# 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 2.863848514854908*${_u_distance}
variable latticeconst_converted equal 2.863848514854908*1
lattice       bcc  ${latticeconst_converted}
lattice       bcc  2.86384851485491
Lattice spacing in x,y,z = 2.86385 2.86385 2.86385
region        simbox  block 0 10 0 10 0 10 units lattice
create_box    1 simbox
Created orthogonal box = (0 0 0) to (28.6385 28.6385 28.6385)
  1 by 1 by 1 MPI processor grid
create_atoms  1 box
Created 2000 atoms
  create_atoms CPU = 0.000467777 secs

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

kim_interactions Fe
#=== BEGIN kim_interactions ==================================
pair_style kim Morse_Shifted_GirifalcoWeizer_1959HighCutoff_Fe__MO_147603128437_004
pair_coeff * * Fe 
#=== END kim_interactions ====================================


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 23488.2210722736    
variable      V0_metal equal ${V0}/(${_u_distance}*${_u_distance}*${_u_distance})
variable      V0_metal equal 23488.2210722736/(${_u_distance}*${_u_distance}*${_u_distance})
variable      V0_metal equal 23488.2210722736/(1*${_u_distance}*${_u_distance})
variable      V0_metal equal 23488.2210722736/(1*1*${_u_distance})
variable      V0_metal equal 23488.2210722736/(1*1*1)
variable      V0_metal_times1000 equal ${V0_metal}*1000
variable      V0_metal_times1000 equal 23488.2210722736*1000

print "Initial system volume: ${V0_metal} Angstroms^3"
Initial system volume: 23488.2210722736 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 = 11.9775
  ghost atom cutoff = 11.9775
  binsize = 5.98874, bins = 5 5 5
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 11.9775
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 8.295 | 8.295 | 8.295 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
       0    -8268.405    -8268.405    -8354.488    -8354.488       333.15       333.15    23488.221    23488.221    3914.5995    3914.5995 
    1000   -8181.5529   -8181.5529   -8269.1388   -8269.1388    338.96673    338.96673    23727.426    23727.426   -1137.4389   -1137.4389 
Loop time of 49.077 on 1 procs for 1000 steps with 2000 atoms

Performance: 1.760 ns/day, 13.633 hours/ns, 20.376 timesteps/s
67.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 48.734     | 48.734     | 48.734     |   0.0 | 99.30
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.091079   | 0.091079   | 0.091079   |   0.0 |  0.19
Output  | 4.6968e-05 | 4.6968e-05 | 4.6968e-05 |   0.0 |  0.00
Modify  | 0.19067    | 0.19067    | 0.19067    |   0.0 |  0.39
Other   |            | 0.06088    |            |       |  0.12

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    10691 ave 10691 max 10691 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:  1.216e+06 ave 1.216e+06 max 1.216e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 1216000
Ave neighs/atom = 608
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) = 8.298 | 8.298 | 8.298 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    1000   -8181.5529   -8181.5529   -8269.1388   -8269.1388    338.96673    338.96673    23727.426    23727.426   -1137.4389   -1137.4389 
    2000    -8179.082    -8179.082   -8266.1257   -8266.1257    336.86837    336.86837    23734.939    23734.939   -1354.5442   -1354.5442 
Loop time of 53.5383 on 1 procs for 1000 steps with 2000 atoms

Performance: 1.614 ns/day, 14.872 hours/ns, 18.678 timesteps/s
61.8% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 53.107     | 53.107     | 53.107     |   0.0 | 99.19
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.17067    | 0.17067    | 0.17067    |   0.0 |  0.32
Output  | 5.1975e-05 | 5.1975e-05 | 5.1975e-05 |   0.0 |  0.00
Modify  | 0.22387    | 0.22387    | 0.22387    |   0.0 |  0.42
Other   |            | 0.03702    |            |       |  0.07

