# 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 2.8664999604225163*${_u_distance}
variable latticeconst_converted equal 2.8664999604225163*1
lattice       bcc  ${latticeconst_converted}
lattice       bcc  2.86649996042252
Lattice spacing in x,y,z = 2.8665 2.8665 2.8665
region        simbox  block 0 10 0 10 0 10 units lattice
create_box    1 simbox
Created orthogonal box = (0 0 0) to (28.665 28.665 28.665)
  1 by 1 by 1 MPI processor grid
create_atoms  1 box
Created 2000 atoms
  create_atoms CPU = 0.000302076 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_AcklandBaconCalder_1997_Fe__MO_142799717516_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 23553.5200040217    
variable      V0_metal equal ${V0}/(${_u_distance}*${_u_distance}*${_u_distance})
variable      V0_metal equal 23553.5200040217/(${_u_distance}*${_u_distance}*${_u_distance})
variable      V0_metal equal 23553.5200040217/(1*${_u_distance}*${_u_distance})
variable      V0_metal equal 23553.5200040217/(1*1*${_u_distance})
variable      V0_metal equal 23553.5200040217/(1*1*1)
variable      V0_metal_times1000 equal ${V0_metal}*1000
variable      V0_metal_times1000 equal 23553.5200040217*1000

print "Initial system volume: ${V0_metal} Angstroms^3"
Initial system volume: 23553.5200040217 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 = 5.72645
  ghost atom cutoff = 5.72645
  binsize = 2.86322, bins = 11 11 11
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 5.72645
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 3.7 | 3.7 | 3.7 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
       0   -8545.9171   -8545.9171   -8632.0001   -8632.0001       333.15       333.15     23553.52     23553.52    3903.7443    3903.7443 
    1000   -8462.3824   -8462.3824   -8545.4379   -8545.4379     321.4334     321.4334     23749.85     23749.85     3407.454     3407.454 
Loop time of 7.30732 on 1 procs for 1000 steps with 2000 atoms

Performance: 11.824 ns/day, 2.030 hours/ns, 136.849 timesteps/s
24.1% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 6.8862     | 6.8862     | 6.8862     |   0.0 | 94.24
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.050856   | 0.050856   | 0.050856   |   0.0 |  0.70
Output  | 4.3869e-05 | 4.3869e-05 | 4.3869e-05 |   0.0 |  0.00
Modify  | 0.26854    | 0.26854    | 0.26854    |   0.0 |  3.67
Other   |            | 0.1016     |            |       |  1.39

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    2941 ave 2941 max 2941 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:  116000 ave 116000 max 116000 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 116000
Ave neighs/atom = 58
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) = 3.703 | 3.703 | 3.703 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    1000   -8462.3824   -8462.3824   -8545.4379   -8545.4379     321.4334     321.4334     23749.85     23749.85     3407.454     3407.454 
    2000   -8458.5603   -8458.5603   -8545.0026   -8545.0026    334.54043    334.54043    23787.451    23787.451    763.32926    763.32926 
Loop time of 9.43618 on 1 procs for 1000 steps with 2000 atoms

Performance: 9.156 ns/day, 2.621 hours/ns, 105.975 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    | 8.9273     | 8.9273     | 8.9273     |   0.0 | 94.61
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.042978   | 0.042978   | 0.042978   |   0.0 |  0.46
Output  | 4.1962e-05 | 4.1962e-05 | 4.1962e-05 |   0.0 |  0.00
Modify  | 0.42402    | 0.42402    | 0.42402    |   0.0 |  4.49
Other   |            | 0.04183    |            |       |  0.44

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    3366 ave 3366 max 3366 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:  120832 ave 120832 max 120832 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 120832
Ave neighs/atom = 60.416
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) = 3.703 | 3.703 | 3.703 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    2000   -8458.5603   -8458.5603   -8545.0026   -8545.0026    334.54043    334.54043    23787.451    23787.451    763.32926    763.32926 
    3000   -8463.6075   -8463.6075   -8547.9585   -8547.9585    326.44688    326.44688    23787.842    23787.842    144.77784    144.77784 
Loop time of 9.78024 on 1 procs for 1000 steps with 2000 atoms

Performance: 8.834 ns/day, 2.717 hours/ns, 102.247 timesteps/s
23.2% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 9.4334     | 9.4334     | 9.4334     |   0.0 | 96.45
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.083512   | 0.083512   | 0.083512   |   0.0 |  0.85
Output  | 8.9884e-05 | 8.9884e-05 | 8.9884e-05 |   0.0 |  0.00
Modify  | 0.21124    | 0.21124    | 0.21124    |   0.0 |  2.16
Other   |            | 0.052      |            |       |  0.53

