# 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 4.94974747300148*${_u_distance}
variable latticeconst_converted equal 4.94974747300148*1
lattice       fcc  ${latticeconst_converted}
lattice       fcc  4.94974747300148
Lattice spacing in x,y,z = 4.9497475 4.9497475 4.9497475
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 (49.497475 49.497475 49.497475)
  1 by 1 by 1 MPI processor grid
create_atoms  1 box
Created 4000 atoms
  create_atoms CPU = 0.001 seconds

variable mass_converted equal 207.2*${_u_mass}
variable mass_converted equal 207.2*1

kim_interactions Pb
#=== BEGIN kim_interactions ==================================
pair_style kim MEAM_LAMMPS_KimLee_2017_MgPb__MO_325675357262_000
pair_coeff * * Pb
#=== END kim_interactions ====================================


mass          1 ${mass_converted}
mass          1 207.2

# initial volume
variable      v equal vol        # assign formula
variable      V0 equal ${v}    # evaluate initial value
variable      V0 equal 121268.813318623    
variable      V0_metal equal ${V0}/(${_u_distance}*${_u_distance}*${_u_distance})
variable      V0_metal equal 121268.813318623/(${_u_distance}*${_u_distance}*${_u_distance})
variable      V0_metal equal 121268.813318623/(1*${_u_distance}*${_u_distance})
variable      V0_metal equal 121268.813318623/(1*1*${_u_distance})
variable      V0_metal equal 121268.813318623/(1*1*1)
variable      V0_metal_times1000 equal ${V0_metal}*1000
variable      V0_metal_times1000 equal 121268.813318623*1000

print "Initial system volume: ${V0_metal} Angstroms^3"
Initial system volume: 121268.813318623 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 = 13 13 13
  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) = 4.613 | 4.613 | 4.613 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
       0   -8018.8057   -8018.8057        -8160        -8160       273.15       273.15    121268.81    121268.81    1243.6198    1243.6198 
    1000   -7857.4259   -7857.4259   -8009.3237   -8009.3237    293.85647    293.85647    123984.96    123984.96    604.05811    604.05811 
Loop time of 59.3803 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.455 ns/day, 16.495 hours/ns, 16.841 timesteps/s
98.6% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 59.17      | 59.17      | 59.17      |   0.0 | 99.64
Neigh   | 0.017072   | 0.017072   | 0.017072   |   0.0 |  0.03
Comm    | 0.034846   | 0.034846   | 0.034846   |   0.0 |  0.06
Output  | 4.41e-05   | 4.41e-05   | 4.41e-05   |   0.0 |  0.00
Modify  | 0.14249    | 0.14249    | 0.14249    |   0.0 |  0.24
Other   |            | 0.01638    |            |       |  0.03

