# periodic boundary conditions along all three dimensions
boundary p p p

# Set neighbor skin
variable neigh_skin equal 2.0*${_u_distance}
variable neigh_skin equal 2.0*1
neighbor ${neigh_skin} bin
neighbor 2 bin

# create a supercell with cubic lattice (fcc, bcc, sc, or diamond)
# using 10*10*10 conventional (orthogonal) unit cells
variable latticeconst_converted equal 4.525483399629593*${_u_distance}
variable latticeconst_converted equal 4.525483399629593*1
lattice       fcc  ${latticeconst_converted}
lattice       fcc  4.52548339962959
Lattice spacing in x,y,z = 4.5254834 4.5254834 4.5254834
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 (45.254834 45.254834 45.254834)
  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_KimJeonLee_2015_MgCa__MO_611309973581_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 92681.9000258757    
variable      V0_metal equal ${V0}/(${_u_distance}*${_u_distance}*${_u_distance})
variable      V0_metal equal 92681.9000258757/(${_u_distance}*${_u_distance}*${_u_distance})
variable      V0_metal equal 92681.9000258757/(1*${_u_distance}*${_u_distance})
variable      V0_metal equal 92681.9000258757/(1*1*${_u_distance})
variable      V0_metal equal 92681.9000258757/(1*1*1)
variable      V0_metal_times1000 equal ${V0_metal}*1000
variable      V0_metal_times1000 equal 92681.9000258757*1000

print "Initial system volume: ${V0_metal} Angstroms^3"
Initial system volume: 92681.9000258757 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 = 9
  ghost atom cutoff = 9
  binsize = 4.5, bins = 11 11 11
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 9
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 5.370 | 5.370 | 5.370 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
       0   -6069.1439   -6069.1439        -6200        -6200       253.15       253.15      92681.9      92681.9    1508.0562    1508.0562 
    1000   -5938.5059   -5938.5059   -6071.0489   -6071.0489    256.41346    256.41346    94699.694    94699.694   -137.07025   -137.07025 
Loop time of 191.291 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.452 ns/day, 53.136 hours/ns, 5.228 timesteps/s
67.9% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 190.89     | 190.89     | 190.89     |   0.0 | 99.79
Neigh   | 0.08602    | 0.08602    | 0.08602    |   0.0 |  0.04
Comm    | 0.040573   | 0.040573   | 0.040573   |   0.0 |  0.02
Output  | 5.12e-05   | 5.12e-05   | 5.12e-05   |   0.0 |  0.00
Modify  | 0.25141    | 0.25141    | 0.25141    |   0.0 |  0.13
Other   |            | 0.01839    |            |       |  0.01

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        6319.00 ave        6319 max        6319 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:      541180.0 ave      541180 max      541180 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 541180
Ave neighs/atom = 135.29500
Neighbor list builds = 3
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 0, Press = 0
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.376 | 5.376 | 5.376 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    1000   -5938.5059   -5938.5059   -6071.0489   -6071.0489    256.41346    256.41346    94699.694    94699.694   -137.07025   -137.07025 
    2000   -5947.3929   -5947.3929   -6077.0982   -6077.0982    250.92367    250.92367    94621.462    94621.462   -122.33615   -122.33615 
Loop time of 182.073 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.475 ns/day, 50.576 hours/ns, 5.492 timesteps/s
74.7% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 181.71     | 181.71     | 181.71     |   0.0 | 99.80
Neigh   | 0.12269    | 0.12269    | 0.12269    |   0.0 |  0.07
Comm    | 0.043968   | 0.043968   | 0.043968   |   0.0 |  0.02
Output  | 4.99e-05   | 4.99e-05   | 4.99e-05   |   0.0 |  0.00
Modify  | 0.17661    | 0.17661    | 0.17661    |   0.0 |  0.10
Other   |            | 0.01822    |            |       |  0.01

