# 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 5.079688191413879*${_u_distance}
variable latticeconst_converted equal 5.079688191413879*1
lattice       bcc  ${latticeconst_converted}
lattice       bcc  5.07968819141388
Lattice spacing in x,y,z = 5.07969 5.07969 5.07969
region        simbox  block 0 10 0 10 0 10 units lattice
create_box    1 simbox
Created orthogonal box = (0 0 0) to (50.7969 50.7969 50.7969)
  1 by 1 by 1 MPI processor grid
create_atoms  1 box
Created 2000 atoms
  create_atoms CPU = 0.000462055 secs

variable mass_converted equal 137.327*${_u_mass}
variable mass_converted equal 137.327*1

kim_interactions Ba
#=== BEGIN kim_interactions ==================================
pair_style kim Morse_Shifted_GirifalcoWeizer_1959LowCutoff_Ba__MO_143487634619_004
pair_coeff * * Ba 
#=== END kim_interactions ====================================


mass          1 ${mass_converted}
mass          1 137.327

# initial volume
variable      v equal vol        # assign formula
variable      V0 equal ${v}    # evaluate initial value
variable      V0 equal 131072.373510382    
variable      V0_metal equal ${V0}/(${_u_distance}*${_u_distance}*${_u_distance})
variable      V0_metal equal 131072.373510382/(${_u_distance}*${_u_distance}*${_u_distance})
variable      V0_metal equal 131072.373510382/(1*${_u_distance}*${_u_distance})
variable      V0_metal equal 131072.373510382/(1*1*${_u_distance})
variable      V0_metal equal 131072.373510382/(1*1*1)
variable      V0_metal_times1000 equal ${V0_metal}*1000
variable      V0_metal_times1000 equal 131072.373510382*1000

print "Initial system volume: ${V0_metal} Angstroms^3"
Initial system volume: 131072.373510382 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 = 15.4338
  ghost atom cutoff = 15.4338
  binsize = 7.7169, bins = 7 7 7
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 15.4338
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 5.424 | 5.424 | 5.424 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
       0   -3163.5694   -3163.5694   -3234.1489   -3234.1489       273.15       273.15    131072.37    131072.37     575.1596     575.1596 
    1000   -3080.2517   -3080.2517   -3152.2648   -3152.2648    278.69791    278.69791    134874.18    134874.18    41.857578    41.857578 
Loop time of 22.8439 on 1 procs for 1000 steps with 2000 atoms

Performance: 3.782 ns/day, 6.346 hours/ns, 43.775 timesteps/s
67.6% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 22.476     | 22.476     | 22.476     |   0.0 | 98.39
Neigh   | 0.08668    | 0.08668    | 0.08668    |   0.0 |  0.38
Comm    | 0.092363   | 0.092363   | 0.092363   |   0.0 |  0.40
Output  | 4.6015e-05 | 4.6015e-05 | 4.6015e-05 |   0.0 |  0.00
Modify  | 0.16024    | 0.16024    | 0.16024    |   0.0 |  0.70
Other   |            | 0.02905    |            |       |  0.13

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    6302 ave 6302 max 6302 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:  468636 ave 468636 max 468636 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 468636
Ave neighs/atom = 234.318
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) = 5.424 | 5.424 | 5.424 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    1000   -3080.2517   -3080.2517   -3152.2648   -3152.2648    278.69791    278.69791    134874.18    134874.18    41.857578    41.857578 
    2000    -3088.521    -3088.521   -3159.3533   -3159.3533    274.12847    274.12847    135026.52    135026.52   -200.47827   -200.47827 
Loop time of 19.5031 on 1 procs for 1000 steps with 2000 atoms

Performance: 4.430 ns/day, 5.418 hours/ns, 51.274 timesteps/s
76.4% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 19.14      | 19.14      | 19.14      |   0.0 | 98.14
Neigh   | 0.081265   | 0.081265   | 0.081265   |   0.0 |  0.42
Comm    | 0.053236   | 0.053236   | 0.053236   |   0.0 |  0.27
Output  | 4.3154e-05 | 4.3154e-05 | 4.3154e-05 |   0.0 |  0.00
Modify  | 0.19984    | 0.19984    | 0.19984    |   0.0 |  1.02
Other   |            | 0.02878    |            |       |  0.15

