# 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 = 0.031 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 293.15*${_u_temperature}
variable temp_converted equal 293.15*1
variable Tdamp_converted equal 0.1*${_u_time}
variable Tdamp_converted equal 0.1*1
variable press_converted equal 0.0*${_u_pressure}
variable press_converted equal 0.0*1
variable Pdamp_converted equal 1*${_u_time}
variable Pdamp_converted equal 1*1

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

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

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

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

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

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

# Run a simulation for at most 2000*1000 timesteps. At each 1000th time step, check
# whether the temperature and pressure have converged. If yes, break.
label top
variable a loop 2000
run 1000
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 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   -7208.4674   -7208.4674        -7360        -7360       293.15       293.15    173786.58    173786.58    931.33989    931.33989 
    1000   -7067.2616   -7067.2616    -7223.459    -7223.459    302.17446    302.17446    177864.41    177864.41   -30.206528   -30.206528 
Loop time of 67.3306 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.283 ns/day, 18.703 hours/ns, 14.852 timesteps/s
63.9% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 66.925     | 66.925     | 66.925     |   0.0 | 99.40
Neigh   | 0.062128   | 0.062128   | 0.062128   |   0.0 |  0.09
Comm    | 0.027505   | 0.027505   | 0.027505   |   0.0 |  0.04
Output  | 4.11e-05   | 4.11e-05   | 4.11e-05   |   0.0 |  0.00
Modify  | 0.29895    | 0.29895    | 0.29895    |   0.0 |  0.44
Other   |            | 0.01697    |            |       |  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:      195318.0 ave      195318 max      195318 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 195318
Ave neighs/atom = 48.829500
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 = 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   -7067.2616   -7067.2616    -7223.459    -7223.459    302.17446    302.17446    177864.41    177864.41   -30.206528   -30.206528 
    2000   -7070.1124   -7070.1124   -7219.6927   -7219.6927    289.37329    289.37329    177950.34    177950.34   -93.080963   -93.080963 
Loop time of 66.7673 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.294 ns/day, 18.546 hours/ns, 14.977 timesteps/s
64.9% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 66.382     | 66.382     | 66.382     |   0.0 | 99.42
Neigh   | 0.11195    | 0.11195    | 0.11195    |   0.0 |  0.17
Comm    | 0.028175   | 0.028175   | 0.028175   |   0.0 |  0.04
Output  | 3.88e-05   | 3.88e-05   | 3.88e-05   |   0.0 |  0.00
Modify  | 0.22847    | 0.22847    | 0.22847    |   0.0 |  0.34
Other   |            | 0.01717    |            |       |  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:      195940.0 ave      195940 max      195940 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 195940
Ave neighs/atom = 48.985000
Neighbor list builds = 9
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   -7070.1124   -7070.1124   -7219.6927   -7219.6927    289.37329    289.37329    177950.34    177950.34   -93.080963   -93.080963 
    3000   -7077.1035   -7077.1035   -7221.4676   -7221.4676    279.28212    279.28212    177741.42    177741.42    55.217534    55.217534 
Loop time of 65.466 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.320 ns/day, 18.185 hours/ns, 15.275 timesteps/s
66.4% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 65.039     | 65.039     | 65.039     |   0.0 | 99.35
Neigh   | 0.13609    | 0.13609    | 0.13609    |   0.0 |  0.21
Comm    | 0.032363   | 0.032363   | 0.032363   |   0.0 |  0.05
Output  | 6.19e-05   | 6.19e-05   | 6.19e-05   |   0.0 |  0.00
Modify  | 0.24106    | 0.24106    | 0.24106    |   0.0 |  0.37
Other   |            | 0.01759    |            |       |  0.03

