# 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 2.855324625968933*${_u_distance}
variable latticeconst_converted equal 2.855324625968933*1
lattice       bcc  ${latticeconst_converted}
lattice       bcc  2.85532462596893
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 = 0.000283003 secs

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

# specify which KIM Model to use
pair_style    kim EAM_Dynamo_BonnyCastinBullens_2013_FeW__MO_737567242631_000
pair_coeff    * * 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 23279.1153807964    
variable      V0_metal equal ${V0}/(${_u_distance}*${_u_distance}*${_u_distance})
variable      V0_metal equal 23279.1153807964/(${_u_distance}*${_u_distance}*${_u_distance})
variable      V0_metal equal 23279.1153807964/(1*${_u_distance}*${_u_distance})
variable      V0_metal equal 23279.1153807964/(1*1*${_u_distance})
variable      V0_metal equal 23279.1153807964/(1*1*1)
variable      V0_metal_times1000 equal ${V0_metal}*1000
variable      V0_metal_times1000 equal 23279.1153807964*1000

print "Initial system volume: ${V0_metal} Angstroms^3"
Initial system volume: 23279.1153807964 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
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 7.3
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.195 | 4.195 | 4.195 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    3949.7395    3949.7395 
    1000   -8066.9646   -8066.9646   -8147.5701   -8147.5701    311.95136    311.95136    23388.022    23388.022   -138.77019   -138.77019 
Loop time of 25.8823 on 1 procs for 1000 steps with 2000 atoms

Performance: 3.338 ns/day, 7.190 hours/ns, 38.636 timesteps/s
22.8% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 25.254     | 25.254     | 25.254     |   0.0 | 97.57
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.14577    | 0.14577    | 0.14577    |   0.0 |  0.56
Output  | 4.7207e-05 | 4.7207e-05 | 4.7207e-05 |   0.0 |  0.00
Modify  | 0.43945    | 0.43945    | 0.43945    |   0.0 |  1.70
Other   |            | 0.04335    |            |       |  0.17

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:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  272000 ave 272000 max 272000 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 272000
Ave neighs/atom = 136
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) = 4.195 | 4.195 | 4.195 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    311.95136    311.95136    23388.022    23388.022   -138.77019   -138.77019 
    2000    -8067.406    -8067.406   -8151.8256   -8151.8256     326.7127     326.7127    23373.824    23373.824    1005.8916    1005.8916 
Loop time of 26.5258 on 1 procs for 1000 steps with 2000 atoms

Performance: 3.257 ns/day, 7.368 hours/ns, 37.699 timesteps/s
23.3% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 25.909     | 25.909     | 25.909     |   0.0 | 97.68
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.066746   | 0.066746   | 0.066746   |   0.0 |  0.25
Output  | 4.1008e-05 | 4.1008e-05 | 4.1008e-05 |   0.0 |  0.00
Modify  | 0.48609    | 0.48609    | 0.48609    |   0.0 |  1.83
Other   |            | 0.06369    |            |       |  0.24

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:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  278974 ave 278974 max 278974 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 278974
Ave neighs/atom = 139.487
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) = 4.195 | 4.195 | 4.195 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   -8151.8256   -8151.8256     326.7127     326.7127    23373.824    23373.824    1005.8916    1005.8916 
    3000   -8067.6418   -8067.6418   -8151.4449   -8151.4449    324.32646    324.32646    23397.431    23397.431   -898.65449   -898.65449 
Loop time of 28.413 on 1 procs for 1000 steps with 2000 atoms

Performance: 3.041 ns/day, 7.892 hours/ns, 35.195 timesteps/s
22.2% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 27.672     | 27.672     | 27.672     |   0.0 | 97.39
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.12757    | 0.12757    | 0.12757    |   0.0 |  0.45
Output  | 3.6955e-05 | 3.6955e-05 | 3.6955e-05 |   0.0 |  0.00
Modify  | 0.56879    | 0.56879    | 0.56879    |   0.0 |  2.00
Other   |            | 0.04439    |            |       |  0.16

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:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  278138 ave 278138 max 278138 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 278138
Ave neighs/atom = 139.069
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) = 4.195 | 4.195 | 4.195 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   -8151.4449   -8151.4449    324.32646    324.32646    23397.431    23397.431   -898.65449   -898.65449 
    4000   -8066.5247   -8066.5247   -8154.0573   -8154.0573    338.76005    338.76005    23352.223    23352.223    2803.6616    2803.6616 
Loop time of 27.4562 on 1 procs for 1000 steps with 2000 atoms

