# 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 5.580486714839936*${_u_distance}
variable latticeconst_converted equal 5.580486714839936*1
lattice       fcc  ${latticeconst_converted}
lattice       fcc  5.58048671483994
Lattice spacing in x,y,z = 5.5804867 5.5804867 5.5804867
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 (55.804867 55.804867 55.804867)
  1 by 1 by 1 MPI processor grid
create_atoms  1 box
Created 4000 atoms
  create_atoms CPU = 0.001 seconds

variable mass_converted equal 40.078*${_u_mass}
variable mass_converted equal 40.078*1

kim_interactions Ca
#=== BEGIN kim_interactions ==================================
pair_style kim MEAM_LAMMPS_JangSeolLee_2019_CaZnMg__MO_708495328010_000
pair_coeff * * Ca
#=== END kim_interactions ====================================


mass          1 ${mass_converted}
mass          1 40.078

# initial volume
variable      v equal vol        # assign formula
variable      V0 equal ${v}    # evaluate initial value
variable      V0 equal 173786.579609503    
variable      V0_metal equal ${V0}/(${_u_distance}*${_u_distance}*${_u_distance})
variable      V0_metal equal 173786.579609503/(${_u_distance}*${_u_distance}*${_u_distance})
variable      V0_metal equal 173786.579609503/(1*${_u_distance}*${_u_distance})
variable      V0_metal equal 173786.579609503/(1*1*${_u_distance})
variable      V0_metal equal 173786.579609503/(1*1*1)
variable      V0_metal_times1000 equal ${V0_metal}*1000
variable      V0_metal_times1000 equal 173786.579609503*1000

print "Initial system volume: ${V0_metal} Angstroms^3"
Initial system volume: 173786.579609503 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 = 8
  ghost atom cutoff = 8
  binsize = 4, bins = 14 14 14
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 8
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.143 | 4.143 | 4.143 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
       0   -7229.1439   -7229.1439        -7360        -7360       253.15       253.15    173786.58    173786.58    804.25939    804.25939 
    1000   -7105.5705   -7105.5705   -7240.3862   -7240.3862    260.80997    260.80997    177146.09    177146.09    183.54212    183.54212 
Loop time of 68.2993 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.265 ns/day, 18.972 hours/ns, 14.641 timesteps/s
62.9% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 67.89      | 67.89      | 67.89      |   0.0 | 99.40
Neigh   | 0.10503    | 0.10503    | 0.10503    |   0.0 |  0.15
Comm    | 0.050602   | 0.050602   | 0.050602   |   0.0 |  0.07
Output  | 5.14e-05   | 5.14e-05   | 5.14e-05   |   0.0 |  0.00
Modify  | 0.23728    | 0.23728    | 0.23728    |   0.0 |  0.35
Other   |            | 0.01679    |            |       |  0.02

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        3815.00 ave        3815 max        3815 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:      196226.0 ave      196226 max      196226 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 196226
Ave neighs/atom = 49.056500
Neighbor list builds = 7
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) = 4.148 | 4.148 | 4.148 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    1000   -7105.5705   -7105.5705   -7240.3862   -7240.3862    260.80997    260.80997    177146.09    177146.09    183.54212    183.54212 
    2000   -7108.4315   -7108.4315    -7239.842    -7239.842    254.22266    254.22266    177308.85    177308.85    20.898619    20.898619 
Loop time of 74.3487 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.162 ns/day, 20.652 hours/ns, 13.450 timesteps/s
57.9% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 73.903     | 73.903     | 73.903     |   0.0 | 99.40
Neigh   | 0.073609   | 0.073609   | 0.073609   |   0.0 |  0.10
Comm    | 0.027169   | 0.027169   | 0.027169   |   0.0 |  0.04
Output  | 4.27e-05   | 4.27e-05   | 4.27e-05   |   0.0 |  0.00
Modify  | 0.31733    | 0.31733    | 0.31733    |   0.0 |  0.43
Other   |            | 0.02728    |            |       |  0.04

