# Variables that can be adjusted by kim-lammps-preprocessor to switch unit sets for
# Simulator Models
variable _u_distance equal 1.0
variable _u_energy equal 1.0
variable _u_mass equal 1.0
variable _u_time equal 1.0
variable _u_pressure equal 1.0
variable _u_temperature equal 1.0

# This line may be swapped out by kim-lammps-preprocessor if running against a Simulator
# Model whose atom_style is not 'atomic'
atom_style atomic

# periodic boundary conditions along all three dimensions
boundary p p p

# Set neighbor skin
variable neigh_skin equal 2.0*${_u_distance}
variable neigh_skin equal 2.0*1
neighbor ${neigh_skin} bin
neighbor 2 bin

# create a supercell with cubic lattice (fcc, bcc, sc, or diamond)
# using 10*10*10 conventional (orthogonal) unit cells
variable latticeconst_converted equal 4.910130411386494*${_u_distance}
variable latticeconst_converted equal 4.910130411386494*1
lattice       fcc  ${latticeconst_converted}
lattice       fcc  4.91013041138649
Lattice spacing in x,y,z = 4.91013 4.91013 4.91013
region        simbox  block 0 10 0 10 0 10 units lattice
create_box    1 simbox
Created orthogonal box = (0 0 0) to (49.1013 49.1013 49.1013)
  1 by 1 by 1 MPI processor grid
create_atoms  1 box
Created 4000 atoms
  create_atoms CPU = 0.000482798 secs

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

# specify which KIM Model to use
pair_style    kim EAM_Dynamo_HoytGarvinWebb_2003_PbCu__MO_119135752160_005
pair_coeff    * * Pb
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 118380.203162757    
variable      V0_metal equal ${V0}/(${_u_distance}*${_u_distance}*${_u_distance})
variable      V0_metal equal 118380.203162757/(${_u_distance}*${_u_distance}*${_u_distance})
variable      V0_metal equal 118380.203162757/(1*${_u_distance}*${_u_distance})
variable      V0_metal equal 118380.203162757/(1*1*${_u_distance})
variable      V0_metal equal 118380.203162757/(1*1*1)
variable      V0_metal_times1000 equal ${V0_metal}*1000
variable      V0_metal_times1000 equal 118380.203162757*1000

print "Initial system volume: ${V0_metal} Angstroms^3"
Initial system volume: 118380.203162757 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 313.15*${_u_temperature}
variable temp_converted equal 313.15*1
variable Tdamp_converted equal 0.1*${_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 313.15 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 313.15 ${temp_converted} ${Tdamp_converted}               iso ${press_converted} ${press_converted} ${Pdamp_converted}
fix           ensemble all npt temp 313.15 313.15 ${Tdamp_converted}               iso ${press_converted} ${press_converted} ${Pdamp_converted}
fix           ensemble all npt temp 313.15 313.15 0.1               iso ${press_converted} ${press_converted} ${Pdamp_converted}
fix           ensemble all npt temp 313.15 313.15 0.1               iso 0 ${press_converted} ${Pdamp_converted}
fix           ensemble all npt temp 313.15 313.15 0.1               iso 0 0 ${Pdamp_converted}
fix           ensemble all npt temp 313.15 313.15 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  "313.15 - 0.2"
variable      T_up  equal  "313.15 + 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 = 7.77721
  ghost atom cutoff = 7.77721
  binsize = 3.8886, bins = 13 13 13
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 7.77721
      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   -7958.1261   -7958.1261   -8119.9968   -8119.9968       313.15       313.15     118380.2     118380.2    1460.5293    1460.5293 
    1000   -7815.5378   -7815.5378   -7970.4515   -7970.4515    299.69112    299.69112    121539.97    121539.97   -145.11626   -145.11626 
Loop time of 9.70276 on 1 procs for 1000 steps with 4000 atoms

Performance: 8.905 ns/day, 2.695 hours/ns, 103.063 timesteps/s
50.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 9.2291     | 9.2291     | 9.2291     |   0.0 | 95.12
Neigh   | 0.092194   | 0.092194   | 0.092194   |   0.0 |  0.95
Comm    | 0.10174    | 0.10174    | 0.10174    |   0.0 |  1.05
Output  | 4.5061e-05 | 4.5061e-05 | 4.5061e-05 |   0.0 |  0.00
Modify  | 0.2599     | 0.2599     | 0.2599     |   0.0 |  2.68
Other   |            | 0.01979    |            |       |  0.20