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    3331 ave 3331 max 3331 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:  120694 ave 120694 max 120694 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 120694
Ave neighs/atom = 60.347
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) = 3.703 | 3.703 | 3.703 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    3000   -8463.6075   -8463.6075   -8547.9585   -8547.9585    326.44688    326.44688    23787.842    23787.842    144.77784    144.77784 
    4000   -8457.9638   -8457.9638    -8545.851    -8545.851    340.13236    340.13236    23811.295    23811.295    -1461.202    -1461.202 
Loop time of 10.0634 on 1 procs for 1000 steps with 2000 atoms

Performance: 8.586 ns/day, 2.795 hours/ns, 99.370 timesteps/s
22.5% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 9.5498     | 9.5498     | 9.5498     |   0.0 | 94.90
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.25351    | 0.25351    | 0.25351    |   0.0 |  2.52
Output  | 4.0054e-05 | 4.0054e-05 | 4.0054e-05 |   0.0 |  0.00
Modify  | 0.24806    | 0.24806    | 0.24806    |   0.0 |  2.47
Other   |            | 0.01206    |            |       |  0.12

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    3276 ave 3276 max 3276 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:  120564 ave 120564 max 120564 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 120564
Ave neighs/atom = 60.282
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) = 3.703 | 3.703 | 3.703 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    4000   -8457.9638   -8457.9638    -8545.851    -8545.851    340.13236    340.13236    23811.295    23811.295    -1461.202    -1461.202 
    5000   -8463.0297   -8463.0297   -8550.2504   -8550.2504    337.55331    337.55331    23820.769    23820.769   -2957.6186   -2957.6186 
Loop time of 9.84222 on 1 procs for 1000 steps with 2000 atoms

Performance: 8.779 ns/day, 2.734 hours/ns, 101.603 timesteps/s
22.7% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 9.3269     | 9.3269     | 9.3269     |   0.0 | 94.76
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.11366    | 0.11366    | 0.11366    |   0.0 |  1.15
Output  | 2.8849e-05 | 2.8849e-05 | 2.8849e-05 |   0.0 |  0.00
Modify  | 0.38982    | 0.38982    | 0.38982    |   0.0 |  3.96
Other   |            | 0.01185    |            |       |  0.12

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    3314 ave 3314 max 3314 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:  120590 ave 120590 max 120590 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 120590
Ave neighs/atom = 60.295
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 = 327.021552731431, Press = 550.93419329689
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 3.703 | 3.703 | 3.703 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    5000   -8463.0297   -8463.0297   -8550.2504   -8550.2504    337.55331    337.55331    23820.769    23820.769   -2957.6186   -2957.6186 
    6000   -8463.6737   -8463.6737   -8545.1569   -8545.1569    315.34845    315.34845    23833.893    23833.893   -3330.9141   -3330.9141 
Loop time of 9.83524 on 1 procs for 1000 steps with 2000 atoms

Performance: 8.785 ns/day, 2.732 hours/ns, 101.675 timesteps/s
22.1% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 9.3147     | 9.3147     | 9.3147     |   0.0 | 94.71
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.061494   | 0.061494   | 0.061494   |   0.0 |  0.63
Output  | 2.8133e-05 | 2.8133e-05 | 2.8133e-05 |   0.0 |  0.00
Modify  | 0.41765    | 0.41765    | 0.41765    |   0.0 |  4.25
Other   |            | 0.04141    |            |       |  0.42

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    3289 ave 3289 max 3289 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:  120502 ave 120502 max 120502 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 120502
Ave neighs/atom = 60.251
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 = 332.269284885677, Press = 6.35240851502147
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 3.703 | 3.703 | 3.703 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    6000   -8463.6737   -8463.6737   -8545.1569   -8545.1569    315.34845    315.34845    23833.893    23833.893   -3330.9141   -3330.9141 
    7000    -8463.817    -8463.817   -8549.2428   -8549.2428    330.60668    330.60668    23807.514    23807.514   -1696.1483   -1696.1483 
Loop time of 10.2307 on 1 procs for 1000 steps with 2000 atoms

Performance: 8.445 ns/day, 2.842 hours/ns, 97.745 timesteps/s
22.6% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 9.7335     | 9.7335     | 9.7335     |   0.0 | 95.14
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.13282    | 0.13282    | 0.13282    |   0.0 |  1.30
Output  | 3.0994e-05 | 3.0994e-05 | 3.0994e-05 |   0.0 |  0.00
Modify  | 0.3521     | 0.3521     | 0.3521     |   0.0 |  3.44
Other   |            | 0.01225    |            |       |  0.12