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        6440.00 ave        6440 max        6440 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:      541366.0 ave      541366 max      541366 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 541366
Ave neighs/atom = 135.34150
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) = 5.376 | 5.376 | 5.376 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    2000   -5947.3929   -5947.3929   -6077.0982   -6077.0982    250.92367    250.92367    94621.462    94621.462   -122.33615   -122.33615 
    3000   -5936.3369   -5936.3369   -6071.1938   -6071.1938    260.88996    260.88996    94672.822    94672.822   -16.231131   -16.231131 
Loop time of 177.258 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.487 ns/day, 49.238 hours/ns, 5.641 timesteps/s
77.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 176.84     | 176.84     | 176.84     |   0.0 | 99.76
Neigh   | 0.12281    | 0.12281    | 0.12281    |   0.0 |  0.07
Comm    | 0.083561   | 0.083561   | 0.083561   |   0.0 |  0.05
Output  | 3.66e-05   | 3.66e-05   | 3.66e-05   |   0.0 |  0.00
Modify  | 0.1966     | 0.1966     | 0.1966     |   0.0 |  0.11
Other   |            | 0.01834    |            |       |  0.01

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        6423.00 ave        6423 max        6423 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:      541294.0 ave      541294 max      541294 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 541294
Ave neighs/atom = 135.32350
Neighbor list builds = 5
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 0, Press = 0
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.376 | 5.376 | 5.376 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    3000   -5936.3369   -5936.3369   -6071.1938   -6071.1938    260.88996    260.88996    94672.822    94672.822   -16.231131   -16.231131 
    4000   -5947.2164   -5947.2164   -6075.4035   -6075.4035    247.98657    247.98657    94572.655    94572.655    59.811412    59.811412 
Loop time of 170.827 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.506 ns/day, 47.452 hours/ns, 5.854 timesteps/s
79.8% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 170.46     | 170.46     | 170.46     |   0.0 | 99.78
Neigh   | 0.10894    | 0.10894    | 0.10894    |   0.0 |  0.06
Comm    | 0.064161   | 0.064161   | 0.064161   |   0.0 |  0.04
Output  | 6.13e-05   | 6.13e-05   | 6.13e-05   |   0.0 |  0.00
Modify  | 0.15693    | 0.15693    | 0.15693    |   0.0 |  0.09
Other   |            | 0.0384     |            |       |  0.02

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        6304.00 ave        6304 max        6304 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:      541434.0 ave      541434 max      541434 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 541434
Ave neighs/atom = 135.35850
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) = 5.376 | 5.376 | 5.376 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    4000   -5947.2164   -5947.2164   -6075.4035   -6075.4035    247.98657    247.98657    94572.655    94572.655    59.811412    59.811412 
    5000   -5939.4581   -5939.4581   -6072.3304   -6072.3304    257.05056    257.05056    94596.571    94596.571    113.88534    113.88534 
Loop time of 169.325 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.510 ns/day, 47.035 hours/ns, 5.906 timesteps/s
80.9% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 168.91     | 168.91     | 168.91     |   0.0 | 99.76
Neigh   | 0.099943   | 0.099943   | 0.099943   |   0.0 |  0.06
Comm    | 0.063261   | 0.063261   | 0.063261   |   0.0 |  0.04
Output  | 3.68e-05   | 3.68e-05   | 3.68e-05   |   0.0 |  0.00
Modify  | 0.22827    | 0.22827    | 0.22827    |   0.0 |  0.13
Other   |            | 0.0186     |            |       |  0.01

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        6299.00 ave        6299 max        6299 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:      541294.0 ave      541294 max      541294 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 541294
Ave neighs/atom = 135.32350
Neighbor list builds = 5
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 254.21288881717, Press = -38.4106165144199
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.376 | 5.376 | 5.376 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    5000   -5939.4581   -5939.4581   -6072.3304   -6072.3304    257.05056    257.05056    94596.571    94596.571    113.88534    113.88534 
    6000   -5943.3341   -5943.3341   -6074.0395   -6074.0395    252.85834    252.85834    94726.959    94726.959   -258.94244   -258.94244 
Loop time of 172.365 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.501 ns/day, 47.879 hours/ns, 5.802 timesteps/s
79.2% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 172        | 172        | 172        |   0.0 | 99.79
Neigh   | 0.1153     | 0.1153     | 0.1153     |   0.0 |  0.07
Comm    | 0.044056   | 0.044056   | 0.044056   |   0.0 |  0.03
Output  | 3.55e-05   | 3.55e-05   | 3.55e-05   |   0.0 |  0.00
Modify  | 0.16494    | 0.16494    | 0.16494    |   0.0 |  0.10
Other   |            | 0.03824    |            |       |  0.02