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5790 ave 5790 max 5790 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  255152 ave 255152 max 255152 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 255152
Ave neighs/atom = 63.788
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 = 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   -7815.5378   -7815.5378   -7970.4515   -7970.4515    299.69112    299.69112    121539.97    121539.97   -145.11626   -145.11626 
    2000   -7819.8387   -7819.8387   -7983.6451   -7983.6451     316.8946     316.8946    121326.89    121326.89    -10.12759    -10.12759 
Loop time of 9.49637 on 1 procs for 1000 steps with 4000 atoms

Performance: 9.098 ns/day, 2.638 hours/ns, 105.303 timesteps/s
52.2% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 8.9718     | 8.9718     | 8.9718     |   0.0 | 94.48
Neigh   | 0.08192    | 0.08192    | 0.08192    |   0.0 |  0.86
Comm    | 0.061521   | 0.061521   | 0.061521   |   0.0 |  0.65
Output  | 3.6955e-05 | 3.6955e-05 | 3.6955e-05 |   0.0 |  0.00
Modify  | 0.32111    | 0.32111    | 0.32111    |   0.0 |  3.38
Other   |            | 0.05997    |            |       |  0.63

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5788 ave 5788 max 5788 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  254638 ave 254638 max 254638 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 254638
Ave neighs/atom = 63.6595
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 = 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   -7819.8387   -7819.8387   -7983.6451   -7983.6451     316.8946     316.8946    121326.89    121326.89    -10.12759    -10.12759 
    3000    -7824.382    -7824.382   -7983.5976   -7983.5976     308.0133     308.0133    121310.17    121310.17    64.629163    64.629163 
Loop time of 9.42636 on 1 procs for 1000 steps with 4000 atoms

Performance: 9.166 ns/day, 2.618 hours/ns, 106.085 timesteps/s
52.2% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 8.7777     | 8.7777     | 8.7777     |   0.0 | 93.12
Neigh   | 0.078328   | 0.078328   | 0.078328   |   0.0 |  0.83
Comm    | 0.10285    | 0.10285    | 0.10285    |   0.0 |  1.09
Output  | 4.2915e-05 | 4.2915e-05 | 4.2915e-05 |   0.0 |  0.00
Modify  | 0.42798    | 0.42798    | 0.42798    |   0.0 |  4.54
Other   |            | 0.03951    |            |       |  0.42

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5796 ave 5796 max 5796 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  254726 ave 254726 max 254726 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 254726
Ave neighs/atom = 63.6815
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 = 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    -7824.382    -7824.382   -7983.5976   -7983.5976     308.0133     308.0133    121310.17    121310.17    64.629163    64.629163 
    4000   -7819.0025   -7819.0025   -7981.7212   -7981.7212     314.7902     314.7902    121292.09    121292.09    254.08694    254.08694 
Loop time of 9.94208 on 1 procs for 1000 steps with 4000 atoms

Performance: 8.690 ns/day, 2.762 hours/ns, 100.583 timesteps/s
50.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 9.533      | 9.533      | 9.533      |   0.0 | 95.89
Neigh   | 0.027967   | 0.027967   | 0.027967   |   0.0 |  0.28
Comm    | 0.081372   | 0.081372   | 0.081372   |   0.0 |  0.82
Output  | 4.1962e-05 | 4.1962e-05 | 4.1962e-05 |   0.0 |  0.00
Modify  | 0.27999    | 0.27999    | 0.27999    |   0.0 |  2.82
Other   |            | 0.01967    |            |       |  0.20

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5796 ave 5796 max 5796 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  254558 ave 254558 max 254558 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 254558
Ave neighs/atom = 63.6395
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   -7819.0025   -7819.0025   -7981.7212   -7981.7212     314.7902     314.7902    121292.09    121292.09    254.08694    254.08694 
    5000   -7822.5672   -7822.5672   -7979.9897   -7979.9897    304.54437    304.54437    121454.77    121454.77   -426.86223   -426.86223 
Loop time of 9.77638 on 1 procs for 1000 steps with 4000 atoms