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    3283 ave 3283 max 3283 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:  120522 ave 120522 max 120522 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 120522
Ave neighs/atom = 60.261
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 = 332.850968028689, Press = -25.6015113145848
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 3.703 | 3.703 | 3.703 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    7000    -8463.817    -8463.817   -8549.2428   -8549.2428    330.60668    330.60668    23807.514    23807.514   -1696.1483   -1696.1483 
    8000   -8460.8295   -8460.8295   -8546.9855   -8546.9855    333.43267    333.43267     23784.22     23784.22    655.50465    655.50465 
Loop time of 9.25431 on 1 procs for 1000 steps with 2000 atoms

Performance: 9.336 ns/day, 2.571 hours/ns, 108.058 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    | 8.5383     | 8.5383     | 8.5383     |   0.0 | 92.26
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.14367    | 0.14367    | 0.14367    |   0.0 |  1.55
Output  | 3.0041e-05 | 3.0041e-05 | 3.0041e-05 |   0.0 |  0.00
Modify  | 0.49044    | 0.49044    | 0.49044    |   0.0 |  5.30
Other   |            | 0.08187    |            |       |  0.88

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    3297 ave 3297 max 3297 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:  120558 ave 120558 max 120558 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 120558
Ave neighs/atom = 60.279
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 = 331.780902156564, Press = 6.30345120916794
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 3.703 | 3.703 | 3.703 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    8000   -8460.8295   -8460.8295   -8546.9855   -8546.9855    333.43267    333.43267     23784.22     23784.22    655.50465    655.50465 
    9000   -8461.8777   -8461.8777   -8547.3493   -8547.3493    330.78407    330.78407     23776.46     23776.46    997.33708    997.33708 
Loop time of 10.0003 on 1 procs for 1000 steps with 2000 atoms

Performance: 8.640 ns/day, 2.778 hours/ns, 99.997 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    | 9.2143     | 9.2143     | 9.2143     |   0.0 | 92.14
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.153      | 0.153      | 0.153      |   0.0 |  1.53
Output  | 2.2888e-05 | 2.2888e-05 | 2.2888e-05 |   0.0 |  0.00
Modify  | 0.53033    | 0.53033    | 0.53033    |   0.0 |  5.30
Other   |            | 0.1026     |            |       |  1.03

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    3328 ave 3328 max 3328 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:  120676 ave 120676 max 120676 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 120676
Ave neighs/atom = 60.338
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 = 332.109922225318, Press = 9.17199804686276
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 3.703 | 3.703 | 3.703 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    9000   -8461.8777   -8461.8777   -8547.3493   -8547.3493    330.78407    330.78407     23776.46     23776.46    997.33708    997.33708 
   10000   -8460.7477   -8460.7477   -8545.4133   -8545.4133    327.66432    327.66432    23779.193    23779.193    1266.6573    1266.6573 
Loop time of 9.5616 on 1 procs for 1000 steps with 2000 atoms

Performance: 9.036 ns/day, 2.656 hours/ns, 104.585 timesteps/s
22.7% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 9.0053     | 9.0053     | 9.0053     |   0.0 | 94.18
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.19127    | 0.19127    | 0.19127    |   0.0 |  2.00
Output  | 4.9829e-05 | 4.9829e-05 | 4.9829e-05 |   0.0 |  0.00
Modify  | 0.31326    | 0.31326    | 0.31326    |   0.0 |  3.28
Other   |            | 0.05174    |            |       |  0.54

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    3322 ave 3322 max 3322 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:  120684 ave 120684 max 120684 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 120684
Ave neighs/atom = 60.342
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 = 331.855260789779, Press = 11.6210591205168
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 3.703 | 3.703 | 3.703 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   10000   -8460.7477   -8460.7477   -8545.4133   -8545.4133    327.66432    327.66432    23779.193    23779.193    1266.6573    1266.6573 
   11000   -8462.5561   -8462.5561   -8547.0859   -8547.0859    327.13932    327.13932    23778.555    23778.555    981.45836    981.45836 
Loop time of 9.24168 on 1 procs for 1000 steps with 2000 atoms

Performance: 9.349 ns/day, 2.567 hours/ns, 108.205 timesteps/s
23.7% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 8.5407     | 8.5407     | 8.5407     |   0.0 | 92.42
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.10489    | 0.10489    | 0.10489    |   0.0 |  1.14
Output  | 2.8849e-05 | 2.8849e-05 | 2.8849e-05 |   0.0 |  0.00
Modify  | 0.52378    | 0.52378    | 0.52378    |   0.0 |  5.67
Other   |            | 0.07226    |            |       |  0.78

