# 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 4.044650807976723*${_u_distance}
variable latticeconst_converted equal 4.044650807976723*1
lattice       fcc  ${latticeconst_converted}
lattice       fcc  4.04465080797672
Lattice spacing in x,y,z = 4.0446508 4.0446508 4.0446508
region        simbox  block 0 10 0 10 0 10 units lattice
create_box    1 simbox
Created orthogonal box = (0.0000000 0.0000000 0.0000000) to (40.446508 40.446508 40.446508)
  1 by 1 by 1 MPI processor grid
create_atoms  1 box
Created 4000 atoms
  create_atoms CPU = 0.019 seconds

variable mass_converted equal 26.981538*${_u_mass}
variable mass_converted equal 26.981538*1

kim_interactions Al
#=== BEGIN kim_interactions ==================================
pair_style kim MEAM_LAMMPS_KimSeolJi_2017_PtAl__MO_793141037706_000
pair_coeff * * Al
#=== END kim_interactions ====================================


mass          1 ${mass_converted}
mass          1 26.981538

# initial volume
variable      v equal vol        # assign formula
variable      V0 equal ${v}    # evaluate initial value
variable      V0 equal 66167.2521387954    
variable      V0_metal equal ${V0}/(${_u_distance}*${_u_distance}*${_u_distance})
variable      V0_metal equal 66167.2521387954/(${_u_distance}*${_u_distance}*${_u_distance})
variable      V0_metal equal 66167.2521387954/(1*${_u_distance}*${_u_distance})
variable      V0_metal equal 66167.2521387954/(1*1*${_u_distance})
variable      V0_metal equal 66167.2521387954/(1*1*1)
variable      V0_metal_times1000 equal ${V0_metal}*1000
variable      V0_metal_times1000 equal 66167.2521387954*1000

print "Initial system volume: ${V0_metal} Angstroms^3"
Initial system volume: 66167.2521387954 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 273.15*${_u_temperature}
variable temp_converted equal 273.15*1
variable Tdamp_converted equal 0.1*${_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 273.15 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 273.15 ${temp_converted} ${Tdamp_converted}               iso ${press_converted} ${press_converted} ${Pdamp_converted}
fix           ensemble all npt temp 273.15 273.15 ${Tdamp_converted}               iso ${press_converted} ${press_converted} ${Pdamp_converted}
fix           ensemble all npt temp 273.15 273.15 0.1               iso ${press_converted} ${press_converted} ${Pdamp_converted}
fix           ensemble all npt temp 273.15 273.15 0.1               iso 0 ${press_converted} ${Pdamp_converted}
fix           ensemble all npt temp 273.15 273.15 0.1               iso 0 0 ${Pdamp_converted}
fix           ensemble all npt temp 273.15 273.15 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  "273.15 - 0.2"
variable      T_up  equal  "273.15 + 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 = 8
  ghost atom cutoff = 8
  binsize = 4, bins = 11 11 11
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 8
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 5.370 | 5.370 | 5.370 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
       0   -13298.806   -13298.806       -13440       -13440       273.15       273.15    66167.252    66167.252    2279.2583    2279.2583 
    1000   -13142.643   -13142.643   -13293.567   -13293.567    291.97237    291.97237    67223.723    67223.723    796.51608    796.51608 
Loop time of 231.41 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.373 ns/day, 64.281 hours/ns, 4.321 timesteps/s
52.4% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 230.99     | 230.99     | 230.99     |   0.0 | 99.82
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.10421    | 0.10421    | 0.10421    |   0.0 |  0.05
Output  | 4.36e-05   | 4.36e-05   | 4.36e-05   |   0.0 |  0.00
Modify  | 0.25851    | 0.25851    | 0.25851    |   0.0 |  0.11
Other   |            | 0.05853    |            |       |  0.03

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        5841.00 ave        5841 max        5841 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:         0.00000 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:      536000.0 ave      536000 max      536000 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 536000
Ave neighs/atom = 134.00000
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) = 5.371 | 5.371 | 5.371 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    1000   -13142.643   -13142.643   -13293.567   -13293.567    291.97237    291.97237    67223.723    67223.723    796.51608    796.51608 
    2000   -13158.024   -13158.024   -13294.654   -13294.654     264.3213     264.3213    67217.302    67217.302    548.54649    548.54649 
Loop time of 275.926 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.313 ns/day, 76.646 hours/ns, 3.624 timesteps/s
47.1% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 275.51     | 275.51     | 275.51     |   0.0 | 99.85
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.081588   | 0.081588   | 0.081588   |   0.0 |  0.03
Output  | 3.68e-05   | 3.68e-05   | 3.68e-05   |   0.0 |  0.00
Modify  | 0.31816    | 0.31816    | 0.31816    |   0.0 |  0.12
Other   |            | 0.01856    |            |       |  0.01

