# 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 = 0.000468016 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 293.15*${_u_temperature}
variable temp_converted equal 293.15*1
variable Tdamp_converted equal 0.1*${_u_time}
variable Tdamp_converted equal 0.1*1
variable press_converted equal 0.0*${_u_pressure}
variable press_converted equal 0.0*1
variable Pdamp_converted equal 1*${_u_time}
variable Pdamp_converted equal 1*1

# create initial velocities consistent with the chosen temperature
velocity      all create ${temp_converted} 17 mom yes rot yes
velocity      all create 293.15 17 mom yes rot yes

# set NPT ensemble for all atoms
fix           ensemble all npt temp ${temp_converted} ${temp_converted} ${Tdamp_converted}               iso ${press_converted} ${press_converted} ${Pdamp_converted}
fix           ensemble all npt temp 293.15 ${temp_converted} ${Tdamp_converted}               iso ${press_converted} ${press_converted} ${Pdamp_converted}
fix           ensemble all npt temp 293.15 293.15 ${Tdamp_converted}               iso ${press_converted} ${press_converted} ${Pdamp_converted}
fix           ensemble all npt temp 293.15 293.15 0.1               iso ${press_converted} ${press_converted} ${Pdamp_converted}
fix           ensemble all npt temp 293.15 293.15 0.1               iso 0 ${press_converted} ${Pdamp_converted}
fix           ensemble all npt temp 293.15 293.15 0.1               iso 0 0 ${Pdamp_converted}
fix           ensemble all npt temp 293.15 293.15 0.1               iso 0 0 1

# compute the time averages of pressure, temperature, and volume, respectively
# ignore the first 5000 timesteps
variable      etotal_metal equal etotal/${_u_energy}
variable      etotal_metal equal etotal/1
variable      pe_metal equal pe/${_u_energy}
variable      pe_metal equal pe/1
variable      T_metal equal temp/${_u_temperature}
variable      T_metal equal temp/1
variable      V_metal equal vol/(${_u_distance}*${_u_distance}*${_u_distance})
variable      V_metal equal vol/(1*${_u_distance}*${_u_distance})
variable      V_metal equal vol/(1*1*${_u_distance})
variable      V_metal equal vol/(1*1*1)
variable      P_metal equal press/${_u_pressure}
variable      P_metal equal press/1
fix           avgmyTemp  all ave/time 5 20 100 v_T_metal  ave running start 5000
fix           avgmyPress all ave/time 5 20 100 v_P_metal ave running start 5000
fix           avgmyVol   all ave/time 5 20 100 v_V_metal   ave running start 5000

# extract fix quantities into variables so they can be used in if-else logic later.
variable      T equal f_avgmyTemp
variable      P equal f_avgmyPress
variable      V equal f_avgmyVol

# set error bounds for temperature and pressure in original metal units (K and bar)
variable      T_low equal  "293.15 - 0.2"
variable      T_up  equal  "293.15 + 0.2"
variable      P_low equal  "0.0 - 0.2"
variable      P_up  equal  "0.0 + 0.2"

# print to logfile every 1000 timesteps
thermo_style  custom step etotal v_etotal_metal pe v_pe_metal               temp v_T_metal vol v_V_metal press v_P_metal
thermo        1000

# Run a simulation for at most 2000*1000 timesteps. At each 1000th time step, check
# whether the temperature and pressure have converged. If yes, break.
label top
variable a loop 2000
run 1000
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 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   -7968.4643   -7968.4643   -8119.9968   -8119.9968       293.15       293.15     118380.2     118380.2    1367.2499    1367.2499 
    1000    -7836.326    -7836.326    -7980.811    -7980.811    279.51592    279.51592    121390.27    121390.27   -140.54272   -140.54272 
Loop time of 9.72411 on 1 procs for 1000 steps with 4000 atoms

