# 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 4.9497474655508995*${_u_distance}
variable latticeconst_converted equal 4.9497474655508995*1
lattice       fcc  ${latticeconst_converted}
lattice       fcc  4.9497474655509
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 = 0.003 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_EtesamiBaskesLaradji_2018_PbSn__MO_162736908871_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 121268.812771005    
variable      V0_metal equal ${V0}/(${_u_distance}*${_u_distance}*${_u_distance})
variable      V0_metal equal 121268.812771005/(${_u_distance}*${_u_distance}*${_u_distance})
variable      V0_metal equal 121268.812771005/(1*${_u_distance}*${_u_distance})
variable      V0_metal equal 121268.812771005/(1*1*${_u_distance})
variable      V0_metal equal 121268.812771005/(1*1*1)
variable      V0_metal_times1000 equal ${V0_metal}*1000
variable      V0_metal_times1000 equal 121268.812771005*1000

print "Initial system volume: ${V0_metal} Angstroms^3"
Initial system volume: 121268.812771005 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 = 7.5
  ghost atom cutoff = 7.5
  binsize = 3.75, bins = 14 14 14
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 7.5
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.236 | 4.236 | 4.236 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    1243.6194    1243.6194 
    1000   -7861.6884   -7861.6884   -8001.2988   -8001.2988    270.08584    270.08584    124424.07    124424.07   -69.222464   -69.222464 
Loop time of 113.764 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.759 ns/day, 31.601 hours/ns, 8.790 timesteps/s
48.5% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 113.26     | 113.26     | 113.26     |   0.0 | 99.56
Neigh   | 0.033387   | 0.033387   | 0.033387   |   0.0 |  0.03
Comm    | 0.073381   | 0.073381   | 0.073381   |   0.0 |  0.06
Output  | 4.34e-05   | 4.34e-05   | 4.34e-05   |   0.0 |  0.00
Modify  | 0.38032    | 0.38032    | 0.38032    |   0.0 |  0.33
Other   |            | 0.01857    |            |       |  0.02

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        4951.00 ave        4951 max        4951 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:      218394.0 ave      218394 max      218394 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 218394
Ave neighs/atom = 54.598500
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) = 4.236 | 4.236 | 4.236 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    1000   -7861.6884   -7861.6884   -8001.2988   -8001.2988    270.08584    270.08584    124424.07    124424.07   -69.222464   -69.222464 
    2000   -7872.7643   -7872.7643   -8008.2327   -8008.2327    262.07269    262.07269    124325.98    124325.98   -253.49619   -253.49619 
Loop time of 117.116 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.738 ns/day, 32.532 hours/ns, 8.539 timesteps/s
47.5% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 116.64     | 116.64     | 116.64     |   0.0 | 99.60
Neigh   | 0.0572     | 0.0572     | 0.0572     |   0.0 |  0.05
Comm    | 0.084643   | 0.084643   | 0.084643   |   0.0 |  0.07
Output  | 5.02e-05   | 5.02e-05   | 5.02e-05   |   0.0 |  0.00
Modify  | 0.27862    | 0.27862    | 0.27862    |   0.0 |  0.24
Other   |            | 0.05246    |            |       |  0.04

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        4863.00 ave        4863 max        4863 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:      218104.0 ave      218104 max      218104 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 218104
Ave neighs/atom = 54.526000
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) = 4.236 | 4.236 | 4.236 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    2000   -7872.7643   -7872.7643   -8008.2327   -8008.2327    262.07269    262.07269    124325.98    124325.98   -253.49619   -253.49619 
    3000   -7869.1601   -7869.1601   -8009.5603   -8009.5603    271.61381    271.61381    124199.29    124199.29    57.589478    57.589478 
Loop time of 113.675 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.760 ns/day, 31.576 hours/ns, 8.797 timesteps/s
49.2% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 113.08     | 113.08     | 113.08     |   0.0 | 99.48
Neigh   | 0.071      | 0.071      | 0.071      |   0.0 |  0.06
Comm    | 0.076456   | 0.076456   | 0.076456   |   0.0 |  0.07
Output  | 4.96e-05   | 4.96e-05   | 4.96e-05   |   0.0 |  0.00
Modify  | 0.38812    | 0.38812    | 0.38812    |   0.0 |  0.34
Other   |            | 0.05802    |            |       |  0.05

