# 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 2.855324655771256*${_u_distance}
variable latticeconst_converted equal 2.855324655771256*1
lattice       bcc  ${latticeconst_converted}
lattice       bcc  2.85532465577126
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 = 0.000264168 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_MendelevHanSrolovitz_2003Potential2_Fe__MO_769582363439_005
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 23279.1161097207    
variable      V0_metal equal ${V0}/(${_u_distance}*${_u_distance}*${_u_distance})
variable      V0_metal equal 23279.1161097207/(${_u_distance}*${_u_distance}*${_u_distance})
variable      V0_metal equal 23279.1161097207/(1*${_u_distance}*${_u_distance})
variable      V0_metal equal 23279.1161097207/(1*1*${_u_distance})
variable      V0_metal equal 23279.1161097207/(1*1*1)
variable      V0_metal_times1000 equal ${V0_metal}*1000
variable      V0_metal_times1000 equal 23279.1161097207*1000

print "Initial system volume: ${V0_metal} Angstroms^3"
Initial system volume: 23279.1161097207 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    23279.116    23279.116    3949.6836    3949.6836 
    1000   -8066.9646   -8066.9646   -8147.5701   -8147.5701    311.95137    311.95137    23388.021    23388.021   -138.72209   -138.72209 
Loop time of 13.1487 on 1 procs for 1000 steps with 2000 atoms

Performance: 6.571 ns/day, 3.652 hours/ns, 76.053 timesteps/s
47.4% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 12.879     | 12.879     | 12.879     |   0.0 | 97.95
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.057398   | 0.057398   | 0.057398   |   0.0 |  0.44
Output  | 4.7922e-05 | 4.7922e-05 | 4.7922e-05 |   0.0 |  0.00
Modify  | 0.18784    | 0.18784    | 0.18784    |   0.0 |  1.43
Other   |            | 0.02445    |            |       |  0.19

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    311.95137    311.95137    23388.021    23388.021   -138.72209   -138.72209 
    2000    -8067.406    -8067.406   -8151.8256   -8151.8256    326.71267    326.71267    23373.826    23373.826    1005.7786    1005.7786 
Loop time of 16.1441 on 1 procs for 1000 steps with 2000 atoms

Performance: 5.352 ns/day, 4.484 hours/ns, 61.942 timesteps/s
40.4% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 15.792     | 15.792     | 15.792     |   0.0 | 97.82
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.11722    | 0.11722    | 0.11722    |   0.0 |  0.73
Output  | 4.2915e-05 | 4.2915e-05 | 4.2915e-05 |   0.0 |  0.00
Modify  | 0.17487    | 0.17487    | 0.17487    |   0.0 |  1.08
Other   |            | 0.05995    |            |       |  0.37

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    326.71267    326.71267    23373.826    23373.826    1005.7786    1005.7786 
    3000   -8067.6418   -8067.6418   -8151.4449   -8151.4449     324.3265     324.3265    23397.429    23397.429   -898.51408   -898.51408 
Loop time of 15.105 on 1 procs for 1000 steps with 2000 atoms

Performance: 5.720 ns/day, 4.196 hours/ns, 66.203 timesteps/s
43.4% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 14.695     | 14.695     | 14.695     |   0.0 | 97.28
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.16758    | 0.16758    | 0.16758    |   0.0 |  1.11
Output  | 3.6001e-05 | 3.6001e-05 | 3.6001e-05 |   0.0 |  0.00
Modify  | 0.22847    | 0.22847    | 0.22847    |   0.0 |  1.51
Other   |            | 0.01423    |            |       |  0.09

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     324.3265     324.3265    23397.429    23397.429   -898.51408   -898.51408 
    4000   -8066.5247   -8066.5247   -8154.0573   -8154.0573    338.76001    338.76001    23352.225    23352.225    2803.5237    2803.5237 
Loop time of 16.333 on 1 procs for 1000 steps with 2000 atoms

Performance: 5.290 ns/day, 4.537 hours/ns, 61.226 timesteps/s
40.2% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 15.984     | 15.984     | 15.984     |   0.0 | 97.86
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.077116   | 0.077116   | 0.077116   |   0.0 |  0.47
Output  | 4.1008e-05 | 4.1008e-05 | 4.1008e-05 |   0.0 |  0.00
Modify  | 0.22689    | 0.22689    | 0.22689    |   0.0 |  1.39
Other   |            | 0.04515    |            |       |  0.28