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        3816.00 ave        3816 max        3816 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:      197262.0 ave      197262 max      197262 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 197262
Ave neighs/atom = 49.315500
Neighbor list builds = 4
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 0, Press = 0
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.148 | 4.148 | 4.148 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    2000   -7108.4315   -7108.4315    -7239.842    -7239.842    254.22266    254.22266    177308.85    177308.85    20.898619    20.898619 
    3000   -7115.1386   -7115.1386   -7241.3888   -7241.3888    244.23961    244.23961    177254.81    177254.81   -2.0709125   -2.0709125 
Loop time of 64.9416 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.330 ns/day, 18.039 hours/ns, 15.398 timesteps/s
66.3% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 64.644     | 64.644     | 64.644     |   0.0 | 99.54
Neigh   | 0.057621   | 0.057621   | 0.057621   |   0.0 |  0.09
Comm    | 0.027166   | 0.027166   | 0.027166   |   0.0 |  0.04
Output  | 4.82e-05   | 4.82e-05   | 4.82e-05   |   0.0 |  0.00
Modify  | 0.19604    | 0.19604    | 0.19604    |   0.0 |  0.30
Other   |            | 0.01675    |            |       |  0.03

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        3814.00 ave        3814 max        3814 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:      197600.0 ave      197600 max      197600 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 197600
Ave neighs/atom = 49.400000
Neighbor list builds = 7
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) = 4.148 | 4.148 | 4.148 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    3000   -7115.1386   -7115.1386   -7241.3888   -7241.3888    244.23961    244.23961    177254.81    177254.81   -2.0709125   -2.0709125 
    4000   -7104.0826   -7104.0826   -7236.6358   -7236.6358    256.43322    256.43322    177509.52    177509.52   -131.71209   -131.71209 
Loop time of 61.8581 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.397 ns/day, 17.183 hours/ns, 16.166 timesteps/s
69.2% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 61.468     | 61.468     | 61.468     |   0.0 | 99.37
Neigh   | 0.069769   | 0.069769   | 0.069769   |   0.0 |  0.11
Comm    | 0.047189   | 0.047189   | 0.047189   |   0.0 |  0.08
Output  | 4.1e-05    | 4.1e-05    | 4.1e-05    |   0.0 |  0.00
Modify  | 0.25609    | 0.25609    | 0.25609    |   0.0 |  0.41
Other   |            | 0.01689    |            |       |  0.03

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        3816.00 ave        3816 max        3816 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:      197218.0 ave      197218 max      197218 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 197218
Ave neighs/atom = 49.304500
Neighbor list builds = 6
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) = 4.148 | 4.148 | 4.148 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    4000   -7104.0826   -7104.0826   -7236.6358   -7236.6358    256.43322    256.43322    177509.52    177509.52   -131.71209   -131.71209 
    5000   -7111.0436   -7111.0436   -7237.6173   -7237.6173     244.8655     244.8655    177412.17    177412.17   -75.474025   -75.474025 
Loop time of 64.2629 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.344 ns/day, 17.851 hours/ns, 15.561 timesteps/s
67.2% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 63.972     | 63.972     | 63.972     |   0.0 | 99.55
Neigh   | 0.049369   | 0.049369   | 0.049369   |   0.0 |  0.08
Comm    | 0.047295   | 0.047295   | 0.047295   |   0.0 |  0.07
Output  | 2.95e-05   | 2.95e-05   | 2.95e-05   |   0.0 |  0.00
Modify  | 0.17739    | 0.17739    | 0.17739    |   0.0 |  0.28
Other   |            | 0.01712    |            |       |  0.03

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        3815.00 ave        3815 max        3815 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:      197096.0 ave      197096 max      197096 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 197096
Ave neighs/atom = 49.274000
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 = 251.852460576881, Press = 55.7761276385425
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.148 | 4.148 | 4.148 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    5000   -7111.0436   -7111.0436   -7237.6173   -7237.6173     244.8655     244.8655    177412.17    177412.17   -75.474025   -75.474025 
    6000   -7107.0475   -7107.0475   -7239.6248   -7239.6248    256.47987    256.47987    177673.36    177673.36    -346.8185    -346.8185 
Loop time of 61.1959 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.412 ns/day, 16.999 hours/ns, 16.341 timesteps/s
69.6% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 60.763     | 60.763     | 60.763     |   0.0 | 99.29
Neigh   | 0.087265   | 0.087265   | 0.087265   |   0.0 |  0.14
Comm    | 0.027261   | 0.027261   | 0.027261   |   0.0 |  0.04
Output  | 2.94e-05   | 2.94e-05   | 2.94e-05   |   0.0 |  0.00
Modify  | 0.30115    | 0.30115    | 0.30115    |   0.0 |  0.49
Other   |            | 0.01693    |            |       |  0.03

