# 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 = 0.000637054 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 253.15*${_u_temperature}
variable temp_converted equal 253.15*1
variable Tdamp_converted equal 0.1*${_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 253.15 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 253.15 ${temp_converted} ${Tdamp_converted}               iso ${press_converted} ${press_converted} ${Pdamp_converted}
fix           ensemble all npt temp 253.15 253.15 ${Tdamp_converted}               iso ${press_converted} ${press_converted} ${Pdamp_converted}
fix           ensemble all npt temp 253.15 253.15 0.1               iso ${press_converted} ${press_converted} ${Pdamp_converted}
fix           ensemble all npt temp 253.15 253.15 0.1               iso 0 ${press_converted} ${Pdamp_converted}
fix           ensemble all npt temp 253.15 253.15 0.1               iso 0 0 ${Pdamp_converted}
fix           ensemble all npt temp 253.15 253.15 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  "253.15 - 0.2"
variable      T_up  equal  "253.15 + 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   -3168.7372   -3168.7372   -3234.1489   -3234.1489       253.15       253.15    131072.37    131072.37    533.04668    533.04668 
    1000    -3091.649    -3091.649    -3158.439    -3158.439     258.4841     258.4841    134879.73    134879.73   -124.91917   -124.91917 
Loop time of 20.5393 on 1 procs for 1000 steps with 2000 atoms

Performance: 4.207 ns/day, 5.705 hours/ns, 48.687 timesteps/s
76.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 20.217     | 20.217     | 20.217     |   0.0 | 98.43
Neigh   | 0.10829    | 0.10829    | 0.10829    |   0.0 |  0.53
Comm    | 0.067942   | 0.067942   | 0.067942   |   0.0 |  0.33
Output  | 5.6028e-05 | 5.6028e-05 | 5.6028e-05 |   0.0 |  0.00
Modify  | 0.12955    | 0.12955    | 0.12955    |   0.0 |  0.63
Other   |            | 0.01601    |            |       |  0.08

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    6345 ave 6345 max 6345 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:  471246 ave 471246 max 471246 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 471246
Ave neighs/atom = 235.623
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    -3091.649    -3091.649    -3158.439    -3158.439     258.4841     258.4841    134879.73    134879.73   -124.91917   -124.91917 
    2000   -3099.0607   -3099.0607   -3164.9895   -3164.9895    255.15129    255.15129    134416.35    134416.35    22.642329    22.642329 
Loop time of 23.9874 on 1 procs for 1000 steps with 2000 atoms

Performance: 3.602 ns/day, 6.663 hours/ns, 41.688 timesteps/s
63.4% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 23.534     | 23.534     | 23.534     |   0.0 | 98.11
Neigh   | 0.15425    | 0.15425    | 0.15425    |   0.0 |  0.64
Comm    | 0.093377   | 0.093377   | 0.093377   |   0.0 |  0.39
Output  | 4.1008e-05 | 4.1008e-05 | 4.1008e-05 |   0.0 |  0.00
Modify  | 0.17717    | 0.17717    | 0.17717    |   0.0 |  0.74
Other   |            | 0.02879    |            |       |  0.12

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    6375 ave 6375 max 6375 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:  473124 ave 473124 max 473124 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 473124
Ave neighs/atom = 236.562
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   -3099.0607   -3099.0607   -3164.9895   -3164.9895    255.15129    255.15129    134416.35    134416.35    22.642329    22.642329 
    3000   -3099.8603   -3099.8603   -3165.1304   -3165.1304    252.60205    252.60205    134387.95    134387.95    32.040642    32.040642 
Loop time of 18.4736 on 1 procs for 1000 steps with 2000 atoms

Performance: 4.677 ns/day, 5.132 hours/ns, 54.131 timesteps/s
81.9% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 18.128     | 18.128     | 18.128     |   0.0 | 98.13
Neigh   | 0.079831   | 0.079831   | 0.079831   |   0.0 |  0.43
Comm    | 0.066229   | 0.066229   | 0.066229   |   0.0 |  0.36
Output  | 4.8161e-05 | 4.8161e-05 | 4.8161e-05 |   0.0 |  0.00
Modify  | 0.18399    | 0.18399    | 0.18399    |   0.0 |  1.00
Other   |            | 0.01565    |            |       |  0.08

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    6358 ave 6358 max 6358 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:  473040 ave 473040 max 473040 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 473040
Ave neighs/atom = 236.52
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 
    3000   -3099.8603   -3099.8603   -3165.1304   -3165.1304    252.60205    252.60205    134387.95    134387.95    32.040642    32.040642 
    4000   -3098.5342   -3098.5342   -3165.5724   -3165.5724    259.44464    259.44464     134506.6     134506.6    -36.26551    -36.26551 
Loop time of 18.7194 on 1 procs for 1000 steps with 2000 atoms