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    3368 ave 3368 max 3368 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:  120666 ave 120666 max 120666 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 120666
Ave neighs/atom = 60.333
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 = 332.125786899232, Press = 12.0441718791853
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 3.703 | 3.703 | 3.703 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   11000   -8462.5561   -8462.5561   -8547.0859   -8547.0859    327.13932    327.13932    23778.555    23778.555    981.45836    981.45836 
   12000   -8460.1609   -8460.1609   -8547.2181   -8547.2181    336.92018    336.92018    23786.554    23786.554    267.01784    267.01784 
Loop time of 9.18197 on 1 procs for 1000 steps with 2000 atoms

Performance: 9.410 ns/day, 2.551 hours/ns, 108.909 timesteps/s
23.7% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 8.7534     | 8.7534     | 8.7534     |   0.0 | 95.33
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.057565   | 0.057565   | 0.057565   |   0.0 |  0.63
Output  | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 |   0.0 |  0.00
Modify  | 0.33933    | 0.33933    | 0.33933    |   0.0 |  3.70
Other   |            | 0.03161    |            |       |  0.34

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    3310 ave 3310 max 3310 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:  120718 ave 120718 max 120718 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 120718
Ave neighs/atom = 60.359
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 = 331.924259467623, Press = 12.8318607216136
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 3.703 | 3.703 | 3.703 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   12000   -8460.1609   -8460.1609   -8547.2181   -8547.2181    336.92018    336.92018    23786.554    23786.554    267.01784    267.01784 
   13000   -8460.4019   -8460.4019   -8547.0273   -8547.0273    335.24932    335.24932    23796.019    23796.019   -390.01467   -390.01467 
Loop time of 9.28114 on 1 procs for 1000 steps with 2000 atoms

Performance: 9.309 ns/day, 2.578 hours/ns, 107.745 timesteps/s
23.7% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 8.8389     | 8.8389     | 8.8389     |   0.0 | 95.24
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.1015     | 0.1015     | 0.1015     |   0.0 |  1.09
Output  | 2.8849e-05 | 2.8849e-05 | 2.8849e-05 |   0.0 |  0.00
Modify  | 0.29897    | 0.29897    | 0.29897    |   0.0 |  3.22
Other   |            | 0.04172    |            |       |  0.45

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    3346 ave 3346 max 3346 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:  120652 ave 120652 max 120652 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 120652
Ave neighs/atom = 60.326
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 = 331.869242897066, Press = 7.52240455245184
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 3.703 | 3.703 | 3.703 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   13000   -8460.4019   -8460.4019   -8547.0273   -8547.0273    335.24932    335.24932    23796.019    23796.019   -390.01467   -390.01467 
   14000   -8459.0426   -8459.0426   -8546.4114   -8546.4114    338.12624    338.12624    23812.501    23812.501   -1478.3072   -1478.3072 
Loop time of 9.01057 on 1 procs for 1000 steps with 2000 atoms

Performance: 9.589 ns/day, 2.503 hours/ns, 110.981 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    | 8.4173     | 8.4173     | 8.4173     |   0.0 | 93.42
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.12259    | 0.12259    | 0.12259    |   0.0 |  1.36
Output  | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 |   0.0 |  0.00
Modify  | 0.45912    | 0.45912    | 0.45912    |   0.0 |  5.10
Other   |            | 0.01153    |            |       |  0.13

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    3334 ave 3334 max 3334 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:  120676 ave 120676 max 120676 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 120676
Ave neighs/atom = 60.338
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 = 331.876141306005, Press = 6.41064209315792
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 3.703 | 3.703 | 3.703 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   14000   -8459.0426   -8459.0426   -8546.4114   -8546.4114    338.12624    338.12624    23812.501    23812.501   -1478.3072   -1478.3072 
   15000   -8460.7921   -8460.7921   -8547.5609   -8547.5609    335.80412    335.80412    23820.593    23820.593   -2391.3374   -2391.3374 
Loop time of 8.92093 on 1 procs for 1000 steps with 2000 atoms

Performance: 9.685 ns/day, 2.478 hours/ns, 112.096 timesteps/s
24.8% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 8.4955     | 8.4955     | 8.4955     |   0.0 | 95.23
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.092693   | 0.092693   | 0.092693   |   0.0 |  1.04
Output  | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 |   0.0 |  0.00
Modify  | 0.32071    | 0.32071    | 0.32071    |   0.0 |  3.60
Other   |            | 0.01195    |            |       |  0.13

