# 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 2.868830233812332*${_u_distance}
variable latticeconst_converted equal 2.868830233812332*1
lattice       bcc  ${latticeconst_converted}
lattice       bcc  2.86883023381233
Lattice spacing in x,y,z = 2.86883 2.86883 2.86883
region        simbox  block 0 10 0 10 0 10 units lattice
create_box    1 simbox
Created orthogonal box = (0 0 0) to (28.6883 28.6883 28.6883)
  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 Morse_Shifted_GirifalcoWeizer_1959MedCutoff_Fe__MO_984358344196_003
WARNING: KIM Model does not provide `partialParticleVirial'; virial per atom will be zero (src/KIM/pair_kim.cpp:1089)
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 23611.0090385845    
variable      V0_metal equal ${V0}/(${_u_distance}*${_u_distance}*${_u_distance})
variable      V0_metal equal 23611.0090385845/(${_u_distance}*${_u_distance}*${_u_distance})
variable      V0_metal equal 23611.0090385845/(1*${_u_distance}*${_u_distance})
variable      V0_metal equal 23611.0090385845/(1*1*${_u_distance})
variable      V0_metal equal 23611.0090385845/(1*1*1)
variable      V0_metal_times1000 equal ${V0_metal}*1000
variable      V0_metal_times1000 equal 23611.0090385845*1000

print "Initial system volume: ${V0_metal} Angstroms^3"
Initial system volume: 23611.0090385845 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 293.15*${_u_temperature}
variable temp_converted equal 293.15*1
variable Tdamp_converted equal 0.1*${_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 293.15 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 293.15 ${temp_converted} ${Tdamp_converted}               iso ${press_converted} ${press_converted} ${Pdamp_converted}
fix           ensemble all npt temp 293.15 293.15 ${Tdamp_converted}               iso ${press_converted} ${press_converted} ${Pdamp_converted}
fix           ensemble all npt temp 293.15 293.15 0.1               iso ${press_converted} ${press_converted} ${Pdamp_converted}
fix           ensemble all npt temp 293.15 293.15 0.1               iso 0 ${press_converted} ${Pdamp_converted}
fix           ensemble all npt temp 293.15 293.15 0.1               iso 0 0 ${Pdamp_converted}
fix           ensemble all npt temp 293.15 293.15 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  "293.15 - 0.2"
variable      T_up  equal  "293.15 + 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 = 10.319
  ghost atom cutoff = 10.319
  binsize = 5.1595, bins = 6 6 6
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 10.319
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 6.277 | 6.277 | 6.277 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
       0   -8185.0942   -8185.0942   -8260.8415   -8260.8415       293.15       293.15    23611.009    23611.009    3426.6706    3426.6706 
    1000   -8108.7202   -8108.7202   -8184.8505   -8184.8505    294.63212    294.63212    23779.747    23779.747    1927.0795    1927.0795 
Loop time of 25.8887 on 1 procs for 1000 steps with 2000 atoms

Performance: 3.337 ns/day, 7.191 hours/ns, 38.627 timesteps/s
50.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 25.637     | 25.637     | 25.637     |   0.0 | 99.03
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.093541   | 0.093541   | 0.093541   |   0.0 |  0.36
Output  | 4.1008e-05 | 4.1008e-05 | 4.1008e-05 |   0.0 |  0.00
Modify  | 0.14332    | 0.14332    | 0.14332    |   0.0 |  0.55
Other   |            | 0.01485    |            |       |  0.06

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8745 ave 8745 max 8745 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:  772000 ave 772000 max 772000 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 772000
Ave neighs/atom = 386
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) = 6.281 | 6.281 | 6.281 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    1000   -8108.7202   -8108.7202   -8184.8505   -8184.8505    294.63212    294.63212    23779.747    23779.747    1927.0795    1927.0795 
    2000   -8106.5769   -8106.5769   -8182.6937   -8182.6937    294.57964    294.57964     23798.49     23798.49    847.27157    847.27157 
Loop time of 26.3107 on 1 procs for 1000 steps with 2000 atoms

Performance: 3.284 ns/day, 7.309 hours/ns, 38.007 timesteps/s
49.9% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 26.01      | 26.01      | 26.01      |   0.0 | 98.86
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.10279    | 0.10279    | 0.10279    |   0.0 |  0.39
Output  | 3.9816e-05 | 3.9816e-05 | 3.9816e-05 |   0.0 |  0.00
Modify  | 0.14294    | 0.14294    | 0.14294    |   0.0 |  0.54
Other   |            | 0.05523    |            |       |  0.21