Performance: 3.147 ns/day, 7.627 hours/ns, 36.422 timesteps/s
22.3% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 26.83      | 26.83      | 26.83      |   0.0 | 97.72
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.21598    | 0.21598    | 0.21598    |   0.0 |  0.79
Output  | 3.7193e-05 | 3.7193e-05 | 3.7193e-05 |   0.0 |  0.00
Modify  | 0.33637    | 0.33637    | 0.33637    |   0.0 |  1.23
Other   |            | 0.07346    |            |       |  0.27

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:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  278210 ave 278210 max 278210 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 278210
Ave neighs/atom = 139.105
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) = 4.195 | 4.195 | 4.195 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    338.76005    338.76005    23352.223    23352.223    2803.6616    2803.6616 
    5000   -8068.1393   -8068.1393   -8155.4632   -8155.4632    337.95221    337.95221    23435.806    23435.806   -3212.1254   -3212.1254 
Loop time of 25.3628 on 1 procs for 1000 steps with 2000 atoms

Performance: 3.407 ns/day, 7.045 hours/ns, 39.428 timesteps/s
24.3% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 24.686     | 24.686     | 24.686     |   0.0 | 97.33
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.22608    | 0.22608    | 0.22608    |   0.0 |  0.89
Output  | 2.8849e-05 | 2.8849e-05 | 2.8849e-05 |   0.0 |  0.00
Modify  | 0.43742    | 0.43742    | 0.43742    |   0.0 |  1.72
Other   |            | 0.01346    |            |       |  0.05

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:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  278390 ave 278390 max 278390 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 278390
Ave neighs/atom = 139.195
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 = 333.563119677181, Press = -122.450633945128
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.195 | 4.195 | 4.195 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   -3212.1254   -3212.1254 
    6000    -8065.912    -8065.912     -8152.29     -8152.29    334.29166    334.29166    23333.262    23333.262    3412.8127    3412.8127 
Loop time of 25.556 on 1 procs for 1000 steps with 2000 atoms

Performance: 3.381 ns/day, 7.099 hours/ns, 39.130 timesteps/s
24.3% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 24.953     | 24.953     | 24.953     |   0.0 | 97.64
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.1265     | 0.1265     | 0.1265     |   0.0 |  0.49
Output  | 2.2888e-05 | 2.2888e-05 | 2.2888e-05 |   0.0 |  0.00
Modify  | 0.43251    | 0.43251    | 0.43251    |   0.0 |  1.69
Other   |            | 0.04366    |            |       |  0.17

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:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  277062 ave 277062 max 277062 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 277062
Ave neighs/atom = 138.531
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 = 332.358237774065, Press = -16.4343357171872
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.195 | 4.195 | 4.195 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    334.29166    334.29166    23333.262    23333.262    3412.8127    3412.8127 
    7000   -8064.0745   -8064.0745   -8147.9905   -8147.9905    324.76327    324.76327    23412.486    23412.486    -1422.671    -1422.671 
Loop time of 25.5295 on 1 procs for 1000 steps with 2000 atoms

Performance: 3.384 ns/day, 7.092 hours/ns, 39.170 timesteps/s
24.7% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 25.057     | 25.057     | 25.057     |   0.0 | 98.15
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.12613    | 0.12613    | 0.12613    |   0.0 |  0.49
Output  | 4.6968e-05 | 4.6968e-05 | 4.6968e-05 |   0.0 |  0.00
Modify  | 0.27256    | 0.27256    | 0.27256    |   0.0 |  1.07
Other   |            | 0.07339    |            |       |  0.29

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:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  279148 ave 279148 max 279148 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 279148
Ave neighs/atom = 139.574
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 = 332.39881077672, Press = 6.35171747238901
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.195 | 4.195 | 4.195 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    7000   -8064.0745   -8064.0745   -8147.9905   -8147.9905    324.76327    324.76327    23412.486    23412.486    -1422.671    -1422.671 
    8000   -8068.6487   -8068.6487   -8152.0471   -8152.0471    322.76049    322.76049    23382.017    23382.017    171.98323    171.98323 
Loop time of 24.231 on 1 procs for 1000 steps with 2000 atoms

Performance: 3.566 ns/day, 6.731 hours/ns, 41.269 timesteps/s
25.7% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 23.47      | 23.47      | 23.47      |   0.0 | 96.86
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.15608    | 0.15608    | 0.15608    |   0.0 |  0.64
Output  | 3.314e-05  | 3.314e-05  | 3.314e-05  |   0.0 |  0.00
Modify  | 0.4913     | 0.4913     | 0.4913     |   0.0 |  2.03
Other   |            | 0.1141     |            |       |  0.47