Performance: 8.838 ns/day, 2.716 hours/ns, 102.287 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    | 9.144      | 9.144      | 9.144      |   0.0 | 93.53
Neigh   | 0.081836   | 0.081836   | 0.081836   |   0.0 |  0.84
Comm    | 0.16137    | 0.16137    | 0.16137    |   0.0 |  1.65
Output  | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 |   0.0 |  0.00
Modify  | 0.34959    | 0.34959    | 0.34959    |   0.0 |  3.58
Other   |            | 0.03952    |            |       |  0.40

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5801 ave 5801 max 5801 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  254342 ave 254342 max 254342 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 254342
Ave neighs/atom = 63.5855
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 = 307.793142849304, Press = -229.697460834016
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   -7822.5672   -7822.5672   -7979.9897   -7979.9897    304.54437    304.54437    121454.77    121454.77   -426.86223   -426.86223 
    6000   -7819.4625   -7819.4625   -7981.1916   -7981.1916    312.87604    312.87604    121215.59    121215.59    698.56639    698.56639 
Loop time of 9.07343 on 1 procs for 1000 steps with 4000 atoms

Performance: 9.522 ns/day, 2.520 hours/ns, 110.212 timesteps/s
54.9% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 8.6465     | 8.6465     | 8.6465     |   0.0 | 95.29
Neigh   | 0.051489   | 0.051489   | 0.051489   |   0.0 |  0.57
Comm    | 0.061142   | 0.061142   | 0.061142   |   0.0 |  0.67
Output  | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 |   0.0 |  0.00
Modify  | 0.27433    | 0.27433    | 0.27433    |   0.0 |  3.02
Other   |            | 0.03997    |            |       |  0.44

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5798 ave 5798 max 5798 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  254818 ave 254818 max 254818 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 254818
Ave neighs/atom = 63.7045
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 = 312.795146012978, Press = 6.57606117977167
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   -7819.4625   -7819.4625   -7981.1916   -7981.1916    312.87604    312.87604    121215.59    121215.59    698.56639    698.56639 
    7000   -7820.6231   -7820.6231   -7980.9379   -7980.9379    310.13978    310.13978    121213.26    121213.26    766.92564    766.92564 
Loop time of 9.03019 on 1 procs for 1000 steps with 4000 atoms

Performance: 9.568 ns/day, 2.508 hours/ns, 110.740 timesteps/s
54.9% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 8.5088     | 8.5088     | 8.5088     |   0.0 | 94.23
Neigh   | 0.082847   | 0.082847   | 0.082847   |   0.0 |  0.92
Comm    | 0.081164   | 0.081164   | 0.081164   |   0.0 |  0.90
Output  | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 |   0.0 |  0.00
Modify  | 0.33763    | 0.33763    | 0.33763    |   0.0 |  3.74
Other   |            | 0.01974    |            |       |  0.22

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5755 ave 5755 max 5755 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  254982 ave 254982 max 254982 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 254982
Ave neighs/atom = 63.7455
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 = 313.089082276529, Press = -9.61312516356559
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   -7820.6231   -7820.6231   -7980.9379   -7980.9379    310.13978    310.13978    121213.26    121213.26    766.92564    766.92564 
    8000   -7815.7187   -7815.7187   -7978.4655   -7978.4655    314.84476    314.84476    121513.62    121513.62   -563.89579   -563.89579 
Loop time of 6.79825 on 1 procs for 1000 steps with 4000 atoms

Performance: 12.709 ns/day, 1.888 hours/ns, 147.097 timesteps/s
72.4% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 6.378      | 6.378      | 6.378      |   0.0 | 93.82
Neigh   | 0.042136   | 0.042136   | 0.042136   |   0.0 |  0.62
Comm    | 0.061705   | 0.061705   | 0.061705   |   0.0 |  0.91
Output  | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 |   0.0 |  0.00
Modify  | 0.29669    | 0.29669    | 0.29669    |   0.0 |  4.36
Other   |            | 0.01964    |            |       |  0.29

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5782 ave 5782 max 5782 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  255456 ave 255456 max 255456 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 255456
Ave neighs/atom = 63.864
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 = 313.296134376028, Press = -8.9821712084402
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   -7815.7187   -7815.7187   -7978.4655   -7978.4655    314.84476    314.84476    121513.62    121513.62   -563.89579   -563.89579 
    9000   -7828.2084   -7828.2084   -7984.5978   -7984.5978    302.54594    302.54594    121470.29    121470.29   -815.87309   -815.87309 
Loop time of 9.25275 on 1 procs for 1000 steps with 4000 atoms