Performance: 4.616 ns/day, 5.200 hours/ns, 53.421 timesteps/s
83.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 18.409     | 18.409     | 18.409     |   0.0 | 98.34
Neigh   | 0.073961   | 0.073961   | 0.073961   |   0.0 |  0.40
Comm    | 0.067374   | 0.067374   | 0.067374   |   0.0 |  0.36
Output  | 4.3869e-05 | 4.3869e-05 | 4.3869e-05 |   0.0 |  0.00
Modify  | 0.15062    | 0.15062    | 0.15062    |   0.0 |  0.80
Other   |            | 0.01883    |            |       |  0.10

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    6365 ave 6365 max 6365 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:  470424 ave 470424 max 470424 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 470424
Ave neighs/atom = 235.212
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 
    4000   -3098.5342   -3098.5342   -3165.5724   -3165.5724    259.44464    259.44464     134506.6     134506.6    -36.26551    -36.26551 
    5000   -3099.3045   -3099.3045   -3166.2213   -3166.2213    258.97488    258.97488    134326.46    134326.46    44.320349    44.320349 
Loop time of 20.6208 on 1 procs for 1000 steps with 2000 atoms

Performance: 4.190 ns/day, 5.728 hours/ns, 48.495 timesteps/s
73.2% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 20.223     | 20.223     | 20.223     |   0.0 | 98.07
Neigh   | 0.10635    | 0.10635    | 0.10635    |   0.0 |  0.52
Comm    | 0.066412   | 0.066412   | 0.066412   |   0.0 |  0.32
Output  | 3.8862e-05 | 3.8862e-05 | 3.8862e-05 |   0.0 |  0.00
Modify  | 0.2092     | 0.2092     | 0.2092     |   0.0 |  1.01
Other   |            | 0.01588    |            |       |  0.08

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    6402 ave 6402 max 6402 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:  475260 ave 475260 max 475260 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 475260
Ave neighs/atom = 237.63
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 = 259.77211396496, Press = 108.158913503551
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   -3099.3045   -3099.3045   -3166.2213   -3166.2213    258.97488    258.97488    134326.46    134326.46    44.320349    44.320349 
    6000   -3099.1586   -3099.1586   -3166.5158   -3166.5158    260.67932    260.67932    134539.54    134539.54   -101.51796   -101.51796 
Loop time of 21.7608 on 1 procs for 1000 steps with 2000 atoms

Performance: 3.970 ns/day, 6.045 hours/ns, 45.954 timesteps/s
70.1% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 21.384     | 21.384     | 21.384     |   0.0 | 98.27
Neigh   | 0.086411   | 0.086411   | 0.086411   |   0.0 |  0.40
Comm    | 0.075222   | 0.075222   | 0.075222   |   0.0 |  0.35
Output  | 4.1008e-05 | 4.1008e-05 | 4.1008e-05 |   0.0 |  0.00
Modify  | 0.18674    | 0.18674    | 0.18674    |   0.0 |  0.86
Other   |            | 0.02878    |            |       |  0.13

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    6345 ave 6345 max 6345 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:  473834 ave 473834 max 473834 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 473834
Ave neighs/atom = 236.917
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 = 253.547963816497, Press = -2.05321341578844
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   -3099.1586   -3099.1586   -3166.5158   -3166.5158    260.67932    260.67932    134539.54    134539.54   -101.51796   -101.51796 
    7000   -3100.4833   -3100.4833   -3167.6122   -3167.6122    259.79565    259.79565    134115.25    134115.25    152.91366    152.91366 
Loop time of 23.5342 on 1 procs for 1000 steps with 2000 atoms

Performance: 3.671 ns/day, 6.537 hours/ns, 42.491 timesteps/s
65.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 23.206     | 23.206     | 23.206     |   0.0 | 98.61
Neigh   | 0.10004    | 0.10004    | 0.10004    |   0.0 |  0.43
Comm    | 0.07318    | 0.07318    | 0.07318    |   0.0 |  0.31
Output  | 3.7909e-05 | 3.7909e-05 | 3.7909e-05 |   0.0 |  0.00
Modify  | 0.13899    | 0.13899    | 0.13899    |   0.0 |  0.59
Other   |            | 0.01594    |            |       |  0.07

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    6490 ave 6490 max 6490 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:  477266 ave 477266 max 477266 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 477266
Ave neighs/atom = 238.633
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 = 252.995917826427, Press = 8.71794991314994
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   -3100.4833   -3100.4833   -3167.6122   -3167.6122    259.79565    259.79565    134115.25    134115.25    152.91366    152.91366 
    8000   -3102.8009   -3102.8009   -3167.0027   -3167.0027    248.46753    248.46753    134650.72    134650.72   -185.85733   -185.85733 
Loop time of 22.8124 on 1 procs for 1000 steps with 2000 atoms