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8745 ave 8745 max 8745 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:  757188 ave 757188 max 757188 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 757188
Ave neighs/atom = 378.594
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) = 6.281 | 6.281 | 6.281 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    2000   -8106.5769   -8106.5769   -8182.6937   -8182.6937    294.57964    294.57964     23798.49     23798.49    847.27157    847.27157 
    3000   -8111.0203   -8111.0203   -8186.5367   -8186.5367    292.25598    292.25598      23807.1      23807.1   -311.66149   -311.66149 
Loop time of 25.0661 on 1 procs for 1000 steps with 2000 atoms

Performance: 3.447 ns/day, 6.963 hours/ns, 39.895 timesteps/s
52.5% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 24.755     | 24.755     | 24.755     |   0.0 | 98.76
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.1331     | 0.1331     | 0.1331     |   0.0 |  0.53
Output  | 4.6968e-05 | 4.6968e-05 | 4.6968e-05 |   0.0 |  0.00
Modify  | 0.14248    | 0.14248    | 0.14248    |   0.0 |  0.57
Other   |            | 0.03543    |            |       |  0.14

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8745 ave 8745 max 8745 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:  755884 ave 755884 max 755884 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 755884
Ave neighs/atom = 377.942
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) = 6.281 | 6.281 | 6.281 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    3000   -8111.0203   -8111.0203   -8186.5367   -8186.5367    292.25598    292.25598      23807.1      23807.1   -311.66149   -311.66149 
    4000   -8106.3479   -8106.3479   -8181.1957   -8181.1957    289.66864    289.66864    23824.346    23824.346   -832.42093   -832.42093 
Loop time of 23.5376 on 1 procs for 1000 steps with 2000 atoms

Performance: 3.671 ns/day, 6.538 hours/ns, 42.485 timesteps/s
55.5% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 23.328     | 23.328     | 23.328     |   0.0 | 99.11
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.072225   | 0.072225   | 0.072225   |   0.0 |  0.31
Output  | 4.1008e-05 | 4.1008e-05 | 4.1008e-05 |   0.0 |  0.00
Modify  | 0.12219    | 0.12219    | 0.12219    |   0.0 |  0.52
Other   |            | 0.01494    |            |       |  0.06

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8745 ave 8745 max 8745 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:  755046 ave 755046 max 755046 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 755046
Ave neighs/atom = 377.523
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) = 6.281 | 6.281 | 6.281 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    4000   -8106.3479   -8106.3479   -8181.1957   -8181.1957    289.66864    289.66864    23824.346    23824.346   -832.42093   -832.42093 
    5000   -8110.5214   -8110.5214   -8184.1313   -8184.1313    284.87795    284.87795    23833.877    23833.877   -1920.3154   -1920.3154 
Loop time of 21.5975 on 1 procs for 1000 steps with 2000 atoms

Performance: 4.000 ns/day, 5.999 hours/ns, 46.302 timesteps/s
60.5% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 21.387     | 21.387     | 21.387     |   0.0 | 99.02
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.0519     | 0.0519     | 0.0519     |   0.0 |  0.24
Output  | 4.3154e-05 | 4.3154e-05 | 4.3154e-05 |   0.0 |  0.00
Modify  | 0.13413    | 0.13413    | 0.13413    |   0.0 |  0.62
Other   |            | 0.02484    |            |       |  0.12

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8745 ave 8745 max 8745 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:  752740 ave 752740 max 752740 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 752740
Ave neighs/atom = 376.37
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 = 288.213683375155, Press = 631.757888798643
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 6.281 | 6.281 | 6.281 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    5000   -8110.5214   -8110.5214   -8184.1313   -8184.1313    284.87795    284.87795    23833.877    23833.877   -1920.3154   -1920.3154 
    6000   -8107.5347   -8107.5347   -8183.2923   -8183.2923    293.18983    293.18983    23867.949    23867.949   -4097.7978   -4097.7978 
Loop time of 22.8165 on 1 procs for 1000 steps with 2000 atoms

Performance: 3.787 ns/day, 6.338 hours/ns, 43.828 timesteps/s
57.4% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 22.592     | 22.592     | 22.592     |   0.0 | 99.02
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.052195   | 0.052195   | 0.052195   |   0.0 |  0.23
Output  | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 |   0.0 |  0.00
Modify  | 0.13716    | 0.13716    | 0.13716    |   0.0 |  0.60
Other   |            | 0.03486    |            |       |  0.15