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        3817.00 ave        3817 max        3817 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:      196530.0 ave      196530 max      196530 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 196530
Ave neighs/atom = 49.132500
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 = 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   -7077.1035   -7077.1035   -7221.4676   -7221.4676    279.28212    279.28212    177741.42    177741.42    55.217534    55.217534 
    4000   -7064.5151   -7064.5151   -7219.1079   -7219.1079    299.07041    299.07041    177843.31    177843.31    44.440235    44.440235 
Loop time of 62.4702 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.383 ns/day, 17.353 hours/ns, 16.008 timesteps/s
69.3% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 62.153     | 62.153     | 62.153     |   0.0 | 99.49
Neigh   | 0.085717   | 0.085717   | 0.085717   |   0.0 |  0.14
Comm    | 0.027016   | 0.027016   | 0.027016   |   0.0 |  0.04
Output  | 4.16e-05   | 4.16e-05   | 4.16e-05   |   0.0 |  0.00
Modify  | 0.1777     | 0.1777     | 0.1777     |   0.0 |  0.28
Other   |            | 0.02704    |            |       |  0.04

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        3821.00 ave        3821 max        3821 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:      196232.0 ave      196232 max      196232 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 196232
Ave neighs/atom = 49.058000
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 = 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   -7064.5151   -7064.5151   -7219.1079   -7219.1079    299.07041    299.07041    177843.31    177843.31    44.440235    44.440235 
    5000   -7072.5119   -7072.5119   -7228.3369   -7228.3369    301.45401    301.45401    177576.92    177576.92    138.29285    138.29285 
Loop time of 64.6753 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.336 ns/day, 17.965 hours/ns, 15.462 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    | 64.217     | 64.217     | 64.217     |   0.0 | 99.29
Neigh   | 0.11516    | 0.11516    | 0.11516    |   0.0 |  0.18
Comm    | 0.031953   | 0.031953   | 0.031953   |   0.0 |  0.05
Output  | 2.84e-05   | 2.84e-05   | 2.84e-05   |   0.0 |  0.00
Modify  | 0.25357    | 0.25357    | 0.25357    |   0.0 |  0.39
Other   |            | 0.05773    |            |       |  0.09

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:      196014.0 ave      196014 max      196014 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 196014
Ave neighs/atom = 49.003500
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 = 288.910633610062, Press = 69.9272257273143
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   -7072.5119   -7072.5119   -7228.3369   -7228.3369    301.45401    301.45401    177576.92    177576.92    138.29285    138.29285 
    6000   -7068.4715   -7068.4715   -7217.1692   -7217.1692    287.66581    287.66581    177913.96    177913.96   -43.392222   -43.392222 
Loop time of 61.05 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.415 ns/day, 16.958 hours/ns, 16.380 timesteps/s
70.9% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 60.651     | 60.651     | 60.651     |   0.0 | 99.35
Neigh   | 0.11196    | 0.11196    | 0.11196    |   0.0 |  0.18
Comm    | 0.027315   | 0.027315   | 0.027315   |   0.0 |  0.04
Output  | 3.66e-05   | 3.66e-05   | 3.66e-05   |   0.0 |  0.00
Modify  | 0.22238    | 0.22238    | 0.22238    |   0.0 |  0.36
Other   |            | 0.03697    |            |       |  0.06