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        5837.00 ave        5837 max        5837 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:      282828.0 ave      282828 max      282828 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 282828
Ave neighs/atom = 70.707000
Neighbor list builds = 2
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 0, Press = 0
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    1000   -7857.4259   -7857.4259   -8009.3237   -8009.3237    293.85647    293.85647    123984.96    123984.96    604.05811    604.05811 
    2000   -7869.1069   -7869.1069   -8011.1391   -8011.1391    274.77097    274.77097    124209.28    124209.28   -300.50729   -300.50729 
Loop time of 56.7455 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.523 ns/day, 15.763 hours/ns, 17.623 timesteps/s
99.9% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 56.528     | 56.528     | 56.528     |   0.0 | 99.62
Neigh   | 0.028353   | 0.028353   | 0.028353   |   0.0 |  0.05
Comm    | 0.034071   | 0.034071   | 0.034071   |   0.0 |  0.06
Output  | 3.9e-05    | 3.9e-05    | 3.9e-05    |   0.0 |  0.00
Modify  | 0.13938    | 0.13938    | 0.13938    |   0.0 |  0.25
Other   |            | 0.01587    |            |       |  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:      283762.0 ave      283762 max      283762 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 283762
Ave neighs/atom = 70.940500
Neighbor list builds = 3
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 0, Press = 0
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    2000   -7869.1069   -7869.1069   -8011.1391   -8011.1391    274.77097    274.77097    124209.28    124209.28   -300.50729   -300.50729 
    3000   -7863.2568   -7863.2568   -8006.4295   -8006.4295    276.97737    276.97737    124240.43    124240.43   -39.614926   -39.614926 
Loop time of 57.8292 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.494 ns/day, 16.064 hours/ns, 17.292 timesteps/s
100.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 57.608     | 57.608     | 57.608     |   0.0 | 99.62
Neigh   | 0.02824    | 0.02824    | 0.02824    |   0.0 |  0.05
Comm    | 0.034426   | 0.034426   | 0.034426   |   0.0 |  0.06
Output  | 4.92e-05   | 4.92e-05   | 4.92e-05   |   0.0 |  0.00
Modify  | 0.14198    | 0.14198    | 0.14198    |   0.0 |  0.25
Other   |            | 0.01611    |            |       |  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:      282864.0 ave      282864 max      282864 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 282864
Ave neighs/atom = 70.716000
Neighbor list builds = 3
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 0, Press = 0
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    3000   -7863.2568   -7863.2568   -8006.4295   -8006.4295    276.97737    276.97737    124240.43    124240.43   -39.614926   -39.614926 
    4000   -7871.5052   -7871.5052   -8009.3376   -8009.3376    266.64607    266.64607    124248.68    124248.68   -312.75523   -312.75523 
Loop time of 58.9751 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.465 ns/day, 16.382 hours/ns, 16.956 timesteps/s
99.8% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 58.755     | 58.755     | 58.755     |   0.0 | 99.63
Neigh   | 0.025656   | 0.025656   | 0.025656   |   0.0 |  0.04
Comm    | 0.0351     | 0.0351     | 0.0351     |   0.0 |  0.06
Output  | 4.99e-05   | 4.99e-05   | 4.99e-05   |   0.0 |  0.00
Modify  | 0.14302    | 0.14302    | 0.14302    |   0.0 |  0.24
Other   |            | 0.01642    |            |       |  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:      284302.0 ave      284302 max      284302 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 284302
Ave neighs/atom = 71.075500
Neighbor list builds = 3
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 0, Press = 0
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    4000   -7871.5052   -7871.5052   -8009.3376   -8009.3376    266.64607    266.64607    124248.68    124248.68   -312.75523   -312.75523 
    5000   -7865.6234   -7865.6234   -8010.5206   -8010.5206    280.31354    280.31354     124155.9     124155.9    36.119105    36.119105 
Loop time of 108.646 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.795 ns/day, 30.179 hours/ns, 9.204 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    | 108.25     | 108.25     | 108.25     |   0.0 | 99.63
Neigh   | 0.080286   | 0.080286   | 0.080286   |   0.0 |  0.07
Comm    | 0.059164   | 0.059164   | 0.059164   |   0.0 |  0.05
Output  | 0.020085   | 0.020085   | 0.020085   |   0.0 |  0.02
Modify  | 0.22075    | 0.22075    | 0.22075    |   0.0 |  0.20
Other   |            | 0.01812    |            |       |  0.02