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        4848.00 ave        4848 max        4848 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:      217790.0 ave      217790 max      217790 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 217790
Ave neighs/atom = 54.447500
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) = 4.236 | 4.236 | 4.236 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    3000   -7869.1601   -7869.1601   -8009.5603   -8009.5603    271.61381    271.61381    124199.29    124199.29    57.589478    57.589478 
    4000   -7872.3595   -7872.3595   -8014.6777   -8014.6777    275.32427    275.32427     124092.7     124092.7    218.50456    218.50456 
Loop time of 118.553 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.729 ns/day, 32.931 hours/ns, 8.435 timesteps/s
47.2% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 118.05     | 118.05     | 118.05     |   0.0 | 99.57
Neigh   | 0.064021   | 0.064021   | 0.064021   |   0.0 |  0.05
Comm    | 0.033976   | 0.033976   | 0.033976   |   0.0 |  0.03
Output  | 4.93e-05   | 4.93e-05   | 4.93e-05   |   0.0 |  0.00
Modify  | 0.36651    | 0.36651    | 0.36651    |   0.0 |  0.31
Other   |            | 0.04072    |            |       |  0.03

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        4899.00 ave        4899 max        4899 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:      218042.0 ave      218042 max      218042 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 218042
Ave neighs/atom = 54.510500
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) = 4.236 | 4.236 | 4.236 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    4000   -7872.3595   -7872.3595   -8014.6777   -8014.6777    275.32427    275.32427     124092.7     124092.7    218.50456    218.50456 
    5000   -7867.1723   -7867.1723    -8008.468    -8008.468    273.34612    273.34612    124376.08    124376.08   -401.53062   -401.53062 
Loop time of 117.458 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.736 ns/day, 32.627 hours/ns, 8.514 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    | 116.93     | 116.93     | 116.93     |   0.0 | 99.55
Neigh   | 0.025428   | 0.025428   | 0.025428   |   0.0 |  0.02
Comm    | 0.10002    | 0.10002    | 0.10002    |   0.0 |  0.09
Output  | 3.5e-05    | 3.5e-05    | 3.5e-05    |   0.0 |  0.00
Modify  | 0.36917    | 0.36917    | 0.36917    |   0.0 |  0.31
Other   |            | 0.03667    |            |       |  0.03

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        4794.00 ave        4794 max        4794 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:      218344.0 ave      218344 max      218344 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 218344
Ave neighs/atom = 54.586000
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 = 271.852616786076, Press = -83.7080585216004
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.236 | 4.236 | 4.236 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    5000   -7867.1723   -7867.1723    -8008.468    -8008.468    273.34612    273.34612    124376.08    124376.08   -401.53062   -401.53062 
    6000   -7869.2897   -7869.2897   -8010.8563   -8010.8563    273.87015    273.87015    124160.59    124160.59    298.52368    298.52368 
Loop time of 113.931 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.758 ns/day, 31.648 hours/ns, 8.777 timesteps/s
49.4% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 113.55     | 113.55     | 113.55     |   0.0 | 99.67
Neigh   | 0.066219   | 0.066219   | 0.066219   |   0.0 |  0.06
Comm    | 0.033682   | 0.033682   | 0.033682   |   0.0 |  0.03
Output  | 3.75e-05   | 3.75e-05   | 3.75e-05   |   0.0 |  0.00
Modify  | 0.26188    | 0.26188    | 0.26188    |   0.0 |  0.23
Other   |            | 0.01781    |            |       |  0.02