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    10691 ave 10691 max 10691 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:  1.20532e+06 ave 1.20532e+06 max 1.20532e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 1205316
Ave neighs/atom = 602.658
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) = 8.298 | 8.298 | 8.298 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    2000    -8179.082    -8179.082   -8266.1257   -8266.1257    336.86837    336.86837    23734.939    23734.939   -1354.5442   -1354.5442 
    3000   -8184.0748   -8184.0748    -8266.947    -8266.947    320.72389    320.72389    23691.609    23691.609     1513.314     1513.314 
Loop time of 51.5406 on 1 procs for 1000 steps with 2000 atoms

Performance: 1.676 ns/day, 14.317 hours/ns, 19.402 timesteps/s
64.8% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 51.233     | 51.233     | 51.233     |   0.0 | 99.40
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.15619    | 0.15619    | 0.15619    |   0.0 |  0.30
Output  | 4.6968e-05 | 4.6968e-05 | 4.6968e-05 |   0.0 |  0.00
Modify  | 0.1324     | 0.1324     | 0.1324     |   0.0 |  0.26
Other   |            | 0.01908    |            |       |  0.04

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    10691 ave 10691 max 10691 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:  1.20463e+06 ave 1.20463e+06 max 1.20463e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 1204628
Ave neighs/atom = 602.314
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) = 8.298 | 8.298 | 8.298 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    3000   -8184.0748   -8184.0748    -8266.947    -8266.947    320.72389    320.72389    23691.609    23691.609     1513.314     1513.314 
    4000   -8178.7587   -8178.7587   -8265.7114   -8265.7114    336.51599    336.51599    23701.379    23701.379    1125.7349    1125.7349 
Loop time of 42.1586 on 1 procs for 1000 steps with 2000 atoms

Performance: 2.049 ns/day, 11.711 hours/ns, 23.720 timesteps/s
78.8% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 41.826     | 41.826     | 41.826     |   0.0 | 99.21
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.11725    | 0.11725    | 0.11725    |   0.0 |  0.28
Output  | 5.1022e-05 | 5.1022e-05 | 5.1022e-05 |   0.0 |  0.00
Modify  | 0.19656    | 0.19656    | 0.19656    |   0.0 |  0.47
Other   |            | 0.01878    |            |       |  0.04

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    10691 ave 10691 max 10691 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:  1.20598e+06 ave 1.20598e+06 max 1.20598e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 1205978
Ave neighs/atom = 602.989
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) = 8.298 | 8.298 | 8.298 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    4000   -8178.7587   -8178.7587   -8265.7114   -8265.7114    336.51599    336.51599    23701.379    23701.379    1125.7349    1125.7349 
    5000   -8183.6191   -8183.6191   -8270.0729   -8270.0729    334.58509    334.58509    23764.166    23764.166   -3979.7596   -3979.7596 
Loop time of 44.7007 on 1 procs for 1000 steps with 2000 atoms

Performance: 1.933 ns/day, 12.417 hours/ns, 22.371 timesteps/s
76.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 44.403     | 44.403     | 44.403     |   0.0 | 99.33
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.091733   | 0.091733   | 0.091733   |   0.0 |  0.21
Output  | 3.8862e-05 | 3.8862e-05 | 3.8862e-05 |   0.0 |  0.00
Modify  | 0.1735     | 0.1735     | 0.1735     |   0.0 |  0.39
Other   |            | 0.03236    |            |       |  0.07

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    10691 ave 10691 max 10691 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:  1.20451e+06 ave 1.20451e+06 max 1.20451e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 1204506
Ave neighs/atom = 602.253
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 = 327.713235117728, Press = -456.611119623925
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 8.298 | 8.298 | 8.298 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    5000   -8183.6191   -8183.6191   -8270.0729   -8270.0729    334.58509    334.58509    23764.166    23764.166   -3979.7596   -3979.7596 
    6000   -8180.5807   -8180.5807   -8267.4367   -8267.4367     336.1415     336.1415    23720.894    23720.894   -550.75723   -550.75723 
Loop time of 51.8423 on 1 procs for 1000 steps with 2000 atoms