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:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  277930 ave 277930 max 277930 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 277930
Ave neighs/atom = 138.965
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 = 333.381546746871, Press = 2.91330300295959
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.195 | 4.195 | 4.195 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    8000   -8068.6487   -8068.6487   -8152.0471   -8152.0471    322.76049    322.76049    23382.017    23382.017    171.98323    171.98323 
    9000   -8061.8302   -8061.8302   -8149.3239   -8149.3239    338.60943    338.60943    23409.792    23409.792   -945.24276   -945.24276 
Loop time of 23.136 on 1 procs for 1000 steps with 2000 atoms

Performance: 3.734 ns/day, 6.427 hours/ns, 43.223 timesteps/s
26.5% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 22.618     | 22.618     | 22.618     |   0.0 | 97.76
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.12483    | 0.12483    | 0.12483    |   0.0 |  0.54
Output  | 3.0041e-05 | 3.0041e-05 | 3.0041e-05 |   0.0 |  0.00
Modify  | 0.32005    | 0.32005    | 0.32005    |   0.0 |  1.38
Other   |            | 0.07361    |            |       |  0.32

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:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  278398 ave 278398 max 278398 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 278398
Ave neighs/atom = 139.199
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 = 333.839816774572, Press = 0.0973112439096447
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.195 | 4.195 | 4.195 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    9000   -8061.8302   -8061.8302   -8149.3239   -8149.3239    338.60943    338.60943    23409.792    23409.792   -945.24276   -945.24276 
   10000   -8069.0374   -8069.0374   -8153.8011   -8153.8011    328.04432    328.04432    23370.903    23370.903    832.64692    832.64692 
Loop time of 23.5934 on 1 procs for 1000 steps with 2000 atoms

Performance: 3.662 ns/day, 6.554 hours/ns, 42.385 timesteps/s
25.9% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 23.041     | 23.041     | 23.041     |   0.0 | 97.66
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.10939    | 0.10939    | 0.10939    |   0.0 |  0.46
Output  | 4.9114e-05 | 4.9114e-05 | 4.9114e-05 |   0.0 |  0.00
Modify  | 0.40943    | 0.40943    | 0.40943    |   0.0 |  1.74
Other   |            | 0.0332     |            |       |  0.14

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:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  277796 ave 277796 max 277796 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 277796
Ave neighs/atom = 138.898
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 = 334.02258226783, Press = -0.926001143336041
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.195 | 4.195 | 4.195 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   10000   -8069.0374   -8069.0374   -8153.8011   -8153.8011    328.04432    328.04432    23370.903    23370.903    832.64692    832.64692 
   11000   -8067.3967   -8067.3967   -8150.9158   -8150.9158    323.22738    323.22738    23432.497    23432.497   -2775.7681   -2775.7681 
Loop time of 24.0575 on 1 procs for 1000 steps with 2000 atoms

Performance: 3.591 ns/day, 6.683 hours/ns, 41.567 timesteps/s
25.9% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 23.573     | 23.573     | 23.573     |   0.0 | 97.99
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.096491   | 0.096491   | 0.096491   |   0.0 |  0.40
Output  | 4.6968e-05 | 4.6968e-05 | 4.6968e-05 |   0.0 |  0.00
Modify  | 0.35223    | 0.35223    | 0.35223    |   0.0 |  1.46
Other   |            | 0.03594    |            |       |  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:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  277996 ave 277996 max 277996 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 277996
Ave neighs/atom = 138.998
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 333.822441773395, Press = 3.95880270727275
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.195 | 4.195 | 4.195 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   11000   -8067.3967   -8067.3967   -8150.9158   -8150.9158    323.22738    323.22738    23432.497    23432.497   -2775.7681   -2775.7681 
   12000   -8069.8768   -8069.8768   -8156.9913   -8156.9913    337.14206    337.14206    23353.977    23353.977    1921.0626    1921.0626 
Loop time of 26.1546 on 1 procs for 1000 steps with 2000 atoms

Performance: 3.303 ns/day, 7.265 hours/ns, 38.234 timesteps/s
24.4% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 25.397     | 25.397     | 25.397     |   0.0 | 97.10
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.13741    | 0.13741    | 0.13741    |   0.0 |  0.53
Output  | 2.8849e-05 | 2.8849e-05 | 2.8849e-05 |   0.0 |  0.00
Modify  | 0.55659    | 0.55659    | 0.55659    |   0.0 |  2.13
Other   |            | 0.06368    |            |       |  0.24