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        5989.00 ave        5989 max        5989 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:         0.00000 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:      539274.0 ave      539274 max      539274 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 539274
Ave neighs/atom = 134.81850
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) = 5.371 | 5.371 | 5.371 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    2000   -13158.024   -13158.024   -13294.654   -13294.654     264.3213     264.3213    67217.302    67217.302    548.54649    548.54649 
    3000   -13148.569   -13148.569   -13286.727   -13286.727    267.27541    267.27541    67264.825    67264.825    485.79849    485.79849 
Loop time of 268.43 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.322 ns/day, 74.564 hours/ns, 3.725 timesteps/s
48.4% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 267.98     | 267.98     | 267.98     |   0.0 | 99.83
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.11886    | 0.11886    | 0.11886    |   0.0 |  0.04
Output  | 4.9e-05    | 4.9e-05    | 4.9e-05    |   0.0 |  0.00
Modify  | 0.28126    | 0.28126    | 0.28126    |   0.0 |  0.10
Other   |            | 0.04868    |            |       |  0.02

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        6038.00 ave        6038 max        6038 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:         0.00000 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:      539296.0 ave      539296 max      539296 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 539296
Ave neighs/atom = 134.82400
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) = 5.371 | 5.371 | 5.371 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    3000   -13148.569   -13148.569   -13286.727   -13286.727    267.27541    267.27541    67264.825    67264.825    485.79849    485.79849 
    4000    -13155.15    -13155.15   -13294.921   -13294.921    270.39709    270.39709    67251.479    67251.479    124.87658    124.87658 
Loop time of 270.044 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.320 ns/day, 75.012 hours/ns, 3.703 timesteps/s
48.1% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 269.6      | 269.6      | 269.6      |   0.0 | 99.84
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.087311   | 0.087311   | 0.087311   |   0.0 |  0.03
Output  | 3.89e-05   | 3.89e-05   | 3.89e-05   |   0.0 |  0.00
Modify  | 0.31626    | 0.31626    | 0.31626    |   0.0 |  0.12
Other   |            | 0.0394     |            |       |  0.01

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        6020.00 ave        6020 max        6020 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:         0.00000 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:      539314.0 ave      539314 max      539314 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 539314
Ave neighs/atom = 134.82850
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) = 5.371 | 5.371 | 5.371 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    4000    -13155.15    -13155.15   -13294.921   -13294.921    270.39709    270.39709    67251.479    67251.479    124.87658    124.87658 
    5000     -13152.5     -13152.5   -13293.216   -13293.216    272.22618    272.22618    67249.256    67249.256    307.60003    307.60003 
Loop time of 274.571 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.315 ns/day, 76.270 hours/ns, 3.642 timesteps/s
47.3% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 274.07     | 274.07     | 274.07     |   0.0 | 99.82
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.092125   | 0.092125   | 0.092125   |   0.0 |  0.03
Output  | 5.01e-05   | 5.01e-05   | 5.01e-05   |   0.0 |  0.00
Modify  | 0.34906    | 0.34906    | 0.34906    |   0.0 |  0.13
Other   |            | 0.05866    |            |       |  0.02

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        6035.00 ave        6035 max        6035 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:         0.00000 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:      539280.0 ave      539280 max      539280 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 539280
Ave neighs/atom = 134.82000
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 = 274.980908313725, Press = 252.620761865035
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.371 | 5.371 | 5.371 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    5000     -13152.5     -13152.5   -13293.216   -13293.216    272.22618    272.22618    67249.256    67249.256    307.60003    307.60003 
    6000   -13150.846   -13150.846   -13290.927   -13290.927    270.99449    270.99449    67245.185    67245.185    512.89685    512.89685 
Loop time of 262.037 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.330 ns/day, 72.788 hours/ns, 3.816 timesteps/s
49.8% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 261.63     | 261.63     | 261.63     |   0.0 | 99.85
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.098699   | 0.098699   | 0.098699   |   0.0 |  0.04
Output  | 2.92e-05   | 2.92e-05   | 2.92e-05   |   0.0 |  0.00
Modify  | 0.27295    | 0.27295    | 0.27295    |   0.0 |  0.10
Other   |            | 0.03112    |            |       |  0.01