Performance: 1.667 ns/day, 14.401 hours/ns, 19.289 timesteps/s
64.4% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 51.505     | 51.505     | 51.505     |   0.0 | 99.35
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.1371     | 0.1371     | 0.1371     |   0.0 |  0.26
Output  | 3.9816e-05 | 3.9816e-05 | 3.9816e-05 |   0.0 |  0.00
Modify  | 0.181      | 0.181      | 0.181      |   0.0 |  0.35
Other   |            | 0.01904    |            |       |  0.04

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    10691 ave 10691 max 10691 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:  1.2028e+06 ave 1.2028e+06 max 1.2028e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 1202796
Ave neighs/atom = 601.398
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 = 333.172590670873, Press = 96.5143703617769
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 8.298 | 8.298 | 8.298 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    6000   -8180.5807   -8180.5807   -8267.4367   -8267.4367     336.1415     336.1415    23720.894    23720.894   -550.75723   -550.75723 
    7000   -8181.0612   -8181.0612   -8265.7492   -8265.7492    327.75164    327.75164    23694.973    23694.973    1511.7793    1511.7793 
Loop time of 56.1466 on 1 procs for 1000 steps with 2000 atoms

Performance: 1.539 ns/day, 15.596 hours/ns, 17.811 timesteps/s
59.3% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 55.695     | 55.695     | 55.695     |   0.0 | 99.19
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.12833    | 0.12833    | 0.12833    |   0.0 |  0.23
Output  | 3.9101e-05 | 3.9101e-05 | 3.9101e-05 |   0.0 |  0.00
Modify  | 0.27379    | 0.27379    | 0.27379    |   0.0 |  0.49
Other   |            | 0.04994    |            |       |  0.09

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    10691 ave 10691 max 10691 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:  1.20519e+06 ave 1.20519e+06 max 1.20519e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 1205192
Ave neighs/atom = 602.596
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 = 333.116210580555, Press = 0.354306568763518
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 8.298 | 8.298 | 8.298 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    7000   -8181.0612   -8181.0612   -8265.7492   -8265.7492    327.75164    327.75164    23694.973    23694.973    1511.7793    1511.7793 
    8000   -8180.5581   -8180.5581   -8266.0662   -8266.0662    330.92531    330.92531    23710.843    23710.843    354.31322    354.31322 
Loop time of 55.6601 on 1 procs for 1000 steps with 2000 atoms

Performance: 1.552 ns/day, 15.461 hours/ns, 17.966 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    | 55.341     | 55.341     | 55.341     |   0.0 | 99.43
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.14642    | 0.14642    | 0.14642    |   0.0 |  0.26
Output  | 5.6982e-05 | 5.6982e-05 | 5.6982e-05 |   0.0 |  0.00
Modify  | 0.1536     | 0.1536     | 0.1536     |   0.0 |  0.28
Other   |            | 0.01938    |            |       |  0.03

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    10691 ave 10691 max 10691 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:  1.20582e+06 ave 1.20582e+06 max 1.20582e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 1205820
Ave neighs/atom = 602.91
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 = 332.596958418801, Press = -5.35568939033275
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 8.298 | 8.298 | 8.298 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    8000   -8180.5581   -8180.5581   -8266.0662   -8266.0662    330.92531    330.92531    23710.843    23710.843    354.31322    354.31322 
    9000   -8181.8145   -8181.8145    -8266.627    -8266.627    328.23301    328.23301    23727.727    23727.727    -1035.718    -1035.718 
Loop time of 46.9981 on 1 procs for 1000 steps with 2000 atoms

Performance: 1.838 ns/day, 13.055 hours/ns, 21.277 timesteps/s
72.3% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 46.634     | 46.634     | 46.634     |   0.0 | 99.23
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.10997    | 0.10997    | 0.10997    |   0.0 |  0.23
Output  | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 |   0.0 |  0.00
Modify  | 0.22158    | 0.22158    | 0.22158    |   0.0 |  0.47
Other   |            | 0.03236    |            |       |  0.07