Performance: 9.338 ns/day, 2.570 hours/ns, 108.076 timesteps/s
53.3% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 8.6577     | 8.6577     | 8.6577     |   0.0 | 93.57
Neigh   | 0.09756    | 0.09756    | 0.09756    |   0.0 |  1.05
Comm    | 0.081195   | 0.081195   | 0.081195   |   0.0 |  0.88
Output  | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 |   0.0 |  0.00
Modify  | 0.37665    | 0.37665    | 0.37665    |   0.0 |  4.07
Other   |            | 0.03962    |            |       |  0.43

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5798 ave 5798 max 5798 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  255200 ave 255200 max 255200 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 255200
Ave neighs/atom = 63.8
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 = 313.351303640802, Press = -0.930727924034246
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   -7828.2084   -7828.2084   -7984.5978   -7984.5978    302.54594    302.54594    121470.29    121470.29   -815.87309   -815.87309 
   10000    -7822.723    -7822.723   -7984.8871   -7984.8871    313.71751    313.71751    121243.22    121243.22     338.0117     338.0117 
Loop time of 9.8506 on 1 procs for 1000 steps with 4000 atoms

Performance: 8.771 ns/day, 2.736 hours/ns, 101.517 timesteps/s
50.7% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 9.2447     | 9.2447     | 9.2447     |   0.0 | 93.85
Neigh   | 0.078808   | 0.078808   | 0.078808   |   0.0 |  0.80
Comm    | 0.061619   | 0.061619   | 0.061619   |   0.0 |  0.63
Output  | 4.1008e-05 | 4.1008e-05 | 4.1008e-05 |   0.0 |  0.00
Modify  | 0.42526    | 0.42526    | 0.42526    |   0.0 |  4.32
Other   |            | 0.04018    |            |       |  0.41

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5798 ave 5798 max 5798 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  254788 ave 254788 max 254788 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 254788
Ave neighs/atom = 63.697
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 = 313.090217709554, Press = -0.40854047563522
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    -7822.723    -7822.723   -7984.8871   -7984.8871    313.71751    313.71751    121243.22    121243.22     338.0117     338.0117 
   11000   -7821.8815   -7821.8815   -7984.1207   -7984.1207    313.86273    313.86273    121349.86    121349.86   -109.41308   -109.41308 
Loop time of 9.29286 on 1 procs for 1000 steps with 4000 atoms

Performance: 9.297 ns/day, 2.581 hours/ns, 107.609 timesteps/s
52.8% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 8.8603     | 8.8603     | 8.8603     |   0.0 | 95.35
Neigh   | 0.04903    | 0.04903    | 0.04903    |   0.0 |  0.53
Comm    | 0.10077    | 0.10077    | 0.10077    |   0.0 |  1.08
Output  | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 |   0.0 |  0.00
Modify  | 0.26293    | 0.26293    | 0.26293    |   0.0 |  2.83
Other   |            | 0.01976    |            |       |  0.21

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5793 ave 5793 max 5793 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  254478 ave 254478 max 254478 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 254478
Ave neighs/atom = 63.6195
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 = 312.899227898329, Press = -3.02457015224155
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   -7821.8815   -7821.8815   -7984.1207   -7984.1207    313.86273    313.86273    121349.86    121349.86   -109.41308   -109.41308 
   12000   -7816.7547   -7816.7547   -7981.4414   -7981.4414     318.5977     318.5977    121467.64    121467.64   -463.38161   -463.38161 
Loop time of 9.86272 on 1 procs for 1000 steps with 4000 atoms

Performance: 8.760 ns/day, 2.740 hours/ns, 101.392 timesteps/s
50.1% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 9.3798     | 9.3798     | 9.3798     |   0.0 | 95.10
Neigh   | 0.058319   | 0.058319   | 0.058319   |   0.0 |  0.59
Comm    | 0.061035   | 0.061035   | 0.061035   |   0.0 |  0.62
Output  | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 |   0.0 |  0.00
Modify  | 0.3038     | 0.3038     | 0.3038     |   0.0 |  3.08
Other   |            | 0.05973    |            |       |  0.61