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8745 ave 8745 max 8745 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:  752606 ave 752606 max 752606 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 752606
Ave neighs/atom = 376.303
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 = 293.431598795613, Press = 3.93203941242498
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 6.281 | 6.281 | 6.281 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    6000   -8107.5347   -8107.5347   -8183.2923   -8183.2923    293.18983    293.18983    23867.949    23867.949   -4097.7978   -4097.7978 
    7000   -8110.1163   -8110.1163   -8185.4791   -8185.4791    291.66198    291.66198    23836.562    23836.562   -2225.1295   -2225.1295 
Loop time of 23.2287 on 1 procs for 1000 steps with 2000 atoms

Performance: 3.720 ns/day, 6.452 hours/ns, 43.050 timesteps/s
56.2% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 22.973     | 22.973     | 22.973     |   0.0 | 98.90
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.09262    | 0.09262    | 0.09262    |   0.0 |  0.40
Output  | 2.2888e-05 | 2.2888e-05 | 2.2888e-05 |   0.0 |  0.00
Modify  | 0.1481     | 0.1481     | 0.1481     |   0.0 |  0.64
Other   |            | 0.01487    |            |       |  0.06

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8745 ave 8745 max 8745 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:  750174 ave 750174 max 750174 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 750174
Ave neighs/atom = 375.087
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 = 292.767164565476, Press = -6.64210925803897
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 6.281 | 6.281 | 6.281 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    7000   -8110.1163   -8110.1163   -8185.4791   -8185.4791    291.66198    291.66198    23836.562    23836.562   -2225.1295   -2225.1295 
    8000   -8103.8539   -8103.8539   -8181.7392   -8181.7392    301.42412    301.42412    23816.716    23816.716   -191.43904   -191.43904 
Loop time of 24.8223 on 1 procs for 1000 steps with 2000 atoms

Performance: 3.481 ns/day, 6.895 hours/ns, 40.286 timesteps/s
53.7% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 24.608     | 24.608     | 24.608     |   0.0 | 99.14
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.072324   | 0.072324   | 0.072324   |   0.0 |  0.29
Output  | 2.1935e-05 | 2.1935e-05 | 2.1935e-05 |   0.0 |  0.00
Modify  | 0.12751    | 0.12751    | 0.12751    |   0.0 |  0.51
Other   |            | 0.01485    |            |       |  0.06

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8743 ave 8743 max 8743 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:  752770 ave 752770 max 752770 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 752770
Ave neighs/atom = 376.385
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 = 293.523367619709, Press = 3.42654189608763
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 6.281 | 6.281 | 6.281 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    8000   -8103.8539   -8103.8539   -8181.7392   -8181.7392    301.42412    301.42412    23816.716    23816.716   -191.43904   -191.43904 
    9000   -8108.7634   -8108.7634   -8186.2623   -8186.2623    299.92871    299.92871    23787.997    23787.997    1220.8292    1220.8292 
Loop time of 20.7617 on 1 procs for 1000 steps with 2000 atoms

Performance: 4.162 ns/day, 5.767 hours/ns, 48.166 timesteps/s
63.9% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 20.505     | 20.505     | 20.505     |   0.0 | 98.76
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.1134     | 0.1134     | 0.1134     |   0.0 |  0.55
Output  | 3.0041e-05 | 3.0041e-05 | 3.0041e-05 |   0.0 |  0.00
Modify  | 0.10848    | 0.10848    | 0.10848    |   0.0 |  0.52
Other   |            | 0.03511    |            |       |  0.17

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8745 ave 8745 max 8745 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:  754196 ave 754196 max 754196 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 754196
Ave neighs/atom = 377.098
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 = 293.769567133099, Press = 4.43712829571582
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 6.281 | 6.281 | 6.281 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    9000   -8108.7634   -8108.7634   -8186.2623   -8186.2623    299.92871    299.92871    23787.997    23787.997    1220.8292    1220.8292 
   10000   -8107.5973   -8107.5973   -8183.5954   -8183.5954    294.12067    294.12067    23779.161    23779.161    2054.2171    2054.2171 
Loop time of 24.3834 on 1 procs for 1000 steps with 2000 atoms

Performance: 3.543 ns/day, 6.773 hours/ns, 41.011 timesteps/s
53.8% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 24.188     | 24.188     | 24.188     |   0.0 | 99.20
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.053037   | 0.053037   | 0.053037   |   0.0 |  0.22
Output  | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 |   0.0 |  0.00
Modify  | 0.10683    | 0.10683    | 0.10683    |   0.0 |  0.44
Other   |            | 0.03525    |            |       |  0.14