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    10691 ave 10691 max 10691 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:  1.20567e+06 ave 1.20567e+06 max 1.20567e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 1205668
Ave neighs/atom = 602.834
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 = 332.570525548155, Press = -4.87671317495995
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 8.298 | 8.298 | 8.298 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    9000   -8181.8145   -8181.8145    -8266.627    -8266.627    328.23301    328.23301    23727.727    23727.727    -1035.718    -1035.718 
   10000   -8178.5319   -8178.5319    -8267.658    -8267.658    344.92723    344.92723    23732.372    23732.372   -1267.6851   -1267.6851 
Loop time of 46.5049 on 1 procs for 1000 steps with 2000 atoms

Performance: 1.858 ns/day, 12.918 hours/ns, 21.503 timesteps/s
71.9% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 46.192     | 46.192     | 46.192     |   0.0 | 99.33
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.1234     | 0.1234     | 0.1234     |   0.0 |  0.27
Output  | 3.2187e-05 | 3.2187e-05 | 3.2187e-05 |   0.0 |  0.00
Modify  | 0.17016    | 0.17016    | 0.17016    |   0.0 |  0.37
Other   |            | 0.01887    |            |       |  0.04

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    10691 ave 10691 max 10691 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:  1.20583e+06 ave 1.20583e+06 max 1.20583e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 1205830
Ave neighs/atom = 602.915
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 = 333.166951427887, Press = 9.83286382804432
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 8.298 | 8.298 | 8.298 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   10000   -8178.5319   -8178.5319    -8267.658    -8267.658    344.92723    344.92723    23732.372    23732.372   -1267.6851   -1267.6851 
   11000     -8181.18     -8181.18    -8268.664    -8268.664    338.57182    338.57182    23672.369    23672.369    2798.8711    2798.8711 
Loop time of 45.5064 on 1 procs for 1000 steps with 2000 atoms

Performance: 1.899 ns/day, 12.641 hours/ns, 21.975 timesteps/s
73.9% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 45.236     | 45.236     | 45.236     |   0.0 | 99.41
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.087394   | 0.087394   | 0.087394   |   0.0 |  0.19
Output  | 4.2915e-05 | 4.2915e-05 | 4.2915e-05 |   0.0 |  0.00
Modify  | 0.16414    | 0.16414    | 0.16414    |   0.0 |  0.36
Other   |            | 0.01886    |            |       |  0.04

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    10691 ave 10691 max 10691 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:  1.20602e+06 ave 1.20602e+06 max 1.20602e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 1206020
Ave neighs/atom = 603.01
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 = 333.361719458811, Press = 5.75663308273757
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 8.298 | 8.298 | 8.298 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   11000     -8181.18     -8181.18    -8268.664    -8268.664    338.57182    338.57182    23672.369    23672.369    2798.8711    2798.8711 
   12000   -8184.4799   -8184.4799    -8268.822    -8268.822    326.41286    326.41286    23703.891    23703.891    385.79925    385.79925 
Loop time of 44.3761 on 1 procs for 1000 steps with 2000 atoms

Performance: 1.947 ns/day, 12.327 hours/ns, 22.535 timesteps/s
75.2% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 44.028     | 44.028     | 44.028     |   0.0 | 99.22
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.14434    | 0.14434    | 0.14434    |   0.0 |  0.33
Output  | 3.8147e-05 | 3.8147e-05 | 3.8147e-05 |   0.0 |  0.00
Modify  | 0.17145    | 0.17145    | 0.17145    |   0.0 |  0.39
Other   |            | 0.03191    |            |       |  0.07