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:      283530.0 ave      283530 max      283530 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 283530
Ave neighs/atom = 70.882500
Neighbor list builds = 3
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 = 280.731667932918, Press = -14.3689661697864
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    5000   -7865.6234   -7865.6234   -8010.5206   -8010.5206    280.31354    280.31354     124155.9     124155.9    36.119105    36.119105 
    6000   -7875.5915   -7875.5915   -8015.1607   -8015.1607    270.00624    270.00624    124095.85    124095.85   -109.65163   -109.65163 
Loop time of 141.217 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.612 ns/day, 39.227 hours/ns, 7.081 timesteps/s
47.6% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 140.73     | 140.73     | 140.73     |   0.0 | 99.65
Neigh   | 0.059778   | 0.059778   | 0.059778   |   0.0 |  0.04
Comm    | 0.079173   | 0.079173   | 0.079173   |   0.0 |  0.06
Output  | 3.55e-05   | 3.55e-05   | 3.55e-05   |   0.0 |  0.00
Modify  | 0.33103    | 0.33103    | 0.33103    |   0.0 |  0.23
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:        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:      284316.0 ave      284316 max      284316 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 284316
Ave neighs/atom = 71.079000
Neighbor list builds = 3
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 = 273.788725575037, Press = -3.99515067388895
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    6000   -7875.5915   -7875.5915   -8015.1607   -8015.1607    270.00624    270.00624    124095.85    124095.85   -109.65163   -109.65163 
    7000   -7872.2821   -7872.2821   -8013.6428   -8013.6428    273.47201    273.47201    124051.31    124051.31    143.12652    143.12652 
Loop time of 140.003 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.617 ns/day, 38.890 hours/ns, 7.143 timesteps/s
48.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 139.44     | 139.44     | 139.44     |   0.0 | 99.60
Neigh   | 0.10076    | 0.10076    | 0.10076    |   0.0 |  0.07
Comm    | 0.11877    | 0.11877    | 0.11877    |   0.0 |  0.08
Output  | 2.84e-05   | 2.84e-05   | 2.84e-05   |   0.0 |  0.00
Modify  | 0.32137    | 0.32137    | 0.32137    |   0.0 |  0.23
Other   |            | 0.01816    |            |       |  0.01

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:      283542.0 ave      283542 max      283542 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 283542
Ave neighs/atom = 70.885500
Neighbor list builds = 3
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 = 273.315804815552, Press = -1.10418069944803
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    7000   -7872.2821   -7872.2821   -8013.6428   -8013.6428    273.47201    273.47201    124051.31    124051.31    143.12652    143.12652 
    8000   -7871.8795   -7871.8795   -8011.5072   -8011.5072    270.11922    270.11922    124166.68    124166.68   -128.38326   -128.38326 
Loop time of 135.133 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.639 ns/day, 37.537 hours/ns, 7.400 timesteps/s
49.5% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 134.58     | 134.58     | 134.58     |   0.0 | 99.59
Neigh   | 0.070129   | 0.070129   | 0.070129   |   0.0 |  0.05
Comm    | 0.076886   | 0.076886   | 0.076886   |   0.0 |  0.06
Output  | 3.59e-05   | 3.59e-05   | 3.59e-05   |   0.0 |  0.00
Modify  | 0.38841    | 0.38841    | 0.38841    |   0.0 |  0.29
Other   |            | 0.01799    |            |       |  0.01

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:      284356.0 ave      284356 max      284356 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 284356
Ave neighs/atom = 71.089000
Neighbor list builds = 3
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 = 273.298037810803, Press = -1.59773027228753
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    8000   -7871.8795   -7871.8795   -8011.5072   -8011.5072    270.11922    270.11922    124166.68    124166.68   -128.38326   -128.38326 
    9000   -7876.2358   -7876.2358    -8013.734    -8013.734    265.99963    265.99963     124093.3     124093.3   -41.785752   -41.785752 
Loop time of 139.672 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.619 ns/day, 38.798 hours/ns, 7.160 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    | 139.13     | 139.13     | 139.13     |   0.0 | 99.62
Neigh   | 0.050727   | 0.050727   | 0.050727   |   0.0 |  0.04
Comm    | 0.0394     | 0.0394     | 0.0394     |   0.0 |  0.03
Output  | 3.59e-05   | 3.59e-05   | 3.59e-05   |   0.0 |  0.00
Modify  | 0.36839    | 0.36839    | 0.36839    |   0.0 |  0.26
Other   |            | 0.07836    |            |       |  0.06