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8745 ave 8745 max 8745 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:  756946 ave 756946 max 756946 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 756946
Ave neighs/atom = 378.473
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 294.191290693979, Press = 9.27695998241059
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 6.281 | 6.281 | 6.281 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   10000   -8107.5973   -8107.5973   -8183.5954   -8183.5954    294.12067    294.12067    23779.161    23779.161    2054.2171    2054.2171 
   11000    -8107.078    -8107.078    -8182.648    -8182.648     292.4635     292.4635    23777.389    23777.389    2346.8182    2346.8182 
Loop time of 22.9169 on 1 procs for 1000 steps with 2000 atoms

Performance: 3.770 ns/day, 6.366 hours/ns, 43.636 timesteps/s
57.4% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 22.642     | 22.642     | 22.642     |   0.0 | 98.80
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.05307    | 0.05307    | 0.05307    |   0.0 |  0.23
Output  | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 |   0.0 |  0.00
Modify  | 0.18692    | 0.18692    | 0.18692    |   0.0 |  0.82
Other   |            | 0.03531    |            |       |  0.15

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8745 ave 8745 max 8745 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:  757276 ave 757276 max 757276 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 757276
Ave neighs/atom = 378.638
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 = 293.933873378902, Press = 15.3960018338353
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 6.281 | 6.281 | 6.281 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   11000    -8107.078    -8107.078    -8182.648    -8182.648     292.4635     292.4635    23777.389    23777.389    2346.8182    2346.8182 
   12000   -8110.1279   -8110.1279   -8186.6095   -8186.6095    295.99159    295.99159    23786.342    23786.342    1160.7599    1160.7599 
Loop time of 23.5037 on 1 procs for 1000 steps with 2000 atoms

Performance: 3.676 ns/day, 6.529 hours/ns, 42.546 timesteps/s
55.9% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 23.208     | 23.208     | 23.208     |   0.0 | 98.74
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.092248   | 0.092248   | 0.092248   |   0.0 |  0.39
Output  | 2.2173e-05 | 2.2173e-05 | 2.2173e-05 |   0.0 |  0.00
Modify  | 0.16807    | 0.16807    | 0.16807    |   0.0 |  0.72
Other   |            | 0.0351     |            |       |  0.15

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8745 ave 8745 max 8745 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:  756870 ave 756870 max 756870 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 756870
Ave neighs/atom = 378.435
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 = 293.523024916225, Press = 23.7671444331638
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 6.281 | 6.281 | 6.281 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   12000   -8110.1279   -8110.1279   -8186.6095   -8186.6095    295.99159    295.99159    23786.342    23786.342    1160.7599    1160.7599 
   13000   -8105.8007   -8105.8007    -8182.234    -8182.234    295.80478    295.80478    23817.868    23817.868   -445.08484   -445.08484 
Loop time of 21.3929 on 1 procs for 1000 steps with 2000 atoms

Performance: 4.039 ns/day, 5.942 hours/ns, 46.744 timesteps/s
61.3% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 21.158     | 21.158     | 21.158     |   0.0 | 98.90
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.11258    | 0.11258    | 0.11258    |   0.0 |  0.53
Output  | 2.1935e-05 | 2.1935e-05 | 2.1935e-05 |   0.0 |  0.00
Modify  | 0.10725    | 0.10725    | 0.10725    |   0.0 |  0.50
Other   |            | 0.01509    |            |       |  0.07

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8745 ave 8745 max 8745 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:  756608 ave 756608 max 756608 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 756608
Ave neighs/atom = 378.304
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 = 293.479022879716, Press = 14.234123409239
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 6.281 | 6.281 | 6.281 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   13000   -8105.8007   -8105.8007    -8182.234    -8182.234    295.80478    295.80478    23817.868    23817.868   -445.08484   -445.08484 
   14000   -8110.2912   -8110.2912   -8184.7373   -8184.7373    288.11412    288.11412    23816.746    23816.746   -786.54773   -786.54773 
Loop time of 23.1816 on 1 procs for 1000 steps with 2000 atoms

Performance: 3.727 ns/day, 6.439 hours/ns, 43.138 timesteps/s
57.2% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 22.985     | 22.985     | 22.985     |   0.0 | 99.15
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.072305   | 0.072305   | 0.072305   |   0.0 |  0.31
Output  | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 |   0.0 |  0.00
Modify  | 0.10897    | 0.10897    | 0.10897    |   0.0 |  0.47
Other   |            | 0.01504    |            |       |  0.06