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    10691 ave 10691 max 10691 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:  1.20793e+06 ave 1.20793e+06 max 1.20793e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 1207932
Ave neighs/atom = 603.966
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 = 333.566296927908, Press = -11.8369925117935
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 8.298 | 8.298 | 8.298 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   12000   -8184.4799   -8184.4799    -8268.822    -8268.822    326.41286    326.41286    23703.891    23703.891    385.79925    385.79925 
   13000    -8178.563    -8178.563   -8266.2046   -8266.2046    339.18204    339.18204    23745.795    23745.795   -1993.9838   -1993.9838 
Loop time of 47.1002 on 1 procs for 1000 steps with 2000 atoms

Performance: 1.834 ns/day, 13.083 hours/ns, 21.231 timesteps/s
71.3% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 46.684     | 46.684     | 46.684     |   0.0 | 99.12
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.13049    | 0.13049    | 0.13049    |   0.0 |  0.28
Output  | 3.0041e-05 | 3.0041e-05 | 3.0041e-05 |   0.0 |  0.00
Modify  | 0.26722    | 0.26722    | 0.26722    |   0.0 |  0.57
Other   |            | 0.01901    |            |       |  0.04

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    10691 ave 10691 max 10691 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:  1.20656e+06 ave 1.20656e+06 max 1.20656e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 1206558
Ave neighs/atom = 603.279
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 = 333.471968744126, Press = 0.234905631256879
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 8.298 | 8.298 | 8.298 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   13000    -8178.563    -8178.563   -8266.2046   -8266.2046    339.18204    339.18204    23745.795    23745.795   -1993.9838   -1993.9838 
   14000   -8181.8691   -8181.8691   -8267.2465   -8267.2465    330.41956    330.41956    23710.037    23710.037    267.77592    267.77592 
Loop time of 40.4015 on 1 procs for 1000 steps with 2000 atoms

Performance: 2.139 ns/day, 11.223 hours/ns, 24.752 timesteps/s
82.6% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 40.082     | 40.082     | 40.082     |   0.0 | 99.21
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.095434   | 0.095434   | 0.095434   |   0.0 |  0.24
Output  | 5.2929e-05 | 5.2929e-05 | 5.2929e-05 |   0.0 |  0.00
Modify  | 0.18734    | 0.18734    | 0.18734    |   0.0 |  0.46
Other   |            | 0.03717    |            |       |  0.09

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    10691 ave 10691 max 10691 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:  1.20455e+06 ave 1.20455e+06 max 1.20455e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 1204546
Ave neighs/atom = 602.273
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 = 333.453430243878, Press = 6.41759104865317
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 8.298 | 8.298 | 8.298 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   14000   -8181.8691   -8181.8691   -8267.2465   -8267.2465    330.41956    330.41956    23710.037    23710.037    267.77592    267.77592 
   15000   -8177.4856   -8177.4856    -8265.869    -8265.869    342.05306    342.05306    23699.595    23699.595    1313.6124    1313.6124 
Loop time of 40.6974 on 1 procs for 1000 steps with 2000 atoms

Performance: 2.123 ns/day, 11.305 hours/ns, 24.572 timesteps/s
81.9% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 40.434     | 40.434     | 40.434     |   0.0 | 99.35
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.1117     | 0.1117     | 0.1117     |   0.0 |  0.27
Output  | 3.2187e-05 | 3.2187e-05 | 3.2187e-05 |   0.0 |  0.00
Modify  | 0.11892    | 0.11892    | 0.11892    |   0.0 |  0.29
Other   |            | 0.03293    |            |       |  0.08

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    10691 ave 10691 max 10691 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:  1.20614e+06 ave 1.20614e+06 max 1.20614e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 1206136
Ave neighs/atom = 603.068
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 = 333.507762845186, Press = -2.08006558016391
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 8.298 | 8.298 | 8.298 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   15000   -8177.4856   -8177.4856    -8265.869    -8265.869    342.05306    342.05306    23699.595    23699.595    1313.6124    1313.6124 
   16000   -8182.8918   -8182.8918   -8268.5624   -8268.5624     331.5538     331.5538    23714.403    23714.403   -270.16912   -270.16912 
Loop time of 48.3473 on 1 procs for 1000 steps with 2000 atoms