Performance: 8.885 ns/day, 2.701 hours/ns, 102.837 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    | 9.2619     | 9.2619     | 9.2619     |   0.0 | 95.25
Neigh   | 0.081462   | 0.081462   | 0.081462   |   0.0 |  0.84
Comm    | 0.10126    | 0.10126    | 0.10126    |   0.0 |  1.04
Output  | 4.6015e-05 | 4.6015e-05 | 4.6015e-05 |   0.0 |  0.00
Modify  | 0.25956    | 0.25956    | 0.25956    |   0.0 |  2.67
Other   |            | 0.01989    |            |       |  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:  254218 ave 254218 max 254218 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 254218
Ave neighs/atom = 63.5545
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    -7836.326    -7836.326    -7980.811    -7980.811    279.51592    279.51592    121390.27    121390.27   -140.54272   -140.54272 
    2000   -7840.4508   -7840.4508   -7993.7944   -7993.7944    296.65368    296.65368    121187.81    121187.81   -5.9686481   -5.9686481 
Loop time of 9.87073 on 1 procs for 1000 steps with 4000 atoms

Performance: 8.753 ns/day, 2.742 hours/ns, 101.310 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    | 9.3366     | 9.3366     | 9.3366     |   0.0 | 94.59
Neigh   | 0.060653   | 0.060653   | 0.060653   |   0.0 |  0.61
Comm    | 0.10259    | 0.10259    | 0.10259    |   0.0 |  1.04
Output  | 5.8889e-05 | 5.8889e-05 | 5.8889e-05 |   0.0 |  0.00
Modify  | 0.3509     | 0.3509     | 0.3509     |   0.0 |  3.55
Other   |            | 0.0199     |            |       |  0.20

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5792 ave 5792 max 5792 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:  254842 ave 254842 max 254842 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 254842
Ave neighs/atom = 63.7105
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   -7840.4508   -7840.4508   -7993.7944   -7993.7944    296.65368    296.65368    121187.81    121187.81   -5.9686481   -5.9686481 
    3000     -7844.41     -7844.41   -7993.2217   -7993.2217    287.88623    287.88623    121157.75    121157.75    145.37728    145.37728 
Loop time of 8.83477 on 1 procs for 1000 steps with 4000 atoms

Performance: 9.780 ns/day, 2.454 hours/ns, 113.189 timesteps/s
56.1% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 8.3945     | 8.3945     | 8.3945     |   0.0 | 95.02
Neigh   | 0.10043    | 0.10043    | 0.10043    |   0.0 |  1.14
Comm    | 0.081112   | 0.081112   | 0.081112   |   0.0 |  0.92
Output  | 3.6001e-05 | 3.6001e-05 | 3.6001e-05 |   0.0 |  0.00
Modify  | 0.23879    | 0.23879    | 0.23879    |   0.0 |  2.70
Other   |            | 0.0199     |            |       |  0.23

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5810 ave 5810 max 5810 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:  255008 ave 255008 max 255008 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 255008
Ave neighs/atom = 63.752
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     -7844.41     -7844.41   -7993.2217   -7993.2217    287.88623    287.88623    121157.75    121157.75    145.37728    145.37728 
    4000   -7838.0856   -7838.0856   -7990.5423   -7990.5423    294.93777    294.93777    121173.92    121173.92    242.10753    242.10753 
Loop time of 9.2325 on 1 procs for 1000 steps with 4000 atoms

Performance: 9.358 ns/day, 2.565 hours/ns, 108.313 timesteps/s
53.8% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 8.7436     | 8.7436     | 8.7436     |   0.0 | 94.70
Neigh   | 0.069      | 0.069      | 0.069      |   0.0 |  0.75
Comm    | 0.060802   | 0.060802   | 0.060802   |   0.0 |  0.66
Output  | 4.4107e-05 | 4.4107e-05 | 4.4107e-05 |   0.0 |  0.00
Modify  | 0.31898    | 0.31898    | 0.31898    |   0.0 |  3.45
Other   |            | 0.04007    |            |       |  0.43