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:      195604.0 ave      195604 max      195604 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 195604
Ave neighs/atom = 48.901000
Neighbor list builds = 9
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 292.720461301724, Press = -5.18605556866962
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   -7068.4715   -7068.4715   -7217.1692   -7217.1692    287.66581    287.66581    177913.96    177913.96   -43.392222   -43.392222 
    7000   -7071.9412   -7071.9412   -7222.8485   -7222.8485    291.94031    291.94031    178172.04    178172.04   -390.61505   -390.61505 
Loop time of 61.3019 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.409 ns/day, 17.028 hours/ns, 16.313 timesteps/s
70.3% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 60.899     | 60.899     | 60.899     |   0.0 | 99.34
Neigh   | 0.11706    | 0.11706    | 0.11706    |   0.0 |  0.19
Comm    | 0.027031   | 0.027031   | 0.027031   |   0.0 |  0.04
Output  | 3.64e-05   | 3.64e-05   | 3.64e-05   |   0.0 |  0.00
Modify  | 0.24174    | 0.24174    | 0.24174    |   0.0 |  0.39
Other   |            | 0.01704    |            |       |  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:      196482.0 ave      196482 max      196482 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 196482
Ave neighs/atom = 49.120500
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 = 292.941212871349, Press = 1.78317791813196
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   -7071.9412   -7071.9412   -7222.8485   -7222.8485    291.94031    291.94031    178172.04    178172.04   -390.61505   -390.61505 
    8000   -7068.3471   -7068.3471   -7223.8864   -7223.8864    300.90145    300.90145    177888.98    177888.98   -71.335328   -71.335328 
Loop time of 65.616 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.317 ns/day, 18.227 hours/ns, 15.240 timesteps/s
65.6% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 65.214     | 65.214     | 65.214     |   0.0 | 99.39
Neigh   | 0.1142     | 0.1142     | 0.1142     |   0.0 |  0.17
Comm    | 0.027479   | 0.027479   | 0.027479   |   0.0 |  0.04
Output  | 5.2e-05    | 5.2e-05    | 5.2e-05    |   0.0 |  0.00
Modify  | 0.2438     | 0.2438     | 0.2438     |   0.0 |  0.37
Other   |            | 0.0168     |            |       |  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:      196634.0 ave      196634 max      196634 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 196634
Ave neighs/atom = 49.158500
Neighbor list builds = 9
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 293.19859396562, Press = 7.12003089545835
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   -7068.3471   -7068.3471   -7223.8864   -7223.8864    300.90145    300.90145    177888.98    177888.98   -71.335328   -71.335328 
    9000   -7070.3315   -7070.3315   -7224.0996   -7224.0996     297.4748     297.4748    177659.08    177659.08    119.05111    119.05111 
Loop time of 65.7807 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.313 ns/day, 18.272 hours/ns, 15.202 timesteps/s
65.4% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 65.387     | 65.387     | 65.387     |   0.0 | 99.40
Neigh   | 0.11831    | 0.11831    | 0.11831    |   0.0 |  0.18
Comm    | 0.047275   | 0.047275   | 0.047275   |   0.0 |  0.07
Output  | 5.72e-05   | 5.72e-05   | 5.72e-05   |   0.0 |  0.00
Modify  | 0.21156    | 0.21156    | 0.21156    |   0.0 |  0.32
Other   |            | 0.01683    |            |       |  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:      196290.0 ave      196290 max      196290 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 196290
Ave neighs/atom = 49.072500
Neighbor list builds = 9
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 293.357289077868, Press = 2.6593328245244
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   -7070.3315   -7070.3315   -7224.0996   -7224.0996     297.4748     297.4748    177659.08    177659.08    119.05111    119.05111 
   10000   -7070.1072   -7070.1072   -7222.7105   -7222.7105    295.22158    295.22158    177763.32    177763.32    43.184196    43.184196 
Loop time of 63.6373 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.358 ns/day, 17.677 hours/ns, 15.714 timesteps/s
68.3% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 63.303     | 63.303     | 63.303     |   0.0 | 99.47
Neigh   | 0.098279   | 0.098279   | 0.098279   |   0.0 |  0.15
Comm    | 0.027792   | 0.027792   | 0.027792   |   0.0 |  0.04
Output  | 3.74e-05   | 3.74e-05   | 3.74e-05   |   0.0 |  0.00
Modify  | 0.19099    | 0.19099    | 0.19099    |   0.0 |  0.30
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:        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:      196404.0 ave      196404 max      196404 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 196404
Ave neighs/atom = 49.101000
Neighbor list builds = 9
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
jump SELF break

# Write final averaged volume to file if temperature and volume have converged; otherwise wirte a
# flag to indicate non-convergence.
variable      myStep equal step
if "${myStep} < 2000000" then "print '${V}'  file output/vol_T293.15.out"  else  "print 'not_converged'  file output/vol_T293.15.out"
print '${V}'  file output/vol_T293.15.out
177809.45591136

print "LAMMPS calculation completed"
LAMMPS calculation completed
quit 0