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        5979.00 ave        5979 max        5979 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:         0.00000 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:      539266.0 ave      539266 max      539266 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 539266
Ave neighs/atom = 134.81650
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 = 272.680665107832, Press = 41.1093121622523
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.371 | 5.371 | 5.371 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    6000   -13150.846   -13150.846   -13290.927   -13290.927    270.99449    270.99449    67245.185    67245.185    512.89685    512.89685 
    7000   -13154.276   -13154.276   -13293.203   -13293.203    268.76433    268.76433    67254.082    67254.082    153.95285    153.95285 
Loop time of 260.071 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.332 ns/day, 72.242 hours/ns, 3.845 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    | 259.59     | 259.59     | 259.59     |   0.0 | 99.81
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.060021   | 0.060021   | 0.060021   |   0.0 |  0.02
Output  | 3.67e-05   | 3.67e-05   | 3.67e-05   |   0.0 |  0.00
Modify  | 0.40663    | 0.40663    | 0.40663    |   0.0 |  0.16
Other   |            | 0.01838    |            |       |  0.01

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        6020.00 ave        6020 max        6020 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:         0.00000 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:      539248.0 ave      539248 max      539248 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 539248
Ave neighs/atom = 134.81200
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 = 273.170652902702, Press = 28.6957354634494
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.371 | 5.371 | 5.371 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    7000   -13154.276   -13154.276   -13293.203   -13293.203    268.76433    268.76433    67254.082    67254.082    153.95285    153.95285 
    8000   -13151.428   -13151.428   -13294.172   -13294.172    276.14942    276.14942    67298.294    67298.294   -317.79649   -317.79649 
Loop time of 256.735 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.337 ns/day, 71.315 hours/ns, 3.895 timesteps/s
50.2% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 256.45     | 256.45     | 256.45     |   0.0 | 99.89
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.038443   | 0.038443   | 0.038443   |   0.0 |  0.01
Output  | 2.89e-05   | 2.89e-05   | 2.89e-05   |   0.0 |  0.00
Modify  | 0.22567    | 0.22567    | 0.22567    |   0.0 |  0.09
Other   |            | 0.01828    |            |       |  0.01

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        6005.00 ave        6005 max        6005 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:         0.00000 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:      539328.0 ave      539328 max      539328 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 539328
Ave neighs/atom = 134.83200
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 = 272.958619327109, Press = 13.7004205193436
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.371 | 5.371 | 5.371 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    8000   -13151.428   -13151.428   -13294.172   -13294.172    276.14942    276.14942    67298.294    67298.294   -317.79649   -317.79649 
    9000   -13152.828   -13152.828   -13295.295   -13295.295    275.61249    275.61249    67288.272    67288.272   -256.96883   -256.96883 
Loop time of 256.569 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.337 ns/day, 71.269 hours/ns, 3.898 timesteps/s
50.3% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 256.12     | 256.12     | 256.12     |   0.0 | 99.83
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.079028   | 0.079028   | 0.079028   |   0.0 |  0.03
Output  | 2.95e-05   | 2.95e-05   | 2.95e-05   |   0.0 |  0.00
Modify  | 0.32778    | 0.32778    | 0.32778    |   0.0 |  0.13
Other   |            | 0.03847    |            |       |  0.01

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        5993.00 ave        5993 max        5993 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:         0.00000 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:      539126.0 ave      539126 max      539126 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 539126
Ave neighs/atom = 134.78150
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 = 272.779284988673, Press = 7.77808342557813
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.371 | 5.371 | 5.371 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    9000   -13152.828   -13152.828   -13295.295   -13295.295    275.61249    275.61249    67288.272    67288.272   -256.96883   -256.96883 
   10000   -13149.107   -13149.107   -13290.709   -13290.709    273.93847    273.93847    67298.697    67298.697   -66.677548   -66.677548 
Loop time of 237.832 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.363 ns/day, 66.064 hours/ns, 4.205 timesteps/s
54.5% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 237.42     | 237.42     | 237.42     |   0.0 | 99.83
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.058764   | 0.058764   | 0.058764   |   0.0 |  0.02
Output  | 2.97e-05   | 2.97e-05   | 2.97e-05   |   0.0 |  0.00
Modify  | 0.31356    | 0.31356    | 0.31356    |   0.0 |  0.13
Other   |            | 0.03832    |            |       |  0.02