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:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  277898 ave 277898 max 277898 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 277898
Ave neighs/atom = 138.949
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 = 333.278025049681, Press = 0.504473034939095
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.195 | 4.195 | 4.195 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   12000   -8069.8768   -8069.8768   -8156.9913   -8156.9913    337.14206    337.14206    23353.977    23353.977    1921.0626    1921.0626 
   13000   -8067.1651   -8067.1651   -8153.3937   -8153.3937    333.71375    333.71375    23421.495    23421.495   -2181.2351   -2181.2351 
Loop time of 25.7108 on 1 procs for 1000 steps with 2000 atoms

Performance: 3.360 ns/day, 7.142 hours/ns, 38.894 timesteps/s
24.3% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 25.04      | 25.04      | 25.04      |   0.0 | 97.39
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.24194    | 0.24194    | 0.24194    |   0.0 |  0.94
Output  | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 |   0.0 |  0.00
Modify  | 0.39334    | 0.39334    | 0.39334    |   0.0 |  1.53
Other   |            | 0.03519    |            |       |  0.14

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:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  277748 ave 277748 max 277748 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 277748
Ave neighs/atom = 138.874
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 = 333.204503336284, Press = 2.83509118357393
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.195 | 4.195 | 4.195 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   13000   -8067.1651   -8067.1651   -8153.3937   -8153.3937    333.71375    333.71375    23421.495    23421.495   -2181.2351   -2181.2351 
   14000   -8064.6337   -8064.6337    -8152.781    -8152.781    341.13916    341.13916    23345.068    23345.068    2813.4398    2813.4398 
Loop time of 25.3417 on 1 procs for 1000 steps with 2000 atoms

Performance: 3.409 ns/day, 7.039 hours/ns, 39.461 timesteps/s
25.1% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 24.689     | 24.689     | 24.689     |   0.0 | 97.42
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.19661    | 0.19661    | 0.19661    |   0.0 |  0.78
Output  | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 |   0.0 |  0.00
Modify  | 0.4431     | 0.4431     | 0.4431     |   0.0 |  1.75
Other   |            | 0.01325    |            |       |  0.05

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:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  277686 ave 277686 max 277686 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 277686
Ave neighs/atom = 138.843
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 = 333.342025403267, Press = 1.38728773267867
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.195 | 4.195 | 4.195 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   14000   -8064.6337   -8064.6337    -8152.781    -8152.781    341.13916    341.13916    23345.068    23345.068    2813.4398    2813.4398 
   15000   -8068.6178   -8068.6178   -8152.5922   -8152.5922    324.98977    324.98977    23424.433    23424.433   -2773.3664   -2773.3664 
Loop time of 25.0767 on 1 procs for 1000 steps with 2000 atoms

Performance: 3.445 ns/day, 6.966 hours/ns, 39.878 timesteps/s
24.6% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 24.575     | 24.575     | 24.575     |   0.0 | 98.00
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.037202   | 0.037202   | 0.037202   |   0.0 |  0.15
Output  | 2.9802e-05 | 2.9802e-05 | 2.9802e-05 |   0.0 |  0.00
Modify  | 0.45129    | 0.45129    | 0.45129    |   0.0 |  1.80
Other   |            | 0.01324    |            |       |  0.05

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:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  278352 ave 278352 max 278352 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 278352
Ave neighs/atom = 139.176
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 333.526113148028, Press = 2.0041144824967
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.195 | 4.195 | 4.195 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   15000   -8068.6178   -8068.6178   -8152.5922   -8152.5922    324.98977    324.98977    23424.433    23424.433   -2773.3664   -2773.3664 
   16000    -8065.457    -8065.457   -8152.8808   -8152.8808    338.33922    338.33922    23342.005    23342.005    3444.3976    3444.3976 
Loop time of 24.9845 on 1 procs for 1000 steps with 2000 atoms

Performance: 3.458 ns/day, 6.940 hours/ns, 40.025 timesteps/s
24.6% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 24.374     | 24.374     | 24.374     |   0.0 | 97.56
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.16682    | 0.16682    | 0.16682    |   0.0 |  0.67
Output  | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 |   0.0 |  0.00
Modify  | 0.43062    | 0.43062    | 0.43062    |   0.0 |  1.72
Other   |            | 0.01327    |            |       |  0.05