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    6376 ave 6376 max 6376 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:  471734 ave 471734 max 471734 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 471734
Ave neighs/atom = 235.867
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) = 5.424 | 5.424 | 5.424 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    2000    -3088.521    -3088.521   -3159.3533   -3159.3533    274.12847    274.12847    135026.52    135026.52   -200.47827   -200.47827 
    3000   -3089.1595   -3089.1595   -3159.7385   -3159.7385    273.14774    273.14774    134382.86    134382.86    184.57032    184.57032 
Loop time of 19.1578 on 1 procs for 1000 steps with 2000 atoms

Performance: 4.510 ns/day, 5.322 hours/ns, 52.198 timesteps/s
77.5% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 18.785     | 18.785     | 18.785     |   0.0 | 98.05
Neigh   | 0.15114    | 0.15114    | 0.15114    |   0.0 |  0.79
Comm    | 0.052621   | 0.052621   | 0.052621   |   0.0 |  0.27
Output  | 5.1975e-05 | 5.1975e-05 | 5.1975e-05 |   0.0 |  0.00
Modify  | 0.1536     | 0.1536     | 0.1536     |   0.0 |  0.80
Other   |            | 0.01561    |            |       |  0.08

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    6328 ave 6328 max 6328 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:  470920 ave 470920 max 470920 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 470920
Ave neighs/atom = 235.46
Neighbor list builds = 5
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 0, Press = 0
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.424 | 5.424 | 5.424 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    3000   -3089.1595   -3089.1595   -3159.7385   -3159.7385    273.14774    273.14774    134382.86    134382.86    184.57032    184.57032 
    4000   -3087.8363   -3087.8363   -3160.0795   -3160.0795    279.58854    279.58854    134801.32    134801.32   -71.361232   -71.361232 
Loop time of 23.8075 on 1 procs for 1000 steps with 2000 atoms

Performance: 3.629 ns/day, 6.613 hours/ns, 42.004 timesteps/s
64.4% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 23.366     | 23.366     | 23.366     |   0.0 | 98.14
Neigh   | 0.18601    | 0.18601    | 0.18601    |   0.0 |  0.78
Comm    | 0.086455   | 0.086455   | 0.086455   |   0.0 |  0.36
Output  | 8.5115e-05 | 8.5115e-05 | 8.5115e-05 |   0.0 |  0.00
Modify  | 0.15348    | 0.15348    | 0.15348    |   0.0 |  0.64
Other   |            | 0.01583    |            |       |  0.07

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    6348 ave 6348 max 6348 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:  469124 ave 469124 max 469124 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 469124
Ave neighs/atom = 234.562
Neighbor list builds = 5
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 0, Press = 0
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.424 | 5.424 | 5.424 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    4000   -3087.8363   -3087.8363   -3160.0795   -3160.0795    279.58854    279.58854    134801.32    134801.32   -71.361232   -71.361232 
    5000   -3088.6382   -3088.6382   -3160.6049   -3160.6049    278.51851    278.51851    134680.48    134680.48   -21.900874   -21.900874 
Loop time of 19.8986 on 1 procs for 1000 steps with 2000 atoms

Performance: 4.342 ns/day, 5.527 hours/ns, 50.255 timesteps/s
76.3% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 19.532     | 19.532     | 19.532     |   0.0 | 98.16
Neigh   | 0.10588    | 0.10588    | 0.10588    |   0.0 |  0.53
Comm    | 0.066876   | 0.066876   | 0.066876   |   0.0 |  0.34
Output  | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 |   0.0 |  0.00
Modify  | 0.16502    | 0.16502    | 0.16502    |   0.0 |  0.83
Other   |            | 0.02873    |            |       |  0.14

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    6313 ave 6313 max 6313 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:  470870 ave 470870 max 470870 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 470870
Ave neighs/atom = 235.435
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 = 279.043660394161, Press = -73.1185644103005
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.424 | 5.424 | 5.424 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    5000   -3088.6382   -3088.6382   -3160.6049   -3160.6049    278.51851    278.51851    134680.48    134680.48   -21.900874   -21.900874 
    6000   -3088.7793   -3088.7793   -3160.8316   -3160.8316    278.84968    278.84968    134439.43    134439.43    111.74469    111.74469 
Loop time of 19.2529 on 1 procs for 1000 steps with 2000 atoms