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    338.76001    338.76001    23352.225    23352.225    2803.5237    2803.5237 
    5000   -8068.1393   -8068.1393   -8155.4632   -8155.4632    337.95223    337.95223    23435.806    23435.806   -3212.1205   -3212.1205 
Loop time of 15.7597 on 1 procs for 1000 steps with 2000 atoms

Performance: 5.482 ns/day, 4.378 hours/ns, 63.453 timesteps/s
42.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 15.52      | 15.52      | 15.52      |   0.0 | 98.48
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.077301   | 0.077301   | 0.077301   |   0.0 |  0.49
Output  | 3.0041e-05 | 3.0041e-05 | 3.0041e-05 |   0.0 |  0.00
Modify  | 0.14846    | 0.14846    | 0.14846    |   0.0 |  0.94
Other   |            | 0.01441    |            |       |  0.09

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 = 333.563131970498, Press = -122.379388963097
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    337.95223    337.95223    23435.806    23435.806   -3212.1205   -3212.1205 
    6000    -8065.912    -8065.912     -8152.29     -8152.29    334.29179    334.29179    23333.255    23333.255    3413.3052    3413.3052 
Loop time of 15.5217 on 1 procs for 1000 steps with 2000 atoms

Performance: 5.566 ns/day, 4.312 hours/ns, 64.426 timesteps/s
42.5% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 15.226     | 15.226     | 15.226     |   0.0 | 98.09
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.088089   | 0.088089   | 0.088089   |   0.0 |  0.57
Output  | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 |   0.0 |  0.00
Modify  | 0.17331    | 0.17331    | 0.17331    |   0.0 |  1.12
Other   |            | 0.03468    |            |       |  0.22

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 = 332.358239076938, Press = -16.4334054160244
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    334.29179    334.29179    23333.255    23333.255    3413.3052    3413.3052 
    7000   -8064.0742   -8064.0742   -8147.9904   -8147.9904    324.76449    324.76449    23412.496    23412.496   -1423.3399   -1423.3399 
Loop time of 16.0186 on 1 procs for 1000 steps with 2000 atoms

Performance: 5.394 ns/day, 4.450 hours/ns, 62.427 timesteps/s
40.7% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 15.715     | 15.715     | 15.715     |   0.0 | 98.11
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.097856   | 0.097856   | 0.097856   |   0.0 |  0.61
Output  | 2.8849e-05 | 2.8849e-05 | 2.8849e-05 |   0.0 |  0.00
Modify  | 0.19173    | 0.19173    | 0.19173    |   0.0 |  1.20
Other   |            | 0.01387    |            |       |  0.09

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 = 332.39885414634, Press = 6.35554218370662
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   -8064.0742   -8064.0742   -8147.9904   -8147.9904    324.76449    324.76449    23412.496    23412.496   -1423.3399   -1423.3399 
    8000   -8068.6485   -8068.6485    -8152.047    -8152.047     322.7609     322.7609     23382.01     23382.01    172.51458    172.51458 
Loop time of 16.2886 on 1 procs for 1000 steps with 2000 atoms

Performance: 5.304 ns/day, 4.525 hours/ns, 61.393 timesteps/s
40.2% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 15.826     | 15.826     | 15.826     |   0.0 | 97.16
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.096484   | 0.096484   | 0.096484   |   0.0 |  0.59
Output  | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 |   0.0 |  0.00
Modify  | 0.29169    | 0.29169    | 0.29169    |   0.0 |  1.79
Other   |            | 0.07426    |            |       |  0.46

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 = 333.381578089578, Press = 2.91509633588534
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   -8068.6485   -8068.6485    -8152.047    -8152.047     322.7609     322.7609     23382.01     23382.01    172.51458    172.51458 
    9000   -8061.8305   -8061.8305   -8149.3242   -8149.3242     338.6093     338.6093    23409.794    23409.794   -945.35336   -945.35336 
Loop time of 14.5989 on 1 procs for 1000 steps with 2000 atoms