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        3816.00 ave        3816 max        3816 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:      197410.0 ave      197410 max      197410 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 197410
Ave neighs/atom = 49.352500
Neighbor list builds = 8
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 = 253.497964833949, Press = -1.65349940493844
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.148 | 4.148 | 4.148 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    6000   -7107.0475   -7107.0475   -7239.6248   -7239.6248    256.47987    256.47987    177673.36    177673.36    -346.8185    -346.8185 
    7000   -7109.9249   -7109.9249   -7239.6383   -7239.6383    250.93943    250.93943     177612.5     177612.5   -290.06784   -290.06784 
Loop time of 64.443 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.341 ns/day, 17.901 hours/ns, 15.518 timesteps/s
66.6% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 64.032     | 64.032     | 64.032     |   0.0 | 99.36
Neigh   | 0.06745    | 0.06745    | 0.06745    |   0.0 |  0.10
Comm    | 0.043579   | 0.043579   | 0.043579   |   0.0 |  0.07
Output  | 3.53e-05   | 3.53e-05   | 3.53e-05   |   0.0 |  0.00
Modify  | 0.28252    | 0.28252    | 0.28252    |   0.0 |  0.44
Other   |            | 0.01701    |            |       |  0.03

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        3816.00 ave        3816 max        3816 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:      197046.0 ave      197046 max      197046 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 197046
Ave neighs/atom = 49.261500
Neighbor list builds = 8
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 = 253.080458437033, Press = -2.8970038591847
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.148 | 4.148 | 4.148 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    7000   -7109.9249   -7109.9249   -7239.6383   -7239.6383    250.93943    250.93943     177612.5     177612.5   -290.06784   -290.06784 
    8000   -7109.7217   -7109.7217   -7236.6272   -7236.6272    245.50742    245.50742    177380.81    177380.81    -44.07711    -44.07711 
Loop time of 61.0277 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.416 ns/day, 16.952 hours/ns, 16.386 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    | 60.641     | 60.641     | 60.641     |   0.0 | 99.37
Neigh   | 0.12697    | 0.12697    | 0.12697    |   0.0 |  0.21
Comm    | 0.02769    | 0.02769    | 0.02769    |   0.0 |  0.05
Output  | 3.63e-05   | 3.63e-05   | 3.63e-05   |   0.0 |  0.00
Modify  | 0.21517    | 0.21517    | 0.21517    |   0.0 |  0.35
Other   |            | 0.01703    |            |       |  0.03

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        3814.00 ave        3814 max        3814 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:      197192.0 ave      197192 max      197192 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 197192
Ave neighs/atom = 49.298000
Neighbor list builds = 8
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 = 253.237185221528, Press = -3.07040738884508
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.148 | 4.148 | 4.148 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    8000   -7109.7217   -7109.7217   -7236.6272   -7236.6272    245.50742    245.50742    177380.81    177380.81    -44.07711    -44.07711 
    9000   -7109.7622   -7109.7622   -7236.3726   -7236.3726    244.93638    244.93638    177236.69    177236.69    97.353162    97.353162 
Loop time of 62.7032 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.378 ns/day, 17.418 hours/ns, 15.948 timesteps/s
68.9% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 62.398     | 62.398     | 62.398     |   0.0 | 99.51
Neigh   | 0.036205   | 0.036205   | 0.036205   |   0.0 |  0.06
Comm    | 0.047216   | 0.047216   | 0.047216   |   0.0 |  0.08
Output  | 3.67e-05   | 3.67e-05   | 3.67e-05   |   0.0 |  0.00
Modify  | 0.2043     | 0.2043     | 0.2043     |   0.0 |  0.33
Other   |            | 0.01714    |            |       |  0.03