Performance: 4.488 ns/day, 5.348 hours/ns, 51.940 timesteps/s
78.3% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 18.951     | 18.951     | 18.951     |   0.0 | 98.43
Neigh   | 0.082177   | 0.082177   | 0.082177   |   0.0 |  0.43
Comm    | 0.053022   | 0.053022   | 0.053022   |   0.0 |  0.28
Output  | 3.6955e-05 | 3.6955e-05 | 3.6955e-05 |   0.0 |  0.00
Modify  | 0.12505    | 0.12505    | 0.12505    |   0.0 |  0.65
Other   |            | 0.0416     |            |       |  0.22

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    6327 ave 6327 max 6327 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:  472538 ave 472538 max 472538 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 472538
Ave neighs/atom = 236.269
Neighbor list builds = 4
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 273.38724674189, Press = -1.31843371383007
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.424 | 5.424 | 5.424 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    6000   -3088.7793   -3088.7793   -3160.8316   -3160.8316    278.84968    278.84968    134439.43    134439.43    111.74469    111.74469 
    7000   -3089.2628   -3089.2628   -3161.0397   -3161.0397    277.78397    277.78397    134753.51    134753.51   -68.108327   -68.108327 
Loop time of 21.2832 on 1 procs for 1000 steps with 2000 atoms

Performance: 4.060 ns/day, 5.912 hours/ns, 46.985 timesteps/s
71.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 20.892     | 20.892     | 20.892     |   0.0 | 98.16
Neigh   | 0.088449   | 0.088449   | 0.088449   |   0.0 |  0.42
Comm    | 0.071336   | 0.071336   | 0.071336   |   0.0 |  0.34
Output  | 3.2187e-05 | 3.2187e-05 | 3.2187e-05 |   0.0 |  0.00
Modify  | 0.2158     | 0.2158     | 0.2158     |   0.0 |  1.01
Other   |            | 0.01586    |            |       |  0.07

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    6364 ave 6364 max 6364 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:  472270 ave 472270 max 472270 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 472270
Ave neighs/atom = 236.135
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 = 272.942709162319, Press = 3.21783845176777
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.424 | 5.424 | 5.424 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    7000   -3089.2628   -3089.2628   -3161.0397   -3161.0397    277.78397    277.78397    134753.51    134753.51   -68.108327   -68.108327 
    8000   -3091.2979   -3091.2979   -3161.1109   -3161.1109    270.18336    270.18336    134889.84    134889.84   -166.02092   -166.02092 
Loop time of 22.3095 on 1 procs for 1000 steps with 2000 atoms

Performance: 3.873 ns/day, 6.197 hours/ns, 44.824 timesteps/s
67.3% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 21.984     | 21.984     | 21.984     |   0.0 | 98.54
Neigh   | 0.082507   | 0.082507   | 0.082507   |   0.0 |  0.37
Comm    | 0.053897   | 0.053897   | 0.053897   |   0.0 |  0.24
Output  | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 |   0.0 |  0.00
Modify  | 0.17384    | 0.17384    | 0.17384    |   0.0 |  0.78
Other   |            | 0.0157     |            |       |  0.07

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    6371 ave 6371 max 6371 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:  472418 ave 472418 max 472418 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 472418
Ave neighs/atom = 236.209
Neighbor list builds = 4
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 273.614526925848, Press = -4.23563298918826
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.424 | 5.424 | 5.424 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    8000   -3091.2979   -3091.2979   -3161.1109   -3161.1109    270.18336    270.18336    134889.84    134889.84   -166.02092   -166.02092 
    9000   -3092.0755   -3092.0755   -3162.6479   -3162.6479    273.12245    273.12245    134143.39    134143.39    256.43837    256.43837 
Loop time of 20.3352 on 1 procs for 1000 steps with 2000 atoms

Performance: 4.249 ns/day, 5.649 hours/ns, 49.176 timesteps/s
74.8% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 20         | 20         | 20         |   0.0 | 98.35
Neigh   | 0.090436   | 0.090436   | 0.090436   |   0.0 |  0.44
Comm    | 0.081924   | 0.081924   | 0.081924   |   0.0 |  0.40
Output  | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 |   0.0 |  0.00
Modify  | 0.14653    | 0.14653    | 0.14653    |   0.0 |  0.72
Other   |            | 0.01583    |            |       |  0.08