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        5837.00 ave        5837 max        5837 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:      284410.0 ave      284410 max      284410 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 284410
Ave neighs/atom = 71.102500
Neighbor list builds = 3
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 = 273.120578641168, Press = 4.13334547921446
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    9000   -7876.2358   -7876.2358    -8013.734    -8013.734    265.99963    265.99963     124093.3     124093.3   -41.785752   -41.785752 
   10000   -7871.1453   -7871.1453   -8013.4613   -8013.4613    275.31986    275.31986    124257.14    124257.14   -572.83913   -572.83913 
Loop time of 141.88 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.609 ns/day, 39.411 hours/ns, 7.048 timesteps/s
47.4% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 141.26     | 141.26     | 141.26     |   0.0 | 99.56
Neigh   | 0.052307   | 0.052307   | 0.052307   |   0.0 |  0.04
Comm    | 0.059752   | 0.059752   | 0.059752   |   0.0 |  0.04
Output  | 3.53e-05   | 3.53e-05   | 3.53e-05   |   0.0 |  0.00
Modify  | 0.46753    | 0.46753    | 0.46753    |   0.0 |  0.33
Other   |            | 0.0383     |            |       |  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:      283390.0 ave      283390 max      283390 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 283390
Ave neighs/atom = 70.847500
Neighbor list builds = 3
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 = 273.395784017406, Press = -2.55674068540281
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   10000   -7871.1453   -7871.1453   -8013.4613   -8013.4613    275.31986    275.31986    124257.14    124257.14   -572.83913   -572.83913 
   11000     -7875.71     -7875.71    -8014.845    -8014.845    269.16612    269.16612    124023.62    124023.62    229.11589    229.11589 
Loop time of 142.673 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.606 ns/day, 39.631 hours/ns, 7.009 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    | 141.99     | 141.99     | 141.99     |   0.0 | 99.52
Neigh   | 0.061601   | 0.061601   | 0.061601   |   0.0 |  0.04
Comm    | 0.14099    | 0.14099    | 0.14099    |   0.0 |  0.10
Output  | 3.58e-05   | 3.58e-05   | 3.58e-05   |   0.0 |  0.00
Modify  | 0.43404    | 0.43404    | 0.43404    |   0.0 |  0.30
Other   |            | 0.04646    |            |       |  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:      284200.0 ave      284200 max      284200 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 284200
Ave neighs/atom = 71.050000
Neighbor list builds = 3
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 = 273.331485216846, Press = -0.486710322197712
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   11000     -7875.71     -7875.71    -8014.845    -8014.845    269.16612    269.16612    124023.62    124023.62    229.11589    229.11589 
   12000   -7867.7542   -7867.7542   -8011.9926   -8011.9926    279.03887    279.03887    124185.47    124185.47   -192.22913   -192.22913 
Loop time of 141.416 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.611 ns/day, 39.282 hours/ns, 7.071 timesteps/s
47.6% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 140.81     | 140.81     | 140.81     |   0.0 | 99.57
Neigh   | 0.072451   | 0.072451   | 0.072451   |   0.0 |  0.05
Comm    | 0.078852   | 0.078852   | 0.078852   |   0.0 |  0.06
Output  | 3.68e-05   | 3.68e-05   | 3.68e-05   |   0.0 |  0.00
Modify  | 0.43672    | 0.43672    | 0.43672    |   0.0 |  0.31
Other   |            | 0.01816    |            |       |  0.01

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:      284398.0 ave      284398 max      284398 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 284398
Ave neighs/atom = 71.099500
Neighbor list builds = 3
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 = 273.311583459747, Press = 1.98104153041671
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   12000   -7867.7542   -7867.7542   -8011.9926   -8011.9926    279.03887    279.03887    124185.47    124185.47   -192.22913   -192.22913 
   13000   -7872.3373   -7872.3373   -8012.8878   -8012.8878    271.90446    271.90446    124069.03    124069.03        145.7        145.7 
Loop time of 144.187 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.599 ns/day, 40.052 hours/ns, 6.935 timesteps/s
46.6% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 143.64     | 143.64     | 143.64     |   0.0 | 99.62
Neigh   | 0.062141   | 0.062141   | 0.062141   |   0.0 |  0.04
Comm    | 0.078841   | 0.078841   | 0.078841   |   0.0 |  0.05
Output  | 3.44e-05   | 3.44e-05   | 3.44e-05   |   0.0 |  0.00
Modify  | 0.39229    | 0.39229    | 0.39229    |   0.0 |  0.27
Other   |            | 0.01832    |            |       |  0.01