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        3813.00 ave        3813 max        3813 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:      197144.0 ave      197144 max      197144 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 197144
Ave neighs/atom = 49.286000
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 = 253.417810389709, Press = -1.01812469979629
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.148 | 4.148 | 4.148 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    9000   -7109.7622   -7109.7622   -7236.3726   -7236.3726    244.93638    244.93638    177236.69    177236.69    97.353162    97.353162 
   10000    -7110.561    -7110.561   -7240.4617   -7240.4617    251.30161    251.30161    177191.86    177191.86     96.59655     96.59655 
Loop time of 62.7818 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.376 ns/day, 17.439 hours/ns, 15.928 timesteps/s
68.4% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 62.301     | 62.301     | 62.301     |   0.0 | 99.23
Neigh   | 0.075175   | 0.075175   | 0.075175   |   0.0 |  0.12
Comm    | 0.087557   | 0.087557   | 0.087557   |   0.0 |  0.14
Output  | 3.67e-05   | 3.67e-05   | 3.67e-05   |   0.0 |  0.00
Modify  | 0.28172    | 0.28172    | 0.28172    |   0.0 |  0.45
Other   |            | 0.03673    |            |       |  0.06

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        3813.00 ave        3813 max        3813 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:      197136.0 ave      197136 max      197136 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 197136
Ave neighs/atom = 49.284000
Neighbor list builds = 7
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 = 253.35837775442, Press = -0.359716461092611
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.148 | 4.148 | 4.148 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   10000    -7110.561    -7110.561   -7240.4617   -7240.4617    251.30161    251.30161    177191.86    177191.86     96.59655     96.59655 
   11000   -7102.9847   -7102.9847   -7237.2222   -7237.2222     259.6916     259.6916    177221.82    177221.82    158.17876    158.17876 
Loop time of 57.0536 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.514 ns/day, 15.848 hours/ns, 17.527 timesteps/s
75.7% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 56.771     | 56.771     | 56.771     |   0.0 | 99.50
Neigh   | 0.055947   | 0.055947   | 0.055947   |   0.0 |  0.10
Comm    | 0.027524   | 0.027524   | 0.027524   |   0.0 |  0.05
Output  | 3.65e-05   | 3.65e-05   | 3.65e-05   |   0.0 |  0.00
Modify  | 0.17262    | 0.17262    | 0.17262    |   0.0 |  0.30
Other   |            | 0.02635    |            |       |  0.05

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        3816.00 ave        3816 max        3816 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:      196982.0 ave      196982 max      196982 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 196982
Ave neighs/atom = 49.245500
Neighbor list builds = 7
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 = 253.535994095812, Press = 0.136562261901777
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.148 | 4.148 | 4.148 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   11000   -7102.9847   -7102.9847   -7237.2222   -7237.2222     259.6916     259.6916    177221.82    177221.82    158.17876    158.17876 
   12000   -7109.1927   -7109.1927   -7239.6579   -7239.6579    252.39368    252.39368     176981.9     176981.9    323.51417    323.51417 
Loop time of 59.1088 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.462 ns/day, 16.419 hours/ns, 16.918 timesteps/s
72.7% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 58.714     | 58.714     | 58.714     |   0.0 | 99.33
Neigh   | 0.058635   | 0.058635   | 0.058635   |   0.0 |  0.10
Comm    | 0.04779    | 0.04779    | 0.04779    |   0.0 |  0.08
Output  | 3.7e-05    | 3.7e-05    | 3.7e-05    |   0.0 |  0.00
Modify  | 0.27143    | 0.27143    | 0.27143    |   0.0 |  0.46
Other   |            | 0.01703    |            |       |  0.03

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        3814.00 ave        3814 max        3814 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:      197100.0 ave      197100 max      197100 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 197100
Ave neighs/atom = 49.275000
Neighbor list builds = 7
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 = 253.517919626985, Press = 1.29275873902206
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.148 | 4.148 | 4.148 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   12000   -7109.1927   -7109.1927   -7239.6579   -7239.6579    252.39368    252.39368     176981.9     176981.9    323.51417    323.51417 
   13000   -7110.2535   -7110.2535   -7240.0078   -7240.0078    251.01853    251.01853    177113.67    177113.67    189.52325    189.52325 
Loop time of 55.5764 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.555 ns/day, 15.438 hours/ns, 17.993 timesteps/s
77.1% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 55.183     | 55.183     | 55.183     |   0.0 | 99.29
Neigh   | 0.065242   | 0.065242   | 0.065242   |   0.0 |  0.12
Comm    | 0.027505   | 0.027505   | 0.027505   |   0.0 |  0.05
Output  | 3.6e-05    | 3.6e-05    | 3.6e-05    |   0.0 |  0.00
Modify  | 0.28343    | 0.28343    | 0.28343    |   0.0 |  0.51
Other   |            | 0.01674    |            |       |  0.03