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5799 ave 5799 max 5799 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  255094 ave 255094 max 255094 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 255094
Ave neighs/atom = 63.7735
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 = 312.899847723116, Press = -0.379214839240765
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   -7816.7547   -7816.7547   -7981.4414   -7981.4414     318.5977     318.5977    121467.64    121467.64   -463.38161   -463.38161 
   13000    -7821.561    -7821.561   -7984.4301   -7984.4301    315.08128    315.08128    121394.86    121394.86   -269.62221   -269.62221 
Loop time of 9.82694 on 1 procs for 1000 steps with 4000 atoms

Performance: 8.792 ns/day, 2.730 hours/ns, 101.761 timesteps/s
50.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 9.2099     | 9.2099     | 9.2099     |   0.0 | 93.72
Neigh   | 0.10194    | 0.10194    | 0.10194    |   0.0 |  1.04
Comm    | 0.17179    | 0.17179    | 0.17179    |   0.0 |  1.75
Output  | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 |   0.0 |  0.00
Modify  | 0.30344    | 0.30344    | 0.30344    |   0.0 |  3.09
Other   |            | 0.03986    |            |       |  0.41

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5795 ave 5795 max 5795 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  254352 ave 254352 max 254352 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 254352
Ave neighs/atom = 63.588
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 = 312.914126835309, Press = -0.578002013942583
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    -7821.561    -7821.561   -7984.4301   -7984.4301    315.08128    315.08128    121394.86    121394.86   -269.62221   -269.62221 
   14000   -7821.4326   -7821.4326   -7984.8741   -7984.8741    316.18863    316.18863    121268.79    121268.79    230.20471    230.20471 
Loop time of 9.30759 on 1 procs for 1000 steps with 4000 atoms

Performance: 9.283 ns/day, 2.585 hours/ns, 107.439 timesteps/s
52.9% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 8.844      | 8.844      | 8.844      |   0.0 | 95.02
Neigh   | 0.07946    | 0.07946    | 0.07946    |   0.0 |  0.85
Comm    | 0.061354   | 0.061354   | 0.061354   |   0.0 |  0.66
Output  | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 |   0.0 |  0.00
Modify  | 0.28317    | 0.28317    | 0.28317    |   0.0 |  3.04
Other   |            | 0.0396     |            |       |  0.43

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5782 ave 5782 max 5782 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  254646 ave 254646 max 254646 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 254646
Ave neighs/atom = 63.6615
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 = 312.906553840295, Press = -0.534455893001564
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   -7821.4326   -7821.4326   -7984.8741   -7984.8741    316.18863    316.18863    121268.79    121268.79    230.20471    230.20471 
   15000   -7827.4577   -7827.4577   -7986.4958   -7986.4958    307.66986    307.66986    121381.96    121381.96   -385.25769   -385.25769 
Loop time of 8.51713 on 1 procs for 1000 steps with 4000 atoms

Performance: 10.144 ns/day, 2.366 hours/ns, 117.410 timesteps/s
57.8% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 8.1317     | 8.1317     | 8.1317     |   0.0 | 95.47
Neigh   | 0.040855   | 0.040855   | 0.040855   |   0.0 |  0.48
Comm    | 0.081177   | 0.081177   | 0.081177   |   0.0 |  0.95
Output  | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 |   0.0 |  0.00
Modify  | 0.2223     | 0.2223     | 0.2223     |   0.0 |  2.61
Other   |            | 0.04111    |            |       |  0.48

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5791 ave 5791 max 5791 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  254836 ave 254836 max 254836 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 254836
Ave neighs/atom = 63.709
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 = 312.899986220911, Press = -2.16280082752004
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   -7827.4577   -7827.4577   -7986.4958   -7986.4958    307.66986    307.66986    121381.96    121381.96   -385.25769   -385.25769 
   16000   -7822.0123   -7822.0123   -7985.3486   -7985.3486    315.98509    315.98509     121258.5     121258.5    280.71599    280.71599 
Loop time of 7.22755 on 1 procs for 1000 steps with 4000 atoms

Performance: 11.954 ns/day, 2.008 hours/ns, 138.359 timesteps/s
69.2% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 6.8643     | 6.8643     | 6.8643     |   0.0 | 94.97
Neigh   | 0.099117   | 0.099117   | 0.099117   |   0.0 |  1.37
Comm    | 0.042045   | 0.042045   | 0.042045   |   0.0 |  0.58
Output  | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 |   0.0 |  0.00
Modify  | 0.1972     | 0.1972     | 0.1972     |   0.0 |  2.73
Other   |            | 0.02482    |            |       |  0.34

