |   0.0 | 98.70
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.092437   | 0.092437   | 0.092437   |   0.0 |  0.26
Output  | 2.8849e-05 | 2.8849e-05 | 2.8849e-05 |   0.0 |  0.00
Modify  | 0.292      | 0.292      | 0.292      |   0.0 |  0.83
Other   |            | 0.07253    |            |       |  0.21

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5439 ave 5439 max 5439 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    138768 ave 138768 max 138768 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 138768
Ave neighs/atom = 69.384
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
jump SELF break

# Write final averaged volume to file if temperature and volume have converged; otherwise wirte a
# flag to indicate non-convergence.
variable      myStep equal step
if "${myStep} < 2000000" then "print '${V}'  file output/vol_T333.15.out"  else  "print 'not_converged'  file output/vol_T333.15.out"
print '${V}'  file output/vol_T333.15.out
23387.5107983563

print "LAMMPS calculation completed"
LAMMPS calculation completed
quit 0