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:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  277700 ave 277700 max 277700 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 277700
Ave neighs/atom = 138.85
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 = 333.48387653154, Press = -2.55870992215601
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.195 | 4.195 | 4.195 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   16000    -8065.457    -8065.457   -8152.8808   -8152.8808    338.33922    338.33922    23342.005    23342.005    3444.3976    3444.3976 
   17000   -8069.3016   -8069.3016    -8154.481    -8154.481    329.65313    329.65313    23409.112    23409.112    -1522.461    -1522.461 
Loop time of 25.1911 on 1 procs for 1000 steps with 2000 atoms

Performance: 3.430 ns/day, 6.998 hours/ns, 39.697 timesteps/s
25.1% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 24.587     | 24.587     | 24.587     |   0.0 | 97.60
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.15705    | 0.15705    | 0.15705    |   0.0 |  0.62
Output  | 2.1935e-05 | 2.1935e-05 | 2.1935e-05 |   0.0 |  0.00
Modify  | 0.40396    | 0.40396    | 0.40396    |   0.0 |  1.60
Other   |            | 0.04351    |            |       |  0.17

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:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  278790 ave 278790 max 278790 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 278790
Ave neighs/atom = 139.395
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 = 333.686474817564, Press = 5.35344859374602
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.195 | 4.195 | 4.195 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   17000   -8069.3016   -8069.3016    -8154.481    -8154.481    329.65313    329.65313    23409.112    23409.112    -1522.461    -1522.461 
   18000    -8067.021    -8067.021   -8152.4994   -8152.4994    330.81044    330.81044    23365.619    23365.619    1495.6196    1495.6196 
Loop time of 23.4666 on 1 procs for 1000 steps with 2000 atoms

Performance: 3.682 ns/day, 6.518 hours/ns, 42.614 timesteps/s
26.3% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 22.905     | 22.905     | 22.905     |   0.0 | 97.61
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.16567    | 0.16567    | 0.16567    |   0.0 |  0.71
Output  | 4.1962e-05 | 4.1962e-05 | 4.1962e-05 |   0.0 |  0.00
Modify  | 0.28157    | 0.28157    | 0.28157    |   0.0 |  1.20
Other   |            | 0.1139     |            |       |  0.49

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5448 ave 5448 max 5448 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:  277590 ave 277590 max 277590 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 277590
Ave neighs/atom = 138.795
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 = 333.624301150638, Press = -1.22027116594044
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.195 | 4.195 | 4.195 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   18000    -8067.021    -8067.021   -8152.4994   -8152.4994    330.81044    330.81044    23365.619    23365.619    1495.6196    1495.6196 
   19000   -8071.0373   -8071.0373   -8154.3146   -8154.3146    322.29178    322.29178    23397.523    23397.523   -1056.5079   -1056.5079 
Loop time of 25.0078 on 1 procs for 1000 steps with 2000 atoms

Performance: 3.455 ns/day, 6.947 hours/ns, 39.987 timesteps/s
24.6% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 24.492     | 24.492     | 24.492     |   0.0 | 97.94
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.14631    | 0.14631    | 0.14631    |   0.0 |  0.59
Output  | 2.2173e-05 | 2.2173e-05 | 2.2173e-05 |   0.0 |  0.00
Modify  | 0.29586    | 0.29586    | 0.29586    |   0.0 |  1.18
Other   |            | 0.07385    |            |       |  0.30

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:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  278098 ave 278098 max 278098 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 278098
Ave neighs/atom = 139.049
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 = 333.363297938251, Press = 1.81852805807143
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.195 | 4.195 | 4.195 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   19000   -8071.0373   -8071.0373   -8154.3146   -8154.3146    322.29178    322.29178    23397.523    23397.523   -1056.5079   -1056.5079 
   20000   -8065.9039   -8065.9039   -8152.6378   -8152.6378    335.66908    335.66908    23371.962    23371.962    1175.4201    1175.4201 
Loop time of 25.3416 on 1 procs for 1000 steps with 2000 atoms

Performance: 3.409 ns/day, 7.039 hours/ns, 39.461 timesteps/s
24.3% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 24.721     | 24.721     | 24.721     |   0.0 | 97.55
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.186      | 0.186      | 0.186      |   0.0 |  0.73
Output  | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 |   0.0 |  0.00
Modify  | 0.36098    | 0.36098    | 0.36098    |   0.0 |  1.42
Other   |            | 0.07334    |            |       |  0.29

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:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  277846 ave 277846 max 277846 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 277846
Ave neighs/atom = 138.923
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"
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
23387.077474219

print "LAMMPS calculation completed"
LAMMPS calculation completed
quit 0