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        6306.00 ave        6306 max        6306 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:      540966.0 ave      540966 max      540966 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 540966
Ave neighs/atom = 135.24150
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 = 253.410350073713, Press = -17.6871394294957
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.376 | 5.376 | 5.376 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    6000   -5943.3341   -5943.3341   -6074.0395   -6074.0395    252.85834    252.85834    94726.959    94726.959   -258.94244   -258.94244 
    7000   -5939.6416   -5939.6416   -6070.9666   -6070.9666    254.05722    254.05722    94866.613    94866.613   -623.63385   -623.63385 
Loop time of 169.394 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.510 ns/day, 47.054 hours/ns, 5.903 timesteps/s
81.1% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 168.99     | 168.99     | 168.99     |   0.0 | 99.76
Neigh   | 0.16188    | 0.16188    | 0.16188    |   0.0 |  0.10
Comm    | 0.043926   | 0.043926   | 0.043926   |   0.0 |  0.03
Output  | 3.54e-05   | 3.54e-05   | 3.54e-05   |   0.0 |  0.00
Modify  | 0.18118    | 0.18118    | 0.18118    |   0.0 |  0.11
Other   |            | 0.01822    |            |       |  0.01

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        6415.00 ave        6415 max        6415 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:      541166.0 ave      541166 max      541166 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 541166
Ave neighs/atom = 135.29150
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 = 253.107160519432, Press = 11.588520486565
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.376 | 5.376 | 5.376 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    7000   -5939.6416   -5939.6416   -6070.9666   -6070.9666    254.05722    254.05722    94866.613    94866.613   -623.63385   -623.63385 
    8000   -5944.0406   -5944.0406   -6073.5706   -6073.5706    250.58465    250.58465    94512.003    94512.003    338.74966    338.74966 
Loop time of 170.858 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.506 ns/day, 47.461 hours/ns, 5.853 timesteps/s
79.7% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 170.43     | 170.43     | 170.43     |   0.0 | 99.75
Neigh   | 0.1572     | 0.1572     | 0.1572     |   0.0 |  0.09
Comm    | 0.044273   | 0.044273   | 0.044273   |   0.0 |  0.03
Output  | 3.62e-05   | 3.62e-05   | 3.62e-05   |   0.0 |  0.00
Modify  | 0.20801    | 0.20801    | 0.20801    |   0.0 |  0.12
Other   |            | 0.01832    |            |       |  0.01

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        6360.00 ave        6360 max        6360 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:      541360.0 ave      541360 max      541360 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 541360
Ave neighs/atom = 135.34000
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 = 253.197159086119, Press = 4.10218087139552
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.376 | 5.376 | 5.376 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    8000   -5944.0406   -5944.0406   -6073.5706   -6073.5706    250.58465    250.58465    94512.003    94512.003    338.74966    338.74966 
    9000   -5940.3919   -5940.3919   -6070.2312   -6070.2312    251.18291    251.18291    94608.966    94608.966    172.88033    172.88033 
Loop time of 169.297 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.510 ns/day, 47.027 hours/ns, 5.907 timesteps/s
81.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 168.86     | 168.86     | 168.86     |   0.0 | 99.74
Neigh   | 0.11243    | 0.11243    | 0.11243    |   0.0 |  0.07
Comm    | 0.084212   | 0.084212   | 0.084212   |   0.0 |  0.05
Output  | 3.69e-05   | 3.69e-05   | 3.69e-05   |   0.0 |  0.00
Modify  | 0.22379    | 0.22379    | 0.22379    |   0.0 |  0.13
Other   |            | 0.01831    |            |       |  0.01

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        6438.00 ave        6438 max        6438 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:      541014.0 ave      541014 max      541014 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 541014
Ave neighs/atom = 135.25350
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 = 253.469894243091, Press = -2.25224159459594
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.376 | 5.376 | 5.376 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    9000   -5940.3919   -5940.3919   -6070.2312   -6070.2312    251.18291    251.18291    94608.966    94608.966    172.88033    172.88033 
   10000   -5944.8544   -5944.8544   -6073.1706   -6073.1706    248.23624    248.23624    94672.862    94672.862   -113.65642   -113.65642 
Loop time of 166.157 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.520 ns/day, 46.155 hours/ns, 6.018 timesteps/s
82.2% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 165.78     | 165.78     | 165.78     |   0.0 | 99.77
Neigh   | 0.11843    | 0.11843    | 0.11843    |   0.0 |  0.07
Comm    | 0.052435   | 0.052435   | 0.052435   |   0.0 |  0.03
Output  | 3.58e-05   | 3.58e-05   | 3.58e-05   |   0.0 |  0.00
Modify  | 0.1909     | 0.1909     | 0.1909     |   0.0 |  0.11
Other   |            | 0.01838    |            |       |  0.01