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        6001.00 ave        6001 max        6001 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:         0.00000 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:      539148.0 ave      539148 max      539148 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 539148
Ave neighs/atom = 134.78700
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 = 272.629790058434, Press = 3.62836283565144
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.371 | 5.371 | 5.371 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   10000   -13149.107   -13149.107   -13290.709   -13290.709    273.93847    273.93847    67298.697    67298.697   -66.677548   -66.677548 
   11000   -13154.954   -13154.954   -13295.291   -13295.291    271.49055    271.49055    67277.592    67277.592   -236.45743   -236.45743 
Loop time of 210.691 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.410 ns/day, 58.525 hours/ns, 4.746 timesteps/s
61.6% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 210.35     | 210.35     | 210.35     |   0.0 | 99.84
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.041221   | 0.041221   | 0.041221   |   0.0 |  0.02
Output  | 3.56e-05   | 3.56e-05   | 3.56e-05   |   0.0 |  0.00
Modify  | 0.28182    | 0.28182    | 0.28182    |   0.0 |  0.13
Other   |            | 0.01844    |            |       |  0.01

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        6009.00 ave        6009 max        6009 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:         0.00000 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:      539262.0 ave      539262 max      539262 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 539262
Ave neighs/atom = 134.81550
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 = 272.737650989633, Press = 1.99797140840309
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.371 | 5.371 | 5.371 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   11000   -13154.954   -13154.954   -13295.291   -13295.291    271.49055    271.49055    67277.592    67277.592   -236.45743   -236.45743 
   12000   -13150.596   -13150.596   -13292.458   -13292.458    274.44076    274.44076    67300.342    67300.342   -184.10924   -184.10924 
Loop time of 178.096 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.485 ns/day, 49.471 hours/ns, 5.615 timesteps/s
72.6% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 177.71     | 177.71     | 177.71     |   0.0 | 99.78
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.038816   | 0.038816   | 0.038816   |   0.0 |  0.02
Output  | 2.88e-05   | 2.88e-05   | 2.88e-05   |   0.0 |  0.00
Modify  | 0.32806    | 0.32806    | 0.32806    |   0.0 |  0.18
Other   |            | 0.01858    |            |       |  0.01

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        6009.00 ave        6009 max        6009 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:         0.00000 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:      539184.0 ave      539184 max      539184 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 539184
Ave neighs/atom = 134.79600
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 = 272.723318321835, Press = 2.48359640937774
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.371 | 5.371 | 5.371 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   12000   -13150.596   -13150.596   -13292.458   -13292.458    274.44076    274.44076    67300.342    67300.342   -184.10924   -184.10924 
   13000   -13158.927   -13158.927   -13297.592   -13297.592    268.25753    268.25753    67277.896    67277.896    -386.1451    -386.1451 
Loop time of 173.835 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.497 ns/day, 48.287 hours/ns, 5.753 timesteps/s
74.4% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 173.56     | 173.56     | 173.56     |   0.0 | 99.84
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.038707   | 0.038707   | 0.038707   |   0.0 |  0.02
Output  | 3.01e-05   | 3.01e-05   | 3.01e-05   |   0.0 |  0.00
Modify  | 0.21507    | 0.21507    | 0.21507    |   0.0 |  0.12
Other   |            | 0.02198    |            |       |  0.01

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        6001.00 ave        6001 max        6001 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:         0.00000 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:      539136.0 ave      539136 max      539136 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 539136
Ave neighs/atom = 134.78400
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 = 272.609850905501, Press = 2.87299044742867
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.371 | 5.371 | 5.371 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   13000   -13158.927   -13158.927   -13297.592   -13297.592    268.25753    268.25753    67277.896    67277.896    -386.1451    -386.1451 
   14000   -13150.114   -13150.114   -13291.816   -13291.816    274.13304    274.13304    67340.973    67340.973    -670.2132    -670.2132 
Loop time of 174.44 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.495 ns/day, 48.456 hours/ns, 5.733 timesteps/s
74.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 174.05     | 174.05     | 174.05     |   0.0 | 99.78
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.0887     | 0.0887     | 0.0887     |   0.0 |  0.05
Output  | 3.67e-05   | 3.67e-05   | 3.67e-05   |   0.0 |  0.00
Modify  | 0.2828     | 0.2828     | 0.2828     |   0.0 |  0.16
Other   |            | 0.01901    |            |       |  0.01

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        6018.00 ave        6018 max        6018 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:         0.00000 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:      539102.0 ave      539102 max      539102 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 539102
Ave neighs/atom = 134.77550
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 = 272.602675820272, Press = 1.18596149872593
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.371 | 5.371 | 5.371 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   14000   -13150.114   -13150.114   -13291.816   -13291.816    274.13304    274.13304    67340.973    67340.973    -670.2132    -670.2132 
   15000   -13156.657   -13156.657   -13294.536   -13294.536    266.73613    266.73613    67347.721    67347.721   -1010.0239   -1010.0239 
Loop time of 161.422 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.535 ns/day, 44.840 hours/ns, 6.195 timesteps/s
80.2% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 161.14     | 161.14     | 161.14     |   0.0 | 99.83
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.059767   | 0.059767   | 0.059767   |   0.0 |  0.04
Output  | 5.3e-05    | 5.3e-05    | 5.3e-05    |   0.0 |  0.00
Modify  | 0.20182    | 0.20182    | 0.20182    |   0.0 |  0.13
Other   |            | 0.01851    |            |       |  0.01