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    3273 ave 3273 max 3273 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:  120574 ave 120574 max 120574 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 120574
Ave neighs/atom = 60.287
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 = 331.99196393723, Press = 1.58039246992939
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 3.703 | 3.703 | 3.703 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   15000   -8460.7921   -8460.7921   -8547.5609   -8547.5609    335.80412    335.80412    23820.593    23820.593   -2391.3374   -2391.3374 
   16000   -8463.8637   -8463.8637   -8547.9439   -8547.9439    325.39875    325.39875    23810.078    23810.078   -1642.6433   -1642.6433 
Loop time of 9.71552 on 1 procs for 1000 steps with 2000 atoms

Performance: 8.893 ns/day, 2.699 hours/ns, 102.928 timesteps/s
23.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 9.2927     | 9.2927     | 9.2927     |   0.0 | 95.65
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.16387    | 0.16387    | 0.16387    |   0.0 |  1.69
Output  | 2.1935e-05 | 2.1935e-05 | 2.1935e-05 |   0.0 |  0.00
Modify  | 0.24702    | 0.24702    | 0.24702    |   0.0 |  2.54
Other   |            | 0.01194    |            |       |  0.12

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    3326 ave 3326 max 3326 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:  120552 ave 120552 max 120552 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 120552
Ave neighs/atom = 60.276
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 = 332.079584487137, Press = -3.04693118533993
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 3.703 | 3.703 | 3.703 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   16000   -8463.8637   -8463.8637   -8547.9439   -8547.9439    325.39875    325.39875    23810.078    23810.078   -1642.6433   -1642.6433 
   17000   -8460.0312   -8460.0312   -8545.6704   -8545.6704    331.43254    331.43254    23790.187    23790.187    287.58556    287.58556 
Loop time of 8.98419 on 1 procs for 1000 steps with 2000 atoms

Performance: 9.617 ns/day, 2.496 hours/ns, 111.307 timesteps/s
24.2% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 8.5225     | 8.5225     | 8.5225     |   0.0 | 94.86
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.11297    | 0.11297    | 0.11297    |   0.0 |  1.26
Output  | 2.8849e-05 | 2.8849e-05 | 2.8849e-05 |   0.0 |  0.00
Modify  | 0.33738    | 0.33738    | 0.33738    |   0.0 |  3.76
Other   |            | 0.01133    |            |       |  0.13

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    3335 ave 3335 max 3335 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:  120594 ave 120594 max 120594 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 120594
Ave neighs/atom = 60.297
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 = 332.179908033083, Press = -2.40636224330801
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 3.703 | 3.703 | 3.703 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   17000   -8460.0312   -8460.0312   -8545.6704   -8545.6704    331.43254    331.43254    23790.187    23790.187    287.58556    287.58556 
   18000   -8461.3311   -8461.3311   -8548.7792   -8548.7792    338.43318    338.43318    23772.939    23772.939    1343.9615    1343.9615 
Loop time of 9.17834 on 1 procs for 1000 steps with 2000 atoms

Performance: 9.413 ns/day, 2.550 hours/ns, 108.952 timesteps/s
24.1% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 8.6149     | 8.6149     | 8.6149     |   0.0 | 93.86
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.17233    | 0.17233    | 0.17233    |   0.0 |  1.88
Output  | 4.0054e-05 | 4.0054e-05 | 4.0054e-05 |   0.0 |  0.00
Modify  | 0.37935    | 0.37935    | 0.37935    |   0.0 |  4.13
Other   |            | 0.0117     |            |       |  0.13

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    3292 ave 3292 max 3292 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:  120614 ave 120614 max 120614 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 120614
Ave neighs/atom = 60.307
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 = 332.387410902298, Press = 1.03956978251517
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 3.703 | 3.703 | 3.703 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   18000   -8461.3311   -8461.3311   -8548.7792   -8548.7792    338.43318    338.43318    23772.939    23772.939    1343.9615    1343.9615 
   19000   -8459.0951   -8459.0951   -8546.0496   -8546.0496    336.52278    336.52278     23784.83     23784.83     905.7582     905.7582 
Loop time of 8.964 on 1 procs for 1000 steps with 2000 atoms

Performance: 9.639 ns/day, 2.490 hours/ns, 111.557 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    | 8.6179     | 8.6179     | 8.6179     |   0.0 | 96.14
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.022054   | 0.022054   | 0.022054   |   0.0 |  0.25
Output  | 3.0994e-05 | 3.0994e-05 | 3.0994e-05 |   0.0 |  0.00
Modify  | 0.23869    | 0.23869    | 0.23869    |   0.0 |  2.66
Other   |            | 0.08528    |            |       |  0.95