Performance: 1.787 ns/day, 13.430 hours/ns, 20.684 timesteps/s
69.2% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 48.026     | 48.026     | 48.026     |   0.0 | 99.34
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.13519    | 0.13519    | 0.13519    |   0.0 |  0.28
Output  | 3.9101e-05 | 3.9101e-05 | 3.9101e-05 |   0.0 |  0.00
Modify  | 0.15394    | 0.15394    | 0.15394    |   0.0 |  0.32
Other   |            | 0.03193    |            |       |  0.07

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    10691 ave 10691 max 10691 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:  1.20637e+06 ave 1.20637e+06 max 1.20637e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 1206366
Ave neighs/atom = 603.183
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 = 333.551039796788, Press = -2.50356771496799
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 8.298 | 8.298 | 8.298 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   16000   -8182.8918   -8182.8918   -8268.5624   -8268.5624     331.5538     331.5538    23714.403    23714.403   -270.16912   -270.16912 
   17000   -8185.1607   -8185.1607   -8269.1369   -8269.1369    324.99662    324.99662    23720.516    23720.516   -856.27772   -856.27772 
Loop time of 48.8913 on 1 procs for 1000 steps with 2000 atoms

Performance: 1.767 ns/day, 13.581 hours/ns, 20.454 timesteps/s
67.5% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 48.557     | 48.557     | 48.557     |   0.0 | 99.32
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.12261    | 0.12261    | 0.12261    |   0.0 |  0.25
Output  | 3.0041e-05 | 3.0041e-05 | 3.0041e-05 |   0.0 |  0.00
Modify  | 0.17956    | 0.17956    | 0.17956    |   0.0 |  0.37
Other   |            | 0.03182    |            |       |  0.07

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    10691 ave 10691 max 10691 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:  1.20588e+06 ave 1.20588e+06 max 1.20588e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 1205878
Ave neighs/atom = 602.939
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 = 333.415441424514, Press = 0.801942858997532
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 8.298 | 8.298 | 8.298 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   17000   -8185.1607   -8185.1607   -8269.1369   -8269.1369    324.99662    324.99662    23720.516    23720.516   -856.27772   -856.27772 
   18000   -8179.2788   -8179.2788   -8267.8345   -8267.8345    342.71959    342.71959    23709.324    23709.324    307.38447    307.38447 
Loop time of 47.8813 on 1 procs for 1000 steps with 2000 atoms

Performance: 1.804 ns/day, 13.300 hours/ns, 20.885 timesteps/s
70.1% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 47.6       | 47.6       | 47.6       |   0.0 | 99.41
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.097775   | 0.097775   | 0.097775   |   0.0 |  0.20
Output  | 3.8147e-05 | 3.8147e-05 | 3.8147e-05 |   0.0 |  0.00
Modify  | 0.16432    | 0.16432    | 0.16432    |   0.0 |  0.34
Other   |            | 0.0192     |            |       |  0.04

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    10691 ave 10691 max 10691 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:  1.20632e+06 ave 1.20632e+06 max 1.20632e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 1206324
Ave neighs/atom = 603.162
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 = 333.212046785251, Press = 2.36928172901457
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 8.298 | 8.298 | 8.298 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   18000   -8179.2788   -8179.2788   -8267.8345   -8267.8345    342.71959    342.71959    23709.324    23709.324    307.38447    307.38447 
   19000   -8182.9633   -8182.9633   -8268.6552   -8268.6552    331.63644    331.63644    23676.277    23676.277    2399.0985    2399.0985 
Loop time of 46.9393 on 1 procs for 1000 steps with 2000 atoms

Performance: 1.841 ns/day, 13.039 hours/ns, 21.304 timesteps/s
71.3% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 46.695     | 46.695     | 46.695     |   0.0 | 99.48
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.10489    | 0.10489    | 0.10489    |   0.0 |  0.22
Output  | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 |   0.0 |  0.00
Modify  | 0.12033    | 0.12033    | 0.12033    |   0.0 |  0.26
Other   |            | 0.0189     |            |       |  0.04