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8745 ave 8745 max 8745 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:  754138 ave 754138 max 754138 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 754138
Ave neighs/atom = 377.069
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 = 293.510066183042, Press = 9.10959564614939
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 6.281 | 6.281 | 6.281 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   14000   -8110.2912   -8110.2912   -8184.7373   -8184.7373    288.11412    288.11412    23816.746    23816.746   -786.54773   -786.54773 
   15000   -8108.8108   -8108.8108   -8186.4794   -8186.4794    300.58563    300.58563    23828.463    23828.463    -1706.282    -1706.282 
Loop time of 21.6491 on 1 procs for 1000 steps with 2000 atoms

Performance: 3.991 ns/day, 6.014 hours/ns, 46.191 timesteps/s
60.7% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 21.313     | 21.313     | 21.313     |   0.0 | 98.45
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.17316    | 0.17316    | 0.17316    |   0.0 |  0.80
Output  | 2.8133e-05 | 2.8133e-05 | 2.8133e-05 |   0.0 |  0.00
Modify  | 0.14735    | 0.14735    | 0.14735    |   0.0 |  0.68
Other   |            | 0.01514    |            |       |  0.07

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8745 ave 8745 max 8745 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:  753842 ave 753842 max 753842 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 753842
Ave neighs/atom = 376.921
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 = 293.528138847472, Press = 7.72987939708443
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 6.281 | 6.281 | 6.281 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   15000   -8108.8108   -8108.8108   -8186.4794   -8186.4794    300.58563    300.58563    23828.463    23828.463    -1706.282    -1706.282 
   16000   -8109.0256   -8109.0256   -8184.1292   -8184.1292    290.65859    290.65859    23839.195    23839.195   -2308.2412   -2308.2412 
Loop time of 22.711 on 1 procs for 1000 steps with 2000 atoms

Performance: 3.804 ns/day, 6.309 hours/ns, 44.031 timesteps/s
58.1% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 22.426     | 22.426     | 22.426     |   0.0 | 98.74
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.09224    | 0.09224    | 0.09224    |   0.0 |  0.41
Output  | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 |   0.0 |  0.00
Modify  | 0.17779    | 0.17779    | 0.17779    |   0.0 |  0.78
Other   |            | 0.01505    |            |       |  0.07

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8745 ave 8745 max 8745 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:  753300 ave 753300 max 753300 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 753300
Ave neighs/atom = 376.65
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 = 293.193249753543, Press = 4.93653921593249
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 6.281 | 6.281 | 6.281 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   16000   -8109.0256   -8109.0256   -8184.1292   -8184.1292    290.65859    290.65859    23839.195    23839.195   -2308.2412   -2308.2412 
   17000   -8106.8403   -8106.8403   -8183.4579   -8183.4579    296.51803    296.51803    23858.851    23858.851   -3480.2599   -3480.2599 
Loop time of 20.2147 on 1 procs for 1000 steps with 2000 atoms

Performance: 4.274 ns/day, 5.615 hours/ns, 49.469 timesteps/s
64.5% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 19.94      | 19.94      | 19.94      |   0.0 | 98.64
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.1325     | 0.1325     | 0.1325     |   0.0 |  0.66
Output  | 2.8849e-05 | 2.8849e-05 | 2.8849e-05 |   0.0 |  0.00
Modify  | 0.12723    | 0.12723    | 0.12723    |   0.0 |  0.63
Other   |            | 0.01489    |            |       |  0.07

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8745 ave 8745 max 8745 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:  752190 ave 752190 max 752190 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 752190
Ave neighs/atom = 376.095
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 = 293.046763494752, Press = -1.31881304856777
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 6.281 | 6.281 | 6.281 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   17000   -8106.8403   -8106.8403   -8183.4579   -8183.4579    296.51803    296.51803    23858.851    23858.851   -3480.2599   -3480.2599 
   18000   -8110.3195   -8110.3195   -8185.0857   -8185.0857    289.35304    289.35304    23823.111    23823.111   -1259.7154   -1259.7154 
Loop time of 22.9013 on 1 procs for 1000 steps with 2000 atoms

Performance: 3.773 ns/day, 6.361 hours/ns, 43.666 timesteps/s
57.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 22.678     | 22.678     | 22.678     |   0.0 | 99.02
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.072466   | 0.072466   | 0.072466   |   0.0 |  0.32
Output  | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 |   0.0 |  0.00
Modify  | 0.13647    | 0.13647    | 0.13647    |   0.0 |  0.60
Other   |            | 0.01484    |            |       |  0.06