Performance: 5.918 ns/day, 4.055 hours/ns, 68.498 timesteps/s
44.5% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 14.224     | 14.224     | 14.224     |   0.0 | 97.44
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.098278   | 0.098278   | 0.098278   |   0.0 |  0.67
Output  | 3.0041e-05 | 3.0041e-05 | 3.0041e-05 |   0.0 |  0.00
Modify  | 0.24183    | 0.24183    | 0.24183    |   0.0 |  1.66
Other   |            | 0.03428    |            |       |  0.23

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 = 333.839557580917, Press = 0.0960758961706994
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   -8061.8305   -8061.8305   -8149.3242   -8149.3242     338.6093     338.6093    23409.794    23409.794   -945.35336   -945.35336 
   10000   -8069.0222   -8069.0222   -8153.7929   -8153.7929    328.07136    328.07136     23370.91     23370.91    833.29881    833.29881 
Loop time of 15.5072 on 1 procs for 1000 steps with 2000 atoms

Performance: 5.572 ns/day, 4.308 hours/ns, 64.486 timesteps/s
42.3% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 15.142     | 15.142     | 15.142     |   0.0 | 97.65
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.1173     | 0.1173     | 0.1173     |   0.0 |  0.76
Output  | 4.5061e-05 | 4.5061e-05 | 4.5061e-05 |   0.0 |  0.00
Modify  | 0.21283    | 0.21283    | 0.21283    |   0.0 |  1.37
Other   |            | 0.03465    |            |       |  0.22

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 = 334.023327708374, Press = -0.925202090701491
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   -8069.0222   -8069.0222   -8153.7929   -8153.7929    328.07136    328.07136     23370.91     23370.91    833.29881    833.29881 
   11000    -8067.289    -8067.289   -8150.8598   -8150.8598    323.42732    323.42732     23432.61     23432.61   -2774.9529   -2774.9529 
Loop time of 17.9776 on 1 procs for 1000 steps with 2000 atoms

Performance: 4.806 ns/day, 4.994 hours/ns, 55.625 timesteps/s
36.5% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 17.523     | 17.523     | 17.523     |   0.0 | 97.47
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.097543   | 0.097543   | 0.097543   |   0.0 |  0.54
Output  | 3.0994e-05 | 3.0994e-05 | 3.0994e-05 |   0.0 |  0.00
Modify  | 0.30236    | 0.30236    | 0.30236    |   0.0 |  1.68
Other   |            | 0.05457    |            |       |  0.30

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 = 333.83224950256, Press = 4.00455935526068
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    -8067.289    -8067.289   -8150.8598   -8150.8598    323.42732    323.42732     23432.61     23432.61   -2774.9529   -2774.9529 
   12000    -8070.681    -8070.681   -8157.3819   -8157.3819    335.54149    335.54149    23353.505    23353.505    1893.9116    1893.9116 
Loop time of 18.576 on 1 procs for 1000 steps with 2000 atoms

Performance: 4.651 ns/day, 5.160 hours/ns, 53.833 timesteps/s
35.3% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 18.091     | 18.091     | 18.091     |   0.0 | 97.39
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.13672    | 0.13672    | 0.13672    |   0.0 |  0.74
Output  | 2.408e-05  | 2.408e-05  | 2.408e-05  |   0.0 |  0.00
Modify  | 0.29388    | 0.29388    | 0.29388    |   0.0 |  1.58
Other   |            | 0.0541     |            |       |  0.29

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:  277900 ave 277900 max 277900 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 277900
Ave neighs/atom = 138.95
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 = 333.290137648472, Press = 0.346235014439888
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    -8070.681    -8070.681   -8157.3819   -8157.3819    335.54149    335.54149    23353.505    23353.505    1893.9116    1893.9116 
   13000   -8066.7267   -8066.7267   -8153.1562   -8153.1562    334.49107    334.49107    23421.652    23421.652   -2156.2969   -2156.2969 
Loop time of 18.7014 on 1 procs for 1000 steps with 2000 atoms

Performance: 4.620 ns/day, 5.195 hours/ns, 53.472 timesteps/s
35.2% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 18.358     | 18.358     | 18.358     |   0.0 | 98.16
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.097463   | 0.097463   | 0.097463   |   0.0 |  0.52
Output  | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 |   0.0 |  0.00
Modify  | 0.21178    | 0.21178    | 0.21178    |   0.0 |  1.13
Other   |            | 0.03423    |            |       |  0.18