Performance: 3.787 ns/day, 6.337 hours/ns, 43.836 timesteps/s
66.5% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 22.459     | 22.459     | 22.459     |   0.0 | 98.45
Neigh   | 0.086242   | 0.086242   | 0.086242   |   0.0 |  0.38
Comm    | 0.1046     | 0.1046     | 0.1046     |   0.0 |  0.46
Output  | 4.0054e-05 | 4.0054e-05 | 4.0054e-05 |   0.0 |  0.00
Modify  | 0.14706    | 0.14706    | 0.14706    |   0.0 |  0.64
Other   |            | 0.01586    |            |       |  0.07

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    6413 ave 6413 max 6413 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:  477046 ave 477046 max 477046 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 477046
Ave neighs/atom = 238.523
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 = 253.09011799468, Press = -2.50368800563728
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   -3102.8009   -3102.8009   -3167.0027   -3167.0027    248.46753    248.46753    134650.72    134650.72   -185.85733   -185.85733 
    9000   -3102.2449   -3102.2449   -3167.7221   -3167.7221    253.40381    253.40381    134140.27    134140.27    122.21979    122.21979 
Loop time of 18.4847 on 1 procs for 1000 steps with 2000 atoms

Performance: 4.674 ns/day, 5.135 hours/ns, 54.099 timesteps/s
83.6% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 18.163     | 18.163     | 18.163     |   0.0 | 98.26
Neigh   | 0.084592   | 0.084592   | 0.084592   |   0.0 |  0.46
Comm    | 0.05384    | 0.05384    | 0.05384    |   0.0 |  0.29
Output  | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 |   0.0 |  0.00
Modify  | 0.14109    | 0.14109    | 0.14109    |   0.0 |  0.76
Other   |            | 0.04226    |            |       |  0.23

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    6363 ave 6363 max 6363 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:  474978 ave 474978 max 474978 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 474978
Ave neighs/atom = 237.489
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 = 253.299615603184, Press = 2.59209329986333
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   -3102.2449   -3102.2449   -3167.7221   -3167.7221    253.40381    253.40381    134140.27    134140.27    122.21979    122.21979 
   10000   -3100.2101   -3100.2101   -3165.4469   -3165.4469    252.47316    252.47316    134653.33    134653.33   -163.91983   -163.91983 
Loop time of 20.5237 on 1 procs for 1000 steps with 2000 atoms

Performance: 4.210 ns/day, 5.701 hours/ns, 48.724 timesteps/s
74.1% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 20.202     | 20.202     | 20.202     |   0.0 | 98.43
Neigh   | 0.058982   | 0.058982   | 0.058982   |   0.0 |  0.29
Comm    | 0.066644   | 0.066644   | 0.066644   |   0.0 |  0.32
Output  | 6.2943e-05 | 6.2943e-05 | 6.2943e-05 |   0.0 |  0.00
Modify  | 0.18037    | 0.18037    | 0.18037    |   0.0 |  0.88
Other   |            | 0.01575    |            |       |  0.08

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    6420 ave 6420 max 6420 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:  475408 ave 475408 max 475408 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 475408
Ave neighs/atom = 237.704
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 = 253.375684735154, Press = -0.0775800452679137
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   -3100.2101   -3100.2101   -3165.4469   -3165.4469    252.47316    252.47316    134653.33    134653.33   -163.91983   -163.91983 
   11000   -3101.9286   -3101.9286     -3166.21     -3166.21    248.77567    248.77567    134037.38    134037.38    189.01944    189.01944 
Loop time of 26.2748 on 1 procs for 1000 steps with 2000 atoms

Performance: 3.288 ns/day, 7.299 hours/ns, 38.059 timesteps/s
57.2% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 25.836     | 25.836     | 25.836     |   0.0 | 98.33
Neigh   | 0.12875    | 0.12875    | 0.12875    |   0.0 |  0.49
Comm    | 0.089834   | 0.089834   | 0.089834   |   0.0 |  0.34
Output  | 4.9114e-05 | 4.9114e-05 | 4.9114e-05 |   0.0 |  0.00
Modify  | 0.20449    | 0.20449    | 0.20449    |   0.0 |  0.78
Other   |            | 0.01568    |            |       |  0.06

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    6428 ave 6428 max 6428 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:  476580 ave 476580 max 476580 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 476580
Ave neighs/atom = 238.29
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 = 253.476427806497, Press = 1.40987217908284
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   -3101.9286   -3101.9286     -3166.21     -3166.21    248.77567    248.77567    134037.38    134037.38    189.01944    189.01944 
   12000   -3100.4774   -3100.4774   -3165.6499   -3165.6499    252.22433    252.22433    134684.38    134684.38   -189.60914   -189.60914 
Loop time of 21.2448 on 1 procs for 1000 steps with 2000 atoms