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5796 ave 5796 max 5796 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  255006 ave 255006 max 255006 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 255006
Ave neighs/atom = 63.7515
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 = 312.82813158533, Press = 1.34171626429004
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   -7822.0123   -7822.0123   -7985.3486   -7985.3486    315.98509    315.98509     121258.5     121258.5    280.71599    280.71599 
   17000    -7817.844    -7817.844   -7980.4442   -7980.4442    314.56104    314.56104    121157.93    121157.93     1040.428     1040.428 
Loop time of 8.04505 on 1 procs for 1000 steps with 4000 atoms

Performance: 10.740 ns/day, 2.235 hours/ns, 124.300 timesteps/s
61.2% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 7.6184     | 7.6184     | 7.6184     |   0.0 | 94.70
Neigh   | 0.061879   | 0.061879   | 0.061879   |   0.0 |  0.77
Comm    | 0.07083    | 0.07083    | 0.07083    |   0.0 |  0.88
Output  | 3.314e-05  | 3.314e-05  | 3.314e-05  |   0.0 |  0.00
Modify  | 0.25434    | 0.25434    | 0.25434    |   0.0 |  3.16
Other   |            | 0.03954    |            |       |  0.49

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5793 ave 5793 max 5793 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  254468 ave 254468 max 254468 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 254468
Ave neighs/atom = 63.617
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 = 312.860689018403, Press = -0.214285090228248
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    -7817.844    -7817.844   -7980.4442   -7980.4442    314.56104    314.56104    121157.93    121157.93     1040.428     1040.428 
   18000   -7822.5563   -7822.5563   -7985.4039   -7985.4039    315.03961    315.03961    121346.33    121346.33   -77.927718   -77.927718 
Loop time of 8.95413 on 1 procs for 1000 steps with 4000 atoms

Performance: 9.649 ns/day, 2.487 hours/ns, 111.680 timesteps/s
54.4% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 8.617      | 8.617      | 8.617      |   0.0 | 96.23
Neigh   | 0.037639   | 0.037639   | 0.037639   |   0.0 |  0.42
Comm    | 0.040593   | 0.040593   | 0.040593   |   0.0 |  0.45
Output  | 6.9857e-05 | 6.9857e-05 | 6.9857e-05 |   0.0 |  0.00
Modify  | 0.23934    | 0.23934    | 0.23934    |   0.0 |  2.67
Other   |            | 0.01949    |            |       |  0.22

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5824 ave 5824 max 5824 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  254304 ave 254304 max 254304 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 254304
Ave neighs/atom = 63.576
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 = 312.813625240209, Press = -1.40582876196941
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   -7822.5563   -7822.5563   -7985.4039   -7985.4039    315.03961    315.03961    121346.33    121346.33   -77.927718   -77.927718 
   19000   -7817.7039   -7817.7039    -7982.447    -7982.447    318.70674    318.70674    121431.97    121431.97   -267.01279   -267.01279 
Loop time of 7.48328 on 1 procs for 1000 steps with 4000 atoms

Performance: 11.546 ns/day, 2.079 hours/ns, 133.631 timesteps/s
65.9% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 7.061      | 7.061      | 7.061      |   0.0 | 94.36
Neigh   | 0.057907   | 0.057907   | 0.057907   |   0.0 |  0.77
Comm    | 0.08118    | 0.08118    | 0.08118    |   0.0 |  1.08
Output  | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 |   0.0 |  0.00
Modify  | 0.26371    | 0.26371    | 0.26371    |   0.0 |  3.52
Other   |            | 0.01948    |            |       |  0.26

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5790 ave 5790 max 5790 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  254566 ave 254566 max 254566 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 254566
Ave neighs/atom = 63.6415
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 = 312.875776307151, Press = -0.283516077588713
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   -7817.7039   -7817.7039    -7982.447    -7982.447    318.70674    318.70674    121431.97    121431.97   -267.01279   -267.01279 
   20000   -7821.1932   -7821.1932   -7983.2984   -7983.2984     313.6035     313.6035    121311.07    121311.07   -67.003768   -67.003768 
Loop time of 7.97691 on 1 procs for 1000 steps with 4000 atoms