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8745 ave 8745 max 8745 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:  751076 ave 751076 max 751076 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 751076
Ave neighs/atom = 375.538
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 = 293.099829883844, Press = -3.53110080607567
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 6.281 | 6.281 | 6.281 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   18000   -8110.3195   -8110.3195   -8185.0857   -8185.0857    289.35304    289.35304    23823.111    23823.111   -1259.7154   -1259.7154 
   19000    -8106.709    -8106.709   -8181.8323   -8181.8323    290.73471    290.73471    23806.791    23806.791    283.03417    283.03417 
Loop time of 20.7615 on 1 procs for 1000 steps with 2000 atoms

Performance: 4.162 ns/day, 5.767 hours/ns, 48.166 timesteps/s
63.1% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 20.557     | 20.557     | 20.557     |   0.0 | 99.02
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.082208   | 0.082208   | 0.082208   |   0.0 |  0.40
Output  | 4.6015e-05 | 4.6015e-05 | 4.6015e-05 |   0.0 |  0.00
Modify  | 0.1072     | 0.1072     | 0.1072     |   0.0 |  0.52
Other   |            | 0.01476    |            |       |  0.07

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8745 ave 8745 max 8745 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:  753872 ave 753872 max 753872 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 753872
Ave neighs/atom = 376.936
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 = 293.274519347707, Press = 1.12259610278462
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 6.281 | 6.281 | 6.281 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   19000    -8106.709    -8106.709   -8181.8323   -8181.8323    290.73471    290.73471    23806.791    23806.791    283.03417    283.03417 
   20000   -8106.8232   -8106.8232   -8183.5013   -8183.5013    296.75221    296.75221    23796.822    23796.822    868.28297    868.28297 
Loop time of 20.7991 on 1 procs for 1000 steps with 2000 atoms

Performance: 4.154 ns/day, 5.778 hours/ns, 48.079 timesteps/s
62.8% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 20.508     | 20.508     | 20.508     |   0.0 | 98.60
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.072881   | 0.072881   | 0.072881   |   0.0 |  0.35
Output  | 2.3127e-05 | 2.3127e-05 | 2.3127e-05 |   0.0 |  0.00
Modify  | 0.2032     | 0.2032     | 0.2032     |   0.0 |  0.98
Other   |            | 0.01458    |            |       |  0.07

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8745 ave 8745 max 8745 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:  753958 ave 753958 max 753958 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 753958
Ave neighs/atom = 376.979
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 = 293.349856595969, Press = 2.33509875833914
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 6.281 | 6.281 | 6.281 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   20000   -8106.8232   -8106.8232   -8183.5013   -8183.5013    296.75221    296.75221    23796.822    23796.822    868.28297    868.28297 
   21000   -8110.1808   -8110.1808   -8186.7918   -8186.7918    296.49252    296.49252    23777.209    23777.209    1740.4434    1740.4434 
Loop time of 24.0696 on 1 procs for 1000 steps with 2000 atoms

Performance: 3.590 ns/day, 6.686 hours/ns, 41.546 timesteps/s
53.9% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 23.746     | 23.746     | 23.746     |   0.0 | 98.66
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.16167    | 0.16167    | 0.16167    |   0.0 |  0.67
Output  | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 |   0.0 |  0.00
Modify  | 0.14694    | 0.14694    | 0.14694    |   0.0 |  0.61
Other   |            | 0.01479    |            |       |  0.06

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8745 ave 8745 max 8745 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:  755636 ave 755636 max 755636 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 755636
Ave neighs/atom = 377.818
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 = 293.479853585759, Press = 3.05965517165084
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 6.281 | 6.281 | 6.281 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   21000   -8110.1808   -8110.1808   -8186.7918   -8186.7918    296.49252    296.49252    23777.209    23777.209    1740.4434    1740.4434 
   22000    -8109.564    -8109.564   -8185.2022   -8185.2022    292.72774    292.72774    23757.652    23757.652    3288.4978    3288.4978 
Loop time of 25.7314 on 1 procs for 1000 steps with 2000 atoms

Performance: 3.358 ns/day, 7.148 hours/ns, 38.863 timesteps/s
50.8% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 25.357     | 25.357     | 25.357     |   0.0 | 98.55
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.13513    | 0.13513    | 0.13513    |   0.0 |  0.53
Output  | 0.0073509  | 0.0073509  | 0.0073509  |   0.0 |  0.03
Modify  | 0.18668    | 0.18668    | 0.18668    |   0.0 |  0.73
Other   |            | 0.04478    |            |       |  0.17