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        6350.00 ave        6350 max        6350 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:      541514.0 ave      541514 max      541514 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 541514
Ave neighs/atom = 135.37850
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 = 253.312066981318, Press = -1.31560028549134
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.376 | 5.376 | 5.376 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   10000   -5944.8544   -5944.8544   -6073.1706   -6073.1706    248.23624    248.23624    94672.862    94672.862   -113.65642   -113.65642 
   11000   -5938.8846   -5938.8846   -6069.3611   -6069.3611    252.41564    252.41564    94720.115    94720.115   -97.517702   -97.517702 
Loop time of 214.515 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.403 ns/day, 59.587 hours/ns, 4.662 timesteps/s
63.7% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 213.93     | 213.93     | 213.93     |   0.0 | 99.73
Neigh   | 0.12213    | 0.12213    | 0.12213    |   0.0 |  0.06
Comm    | 0.06378    | 0.06378    | 0.06378    |   0.0 |  0.03
Output  | 3.58e-05   | 3.58e-05   | 3.58e-05   |   0.0 |  0.00
Modify  | 0.33655    | 0.33655    | 0.33655    |   0.0 |  0.16
Other   |            | 0.05833    |            |       |  0.03

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        6300.00 ave        6300 max        6300 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:      541430.0 ave      541430 max      541430 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 541430
Ave neighs/atom = 135.35750
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 = 253.355712948113, Press = 1.0341518106487
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.376 | 5.376 | 5.376 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   11000   -5938.8846   -5938.8846   -6069.3611   -6069.3611    252.41564    252.41564    94720.115    94720.115   -97.517702   -97.517702 
   12000    -5942.706    -5942.706   -6073.8922   -6073.8922    253.78859    253.78859    94536.282    94536.282    277.96089    277.96089 
Loop time of 219.708 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.393 ns/day, 61.030 hours/ns, 4.552 timesteps/s
62.3% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 219.21     | 219.21     | 219.21     |   0.0 | 99.77
Neigh   | 0.15969    | 0.15969    | 0.15969    |   0.0 |  0.07
Comm    | 0.063846   | 0.063846   | 0.063846   |   0.0 |  0.03
Output  | 3.3e-05    | 3.3e-05    | 3.3e-05    |   0.0 |  0.00
Modify  | 0.25312    | 0.25312    | 0.25312    |   0.0 |  0.12
Other   |            | 0.01825    |            |       |  0.01

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        6341.00 ave        6341 max        6341 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:      541534.0 ave      541534 max      541534 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 541534
Ave neighs/atom = 135.38350
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 = 253.528255604339, Press = 1.14155407663548
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.376 | 5.376 | 5.376 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   12000    -5942.706    -5942.706   -6073.8922   -6073.8922    253.78859    253.78859    94536.282    94536.282    277.96089    277.96089 
   13000   -5943.0814   -5943.0814   -6075.0785   -6075.0785    255.35726    255.35726    94517.436    94517.436    280.15574    280.15574 
Loop time of 221.29 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.390 ns/day, 61.469 hours/ns, 4.519 timesteps/s
61.8% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 220.7      | 220.7      | 220.7      |   0.0 | 99.73
Neigh   | 0.22066    | 0.22066    | 0.22066    |   0.0 |  0.10
Comm    | 0.084048   | 0.084048   | 0.084048   |   0.0 |  0.04
Output  | 3.53e-05   | 3.53e-05   | 3.53e-05   |   0.0 |  0.00
Modify  | 0.26987    | 0.26987    | 0.26987    |   0.0 |  0.12
Other   |            | 0.01815    |            |       |  0.01