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:  277730 ave 277730 max 277730 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 277730
Ave neighs/atom = 138.865
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 = 333.182390070904, Press = 3.11332399026088
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   -8066.7267   -8066.7267   -8153.1562   -8153.1562    334.49107    334.49107    23421.652    23421.652   -2156.2969   -2156.2969 
   14000   -8070.5278   -8070.5278   -8155.8324   -8155.8324    330.13773    330.13773    23340.278    23340.278     2694.653     2694.653 
Loop time of 18.5716 on 1 procs for 1000 steps with 2000 atoms

Performance: 4.652 ns/day, 5.159 hours/ns, 53.846 timesteps/s
35.6% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 18.098     | 18.098     | 18.098     |   0.0 | 97.45
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.057362   | 0.057362   | 0.057362   |   0.0 |  0.31
Output  | 2.9802e-05 | 2.9802e-05 | 2.9802e-05 |   0.0 |  0.00
Modify  | 0.37183    | 0.37183    | 0.37183    |   0.0 |  2.00
Other   |            | 0.04436    |            |       |  0.24

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:  277708 ave 277708 max 277708 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 277708
Ave neighs/atom = 138.854
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 = 332.899248692738, Press = 0.989654099597374
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   -8070.5278   -8070.5278   -8155.8324   -8155.8324    330.13773    330.13773    23340.278    23340.278     2694.653     2694.653 
   15000   -8066.7478   -8066.7478   -8151.2611   -8151.2611    327.07523    327.07523    23427.646    23427.646   -2827.7543   -2827.7543 
Loop time of 17.797 on 1 procs for 1000 steps with 2000 atoms

Performance: 4.855 ns/day, 4.944 hours/ns, 56.189 timesteps/s
36.9% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 17.413     | 17.413     | 17.413     |   0.0 | 97.84
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.15681    | 0.15681    | 0.15681    |   0.0 |  0.88
Output  | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 |   0.0 |  0.00
Modify  | 0.21239    | 0.21239    | 0.21239    |   0.0 |  1.19
Other   |            | 0.01459    |            |       |  0.08

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5446 ave 5446 max 5446 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:  278170 ave 278170 max 278170 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 278170
Ave neighs/atom = 139.085
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 = 332.773662970965, Press = 2.74841909576337
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   -8066.7478   -8066.7478   -8151.2611   -8151.2611    327.07523    327.07523    23427.646    23427.646   -2827.7543   -2827.7543 
   16000   -8070.4693   -8070.4693   -8155.1433   -8155.1433    327.69702    327.69702    23339.111    23339.111    3311.5944    3311.5944 
Loop time of 18.9535 on 1 procs for 1000 steps with 2000 atoms

Performance: 4.559 ns/day, 5.265 hours/ns, 52.761 timesteps/s
34.5% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 18.591     | 18.591     | 18.591     |   0.0 | 98.09
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.076746   | 0.076746   | 0.076746   |   0.0 |  0.40
Output  | 2.3127e-05 | 2.3127e-05 | 2.3127e-05 |   0.0 |  0.00
Modify  | 0.2518     | 0.2518     | 0.2518     |   0.0 |  1.33
Other   |            | 0.03398    |            |       |  0.18

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:  277808 ave 277808 max 277808 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 277808
Ave neighs/atom = 138.904
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 = 332.596470889198, Press = -3.1429889131338
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   -8070.4693   -8070.4693   -8155.1433   -8155.1433    327.69702    327.69702    23339.111    23339.111    3311.5944    3311.5944 
   17000   -8067.6533   -8067.6533   -8153.6632   -8153.6632    332.86712    332.86712    23410.093    23410.093   -1405.8301   -1405.8301 
Loop time of 19.4308 on 1 procs for 1000 steps with 2000 atoms

Performance: 4.447 ns/day, 5.397 hours/ns, 51.465 timesteps/s
34.4% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 18.943     | 18.943     | 18.943     |   0.0 | 97.49
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.17886    | 0.17886    | 0.17886    |   0.0 |  0.92
Output  | 2.1935e-05 | 2.1935e-05 | 2.1935e-05 |   0.0 |  0.00
Modify  | 0.27425    | 0.27425    | 0.27425    |   0.0 |  1.41
Other   |            | 0.03456    |            |       |  0.18