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8745 ave 8745 max 8745 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:  756664 ave 756664 max 756664 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 756664
Ave neighs/atom = 378.332
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 = 293.304832147877, Press = 5.60203777204957
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 6.281 | 6.281 | 6.281 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   22000    -8109.564    -8109.564   -8185.2022   -8185.2022    292.72774    292.72774    23757.652    23757.652    3288.4978    3288.4978 
   23000   -8107.6193   -8107.6193   -8184.4803   -8184.4803    297.46005    297.46005    23766.784    23766.784    2866.0748    2866.0748 
Loop time of 28.523 on 1 procs for 1000 steps with 2000 atoms

Performance: 3.029 ns/day, 7.923 hours/ns, 35.059 timesteps/s
46.3% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 28.159     | 28.159     | 28.159     |   0.0 | 98.72
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.18091    | 0.18091    | 0.18091    |   0.0 |  0.63
Output  | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 |   0.0 |  0.00
Modify  | 0.16779    | 0.16779    | 0.16779    |   0.0 |  0.59
Other   |            | 0.01495    |            |       |  0.05

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8745 ave 8745 max 8745 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:  758020 ave 758020 max 758020 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 758020
Ave neighs/atom = 379.01
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 = 293.323278637774, Press = 7.53063542247625
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 6.281 | 6.281 | 6.281 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   23000   -8107.6193   -8107.6193   -8184.4803   -8184.4803    297.46005    297.46005    23766.784    23766.784    2866.0748    2866.0748 
   24000   -8104.7045   -8104.7045   -8181.3526   -8181.3526    296.63644    296.63644    23809.344    23809.344    315.62526    315.62526 
Loop time of 28.4567 on 1 procs for 1000 steps with 2000 atoms

Performance: 3.036 ns/day, 7.905 hours/ns, 35.141 timesteps/s
46.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 28.163     | 28.163     | 28.163     |   0.0 | 98.97
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.15309    | 0.15309    | 0.15309    |   0.0 |  0.54
Output  | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 |   0.0 |  0.00
Modify  | 0.12572    | 0.12572    | 0.12572    |   0.0 |  0.44
Other   |            | 0.01468    |            |       |  0.05

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8745 ave 8745 max 8745 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:  757508 ave 757508 max 757508 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 757508
Ave neighs/atom = 378.754
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 = 293.354605203435, Press = 5.08781483894405
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 6.281 | 6.281 | 6.281 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   24000   -8104.7045   -8104.7045   -8181.3526   -8181.3526    296.63644    296.63644    23809.344    23809.344    315.62526    315.62526 
   25000   -8110.7854   -8110.7854   -8185.5016   -8185.5016    289.15942    289.15942     23810.99     23810.99   -470.14303   -470.14303 
Loop time of 28.1597 on 1 procs for 1000 steps with 2000 atoms

Performance: 3.068 ns/day, 7.822 hours/ns, 35.512 timesteps/s
46.4% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 27.856     | 27.856     | 27.856     |   0.0 | 98.92
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.074416   | 0.074416   | 0.074416   |   0.0 |  0.26
Output  | 2.1935e-05 | 2.1935e-05 | 2.1935e-05 |   0.0 |  0.00
Modify  | 0.1745     | 0.1745     | 0.1745     |   0.0 |  0.62
Other   |            | 0.05474    |            |       |  0.19

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8745 ave 8745 max 8745 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:  754430 ave 754430 max 754430 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 754430
Ave neighs/atom = 377.215
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 = 293.420610823198, Press = 4.01036873750198
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 6.281 | 6.281 | 6.281 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   25000   -8110.7854   -8110.7854   -8185.5016   -8185.5016    289.15942    289.15942     23810.99     23810.99   -470.14303   -470.14303 
   26000   -8109.9501   -8109.9501    -8185.227    -8185.227    291.32933    291.32933    23820.174    23820.174   -1067.8843   -1067.8843 
Loop time of 27.1963 on 1 procs for 1000 steps with 2000 atoms

Performance: 3.177 ns/day, 7.555 hours/ns, 36.770 timesteps/s
47.9% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 26.853     | 26.853     | 26.853     |   0.0 | 98.74
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.091805   | 0.091805   | 0.091805   |   0.0 |  0.34
Output  | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 |   0.0 |  0.00
Modify  | 0.21591    | 0.21591    | 0.21591    |   0.0 |  0.79
Other   |            | 0.03523    |            |       |  0.13

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8745 ave 8745 max 8745 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:  754592 ave 754592 max 754592 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 754592
Ave neighs/atom = 377.296
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 = 293.367996278891, Press = 3.5797309797184
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 6.281 | 6.281 | 6.281 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   26000   -8109.9501   -8109.9501    -8185.227    -8185.227    291.32933    291.32933    23820.174    23820.174   -1067.8843   -1067.8843 
   27000   -8109.0283   -8109.0283   -8185.6092   -8185.6092    296.37609    296.37609    23844.078    23844.078   -2707.1711   -2707.1711 
Loop time of 23.8478 on 1 procs for 1000 steps with 2000 atoms