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:  255232 ave 255232 max 255232 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 255232
Ave neighs/atom = 63.808
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   -7838.0856   -7838.0856   -7990.5423   -7990.5423    294.93777    294.93777    121173.92    121173.92    242.10753    242.10753 
    5000   -7842.6487   -7842.6487   -7990.2066   -7990.2066    285.46071    285.46071     121189.4     121189.4     187.8675     187.8675 
Loop time of 7.42095 on 1 procs for 1000 steps with 4000 atoms

Performance: 11.643 ns/day, 2.061 hours/ns, 134.754 timesteps/s
66.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 6.9867     | 6.9867     | 6.9867     |   0.0 | 94.15
Neigh   | 0.061343   | 0.061343   | 0.061343   |   0.0 |  0.83
Comm    | 0.078389   | 0.078389   | 0.078389   |   0.0 |  1.06
Output  | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 |   0.0 |  0.00
Modify  | 0.23484    | 0.23484    | 0.23484    |   0.0 |  3.16
Other   |            | 0.05964    |            |       |  0.80

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:  254744 ave 254744 max 254744 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 254744
Ave neighs/atom = 63.686
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 = 291.721817449531, Press = -170.013350124251
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   -7842.6487   -7842.6487   -7990.2066   -7990.2066    285.46071    285.46071     121189.4     121189.4     187.8675     187.8675 
    6000   -7839.1093   -7839.1093   -7989.4646   -7989.4646    290.87238    290.87238     121143.3     121143.3    530.02977    530.02977 
Loop time of 9.36367 on 1 procs for 1000 steps with 4000 atoms

Performance: 9.227 ns/day, 2.601 hours/ns, 106.796 timesteps/s
52.7% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 8.9247     | 8.9247     | 8.9247     |   0.0 | 95.31
Neigh   | 0.083327   | 0.083327   | 0.083327   |   0.0 |  0.89
Comm    | 0.081034   | 0.081034   | 0.081034   |   0.0 |  0.87
Output  | 5.4121e-05 | 5.4121e-05 | 5.4121e-05 |   0.0 |  0.00
Modify  | 0.25461    | 0.25461    | 0.25461    |   0.0 |  2.72
Other   |            | 0.0199     |            |       |  0.21

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:  254606 ave 254606 max 254606 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 254606
Ave neighs/atom = 63.6515
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 = 292.785226810184, Press = -24.4706669711201
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   -7839.1093   -7839.1093   -7989.4646   -7989.4646    290.87238    290.87238     121143.3     121143.3    530.02977    530.02977 
    7000   -7842.0511   -7842.0511   -7993.1229   -7993.1229    292.25872    292.25872     121069.7     121069.7    534.46757    534.46757 
Loop time of 8.73267 on 1 procs for 1000 steps with 4000 atoms

Performance: 9.894 ns/day, 2.426 hours/ns, 114.513 timesteps/s
56.1% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 8.2577     | 8.2577     | 8.2577     |   0.0 | 94.56
Neigh   | 0.081786   | 0.081786   | 0.081786   |   0.0 |  0.94
Comm    | 0.060528   | 0.060528   | 0.060528   |   0.0 |  0.69
Output  | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 |   0.0 |  0.00
Modify  | 0.29278    | 0.29278    | 0.29278    |   0.0 |  3.35
Other   |            | 0.03987    |            |       |  0.46

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5781 ave 5781 max 5781 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:  255250 ave 255250 max 255250 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 255250
Ave neighs/atom = 63.8125
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 = 292.94172236218, Press = -17.2526129539164
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   -7842.0511   -7842.0511   -7993.1229   -7993.1229    292.25872    292.25872     121069.7     121069.7    534.46757    534.46757 
    8000   -7837.3681   -7837.3681   -7989.0456   -7989.0456    293.43034    293.43034    121369.77    121369.77   -442.61539   -442.61539 
Loop time of 9.96673 on 1 procs for 1000 steps with 4000 atoms