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:  278578 ave 278578 max 278578 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 278578
Ave neighs/atom = 139.289
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 = 332.775856958394, Press = 5.02610241728431
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   -8067.6533   -8067.6533   -8153.6632   -8153.6632    332.86712    332.86712    23410.093    23410.093   -1405.8301   -1405.8301 
   18000   -8067.1879   -8067.1879   -8152.4863   -8152.4863    330.11368    330.11368    23364.183    23364.183    1612.6207    1612.6207 
Loop time of 18.0346 on 1 procs for 1000 steps with 2000 atoms

Performance: 4.791 ns/day, 5.010 hours/ns, 55.449 timesteps/s
37.7% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 17.669     | 17.669     | 17.669     |   0.0 | 97.97
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.1081     | 0.1081     | 0.1081     |   0.0 |  0.60
Output  | 2.9802e-05 | 2.9802e-05 | 2.9802e-05 |   0.0 |  0.00
Modify  | 0.24287    | 0.24287    | 0.24287    |   0.0 |  1.35
Other   |            | 0.0149     |            |       |  0.08

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:  277544 ave 277544 max 277544 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 277544
Ave neighs/atom = 138.772
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 = 332.885641320938, Press = -0.847749903120894
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   -8067.1879   -8067.1879   -8152.4863   -8152.4863    330.11368    330.11368    23364.183    23364.183    1612.6207    1612.6207 
   19000     -8066.78     -8066.78   -8151.5876   -8151.5876    328.21412    328.21412    23403.395    23403.395   -1071.5975   -1071.5975 
Loop time of 15.7232 on 1 procs for 1000 steps with 2000 atoms

Performance: 5.495 ns/day, 4.368 hours/ns, 63.600 timesteps/s
42.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 15.373     | 15.373     | 15.373     |   0.0 | 97.77
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.15868    | 0.15868    | 0.15868    |   0.0 |  1.01
Output  | 3.0041e-05 | 3.0041e-05 | 3.0041e-05 |   0.0 |  0.00
Modify  | 0.17667    | 0.17667    | 0.17667    |   0.0 |  1.12
Other   |            | 0.01507    |            |       |  0.10

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5461 ave 5461 max 5461 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:  278054 ave 278054 max 278054 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 278054
Ave neighs/atom = 139.027
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 = 332.846209213741, Press = 1.99899555575496
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     -8066.78     -8066.78   -8151.5876   -8151.5876    328.21412    328.21412    23403.395    23403.395   -1071.5975   -1071.5975 
   20000   -8070.7772   -8070.7772   -8155.4622   -8155.4622    327.73995    327.73995    23366.275    23366.275     1193.691     1193.691 
Loop time of 22.6024 on 1 procs for 1000 steps with 2000 atoms

Performance: 3.823 ns/day, 6.278 hours/ns, 44.243 timesteps/s
29.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 22.048     | 22.048     | 22.048     |   0.0 | 97.55
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.16728    | 0.16728    | 0.16728    |   0.0 |  0.74
Output  | 2.8849e-05 | 2.8849e-05 | 2.8849e-05 |   0.0 |  0.00
Modify  | 0.29224    | 0.29224    | 0.29224    |   0.0 |  1.29
Other   |            | 0.09527    |            |       |  0.42

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:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  277908 ave 277908 max 277908 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 277908
Ave neighs/atom = 138.954
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 332.7750479749, Press = -0.481349636417936
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 
   20000   -8070.7772   -8070.7772   -8155.4622   -8155.4622    327.73995    327.73995    23366.275    23366.275     1193.691     1193.691 
   21000   -8066.8257   -8066.8257   -8153.3809   -8153.3809    334.97752    334.97752    23421.106    23421.106   -2082.4653   -2082.4653 
Loop time of 23.85 on 1 procs for 1000 steps with 2000 atoms

Performance: 3.623 ns/day, 6.625 hours/ns, 41.929 timesteps/s
27.3% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 23.266     | 23.266     | 23.266     |   0.0 | 97.55
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.08824    | 0.08824    | 0.08824    |   0.0 |  0.37
Output  | 2.3127e-05 | 2.3127e-05 | 2.3127e-05 |   0.0 |  0.00
Modify  | 0.41178    | 0.41178    | 0.41178    |   0.0 |  1.73
Other   |            | 0.0843     |            |       |  0.35