Performance: 3.623 ns/day, 6.624 hours/ns, 41.933 timesteps/s
54.8% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 23.595     | 23.595     | 23.595     |   0.0 | 98.94
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.092582   | 0.092582   | 0.092582   |   0.0 |  0.39
Output  | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 |   0.0 |  0.00
Modify  | 0.14553    | 0.14553    | 0.14553    |   0.0 |  0.61
Other   |            | 0.01465    |            |       |  0.06

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8745 ave 8745 max 8745 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:  753914 ave 753914 max 753914 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 753914
Ave neighs/atom = 376.957
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 = 293.379237277972, Press = 1.52294123570619
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 6.281 | 6.281 | 6.281 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   27000   -8109.0283   -8109.0283   -8185.6092   -8185.6092    296.37609    296.37609    23844.078    23844.078   -2707.1711   -2707.1711 
   28000   -8108.8496   -8108.8496   -8183.9837   -8183.9837    290.77684    290.77684    23846.681    23846.681   -2716.7459   -2716.7459 
Loop time of 22.9021 on 1 procs for 1000 steps with 2000 atoms

Performance: 3.773 ns/day, 6.362 hours/ns, 43.664 timesteps/s
57.2% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 22.647     | 22.647     | 22.647     |   0.0 | 98.89
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.073101   | 0.073101   | 0.073101   |   0.0 |  0.32
Output  | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 |   0.0 |  0.00
Modify  | 0.16651    | 0.16651    | 0.16651    |   0.0 |  0.73
Other   |            | 0.01514    |            |       |  0.07

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8745 ave 8745 max 8745 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:  752314 ave 752314 max 752314 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 752314
Ave neighs/atom = 376.157
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 = 293.257158334559, Press = -0.68472008603959
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 6.281 | 6.281 | 6.281 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   28000   -8108.8496   -8108.8496   -8183.9837   -8183.9837    290.77684    290.77684    23846.681    23846.681   -2716.7459   -2716.7459 
   29000   -8110.6444   -8110.6444   -8185.1266   -8185.1266    288.25359    288.25359    23815.317    23815.317   -764.53436   -764.53436 
Loop time of 21.1566 on 1 procs for 1000 steps with 2000 atoms

Performance: 4.084 ns/day, 5.877 hours/ns, 47.266 timesteps/s
61.5% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 20.922     | 20.922     | 20.922     |   0.0 | 98.89
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.073773   | 0.073773   | 0.073773   |   0.0 |  0.35
Output  | 2.8849e-05 | 2.8849e-05 | 2.8849e-05 |   0.0 |  0.00
Modify  | 0.12664    | 0.12664    | 0.12664    |   0.0 |  0.60
Other   |            | 0.03456    |            |       |  0.16

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8739 ave 8739 max 8739 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:  751850 ave 751850 max 751850 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 751850
Ave neighs/atom = 375.925
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 = 293.246167477947, Press = -0.450548533715435
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 6.281 | 6.281 | 6.281 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   29000   -8110.6444   -8110.6444   -8185.1266   -8185.1266    288.25359    288.25359    23815.317    23815.317   -764.53436   -764.53436 
   30000   -8105.8269   -8105.8269   -8182.6933   -8182.6933    297.48063    297.48063    23803.171    23803.171    567.94582    567.94582 
Loop time of 19.9621 on 1 procs for 1000 steps with 2000 atoms

Performance: 4.328 ns/day, 5.545 hours/ns, 50.095 timesteps/s
65.6% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 19.749     | 19.749     | 19.749     |   0.0 | 98.93
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.051736   | 0.051736   | 0.051736   |   0.0 |  0.26
Output  | 3.0041e-05 | 3.0041e-05 | 3.0041e-05 |   0.0 |  0.00
Modify  | 0.14674    | 0.14674    | 0.14674    |   0.0 |  0.74
Other   |            | 0.0145     |            |       |  0.07

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8745 ave 8745 max 8745 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:  754088 ave 754088 max 754088 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 754088
Ave neighs/atom = 377.044
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_T293.15.out"  else  "print 'not_converged'  file output/vol_T293.15.out"
print '${V}'  file output/vol_T293.15.out
23807.4717407136

print "LAMMPS calculation completed"
LAMMPS calculation completed
quit 0