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        5840.00 ave        5840 max        5840 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:      283562.0 ave      283562 max      283562 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 283562
Ave neighs/atom = 70.890500
Neighbor list builds = 4
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 = 273.25726043907, Press = -2.65296278000548
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   13000   -7872.3373   -7872.3373   -8012.8878   -8012.8878    271.90446    271.90446    124069.03    124069.03        145.7        145.7 
   14000   -7874.2739   -7874.2739   -8011.8534   -8011.8534    266.15687    266.15687    124032.72    124032.72    365.52269    365.52269 
Loop time of 141.867 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.609 ns/day, 39.407 hours/ns, 7.049 timesteps/s
47.4% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 141.18     | 141.18     | 141.18     |   0.0 | 99.52
Neigh   | 0.10312    | 0.10312    | 0.10312    |   0.0 |  0.07
Comm    | 0.11966    | 0.11966    | 0.11966    |   0.0 |  0.08
Output  | 3.56e-05   | 3.56e-05   | 3.56e-05   |   0.0 |  0.00
Modify  | 0.35145    | 0.35145    | 0.35145    |   0.0 |  0.25
Other   |            | 0.1081     |            |       |  0.08

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:      285064.0 ave      285064 max      285064 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 285064
Ave neighs/atom = 71.266000
Neighbor list builds = 3
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 = 273.269957186183, Press = 2.40033712219525
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   14000   -7874.2739   -7874.2739   -8011.8534   -8011.8534    266.15687    266.15687    124032.72    124032.72    365.52269    365.52269 
   15000   -7870.4068   -7870.4068   -8012.5812   -8012.5812      275.046      275.046    124153.73    124153.73   -130.56311   -130.56311 
Loop time of 135.334 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.638 ns/day, 37.593 hours/ns, 7.389 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    | 134.82     | 134.82     | 134.82     |   0.0 | 99.62
Neigh   | 0.034034   | 0.034034   | 0.034034   |   0.0 |  0.03
Comm    | 0.13918    | 0.13918    | 0.13918    |   0.0 |  0.10
Output  | 3.71e-05   | 3.71e-05   | 3.71e-05   |   0.0 |  0.00
Modify  | 0.30112    | 0.30112    | 0.30112    |   0.0 |  0.22
Other   |            | 0.04221    |            |       |  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:      284082.0 ave      284082 max      284082 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 284082
Ave neighs/atom = 71.020500
Neighbor list builds = 2
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 = 273.270978331024, Press = -0.24300286992133
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   15000   -7870.4068   -7870.4068   -8012.5812   -8012.5812      275.046      275.046    124153.73    124153.73   -130.56311   -130.56311 
   16000    -7873.473    -7873.473   -8014.4567   -8014.4567    272.74264    272.74264    124030.49    124030.49    200.59446    200.59446 
Loop time of 135.401 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.638 ns/day, 37.611 hours/ns, 7.385 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    | 134.87     | 134.87     | 134.87     |   0.0 | 99.61
Neigh   | 0.02765    | 0.02765    | 0.02765    |   0.0 |  0.02
Comm    | 0.054877   | 0.054877   | 0.054877   |   0.0 |  0.04
Output  | 3.62e-05   | 3.62e-05   | 3.62e-05   |   0.0 |  0.00
Modify  | 0.43342    | 0.43342    | 0.43342    |   0.0 |  0.32
Other   |            | 0.01829    |            |       |  0.01