Performance: 10.831 ns/day, 2.216 hours/ns, 125.362 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    | 7.4902     | 7.4902     | 7.4902     |   0.0 | 93.90
Neigh   | 0.08113    | 0.08113    | 0.08113    |   0.0 |  1.02
Comm    | 0.061054   | 0.061054   | 0.061054   |   0.0 |  0.77
Output  | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 |   0.0 |  0.00
Modify  | 0.30493    | 0.30493    | 0.30493    |   0.0 |  3.82
Other   |            | 0.0396     |            |       |  0.50

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5790 ave 5790 max 5790 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  254572 ave 254572 max 254572 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 254572
Ave neighs/atom = 63.643
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 = 312.967609780801, Press = -0.837046759115499
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   -7821.1932   -7821.1932   -7983.2984   -7983.2984     313.6035     313.6035    121311.07    121311.07   -67.003768   -67.003768 
   21000   -7818.5406   -7818.5406   -7981.9623   -7981.9623    316.15034    316.15034    121244.22    121244.22    459.28135    459.28135 
Loop time of 9.40328 on 1 procs for 1000 steps with 4000 atoms

Performance: 9.188 ns/day, 2.612 hours/ns, 106.346 timesteps/s
52.5% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 8.8658     | 8.8658     | 8.8658     |   0.0 | 94.28
Neigh   | 0.082126   | 0.082126   | 0.082126   |   0.0 |  0.87
Comm    | 0.1418     | 0.1418     | 0.1418     |   0.0 |  1.51
Output  | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 |   0.0 |  0.00
Modify  | 0.29368    | 0.29368    | 0.29368    |   0.0 |  3.12
Other   |            | 0.01981    |            |       |  0.21

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5786 ave 5786 max 5786 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  254864 ave 254864 max 254864 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 254864
Ave neighs/atom = 63.716
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 = 312.970426486139, Press = -0.678059302855923
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   -7818.5406   -7818.5406   -7981.9623   -7981.9623    316.15034    316.15034    121244.22    121244.22    459.28135    459.28135 
   22000   -7819.2499   -7819.2499   -7982.3193   -7982.3193    315.46881    315.46881    121421.27    121421.27   -361.88206   -361.88206 
Loop time of 9.24158 on 1 procs for 1000 steps with 4000 atoms

Performance: 9.349 ns/day, 2.567 hours/ns, 108.207 timesteps/s
53.9% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 8.8799     | 8.8799     | 8.8799     |   0.0 | 96.09
Neigh   | 0.076718   | 0.076718   | 0.076718   |   0.0 |  0.83
Comm    | 0.061337   | 0.061337   | 0.061337   |   0.0 |  0.66
Output  | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 |   0.0 |  0.00
Modify  | 0.20389    | 0.20389    | 0.20389    |   0.0 |  2.21
Other   |            | 0.01974    |            |       |  0.21

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5788 ave 5788 max 5788 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  254368 ave 254368 max 254368 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 254368
Ave neighs/atom = 63.592
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 = 312.997473808792, Press = -1.18677506332692
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   -7819.2499   -7819.2499   -7982.3193   -7982.3193    315.46881    315.46881    121421.27    121421.27   -361.88206   -361.88206 
   23000   -7819.1677   -7819.1677   -7982.2945   -7982.2945     315.5799     315.5799    121398.72    121398.72    -261.6975    -261.6975 
Loop time of 8.44676 on 1 procs for 1000 steps with 4000 atoms

Performance: 10.229 ns/day, 2.346 hours/ns, 118.389 timesteps/s
58.5% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 8.0571     | 8.0571     | 8.0571     |   0.0 | 95.39
Neigh   | 0.025621   | 0.025621   | 0.025621   |   0.0 |  0.30
Comm    | 0.080964   | 0.080964   | 0.080964   |   0.0 |  0.96
Output  | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 |   0.0 |  0.00
Modify  | 0.26347    | 0.26347    | 0.26347    |   0.0 |  3.12
Other   |            | 0.01958    |            |       |  0.23

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5789 ave 5789 max 5789 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  254874 ave 254874 max 254874 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 254874
Ave neighs/atom = 63.7185
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_T313.15.out"  else  "print 'not_converged'  file output/vol_T313.15.out"
print '${V}'  file output/vol_T313.15.out
121345.148487517

print "LAMMPS calculation completed"
LAMMPS calculation completed
quit 0