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        3819.00 ave        3819 max        3819 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:      197262.0 ave      197262 max      197262 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 197262
Ave neighs/atom = 49.315500
Neighbor list builds = 8
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 = 253.504245015958, Press = 1.50288823343556
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.148 | 4.148 | 4.148 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   13000   -7110.2535   -7110.2535   -7240.0078   -7240.0078    251.01853    251.01853    177113.67    177113.67    189.52325    189.52325 
   14000   -7108.3097   -7108.3097   -7240.8274   -7240.8274    256.36454    256.36454    177355.88    177355.88   -58.303069   -58.303069 
Loop time of 55.3184 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.562 ns/day, 15.366 hours/ns, 18.077 timesteps/s
77.7% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 54.945     | 54.945     | 54.945     |   0.0 | 99.33
Neigh   | 0.080017   | 0.080017   | 0.080017   |   0.0 |  0.14
Comm    | 0.028158   | 0.028158   | 0.028158   |   0.0 |  0.05
Output  | 3.61e-05   | 3.61e-05   | 3.61e-05   |   0.0 |  0.00
Modify  | 0.24768    | 0.24768    | 0.24768    |   0.0 |  0.45
Other   |            | 0.01745    |            |       |  0.03

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        3819.00 ave        3819 max        3819 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:      197414.0 ave      197414 max      197414 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 197414
Ave neighs/atom = 49.353500
Neighbor list builds = 7
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 = 253.326389021122, Press = 0.737152353963827
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.148 | 4.148 | 4.148 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   14000   -7108.3097   -7108.3097   -7240.8274   -7240.8274    256.36454    256.36454    177355.88    177355.88   -58.303069   -58.303069 
   15000   -7107.9114   -7107.9114   -7239.1725   -7239.1725    253.93361    253.93361    177379.08    177379.08   -42.260366   -42.260366 
Loop time of 59.46 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.453 ns/day, 16.517 hours/ns, 16.818 timesteps/s
73.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 59.042     | 59.042     | 59.042     |   0.0 | 99.30
Neigh   | 0.060574   | 0.060574   | 0.060574   |   0.0 |  0.10
Comm    | 0.087864   | 0.087864   | 0.087864   |   0.0 |  0.15
Output  | 2.73e-05   | 2.73e-05   | 2.73e-05   |   0.0 |  0.00
Modify  | 0.25274    | 0.25274    | 0.25274    |   0.0 |  0.43
Other   |            | 0.01698    |            |       |  0.03

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        3818.00 ave        3818 max        3818 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:      197400.0 ave      197400 max      197400 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 197400
Ave neighs/atom = 49.350000
Neighbor list builds = 7
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 = 253.277264889047, Press = 0.33572428154001
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.148 | 4.148 | 4.148 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   15000   -7107.9114   -7107.9114   -7239.1725   -7239.1725    253.93361    253.93361    177379.08    177379.08   -42.260366   -42.260366 
   16000    -7111.252    -7111.252   -7242.8376   -7242.8376     254.5613     254.5613    177367.65    177367.65   -105.54164   -105.54164 
Loop time of 69.6842 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.240 ns/day, 19.357 hours/ns, 14.350 timesteps/s
61.6% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 69.34      | 69.34      | 69.34      |   0.0 | 99.51
Neigh   | 0.0082958  | 0.0082958  | 0.0082958  |   0.0 |  0.01
Comm    | 0.046771   | 0.046771   | 0.046771   |   0.0 |  0.07
Output  | 3.62e-05   | 3.62e-05   | 3.62e-05   |   0.0 |  0.00
Modify  | 0.2723     | 0.2723     | 0.2723     |   0.0 |  0.39
Other   |            | 0.01707    |            |       |  0.02

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        3813.00 ave        3813 max        3813 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:      197252.0 ave      197252 max      197252 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 197252
Ave neighs/atom = 49.313000
Neighbor list builds = 1
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
177311.012473244

print "LAMMPS calculation completed"
LAMMPS calculation completed
quit 0