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        5976.00 ave        5976 max        5976 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:         0.00000 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:      539084.0 ave      539084 max      539084 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 539084
Ave neighs/atom = 134.77100
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 = 272.519041334918, Press = -0.783606829968662
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.371 | 5.371 | 5.371 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   15000   -13156.657   -13156.657   -13294.536   -13294.536    266.73613    266.73613    67347.721    67347.721   -1010.0239   -1010.0239 
   16000   -13150.473   -13150.473   -13291.135   -13291.135     272.1208     272.1208    67363.653    67363.653   -884.92879   -884.92879 
Loop time of 162.442 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.532 ns/day, 45.123 hours/ns, 6.156 timesteps/s
79.7% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 162.18     | 162.18     | 162.18     |   0.0 | 99.84
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.038648   | 0.038648   | 0.038648   |   0.0 |  0.02
Output  | 2.83e-05   | 2.83e-05   | 2.83e-05   |   0.0 |  0.00
Modify  | 0.20216    | 0.20216    | 0.20216    |   0.0 |  0.12
Other   |            | 0.01877    |            |       |  0.01

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        6030.00 ave        6030 max        6030 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:         0.00000 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:      539034.0 ave      539034 max      539034 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 539034
Ave neighs/atom = 134.75850
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 = 272.515921590212, Press = -1.50863684166312
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.371 | 5.371 | 5.371 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   16000   -13150.473   -13150.473   -13291.135   -13291.135     272.1208     272.1208    67363.653    67363.653   -884.92879   -884.92879 
   17000    -13153.42    -13153.42   -13293.973   -13293.973    271.90941    271.90941    67293.407    67293.407   -258.07392   -258.07392 
Loop time of 165.63 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.522 ns/day, 46.008 hours/ns, 6.038 timesteps/s
78.3% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 165.39     | 165.39     | 165.39     |   0.0 | 99.86
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.038782   | 0.038782   | 0.038782   |   0.0 |  0.02
Output  | 3.59e-05   | 3.59e-05   | 3.59e-05   |   0.0 |  0.00
Modify  | 0.18186    | 0.18186    | 0.18186    |   0.0 |  0.11
Other   |            | 0.01847    |            |       |  0.01

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        5976.00 ave        5976 max        5976 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:         0.00000 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:      539012.0 ave      539012 max      539012 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 539012
Ave neighs/atom = 134.75300
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 = 272.448261018942, Press = -0.380527698711753
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.371 | 5.371 | 5.371 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   17000    -13153.42    -13153.42   -13293.973   -13293.973    271.90941    271.90941    67293.407    67293.407   -258.07392   -258.07392 
   18000   -13150.131   -13150.131   -13292.566   -13292.566    275.55072    275.55072    67267.251    67267.251    208.52238    208.52238 
Loop time of 159.665 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.541 ns/day, 44.351 hours/ns, 6.263 timesteps/s
80.9% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 159.4      | 159.4      | 159.4      |   0.0 | 99.84
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.059298   | 0.059298   | 0.059298   |   0.0 |  0.04
Output  | 3.54e-05   | 3.54e-05   | 3.54e-05   |   0.0 |  0.00
Modify  | 0.18339    | 0.18339    | 0.18339    |   0.0 |  0.11
Other   |            | 0.01835    |            |       |  0.01

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        6025.00 ave        6025 max        6025 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:         0.00000 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:      539108.0 ave      539108 max      539108 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 539108
Ave neighs/atom = 134.77700
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 = 272.434847614902, Press = -0.171354991517115
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.371 | 5.371 | 5.371 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   18000   -13150.131   -13150.131   -13292.566   -13292.566    275.55072    275.55072    67267.251    67267.251    208.52238    208.52238 
   19000   -13148.907   -13148.907   -13290.253   -13290.253    273.44293    273.44293    67239.405    67239.405    697.20692    697.20692 
Loop time of 159.074 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.543 ns/day, 44.187 hours/ns, 6.286 timesteps/s
81.2% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 158.83     | 158.83     | 158.83     |   0.0 | 99.85
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.038764   | 0.038764   | 0.038764   |   0.0 |  0.02
Output  | 3.62e-05   | 3.62e-05   | 3.62e-05   |   0.0 |  0.00
Modify  | 0.18788    | 0.18788    | 0.18788    |   0.0 |  0.12
Other   |            | 0.01873    |            |       |  0.01