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    3261 ave 3261 max 3261 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:  120688 ave 120688 max 120688 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 120688
Ave neighs/atom = 60.344
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 = 332.44194515371, Press = 3.64250442138976
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 3.703 | 3.703 | 3.703 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   19000   -8459.0951   -8459.0951   -8546.0496   -8546.0496    336.52278    336.52278     23784.83     23784.83     905.7582     905.7582 
   20000    -8459.071    -8459.071    -8545.991    -8545.991    336.38944    336.38944    23792.187    23792.187     47.77579     47.77579 
Loop time of 9.6254 on 1 procs for 1000 steps with 2000 atoms

Performance: 8.976 ns/day, 2.674 hours/ns, 103.892 timesteps/s
24.5% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 9.0277     | 9.0277     | 9.0277     |   0.0 | 93.79
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.074496   | 0.074496   | 0.074496   |   0.0 |  0.77
Output  | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 |   0.0 |  0.00
Modify  | 0.36858    | 0.36858    | 0.36858    |   0.0 |  3.83
Other   |            | 0.1546     |            |       |  1.61

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    3293 ave 3293 max 3293 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:  120722 ave 120722 max 120722 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 120722
Ave neighs/atom = 60.361
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 = 332.448767986196, Press = 3.71649574353722
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 3.703 | 3.703 | 3.703 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   20000    -8459.071    -8459.071    -8545.991    -8545.991    336.38944    336.38944    23792.187    23792.187     47.77579     47.77579 
   21000   -8462.2218   -8462.2218   -8548.3889   -8548.3889    333.47542    333.47542    23786.361    23786.361    216.51573    216.51573 
Loop time of 8.73016 on 1 procs for 1000 steps with 2000 atoms

Performance: 9.897 ns/day, 2.425 hours/ns, 114.545 timesteps/s
26.1% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 8.2816     | 8.2816     | 8.2816     |   0.0 | 94.86
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.082828   | 0.082828   | 0.082828   |   0.0 |  0.95
Output  | 2.8849e-05 | 2.8849e-05 | 2.8849e-05 |   0.0 |  0.00
Modify  | 0.34268    | 0.34268    | 0.34268    |   0.0 |  3.93
Other   |            | 0.02298    |            |       |  0.26

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    3289 ave 3289 max 3289 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:  120638 ave 120638 max 120638 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 120638
Ave neighs/atom = 60.319
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 = 332.60866779588, Press = 3.24527528374995
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 3.703 | 3.703 | 3.703 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   21000   -8462.2218   -8462.2218   -8548.3889   -8548.3889    333.47542    333.47542    23786.361    23786.361    216.51573    216.51573 
   22000   -8458.9736   -8458.9736   -8546.2209   -8546.2209    337.65591    337.65591    23788.958    23788.958    383.24089    383.24089 
Loop time of 8.40218 on 1 procs for 1000 steps with 2000 atoms

Performance: 10.283 ns/day, 2.334 hours/ns, 119.017 timesteps/s
26.2% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 7.8444     | 7.8444     | 7.8444     |   0.0 | 93.36
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.082531   | 0.082531   | 0.082531   |   0.0 |  0.98
Output  | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 |   0.0 |  0.00
Modify  | 0.4334     | 0.4334     | 0.4334     |   0.0 |  5.16
Other   |            | 0.04179    |            |       |  0.50

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    3330 ave 3330 max 3330 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:  120682 ave 120682 max 120682 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 120682
Ave neighs/atom = 60.341
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 = 332.692729209611, Press = 2.90371908678585
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 3.703 | 3.703 | 3.703 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   22000   -8458.9736   -8458.9736   -8546.2209   -8546.2209    337.65591    337.65591    23788.958    23788.958    383.24089    383.24089 
   23000   -8460.0467   -8460.0467    -8545.638    -8545.638    331.24731    331.24731    23776.311    23776.311    1438.6961    1438.6961 
Loop time of 8.91427 on 1 procs for 1000 steps with 2000 atoms

Performance: 9.692 ns/day, 2.476 hours/ns, 112.180 timesteps/s
24.9% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 8.4916     | 8.4916     | 8.4916     |   0.0 | 95.26
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.022382   | 0.022382   | 0.022382   |   0.0 |  0.25
Output  | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 |   0.0 |  0.00
Modify  | 0.35844    | 0.35844    | 0.35844    |   0.0 |  4.02
Other   |            | 0.04181    |            |       |  0.47