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:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  277954 ave 277954 max 277954 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 277954
Ave neighs/atom = 138.977
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 = 332.620414212998, Press = 2.23126141922721
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 
   21000   -8066.8257   -8066.8257   -8153.3809   -8153.3809    334.97752    334.97752    23421.106    23421.106   -2082.4653   -2082.4653 
   22000    -8070.423    -8070.423   -8152.7636   -8152.7636    318.66658    318.66658    23331.198    23331.198    3804.6126    3804.6126 
Loop time of 24.2955 on 1 procs for 1000 steps with 2000 atoms

Performance: 3.556 ns/day, 6.749 hours/ns, 41.160 timesteps/s
26.9% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 23.863     | 23.863     | 23.863     |   0.0 | 98.22
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.036434   | 0.036434   | 0.036434   |   0.0 |  0.15
Output  | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 |   0.0 |  0.00
Modify  | 0.3218     | 0.3218     | 0.3218     |   0.0 |  1.32
Other   |            | 0.07437    |            |       |  0.31

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:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  277554 ave 277554 max 277554 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 277554
Ave neighs/atom = 138.777
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 = 332.573594379102, Press = -2.3823390020138
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 
   22000    -8070.423    -8070.423   -8152.7636   -8152.7636    318.66658    318.66658    23331.198    23331.198    3804.6126    3804.6126 
   23000   -8061.4578   -8061.4578   -8150.4552   -8150.4552    344.42928    344.42928    23437.588    23437.588   -2836.4598   -2836.4598 
Loop time of 23.2891 on 1 procs for 1000 steps with 2000 atoms

Performance: 3.710 ns/day, 6.469 hours/ns, 42.938 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    | 22.825     | 22.825     | 22.825     |   0.0 | 98.01
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.22752    | 0.22752    | 0.22752    |   0.0 |  0.98
Output  | 2.3842e-05 | 2.3842e-05 | 2.3842e-05 |   0.0 |  0.00
Modify  | 0.22288    | 0.22288    | 0.22288    |   0.0 |  0.96
Other   |            | 0.01409    |            |       |  0.06

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5436 ave 5436 max 5436 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:  278612 ave 278612 max 278612 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 278612
Ave neighs/atom = 139.306
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 = 332.703129745073, Press = 1.7653280614047
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 
   23000   -8061.4578   -8061.4578   -8150.4552   -8150.4552    344.42928    344.42928    23437.588    23437.588   -2836.4598   -2836.4598 
   24000   -8067.8275   -8067.8275   -8153.9318   -8153.9318    333.23274    333.23274    23358.137    23358.137    2137.0125    2137.0125 
Loop time of 22.8509 on 1 procs for 1000 steps with 2000 atoms

Performance: 3.781 ns/day, 6.347 hours/ns, 43.762 timesteps/s
28.8% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 22.417     | 22.417     | 22.417     |   0.0 | 98.10
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.067261   | 0.067261   | 0.067261   |   0.0 |  0.29
Output  | 3.0041e-05 | 3.0041e-05 | 3.0041e-05 |   0.0 |  0.00
Modify  | 0.35272    | 0.35272    | 0.35272    |   0.0 |  1.54
Other   |            | 0.01407    |            |       |  0.06

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5436 ave 5436 max 5436 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:  277592 ave 277592 max 277592 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 277592
Ave neighs/atom = 138.796
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 = 332.842317251828, Press = 0.158552255543147
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 
   24000   -8067.8275   -8067.8275   -8153.9318   -8153.9318    333.23274    333.23274    23358.137    23358.137    2137.0125    2137.0125 
   25000   -8066.4762   -8066.4762   -8155.7154   -8155.7154    345.36519    345.36519    23405.046    23405.046   -1076.2518   -1076.2518 
Loop time of 23.06 on 1 procs for 1000 steps with 2000 atoms

Performance: 3.747 ns/day, 6.406 hours/ns, 43.365 timesteps/s
28.5% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 22.506     | 22.506     | 22.506     |   0.0 | 97.60
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.11677    | 0.11677    | 0.11677    |   0.0 |  0.51
Output  | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 |   0.0 |  0.00
Modify  | 0.36266    | 0.36266    | 0.36266    |   0.0 |  1.57
Other   |            | 0.07421    |            |       |  0.32