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        6009.00 ave        6009 max        6009 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:         0.00000 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:      539212.0 ave      539212 max      539212 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 539212
Ave neighs/atom = 134.80300
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 = 272.460262574765, Press = 0.442370354735218
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.371 | 5.371 | 5.371 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   19000   -13148.907   -13148.907   -13290.253   -13290.253    273.44293    273.44293    67239.405    67239.405    697.20692    697.20692 
   20000   -13152.427   -13152.427   -13290.426   -13290.426    266.96695    266.96695    67200.655    67200.655    1018.5376    1018.5376 
Loop time of 164.277 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.526 ns/day, 45.632 hours/ns, 6.087 timesteps/s
78.5% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 164.04     | 164.04     | 164.04     |   0.0 | 99.86
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.058655   | 0.058655   | 0.058655   |   0.0 |  0.04
Output  | 2.93e-05   | 2.93e-05   | 2.93e-05   |   0.0 |  0.00
Modify  | 0.16105    | 0.16105    | 0.16105    |   0.0 |  0.10
Other   |            | 0.01837    |            |       |  0.01

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        6026.00 ave        6026 max        6026 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:         0.00000 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:      539360.0 ave      539360 max      539360 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 539360
Ave neighs/atom = 134.84000
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 = 272.630039838829, Press = 0.989766844786096
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.371 | 5.371 | 5.371 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   20000   -13152.427   -13152.427   -13290.426   -13290.426    266.96695    266.96695    67200.655    67200.655    1018.5376    1018.5376 
   21000   -13149.202   -13149.202   -13290.932   -13290.932    274.18748    274.18748    67176.742    67176.742    1287.4503    1287.4503 
Loop time of 166.032 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.520 ns/day, 46.120 hours/ns, 6.023 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    | 165.75     | 165.75     | 165.75     |   0.0 | 99.83
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.058546   | 0.058546   | 0.058546   |   0.0 |  0.04
Output  | 0.000304   | 0.000304   | 0.000304   |   0.0 |  0.00
Modify  | 0.20178    | 0.20178    | 0.20178    |   0.0 |  0.12
Other   |            | 0.01841    |            |       |  0.01

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        6027.00 ave        6027 max        6027 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:         0.00000 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:      539338.0 ave      539338 max      539338 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 539338
Ave neighs/atom = 134.83450
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 = 272.677831406756, Press = 1.89789685657672
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.371 | 5.371 | 5.371 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   21000   -13149.202   -13149.202   -13290.932   -13290.932    274.18748    274.18748    67176.742    67176.742    1287.4503    1287.4503 
   22000   -13153.396   -13153.396   -13293.696   -13293.696     271.4184     271.4184    67157.885    67157.885    1272.6687    1272.6687 
Loop time of 165.789 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.521 ns/day, 46.053 hours/ns, 6.032 timesteps/s
78.3% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 165.52     | 165.52     | 165.52     |   0.0 | 99.84
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.058632   | 0.058632   | 0.058632   |   0.0 |  0.04
Output  | 3.59e-05   | 3.59e-05   | 3.59e-05   |   0.0 |  0.00
Modify  | 0.19196    | 0.19196    | 0.19196    |   0.0 |  0.12
Other   |            | 0.01846    |            |       |  0.01

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        6041.00 ave        6041 max        6041 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:         0.00000 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:      539350.0 ave      539350 max      539350 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 539350
Ave neighs/atom = 134.83750
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 = 272.731958051985, Press = 2.82056141977585
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.371 | 5.371 | 5.371 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   22000   -13153.396   -13153.396   -13293.696   -13293.696     271.4184     271.4184    67157.885    67157.885    1272.6687    1272.6687 
   23000   -13149.111   -13149.111   -13291.272   -13291.272    275.02137    275.02137    67265.109    67265.109    254.24666    254.24666 
Loop time of 163.087 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.530 ns/day, 45.302 hours/ns, 6.132 timesteps/s
79.3% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 162.81     | 162.81     | 162.81     |   0.0 | 99.83
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.038949   | 0.038949   | 0.038949   |   0.0 |  0.02
Output  | 3.6e-05    | 3.6e-05    | 3.6e-05    |   0.0 |  0.00
Modify  | 0.22111    | 0.22111    | 0.22111    |   0.0 |  0.14
Other   |            | 0.01841    |            |       |  0.01