Performance: 8.669 ns/day, 2.769 hours/ns, 100.334 timesteps/s
49.6% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 9.3847     | 9.3847     | 9.3847     |   0.0 | 94.16
Neigh   | 0.10946    | 0.10946    | 0.10946    |   0.0 |  1.10
Comm    | 0.080808   | 0.080808   | 0.080808   |   0.0 |  0.81
Output  | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 |   0.0 |  0.00
Modify  | 0.34203    | 0.34203    | 0.34203    |   0.0 |  3.43
Other   |            | 0.04968    |            |       |  0.50

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:  254534 ave 254534 max 254534 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 254534
Ave neighs/atom = 63.6335
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 = 293.08465438391, Press = -8.98397392656675
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   -7837.3681   -7837.3681   -7989.0456   -7989.0456    293.43034    293.43034    121369.77    121369.77   -442.61539   -442.61539 
    9000   -7843.3577   -7843.3577   -7996.4459   -7996.4459    296.15957    296.15957    121219.09    121219.09   -238.88656   -238.88656 
Loop time of 9.50721 on 1 procs for 1000 steps with 4000 atoms

Performance: 9.088 ns/day, 2.641 hours/ns, 105.183 timesteps/s
51.2% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 9.0653     | 9.0653     | 9.0653     |   0.0 | 95.35
Neigh   | 0.039195   | 0.039195   | 0.039195   |   0.0 |  0.41
Comm    | 0.040437   | 0.040437   | 0.040437   |   0.0 |  0.43
Output  | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 |   0.0 |  0.00
Modify  | 0.30249    | 0.30249    | 0.30249    |   0.0 |  3.18
Other   |            | 0.05973    |            |       |  0.63

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5813 ave 5813 max 5813 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:  255194 ave 255194 max 255194 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 255194
Ave neighs/atom = 63.7985
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 = 293.175073629754, Press = -5.03844960094973
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   -7843.3577   -7843.3577   -7996.4459   -7996.4459    296.15957    296.15957    121219.09    121219.09   -238.88656   -238.88656 
   10000   -7839.9713   -7839.9713   -7991.8701   -7991.8701    293.85839    293.85839    121316.49    121316.49   -662.74412   -662.74412 
Loop time of 7.96211 on 1 procs for 1000 steps with 4000 atoms

Performance: 10.851 ns/day, 2.212 hours/ns, 125.595 timesteps/s
61.5% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 7.5655     | 7.5655     | 7.5655     |   0.0 | 95.02
Neigh   | 0.051589   | 0.051589   | 0.051589   |   0.0 |  0.65
Comm    | 0.080384   | 0.080384   | 0.080384   |   0.0 |  1.01
Output  | 6.0081e-05 | 6.0081e-05 | 6.0081e-05 |   0.0 |  0.00
Modify  | 0.24483    | 0.24483    | 0.24483    |   0.0 |  3.07
Other   |            | 0.01975    |            |       |  0.25

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5792 ave 5792 max 5792 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:  254780 ave 254780 max 254780 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 254780
Ave neighs/atom = 63.695
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 = 293.073024495365, Press = -3.4037627551445
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   -7839.9713   -7839.9713   -7991.8701   -7991.8701    293.85839    293.85839    121316.49    121316.49   -662.74412   -662.74412 
   11000   -7838.7501   -7838.7501   -7991.5359   -7991.5359     295.5744     295.5744    121271.04    121271.04   -210.50373   -210.50373 
Loop time of 8.52677 on 1 procs for 1000 steps with 4000 atoms