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    3291 ave 3291 max 3291 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:  120650 ave 120650 max 120650 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 120650
Ave neighs/atom = 60.325
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 = 332.882653493245, Press = 3.1444725758908
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 3.703 | 3.703 | 3.703 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   23000   -8460.0467   -8460.0467    -8545.638    -8545.638    331.24731    331.24731    23776.311    23776.311    1438.6961    1438.6961 
   24000   -8457.9523   -8457.9523   -8546.5899   -8546.5899    343.03666    343.03666    23783.329    23783.329    835.83028    835.83028 
Loop time of 8.70092 on 1 procs for 1000 steps with 2000 atoms

Performance: 9.930 ns/day, 2.417 hours/ns, 114.930 timesteps/s
25.3% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 8.217      | 8.217      | 8.217      |   0.0 | 94.44
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.052931   | 0.052931   | 0.052931   |   0.0 |  0.61
Output  | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 |   0.0 |  0.00
Modify  | 0.3892     | 0.3892     | 0.3892     |   0.0 |  4.47
Other   |            | 0.04174    |            |       |  0.48

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    3305 ave 3305 max 3305 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:  120710 ave 120710 max 120710 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 120710
Ave neighs/atom = 60.355
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 = 332.950425870866, Press = 6.09457951009528
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 3.703 | 3.703 | 3.703 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   24000   -8457.9523   -8457.9523   -8546.5899   -8546.5899    343.03666    343.03666    23783.329    23783.329    835.83028    835.83028 
   25000   -8461.0612   -8461.0612   -8546.2216   -8546.2216    329.57943    329.57943    23809.643    23809.643   -1360.6001   -1360.6001 
Loop time of 8.56461 on 1 procs for 1000 steps with 2000 atoms

Performance: 10.088 ns/day, 2.379 hours/ns, 116.759 timesteps/s
25.2% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 8.0289     | 8.0289     | 8.0289     |   0.0 | 93.74
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.11176    | 0.11176    | 0.11176    |   0.0 |  1.30
Output  | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 |   0.0 |  0.00
Modify  | 0.38261    | 0.38261    | 0.38261    |   0.0 |  4.47
Other   |            | 0.04136    |            |       |  0.48

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    3305 ave 3305 max 3305 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:  120582 ave 120582 max 120582 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 120582
Ave neighs/atom = 60.291
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 = 333.085669783446, Press = 6.63853880321416
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 3.703 | 3.703 | 3.703 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   25000   -8461.0612   -8461.0612   -8546.2216   -8546.2216    329.57943    329.57943    23809.643    23809.643   -1360.6001   -1360.6001 
   26000   -8460.2545   -8460.2545   -8546.6902   -8546.6902    334.51523    334.51523    23824.943    23824.943   -2603.4048   -2603.4048 
Loop time of 8.77347 on 1 procs for 1000 steps with 2000 atoms

Performance: 9.848 ns/day, 2.437 hours/ns, 113.980 timesteps/s
25.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 8.2348     | 8.2348     | 8.2348     |   0.0 | 93.86
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.11291    | 0.11291    | 0.11291    |   0.0 |  1.29
Output  | 3.0041e-05 | 3.0041e-05 | 3.0041e-05 |   0.0 |  0.00
Modify  | 0.38371    | 0.38371    | 0.38371    |   0.0 |  4.37
Other   |            | 0.04197    |            |       |  0.48

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    3314 ave 3314 max 3314 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:  120606 ave 120606 max 120606 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 120606
Ave neighs/atom = 60.303
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 = 333.045744484368, Press = 3.46473335330389
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 3.703 | 3.703 | 3.703 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   26000   -8460.2545   -8460.2545   -8546.6902   -8546.6902    334.51523    334.51523    23824.943    23824.943   -2603.4048   -2603.4048 
   27000   -8462.0182   -8462.0182   -8548.6017   -8548.6017    335.08727    335.08727    23805.127    23805.127   -1324.6983   -1324.6983 
Loop time of 8.63502 on 1 procs for 1000 steps with 2000 atoms

Performance: 10.006 ns/day, 2.399 hours/ns, 115.807 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    | 8.2452     | 8.2452     | 8.2452     |   0.0 | 95.49
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.082211   | 0.082211   | 0.082211   |   0.0 |  0.95
Output  | 5.6982e-05 | 5.6982e-05 | 5.6982e-05 |   0.0 |  0.00
Modify  | 0.2659     | 0.2659     | 0.2659     |   0.0 |  3.08
Other   |            | 0.04166    |            |       |  0.48