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        4900.00 ave        4900 max        4900 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:      217926.0 ave      217926 max      217926 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 217926
Ave neighs/atom = 54.481500
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 = 273.5587514178, Press = -7.80707379362285
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.236 | 4.236 | 4.236 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    6000   -7869.2897   -7869.2897   -8010.8563   -8010.8563    273.87015    273.87015    124160.59    124160.59    298.52368    298.52368 
    7000   -7871.0015   -7871.0015   -8012.7374   -8012.7374    274.19767    274.19767    124252.99    124252.99   -234.25967   -234.25967 
Loop time of 107.064 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.807 ns/day, 29.740 hours/ns, 9.340 timesteps/s
52.6% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 106.43     | 106.43     | 106.43     |   0.0 | 99.41
Neigh   | 0.04611    | 0.04611    | 0.04611    |   0.0 |  0.04
Comm    | 0.14856    | 0.14856    | 0.14856    |   0.0 |  0.14
Output  | 3.72e-05   | 3.72e-05   | 3.72e-05   |   0.0 |  0.00
Modify  | 0.42314    | 0.42314    | 0.42314    |   0.0 |  0.40
Other   |            | 0.01805    |            |       |  0.02

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        4852.00 ave        4852 max        4852 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:      218064.0 ave      218064 max      218064 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 218064
Ave neighs/atom = 54.516000
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 = 273.427927455317, Press = 6.7845716122316
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.236 | 4.236 | 4.236 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    7000   -7871.0015   -7871.0015   -8012.7374   -8012.7374    274.19767    274.19767    124252.99    124252.99   -234.25967   -234.25967 
    8000   -7873.0846   -7873.0846   -8013.2948   -8013.2948    271.24626    271.24626    124195.24    124195.24   -68.851137   -68.851137 
Loop time of 113.465 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.761 ns/day, 31.518 hours/ns, 8.813 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    | 112.95     | 112.95     | 112.95     |   0.0 | 99.54
Neigh   | 0.048234   | 0.048234   | 0.048234   |   0.0 |  0.04
Comm    | 0.07401    | 0.07401    | 0.07401    |   0.0 |  0.07
Output  | 3.68e-05   | 3.68e-05   | 3.68e-05   |   0.0 |  0.00
Modify  | 0.37351    | 0.37351    | 0.37351    |   0.0 |  0.33
Other   |            | 0.0222     |            |       |  0.02

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        4884.00 ave        4884 max        4884 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:      218064.0 ave      218064 max      218064 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 218064
Ave neighs/atom = 54.516000
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 = 273.363030056223, Press = -7.28104001330665
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.236 | 4.236 | 4.236 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    8000   -7873.0846   -7873.0846   -8013.2948   -8013.2948    271.24626    271.24626    124195.24    124195.24   -68.851137   -68.851137 
    9000   -7864.0736   -7864.0736   -8009.0555   -8009.0555    280.47721    280.47721    124221.43    124221.43    204.31265    204.31265 
Loop time of 109.752 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.787 ns/day, 30.487 hours/ns, 9.111 timesteps/s
51.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 109.39     | 109.39     | 109.39     |   0.0 | 99.67
Neigh   | 0.025674   | 0.025674   | 0.025674   |   0.0 |  0.02
Comm    | 0.073566   | 0.073566   | 0.073566   |   0.0 |  0.07
Output  | 3.74e-05   | 3.74e-05   | 3.74e-05   |   0.0 |  0.00
Modify  | 0.24174    | 0.24174    | 0.24174    |   0.0 |  0.22
Other   |            | 0.01771    |            |       |  0.02

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        4814.00 ave        4814 max        4814 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:      217974.0 ave      217974 max      217974 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 217974
Ave neighs/atom = 54.493500
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 = 273.447088626403, Press = 1.61295615719124
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.236 | 4.236 | 4.236 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    9000   -7864.0736   -7864.0736   -8009.0555   -8009.0555    280.47721    280.47721    124221.43    124221.43    204.31265    204.31265 
   10000    -7873.705    -7873.705   -8011.8537   -8011.8537    267.25815    267.25815    124243.14    124243.14   -164.99998   -164.99998 
Loop time of 109.191 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.791 ns/day, 30.331 hours/ns, 9.158 timesteps/s
51.3% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 108.73     | 108.73     | 108.73     |   0.0 | 99.58
Neigh   | 0.077807   | 0.077807   | 0.077807   |   0.0 |  0.07
Comm    | 0.054491   | 0.054491   | 0.054491   |   0.0 |  0.05
Output  | 3.64e-05   | 3.64e-05   | 3.64e-05   |   0.0 |  0.00
Modify  | 0.31181    | 0.31181    | 0.31181    |   0.0 |  0.29
Other   |            | 0.018      |            |       |  0.02