Performance: 10.133 ns/day, 2.369 hours/ns, 117.278 timesteps/s
57.6% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 7.9925     | 7.9925     | 7.9925     |   0.0 | 93.73
Neigh   | 0.032634   | 0.032634   | 0.032634   |   0.0 |  0.38
Comm    | 0.080556   | 0.080556   | 0.080556   |   0.0 |  0.94
Output  | 5.4836e-05 | 5.4836e-05 | 5.4836e-05 |   0.0 |  0.00
Modify  | 0.35997    | 0.35997    | 0.35997    |   0.0 |  4.22
Other   |            | 0.06103    |            |       |  0.72

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5787 ave 5787 max 5787 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:  254870 ave 254870 max 254870 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 254870
Ave neighs/atom = 63.7175
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 = 293.225941668376, Press = -1.02523164688721
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   -7838.7501   -7838.7501   -7991.5359   -7991.5359     295.5744     295.5744    121271.04    121271.04   -210.50373   -210.50373 
   12000   -7839.3789   -7839.3789   -7989.9076   -7989.9076    291.20802    291.20802    121160.23    121160.23    338.71891    338.71891 
Loop time of 10.0412 on 1 procs for 1000 steps with 4000 atoms

Performance: 8.605 ns/day, 2.789 hours/ns, 99.589 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    | 9.5197     | 9.5197     | 9.5197     |   0.0 | 94.81
Neigh   | 0.07334    | 0.07334    | 0.07334    |   0.0 |  0.73
Comm    | 0.041593   | 0.041593   | 0.041593   |   0.0 |  0.41
Output  | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 |   0.0 |  0.00
Modify  | 0.34634    | 0.34634    | 0.34634    |   0.0 |  3.45
Other   |            | 0.06021    |            |       |  0.60

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:  254768 ave 254768 max 254768 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 254768
Ave neighs/atom = 63.692
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 = 293.215721793521, Press = -0.885527948637231
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   -7839.3789   -7839.3789   -7989.9076   -7989.9076    291.20802    291.20802    121160.23    121160.23    338.71891    338.71891 
   13000   -7840.8718   -7840.8718   -7990.8541   -7990.8541    290.15097    290.15097    121206.72    121206.72    119.92419    119.92419 
Loop time of 9.47078 on 1 procs for 1000 steps with 4000 atoms

Performance: 9.123 ns/day, 2.631 hours/ns, 105.588 timesteps/s
52.4% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 8.9912     | 8.9912     | 8.9912     |   0.0 | 94.94
Neigh   | 0.05124    | 0.05124    | 0.05124    |   0.0 |  0.54
Comm    | 0.060994   | 0.060994   | 0.060994   |   0.0 |  0.64
Output  | 3.4809e-05 | 3.4809e-05 | 3.4809e-05 |   0.0 |  0.00
Modify  | 0.34718    | 0.34718    | 0.34718    |   0.0 |  3.67
Other   |            | 0.02009    |            |       |  0.21

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5807 ave 5807 max 5807 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:  254846 ave 254846 max 254846 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 254846
Ave neighs/atom = 63.7115
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 = 293.20268266593, Press = -2.70921769378925
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   -7840.8718   -7840.8718   -7990.8541   -7990.8541    290.15097    290.15097    121206.72    121206.72    119.92419    119.92419 
   14000   -7844.0072   -7844.0072   -7994.9835   -7994.9835    292.07397    292.07397    121243.18    121243.18   -237.78965   -237.78965 
Loop time of 9.96908 on 1 procs for 1000 steps with 4000 atoms