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    10691 ave 10691 max 10691 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:  1.2062e+06 ave 1.2062e+06 max 1.2062e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 1206196
Ave neighs/atom = 603.098
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 = 333.115162198365, Press = -3.74752572878188
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 8.298 | 8.298 | 8.298 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   19000   -8182.9633   -8182.9633   -8268.6552   -8268.6552    331.63644    331.63644    23676.277    23676.277    2399.0985    2399.0985 
   20000   -8180.3339   -8180.3339   -8265.9233   -8265.9233    331.23984    331.23984    23758.836    23758.836   -3000.5176   -3000.5176 
Loop time of 43.4009 on 1 procs for 1000 steps with 2000 atoms

Performance: 1.991 ns/day, 12.056 hours/ns, 23.041 timesteps/s
77.8% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 43.103     | 43.103     | 43.103     |   0.0 | 99.31
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.12998    | 0.12998    | 0.12998    |   0.0 |  0.30
Output  | 3.8147e-05 | 3.8147e-05 | 3.8147e-05 |   0.0 |  0.00
Modify  | 0.1472     | 0.1472     | 0.1472     |   0.0 |  0.34
Other   |            | 0.02023    |            |       |  0.05

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    10691 ave 10691 max 10691 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:  1.20687e+06 ave 1.20687e+06 max 1.20687e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 1206874
Ave neighs/atom = 603.437
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 = 333.306489634944, Press = -4.40841506953026
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 8.298 | 8.298 | 8.298 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   20000   -8180.3339   -8180.3339   -8265.9233   -8265.9233    331.23984    331.23984    23758.836    23758.836   -3000.5176   -3000.5176 
   21000    -8184.247    -8184.247   -8266.5409   -8266.5409    318.48586    318.48586    23722.754    23722.754   -693.95313   -693.95313 
Loop time of 44.372 on 1 procs for 1000 steps with 2000 atoms

Performance: 1.947 ns/day, 12.326 hours/ns, 22.537 timesteps/s
75.5% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 44.076     | 44.076     | 44.076     |   0.0 | 99.33
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.13736    | 0.13736    | 0.13736    |   0.0 |  0.31
Output  | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 |   0.0 |  0.00
Modify  | 0.13931    | 0.13931    | 0.13931    |   0.0 |  0.31
Other   |            | 0.0191     |            |       |  0.04

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    10691 ave 10691 max 10691 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:  1.20328e+06 ave 1.20328e+06 max 1.20328e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 1203276
Ave neighs/atom = 601.638
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 = 333.217613215625, Press = 4.69896468597953
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 8.298 | 8.298 | 8.298 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   21000    -8184.247    -8184.247   -8266.5409   -8266.5409    318.48586    318.48586    23722.754    23722.754   -693.95313   -693.95313 
   22000   -8180.7281   -8180.7281   -8267.6286   -8267.6286    336.31364    336.31364    23693.106    23693.106    1448.5606    1448.5606 
Loop time of 41.3424 on 1 procs for 1000 steps with 2000 atoms

Performance: 2.090 ns/day, 11.484 hours/ns, 24.188 timesteps/s
79.8% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 41.079     | 41.079     | 41.079     |   0.0 | 99.36
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.11398    | 0.11398    | 0.11398    |   0.0 |  0.28
Output  | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 |   0.0 |  0.00
Modify  | 0.12052    | 0.12052    | 0.12052    |   0.0 |  0.29
Other   |            | 0.02899    |            |       |  0.07

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    10691 ave 10691 max 10691 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:  1.20442e+06 ave 1.20442e+06 max 1.20442e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 1204420
Ave neighs/atom = 602.21
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
23713.3287213446

print "LAMMPS calculation completed"
LAMMPS calculation completed
quit 0