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:      284008.0 ave      284008 max      284008 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 284008
Ave neighs/atom = 71.002000
Neighbor list builds = 3
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 = 273.255841246626, Press = 0.571700472471238
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   16000    -7873.473    -7873.473   -8014.4567   -8014.4567    272.74264    272.74264    124030.49    124030.49    200.59446    200.59446 
   17000   -7873.4949   -7873.4949   -8016.0349   -8016.0349    275.75331    275.75331    124104.38    124104.38   -169.83104   -169.83104 
Loop time of 134.065 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.644 ns/day, 37.240 hours/ns, 7.459 timesteps/s
50.5% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 133.62     | 133.62     | 133.62     |   0.0 | 99.67
Neigh   | 0.070198   | 0.070198   | 0.070198   |   0.0 |  0.05
Comm    | 0.03876    | 0.03876    | 0.03876    |   0.0 |  0.03
Output  | 3.7e-05    | 3.7e-05    | 3.7e-05    |   0.0 |  0.00
Modify  | 0.29955    | 0.29955    | 0.29955    |   0.0 |  0.22
Other   |            | 0.038      |            |       |  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:      284508.0 ave      284508 max      284508 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 284508
Ave neighs/atom = 71.127000
Neighbor list builds = 3
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 = 273.236318018962, Press = -0.365014253342189
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   17000   -7873.4949   -7873.4949   -8016.0349   -8016.0349    275.75331    275.75331    124104.38    124104.38   -169.83104   -169.83104 
   18000   -7870.9531   -7870.9531   -8013.9694   -8013.9694    276.67467    276.67467    124004.09    124004.09    376.41488    376.41488 
Loop time of 135.037 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.640 ns/day, 37.510 hours/ns, 7.405 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    | 134.42     | 134.42     | 134.42     |   0.0 | 99.54
Neigh   | 0.071772   | 0.071772   | 0.071772   |   0.0 |  0.05
Comm    | 0.12155    | 0.12155    | 0.12155    |   0.0 |  0.09
Output  | 3.76e-05   | 3.76e-05   | 3.76e-05   |   0.0 |  0.00
Modify  | 0.36391    | 0.36391    | 0.36391    |   0.0 |  0.27
Other   |            | 0.06392    |            |       |  0.05

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:      284288.0 ave      284288 max      284288 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 284288
Ave neighs/atom = 71.072000
Neighbor list builds = 3
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 = 273.231738850077, Press = -0.499498797766928
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   18000   -7870.9531   -7870.9531   -8013.9694   -8013.9694    276.67467    276.67467    124004.09    124004.09    376.41488    376.41488 
   19000   -7871.4838   -7871.4838   -8012.7059   -8012.7059     273.2037     273.2037    124200.77    124200.77   -331.92189   -331.92189 
Loop time of 136.322 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.634 ns/day, 37.867 hours/ns, 7.336 timesteps/s
49.3% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 135.82     | 135.82     | 135.82     |   0.0 | 99.63
Neigh   | 0.090797   | 0.090797   | 0.090797   |   0.0 |  0.07
Comm    | 0.15175    | 0.15175    | 0.15175    |   0.0 |  0.11
Output  | 3.31e-05   | 3.31e-05   | 3.31e-05   |   0.0 |  0.00
Modify  | 0.24274    | 0.24274    | 0.24274    |   0.0 |  0.18
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:        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:      283872.0 ave      283872 max      283872 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 283872
Ave neighs/atom = 70.968000
Neighbor list builds = 3
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 = 273.200979432816, Press = 1.8692386313834
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   19000   -7871.4838   -7871.4838   -8012.7059   -8012.7059     273.2037     273.2037    124200.77    124200.77   -331.92189   -331.92189 
   20000    -7872.141    -7872.141   -8011.4477   -8011.4477    269.49826    269.49826    124215.31    124215.31   -319.76177   -319.76177 
Loop time of 134.201 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.644 ns/day, 37.278 hours/ns, 7.452 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    | 133.69     | 133.69     | 133.69     |   0.0 | 99.62
Neigh   | 0.070943   | 0.070943   | 0.070943   |   0.0 |  0.05
Comm    | 0.058885   | 0.058885   | 0.058885   |   0.0 |  0.04
Output  | 2.84e-05   | 2.84e-05   | 2.84e-05   |   0.0 |  0.00
Modify  | 0.36297    | 0.36297    | 0.36297    |   0.0 |  0.27
Other   |            | 0.01797    |            |       |  0.01