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        4935.00 ave        4935 max        4935 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:      218042.0 ave      218042 max      218042 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 218042
Ave neighs/atom = 54.510500
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 = 273.449681861622, Press = -2.9310774259428
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.236 | 4.236 | 4.236 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   10000    -7873.705    -7873.705   -8011.8537   -8011.8537    267.25815    267.25815    124243.14    124243.14   -164.99998   -164.99998 
   11000   -7874.8637   -7874.8637    -8014.053    -8014.053    269.27109    269.27109    124050.94    124050.94    469.26875    469.26875 
Loop time of 108.751 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.794 ns/day, 30.208 hours/ns, 9.195 timesteps/s
51.5% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 108.23     | 108.23     | 108.23     |   0.0 | 99.52
Neigh   | 0.084804   | 0.084804   | 0.084804   |   0.0 |  0.08
Comm    | 0.054054   | 0.054054   | 0.054054   |   0.0 |  0.05
Output  | 3.53e-05   | 3.53e-05   | 3.53e-05   |   0.0 |  0.00
Modify  | 0.32274    | 0.32274    | 0.32274    |   0.0 |  0.30
Other   |            | 0.05788    |            |       |  0.05

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        4857.00 ave        4857 max        4857 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:      217768.0 ave      217768 max      217768 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 217768
Ave neighs/atom = 54.442000
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 = 273.22113185849, Press = 2.55345881742124
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.236 | 4.236 | 4.236 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   11000   -7874.8637   -7874.8637    -8014.053    -8014.053    269.27109    269.27109    124050.94    124050.94    469.26875    469.26875 
   12000   -7872.8183   -7872.8183   -8011.7373   -8011.7373    268.74821    268.74821    124379.11    124379.11   -620.84124   -620.84124 
Loop time of 109.627 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.788 ns/day, 30.452 hours/ns, 9.122 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    | 109.1      | 109.1      | 109.1      |   0.0 | 99.52
Neigh   | 0.11597    | 0.11597    | 0.11597    |   0.0 |  0.11
Comm    | 0.051181   | 0.051181   | 0.051181   |   0.0 |  0.05
Output  | 2.64e-05   | 2.64e-05   | 2.64e-05   |   0.0 |  0.00
Modify  | 0.28409    | 0.28409    | 0.28409    |   0.0 |  0.26
Other   |            | 0.0782     |            |       |  0.07

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        4807.00 ave        4807 max        4807 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:      217752.0 ave      217752 max      217752 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 217752
Ave neighs/atom = 54.438000
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 = 273.073279241955, Press = -1.28012062972688
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.236 | 4.236 | 4.236 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   12000   -7872.8183   -7872.8183   -8011.7373   -8011.7373    268.74821    268.74821    124379.11    124379.11   -620.84124   -620.84124 
   13000   -7872.3499   -7872.3499   -8011.3104   -8011.3104    268.82833    268.82833    124184.33    124184.33     126.6497     126.6497 
Loop time of 108.654 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.795 ns/day, 30.182 hours/ns, 9.204 timesteps/s
51.3% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 108.13     | 108.13     | 108.13     |   0.0 | 99.52
Neigh   | 0.066822   | 0.066822   | 0.066822   |   0.0 |  0.06
Comm    | 0.053609   | 0.053609   | 0.053609   |   0.0 |  0.05
Output  | 3.65e-05   | 3.65e-05   | 3.65e-05   |   0.0 |  0.00
Modify  | 0.38191    | 0.38191    | 0.38191    |   0.0 |  0.35
Other   |            | 0.01798    |            |       |  0.02

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        4905.00 ave        4905 max        4905 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:      218136.0 ave      218136 max      218136 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 218136
Ave neighs/atom = 54.534000
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
124202.39762522

print "LAMMPS calculation completed"
LAMMPS calculation completed
quit 0