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        6014.00 ave        6014 max        6014 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:         0.00000 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:      539446.0 ave      539446 max      539446 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 539446
Ave neighs/atom = 134.86150
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 = 272.830417515033, Press = 1.68747328864746
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.371 | 5.371 | 5.371 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   23000   -13149.111   -13149.111   -13291.272   -13291.272    275.02137    275.02137    67265.109    67265.109    254.24666    254.24666 
   24000   -13150.784   -13150.784   -13292.591   -13292.591     274.3346     274.3346    67293.341    67293.341   -139.11136   -139.11136 
Loop time of 164.032 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.527 ns/day, 45.565 hours/ns, 6.096 timesteps/s
79.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 163.69     | 163.69     | 163.69     |   0.0 | 99.79
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.061099   | 0.061099   | 0.061099   |   0.0 |  0.04
Output  | 3.7e-05    | 3.7e-05    | 3.7e-05    |   0.0 |  0.00
Modify  | 0.26291    | 0.26291    | 0.26291    |   0.0 |  0.16
Other   |            | 0.01843    |            |       |  0.01

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        5999.00 ave        5999 max        5999 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:         0.00000 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:      539376.0 ave      539376 max      539376 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 539376
Ave neighs/atom = 134.84400
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 = 272.86324156525, Press = 1.54406733941907
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.371 | 5.371 | 5.371 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   24000   -13150.784   -13150.784   -13292.591   -13292.591     274.3346     274.3346    67293.341    67293.341   -139.11136   -139.11136 
   25000   -13152.502   -13152.502   -13293.021   -13293.021    271.84237    271.84237    67305.789    67305.789    -366.0037    -366.0037 
Loop time of 150.967 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.572 ns/day, 41.935 hours/ns, 6.624 timesteps/s
85.5% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 150.73     | 150.73     | 150.73     |   0.0 | 99.84
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.038294   | 0.038294   | 0.038294   |   0.0 |  0.03
Output  | 3.62e-05   | 3.62e-05   | 3.62e-05   |   0.0 |  0.00
Modify  | 0.18075    | 0.18075    | 0.18075    |   0.0 |  0.12
Other   |            | 0.01828    |            |       |  0.01

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        6015.00 ave        6015 max        6015 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:         0.00000 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:      539104.0 ave      539104 max      539104 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 539104
Ave neighs/atom = 134.77600
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 = 272.906738361856, Press = 0.846306071405285
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.371 | 5.371 | 5.371 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   25000   -13152.502   -13152.502   -13293.021   -13293.021    271.84237    271.84237    67305.789    67305.789    -366.0037    -366.0037 
   26000   -13148.436   -13148.436    -13291.11    -13291.11    276.01212    276.01212    67337.875    67337.875   -524.23867   -524.23867 
Loop time of 154.094 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.561 ns/day, 42.804 hours/ns, 6.490 timesteps/s
83.8% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 153.83     | 153.83     | 153.83     |   0.0 | 99.83
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.038478   | 0.038478   | 0.038478   |   0.0 |  0.02
Output  | 3.6e-05    | 3.6e-05    | 3.6e-05    |   0.0 |  0.00
Modify  | 0.20383    | 0.20383    | 0.20383    |   0.0 |  0.13
Other   |            | 0.01845    |            |       |  0.01

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        5999.00 ave        5999 max        5999 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:         0.00000 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:      539166.0 ave      539166 max      539166 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 539166
Ave neighs/atom = 134.79150
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 = 272.914740725873, Press = 0.429559892106634
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.371 | 5.371 | 5.371 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   26000   -13148.436   -13148.436    -13291.11    -13291.11    276.01212    276.01212    67337.875    67337.875   -524.23867   -524.23867 
   27000   -13152.686   -13152.686    -13293.31    -13293.31    272.04643    272.04643    67353.035    67353.035    -925.8569    -925.8569 
Loop time of 153.186 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.564 ns/day, 42.552 hours/ns, 6.528 timesteps/s
84.3% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 152.89     | 152.89     | 152.89     |   0.0 | 99.81
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.058787   | 0.058787   | 0.058787   |   0.0 |  0.04
Output  | 3.58e-05   | 3.58e-05   | 3.58e-05   |   0.0 |  0.00
Modify  | 0.22092    | 0.22092    | 0.22092    |   0.0 |  0.14
Other   |            | 0.01831    |            |       |  0.01