Performance: 4.067 ns/day, 5.901 hours/ns, 47.070 timesteps/s
72.4% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 20.901     | 20.901     | 20.901     |   0.0 | 98.38
Neigh   | 0.089237   | 0.089237   | 0.089237   |   0.0 |  0.42
Comm    | 0.1009     | 0.1009     | 0.1009     |   0.0 |  0.47
Output  | 4.1008e-05 | 4.1008e-05 | 4.1008e-05 |   0.0 |  0.00
Modify  | 0.13817    | 0.13817    | 0.13817    |   0.0 |  0.65
Other   |            | 0.01592    |            |       |  0.07

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    6351 ave 6351 max 6351 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:  476398 ave 476398 max 476398 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 476398
Ave neighs/atom = 238.199
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 = 253.392457690687, Press = 0.429339727120977
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 
   12000   -3100.4774   -3100.4774   -3165.6499   -3165.6499    252.22433    252.22433    134684.38    134684.38   -189.60914   -189.60914 
   13000   -3102.3464   -3102.3464   -3167.7286   -3167.7286    253.03607    253.03607    133980.41    133980.41    211.34375    211.34375 
Loop time of 17.3503 on 1 procs for 1000 steps with 2000 atoms

Performance: 4.980 ns/day, 4.820 hours/ns, 57.636 timesteps/s
88.9% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 17.04      | 17.04      | 17.04      |   0.0 | 98.21
Neigh   | 0.092801   | 0.092801   | 0.092801   |   0.0 |  0.53
Comm    | 0.067204   | 0.067204   | 0.067204   |   0.0 |  0.39
Output  | 3.9101e-05 | 3.9101e-05 | 3.9101e-05 |   0.0 |  0.00
Modify  | 0.13469    | 0.13469    | 0.13469    |   0.0 |  0.78
Other   |            | 0.01594    |            |       |  0.09

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    6349 ave 6349 max 6349 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:  472252 ave 472252 max 472252 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 472252
Ave neighs/atom = 236.126
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 = 253.358035718803, Press = 0.751623645000572
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 
   13000   -3102.3464   -3102.3464   -3167.7286   -3167.7286    253.03607    253.03607    133980.41    133980.41    211.34375    211.34375 
   14000   -3102.3087   -3102.3087   -3166.5049   -3166.5049    248.44616    248.44616    134877.72    134877.72   -324.97768   -324.97768 
Loop time of 21.9012 on 1 procs for 1000 steps with 2000 atoms

Performance: 3.945 ns/day, 6.084 hours/ns, 45.660 timesteps/s
69.8% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 21.501     | 21.501     | 21.501     |   0.0 | 98.17
Neigh   | 0.1115     | 0.1115     | 0.1115     |   0.0 |  0.51
Comm    | 0.067969   | 0.067969   | 0.067969   |   0.0 |  0.31
Output  | 4.3154e-05 | 4.3154e-05 | 4.3154e-05 |   0.0 |  0.00
Modify  | 0.18733    | 0.18733    | 0.18733    |   0.0 |  0.86
Other   |            | 0.03295    |            |       |  0.15

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    6421 ave 6421 max 6421 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:  476156 ave 476156 max 476156 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 476156
Ave neighs/atom = 238.078
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 = 253.447355983713, Press = 0.621547487558268
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 
   14000   -3102.3087   -3102.3087   -3166.5049   -3166.5049    248.44616    248.44616    134877.72    134877.72   -324.97768   -324.97768 
   15000   -3100.1716   -3100.1716    -3167.067    -3167.067    258.89214    258.89214    133868.28    133868.28    313.15185    313.15185 
Loop time of 19.8929 on 1 procs for 1000 steps with 2000 atoms

Performance: 4.343 ns/day, 5.526 hours/ns, 50.269 timesteps/s
75.3% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 19.544     | 19.544     | 19.544     |   0.0 | 98.25
Neigh   | 0.12034    | 0.12034    | 0.12034    |   0.0 |  0.60
Comm    | 0.052882   | 0.052882   | 0.052882   |   0.0 |  0.27
Output  | 3.0994e-05 | 3.0994e-05 | 3.0994e-05 |   0.0 |  0.00
Modify  | 0.16036    | 0.16036    | 0.16036    |   0.0 |  0.81
Other   |            | 0.01531    |            |       |  0.08

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    6294 ave 6294 max 6294 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:  470600 ave 470600 max 470600 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 470600
Ave neighs/atom = 235.3
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_T253.15.out"  else  "print 'not_converged'  file output/vol_T253.15.out"
print '${V}'  file output/vol_T253.15.out
134367.43859178

print "LAMMPS calculation completed"
LAMMPS calculation completed
quit 0