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:      283872.0 ave      283872 max      283872 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 283872
Ave neighs/atom = 70.968000
Neighbor list builds = 3
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 = 273.18181624906, Press = -1.55649624933914
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   20000    -7872.141    -7872.141   -8011.4477   -8011.4477    269.49826    269.49826    124215.31    124215.31   -319.76177   -319.76177 
   21000      -7873.3      -7873.3   -8014.6687   -8014.6687    273.48731    273.48731    124027.61    124027.61    259.58829    259.58829 
Loop time of 133.267 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.648 ns/day, 37.018 hours/ns, 7.504 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    | 132.69     | 132.69     | 132.69     |   0.0 | 99.56
Neigh   | 0.040991   | 0.040991   | 0.040991   |   0.0 |  0.03
Comm    | 0.11853    | 0.11853    | 0.11853    |   0.0 |  0.09
Output  | 0.023086   | 0.023086   | 0.023086   |   0.0 |  0.02
Modify  | 0.34147    | 0.34147    | 0.34147    |   0.0 |  0.26
Other   |            | 0.0564     |            |       |  0.04

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:      283064.0 ave      283064 max      283064 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 283064
Ave neighs/atom = 70.766000
Neighbor list builds = 2
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 = 273.171317583939, Press = 0.611176820648498
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   21000      -7873.3      -7873.3   -8014.6687   -8014.6687    273.48731    273.48731    124027.61    124027.61    259.58829    259.58829 
   22000   -7873.7664   -7873.7664   -8015.3373   -8015.3373    273.87854    273.87854    124256.24    124256.24   -684.23815   -684.23815 
Loop time of 129.935 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.665 ns/day, 36.093 hours/ns, 7.696 timesteps/s
51.7% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 129.42     | 129.42     | 129.42     |   0.0 | 99.61
Neigh   | 0.052981   | 0.052981   | 0.052981   |   0.0 |  0.04
Comm    | 0.058668   | 0.058668   | 0.058668   |   0.0 |  0.05
Output  | 2.91e-05   | 2.91e-05   | 2.91e-05   |   0.0 |  0.00
Modify  | 0.37176    | 0.37176    | 0.37176    |   0.0 |  0.29
Other   |            | 0.02819    |            |       |  0.02

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:      285326.0 ave      285326 max      285326 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 285326
Ave neighs/atom = 71.331500
Neighbor list builds = 3
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 = 273.132477877744, Press = -0.551112550239598
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   22000   -7873.7664   -7873.7664   -8015.3373   -8015.3373    273.87854    273.87854    124256.24    124256.24   -684.23815   -684.23815 
   23000   -7872.5792   -7872.5792    -8013.067    -8013.067    271.78312    271.78312    123946.47    123946.47    556.61239    556.61239 
Loop time of 114.229 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.756 ns/day, 31.730 hours/ns, 8.754 timesteps/s
59.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 113.68     | 113.68     | 113.68     |   0.0 | 99.52
Neigh   | 0.040902   | 0.040902   | 0.040902   |   0.0 |  0.04
Comm    | 0.058465   | 0.058465   | 0.058465   |   0.0 |  0.05
Output  | 2.86e-05   | 2.86e-05   | 2.86e-05   |   0.0 |  0.00
Modify  | 0.43303    | 0.43303    | 0.43303    |   0.0 |  0.38
Other   |            | 0.01803    |            |       |  0.02

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:      283182.0 ave      283182 max      283182 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 283182
Ave neighs/atom = 70.795500
Neighbor list builds = 3
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
124101.540902514

print "LAMMPS calculation completed"
LAMMPS calculation completed
quit 0