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    3306 ave 3306 max 3306 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:  120514 ave 120514 max 120514 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 120514
Ave neighs/atom = 60.257
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 = 332.974781475947, Press = 1.11284432084764
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 3.703 | 3.703 | 3.703 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   27000   -8462.0182   -8462.0182   -8548.6017   -8548.6017    335.08727    335.08727    23805.127    23805.127   -1324.6983   -1324.6983 
   28000   -8459.0616   -8459.0616   -8548.6675   -8548.6675    346.78442    346.78442     23800.63     23800.63   -884.08583   -884.08583 
Loop time of 8.48146 on 1 procs for 1000 steps with 2000 atoms

Performance: 10.187 ns/day, 2.356 hours/ns, 117.904 timesteps/s
25.8% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 8.0787     | 8.0787     | 8.0787     |   0.0 | 95.25
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.053014   | 0.053014   | 0.053014   |   0.0 |  0.63
Output  | 2.9802e-05 | 2.9802e-05 | 2.9802e-05 |   0.0 |  0.00
Modify  | 0.2689     | 0.2689     | 0.2689     |   0.0 |  3.17
Other   |            | 0.08079    |            |       |  0.95

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    3325 ave 3325 max 3325 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:  120428 ave 120428 max 120428 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 120428
Ave neighs/atom = 60.214
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 332.895782302807, Press = 0.376019545402053
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 3.703 | 3.703 | 3.703 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   28000   -8459.0616   -8459.0616   -8548.6675   -8548.6675    346.78442    346.78442     23800.63     23800.63   -884.08583   -884.08583 
   29000   -8461.3279   -8461.3279   -8546.6919   -8546.6919    330.36759    330.36759    23794.542    23794.542   -53.216483   -53.216483 
Loop time of 8.58336 on 1 procs for 1000 steps with 2000 atoms

Performance: 10.066 ns/day, 2.384 hours/ns, 116.505 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    | 7.9953     | 7.9953     | 7.9953     |   0.0 | 93.15
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.14321    | 0.14321    | 0.14321    |   0.0 |  1.67
Output  | 2.8849e-05 | 2.8849e-05 | 2.8849e-05 |   0.0 |  0.00
Modify  | 0.40288    | 0.40288    | 0.40288    |   0.0 |  4.69
Other   |            | 0.04193    |            |       |  0.49

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    3361 ave 3361 max 3361 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:  120564 ave 120564 max 120564 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 120564
Ave neighs/atom = 60.282
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 = 332.899184155734, Press = -0.149907200502964
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 3.703 | 3.703 | 3.703 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   29000   -8461.3279   -8461.3279   -8546.6919   -8546.6919    330.36759    330.36759    23794.542    23794.542   -53.216483   -53.216483 
   30000   -8457.9526   -8457.9526   -8546.3775   -8546.3775    342.21356    342.21356    23775.919    23775.919    1507.2826    1507.2826 
Loop time of 7.99468 on 1 procs for 1000 steps with 2000 atoms

Performance: 10.807 ns/day, 2.221 hours/ns, 125.083 timesteps/s
27.1% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 7.5205     | 7.5205     | 7.5205     |   0.0 | 94.07
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.10287    | 0.10287    | 0.10287    |   0.0 |  1.29
Output  | 2.2888e-05 | 2.2888e-05 | 2.2888e-05 |   0.0 |  0.00
Modify  | 0.31941    | 0.31941    | 0.31941    |   0.0 |  4.00
Other   |            | 0.05184    |            |       |  0.65

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    3348 ave 3348 max 3348 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:  120614 ave 120614 max 120614 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 120614
Ave neighs/atom = 60.307
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 = 332.940546018386, Press = -1.13803201289405
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 3.703 | 3.703 | 3.703 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   30000   -8457.9526   -8457.9526   -8546.3775   -8546.3775    342.21356    342.21356    23775.919    23775.919    1507.2826    1507.2826 
   31000   -8461.7979   -8461.7979   -8547.8062   -8547.8062    332.86096    332.86096    23734.289    23734.289    4435.3895    4435.3895 
Loop time of 8.42638 on 1 procs for 1000 steps with 2000 atoms

Performance: 10.254 ns/day, 2.341 hours/ns, 118.675 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    | 7.9597     | 7.9597     | 7.9597     |   0.0 | 94.46
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.10396    | 0.10396    | 0.10396    |   0.0 |  1.23
Output  | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 |   0.0 |  0.00
Modify  | 0.35043    | 0.35043    | 0.35043    |   0.0 |  4.16
Other   |            | 0.01224    |            |       |  0.15

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    3332 ave 3332 max 3332 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:  120736 ave 120736 max 120736 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 120736
Ave neighs/atom = 60.368
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
23791.8638136712

print "LAMMPS calculation completed"
LAMMPS calculation completed
quit 0