Performance: 8.667 ns/day, 2.769 hours/ns, 100.310 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    | 9.4638     | 9.4638     | 9.4638     |   0.0 | 94.93
Neigh   | 0.079836   | 0.079836   | 0.079836   |   0.0 |  0.80
Comm    | 0.1013     | 0.1013     | 0.1013     |   0.0 |  1.02
Output  | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 |   0.0 |  0.00
Modify  | 0.30421    | 0.30421    | 0.30421    |   0.0 |  3.05
Other   |            | 0.0199     |            |       |  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:  254302 ave 254302 max 254302 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 254302
Ave neighs/atom = 63.5755
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 = 293.141820831022, Press = -3.15890904151782
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   -7844.0072   -7844.0072   -7994.9835   -7994.9835    292.07397    292.07397    121243.18    121243.18   -237.78965   -237.78965 
   15000   -7843.4609   -7843.4609   -7993.2803   -7993.2803    289.83584    289.83584    121323.78    121323.78   -654.27156   -654.27156 
Loop time of 9.55082 on 1 procs for 1000 steps with 4000 atoms

Performance: 9.046 ns/day, 2.653 hours/ns, 104.703 timesteps/s
52.1% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 9.0846     | 9.0846     | 9.0846     |   0.0 | 95.12
Neigh   | 0.050802   | 0.050802   | 0.050802   |   0.0 |  0.53
Comm    | 0.080722   | 0.080722   | 0.080722   |   0.0 |  0.85
Output  | 3.4809e-05 | 3.4809e-05 | 3.4809e-05 |   0.0 |  0.00
Modify  | 0.2947     | 0.2947     | 0.2947     |   0.0 |  3.09
Other   |            | 0.03999    |            |       |  0.42

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5810 ave 5810 max 5810 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:  254412 ave 254412 max 254412 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 254412
Ave neighs/atom = 63.603
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 = 293.212756597183, Press = -2.45760847124768
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   -7843.4609   -7843.4609   -7993.2803   -7993.2803    289.83584    289.83584    121323.78    121323.78   -654.27156   -654.27156 
   16000   -7840.0536   -7840.0536   -7991.8135   -7991.8135    293.58988    293.58988    121347.18    121347.18   -731.58685   -731.58685 
Loop time of 9.78261 on 1 procs for 1000 steps with 4000 atoms

Performance: 8.832 ns/day, 2.717 hours/ns, 102.222 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    | 9.2173     | 9.2173     | 9.2173     |   0.0 | 94.22
Neigh   | 0.091647   | 0.091647   | 0.091647   |   0.0 |  0.94
Comm    | 0.060556   | 0.060556   | 0.060556   |   0.0 |  0.62
Output  | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 |   0.0 |  0.00
Modify  | 0.36328    | 0.36328    | 0.36328    |   0.0 |  3.71
Other   |            | 0.04983    |            |       |  0.51

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5794 ave 5794 max 5794 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:  254882 ave 254882 max 254882 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 254882
Ave neighs/atom = 63.7205
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 = 293.183243855337, Press = -0.791154330787288
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   -7840.0536   -7840.0536   -7991.8135   -7991.8135    293.58988    293.58988    121347.18    121347.18   -731.58685   -731.58685 
   17000   -7835.7638   -7835.7638   -7991.7553   -7991.7553    301.77618    301.77618    121291.08    121291.08   -281.11504   -281.11504 
Loop time of 9.94729 on 1 procs for 1000 steps with 4000 atoms

Performance: 8.686 ns/day, 2.763 hours/ns, 100.530 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    | 9.4326     | 9.4326     | 9.4326     |   0.0 | 94.83
Neigh   | 0.069832   | 0.069832   | 0.069832   |   0.0 |  0.70
Comm    | 0.061127   | 0.061127   | 0.061127   |   0.0 |  0.61
Output  | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 |   0.0 |  0.00
Modify  | 0.36399    | 0.36399    | 0.36399    |   0.0 |  3.66
Other   |            | 0.01973    |            |       |  0.20

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5811 ave 5811 max 5811 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:  254434 ave 254434 max 254434 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 254434
Ave neighs/atom = 63.6085
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_T293.15.out"  else  "print 'not_converged'  file output/vol_T293.15.out"
print '${V}'  file output/vol_T293.15.out
121214.325568996

print "LAMMPS calculation completed"
LAMMPS calculation completed
quit 0