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        6033.00 ave        6033 max        6033 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:         0.00000 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:      539014.0 ave      539014 max      539014 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 539014
Ave neighs/atom = 134.75350
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 = 272.994859666117, Press = -0.56919662233902
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.371 | 5.371 | 5.371 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   27000   -13152.686   -13152.686    -13293.31    -13293.31    272.04643    272.04643    67353.035    67353.035    -925.8569    -925.8569 
   28000    -13148.15    -13148.15   -13288.993   -13288.993    272.46916    272.46916    67347.264    67347.264   -515.42221   -515.42221 
Loop time of 152.141 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.568 ns/day, 42.261 hours/ns, 6.573 timesteps/s
85.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 151.85     | 151.85     | 151.85     |   0.0 | 99.81
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.058163   | 0.058163   | 0.058163   |   0.0 |  0.04
Output  | 3.65e-05   | 3.65e-05   | 3.65e-05   |   0.0 |  0.00
Modify  | 0.19328    | 0.19328    | 0.19328    |   0.0 |  0.13
Other   |            | 0.03838    |            |       |  0.03

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        5984.00 ave        5984 max        5984 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:         0.00000 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:      539042.0 ave      539042 max      539042 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 539042
Ave neighs/atom = 134.76050
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 = 273.033038526825, Press = -0.902239755620163
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.371 | 5.371 | 5.371 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   28000    -13148.15    -13148.15   -13288.993   -13288.993    272.46916    272.46916    67347.264    67347.264   -515.42221   -515.42221 
   29000   -13154.649   -13154.649   -13293.684   -13293.684    268.97204    268.97204    67295.896    67295.896   -300.07189   -300.07189 
Loop time of 151.532 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.570 ns/day, 42.092 hours/ns, 6.599 timesteps/s
85.5% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 151.27     | 151.27     | 151.27     |   0.0 | 99.83
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.038523   | 0.038523   | 0.038523   |   0.0 |  0.03
Output  | 2.94e-05   | 2.94e-05   | 2.94e-05   |   0.0 |  0.00
Modify  | 0.20112    | 0.20112    | 0.20112    |   0.0 |  0.13
Other   |            | 0.01852    |            |       |  0.01

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        6000.00 ave        6000 max        6000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:         0.00000 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:      539090.0 ave      539090 max      539090 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 539090
Ave neighs/atom = 134.77250
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 = 273.074086609443, Press = -0.723628902081346
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.371 | 5.371 | 5.371 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   29000   -13154.649   -13154.649   -13293.684   -13293.684    268.97204    268.97204    67295.896    67295.896   -300.07189   -300.07189 
   30000   -13153.837   -13153.837   -13293.606   -13293.606    270.39259    270.39259    67268.966    67268.966    11.042732    11.042732 
Loop time of 152.567 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.566 ns/day, 42.380 hours/ns, 6.555 timesteps/s
85.1% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 152.3      | 152.3      | 152.3      |   0.0 | 99.82
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.03837    | 0.03837    | 0.03837    |   0.0 |  0.03
Output  | 3.63e-05   | 3.63e-05   | 3.63e-05   |   0.0 |  0.00
Modify  | 0.21092    | 0.21092    | 0.21092    |   0.0 |  0.14
Other   |            | 0.01848    |            |       |  0.01

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        6034.00 ave        6034 max        6034 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:         0.00000 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:      539250.0 ave      539250 max      539250 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 539250
Ave neighs/atom = 134.81250
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 = 273.087357333006, Press = -0.502453810281691
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.371 | 5.371 | 5.371 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   30000   -13153.837   -13153.837   -13293.606   -13293.606    270.39259    270.39259    67268.966    67268.966    11.042732    11.042732 
   31000   -13152.189   -13152.189   -13292.193   -13292.193    270.84744    270.84744    67267.612    67267.612    119.51472    119.51472 
Loop time of 149.416 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.578 ns/day, 41.504 hours/ns, 6.693 timesteps/s
86.2% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 149.18     | 149.18     | 149.18     |   0.0 | 99.84
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.038712   | 0.038712   | 0.038712   |   0.0 |  0.03
Output  | 3.55e-05   | 3.55e-05   | 3.55e-05   |   0.0 |  0.00
Modify  | 0.18057    | 0.18057    | 0.18057    |   0.0 |  0.12
Other   |            | 0.01839    |            |       |  0.01

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        6015.00 ave        6015 max        6015 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:         0.00000 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:      539288.0 ave      539288 max      539288 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 539288
Ave neighs/atom = 134.82200
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_T273.15.out"  else  "print 'not_converged'  file output/vol_T273.15.out"
print '${V}'  file output/vol_T273.15.out
67274.5186470809

print "LAMMPS calculation completed"
LAMMPS calculation completed
quit 0