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:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  278374 ave 278374 max 278374 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 278374
Ave neighs/atom = 139.187
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 = 332.844734517742, Press = 2.17552047799384
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 
   25000   -8066.4762   -8066.4762   -8155.7154   -8155.7154    345.36519    345.36519    23405.046    23405.046   -1076.2518   -1076.2518 
   26000   -8069.5135   -8069.5135   -8155.5043   -8155.5043    332.79321    332.79321    23386.648    23386.648   -138.51553   -138.51553 
Loop time of 24.1598 on 1 procs for 1000 steps with 2000 atoms

Performance: 3.576 ns/day, 6.711 hours/ns, 41.391 timesteps/s
28.4% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 23.469     | 23.469     | 23.469     |   0.0 | 97.14
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.13821    | 0.13821    | 0.13821    |   0.0 |  0.57
Output  | 3.0041e-05 | 3.0041e-05 | 3.0041e-05 |   0.0 |  0.00
Modify  | 0.5375     | 0.5375     | 0.5375     |   0.0 |  2.22
Other   |            | 0.01512    |            |       |  0.06

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5428 ave 5428 max 5428 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:  277602 ave 277602 max 277602 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 277602
Ave neighs/atom = 138.801
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 = 332.818176000126, Press = -0.634799198003051
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 
   26000   -8069.5135   -8069.5135   -8155.5043   -8155.5043    332.79321    332.79321    23386.648    23386.648   -138.51553   -138.51553 
   27000   -8065.0508   -8065.0508   -8150.9453   -8150.9453    332.42051    332.42051    23406.835    23406.835   -975.37548   -975.37548 
Loop time of 23.0006 on 1 procs for 1000 steps with 2000 atoms

Performance: 3.756 ns/day, 6.389 hours/ns, 43.477 timesteps/s
29.3% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 22.559     | 22.559     | 22.559     |   0.0 | 98.08
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.14335    | 0.14335    | 0.14335    |   0.0 |  0.62
Output  | 0.00013208 | 0.00013208 | 0.00013208 |   0.0 |  0.00
Modify  | 0.23355    | 0.23355    | 0.23355    |   0.0 |  1.02
Other   |            | 0.06434    |            |       |  0.28

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:  277754 ave 277754 max 277754 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 277754
Ave neighs/atom = 138.877
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 = 332.839330401841, Press = 0.564810485911629
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 
   27000   -8065.0508   -8065.0508   -8150.9453   -8150.9453    332.42051    332.42051    23406.835    23406.835   -975.37548   -975.37548 
   28000   -8067.3357   -8067.3357   -8154.4793   -8154.4793     337.2545     337.2545    23366.841    23366.841    1448.7901    1448.7901 
Loop time of 23.6952 on 1 procs for 1000 steps with 2000 atoms

Performance: 3.646 ns/day, 6.582 hours/ns, 42.203 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    | 23.138     | 23.138     | 23.138     |   0.0 | 97.65
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.20773    | 0.20773    | 0.20773    |   0.0 |  0.88
Output  | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 |   0.0 |  0.00
Modify  | 0.27472    | 0.27472    | 0.27472    |   0.0 |  1.16
Other   |            | 0.07464    |            |       |  0.32

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5447 ave 5447 max 5447 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 = 332.892978290645, Press = -0.287302356614405
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 
   28000   -8067.3357   -8067.3357   -8154.4793   -8154.4793     337.2545     337.2545    23366.841    23366.841    1448.7901    1448.7901 
   29000   -8066.9201   -8066.9201   -8151.8734   -8151.8734    328.77803    328.77803    23422.427    23422.427   -2062.0823   -2062.0823 
Loop time of 24.4081 on 1 procs for 1000 steps with 2000 atoms

Performance: 3.540 ns/day, 6.780 hours/ns, 40.970 timesteps/s
27.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 23.825     | 23.825     | 23.825     |   0.0 | 97.61
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.21727    | 0.21727    | 0.21727    |   0.0 |  0.89
Output  | 3.0994e-05 | 3.0994e-05 | 3.0994e-05 |   0.0 |  0.00
Modify  | 0.33155    | 0.33155    | 0.33155    |   0.0 |  1.36
Other   |            | 0.03419    |            |       |  0.14

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:  278462 ave 278462 max 278462 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 278462
Ave neighs/atom = 139.231
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
23387.7274656289

print "LAMMPS calculation completed"
LAMMPS calculation completed
quit 0