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    6301 ave 6301 max 6301 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:  468896 ave 468896 max 468896 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 468896
Ave neighs/atom = 234.448
Neighbor list builds = 4
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 273.563379545129, Press = -0.912051788326466
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.424 | 5.424 | 5.424 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    9000   -3092.0755   -3092.0755   -3162.6479   -3162.6479    273.12245    273.12245    134143.39    134143.39    256.43837    256.43837 
   10000   -3089.5448   -3089.5448   -3160.2293   -3160.2293    273.55599    273.55599    134821.54    134821.54   -121.28364   -121.28364 
Loop time of 20.5475 on 1 procs for 1000 steps with 2000 atoms

Performance: 4.205 ns/day, 5.708 hours/ns, 48.668 timesteps/s
74.3% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 20.202     | 20.202     | 20.202     |   0.0 | 98.32
Neigh   | 0.11547    | 0.11547    | 0.11547    |   0.0 |  0.56
Comm    | 0.053945   | 0.053945   | 0.053945   |   0.0 |  0.26
Output  | 7.0095e-05 | 7.0095e-05 | 7.0095e-05 |   0.0 |  0.00
Modify  | 0.16044    | 0.16044    | 0.16044    |   0.0 |  0.78
Other   |            | 0.01583    |            |       |  0.08

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    6361 ave 6361 max 6361 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:  470850 ave 470850 max 470850 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 470850
Ave neighs/atom = 235.425
Neighbor list builds = 4
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 273.49609745084, Press = 0.594937992289214
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.424 | 5.424 | 5.424 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   10000   -3089.5448   -3089.5448   -3160.2293   -3160.2293    273.55599    273.55599    134821.54    134821.54   -121.28364   -121.28364 
   11000   -3089.8852   -3089.8852   -3160.8714   -3160.8714    274.72381    274.72381    134659.45    134659.45   -28.732982   -28.732982 
Loop time of 19.4437 on 1 procs for 1000 steps with 2000 atoms

Performance: 4.444 ns/day, 5.401 hours/ns, 51.430 timesteps/s
77.6% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 19.084     | 19.084     | 19.084     |   0.0 | 98.15
Neigh   | 0.13278    | 0.13278    | 0.13278    |   0.0 |  0.68
Comm    | 0.066954   | 0.066954   | 0.066954   |   0.0 |  0.34
Output  | 3.8147e-05 | 3.8147e-05 | 3.8147e-05 |   0.0 |  0.00
Modify  | 0.14451    | 0.14451    | 0.14451    |   0.0 |  0.74
Other   |            | 0.01573    |            |       |  0.08

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    6426 ave 6426 max 6426 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:  472320 ave 472320 max 472320 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 472320
Ave neighs/atom = 236.16
Neighbor list builds = 4
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 273.351353396909, Press = -1.19210099488415
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.424 | 5.424 | 5.424 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   11000   -3089.8852   -3089.8852   -3160.8714   -3160.8714    274.72381    274.72381    134659.45    134659.45   -28.732982   -28.732982 
   12000   -3089.4591   -3089.4591   -3160.2587   -3160.2587    274.00164    274.00164    134500.21    134500.21    81.443294    81.443294 
Loop time of 18.8666 on 1 procs for 1000 steps with 2000 atoms

Performance: 4.580 ns/day, 5.241 hours/ns, 53.004 timesteps/s
80.1% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 18.537     | 18.537     | 18.537     |   0.0 | 98.25
Neigh   | 0.084007   | 0.084007   | 0.084007   |   0.0 |  0.45
Comm    | 0.066692   | 0.066692   | 0.066692   |   0.0 |  0.35
Output  | 3.9101e-05 | 3.9101e-05 | 3.9101e-05 |   0.0 |  0.00
Modify  | 0.1628     | 0.1628     | 0.1628     |   0.0 |  0.86
Other   |            | 0.01645    |            |       |  0.09

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    6302 ave 6302 max 6302 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:  471252 ave 471252 max 471252 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 471252
Ave neighs/atom = 235.626
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"
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
134612.636875612

print "LAMMPS calculation completed"
LAMMPS calculation completed
quit 0