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        6409.00 ave        6409 max        6409 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:      541352.0 ave      541352 max      541352 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 541352
Ave neighs/atom = 135.33800
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 = 253.514925581221, Press = -2.67404058839913
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.376 | 5.376 | 5.376 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   13000   -5943.0814   -5943.0814   -6075.0785   -6075.0785    255.35726    255.35726    94517.436    94517.436    280.15574    280.15574 
   14000   -5940.2293   -5940.2293   -6071.8265   -6071.8265    254.58367    254.58367    94800.478    94800.478   -420.22118   -420.22118 
Loop time of 209.702 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.412 ns/day, 58.251 hours/ns, 4.769 timesteps/s
65.3% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 209.13     | 209.13     | 209.13     |   0.0 | 99.73
Neigh   | 0.16833    | 0.16833    | 0.16833    |   0.0 |  0.08
Comm    | 0.10412    | 0.10412    | 0.10412    |   0.0 |  0.05
Output  | 2.79e-05   | 2.79e-05   | 2.79e-05   |   0.0 |  0.00
Modify  | 0.26447    | 0.26447    | 0.26447    |   0.0 |  0.13
Other   |            | 0.03127    |            |       |  0.01

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        6289.00 ave        6289 max        6289 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:      541356.0 ave      541356 max      541356 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 541356
Ave neighs/atom = 135.33900
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 = 253.302263990334, Press = -0.927997981445471
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.376 | 5.376 | 5.376 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   14000   -5940.2293   -5940.2293   -6071.8265   -6071.8265    254.58367    254.58367    94800.478    94800.478   -420.22118   -420.22118 
   15000   -5943.9288   -5943.9288   -6074.1523   -6074.1523    251.92624    251.92624    94665.692    94665.692    -144.5431    -144.5431 
Loop time of 206.621 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.418 ns/day, 57.395 hours/ns, 4.840 timesteps/s
66.2% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 206.15     | 206.15     | 206.15     |   0.0 | 99.77
Neigh   | 0.19116    | 0.19116    | 0.19116    |   0.0 |  0.09
Comm    | 0.063832   | 0.063832   | 0.063832   |   0.0 |  0.03
Output  | 2.9e-05    | 2.9e-05    | 2.9e-05    |   0.0 |  0.00
Modify  | 0.20227    | 0.20227    | 0.20227    |   0.0 |  0.10
Other   |            | 0.0181     |            |       |  0.01

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        6314.00 ave        6314 max        6314 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:      541432.0 ave      541432 max      541432 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 541432
Ave neighs/atom = 135.35800
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 = 253.253706182351, Press = 1.60177203861668
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.376 | 5.376 | 5.376 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   15000   -5943.9288   -5943.9288   -6074.1523   -6074.1523    251.92624    251.92624    94665.692    94665.692    -144.5431    -144.5431 
   16000   -5941.7448   -5941.7448   -6071.4889   -6071.4889    250.99876    250.99876    94603.384    94603.384    110.94795    110.94795 
Loop time of 214.43 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.403 ns/day, 59.564 hours/ns, 4.664 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    | 213.87     | 213.87     | 213.87     |   0.0 | 99.74
Neigh   | 0.15436    | 0.15436    | 0.15436    |   0.0 |  0.07
Comm    | 0.10476    | 0.10476    | 0.10476    |   0.0 |  0.05
Output  | 3.57e-05   | 3.57e-05   | 3.57e-05   |   0.0 |  0.00
Modify  | 0.27793    | 0.27793    | 0.27793    |   0.0 |  0.13
Other   |            | 0.0183     |            |       |  0.01

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        6415.00 ave        6415 max        6415 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:      541524.0 ave      541524 max      541524 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 541524
Ave neighs/atom = 135.38100
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 = 253.227027378869, Press = 0.480868589920063
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.376 | 5.376 | 5.376 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   16000   -5941.7448   -5941.7448   -6071.4889   -6071.4889    250.99876    250.99876    94603.384    94603.384    110.94795    110.94795 
   17000   -5944.6928   -5944.6928   -6076.1065   -6076.1065    254.22876    254.22876    94629.681    94629.681   -59.631754   -59.631754 
Loop time of 217.182 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.398 ns/day, 60.328 hours/ns, 4.604 timesteps/s
62.8% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 216.57     | 216.57     | 216.57     |   0.0 | 99.72
Neigh   | 0.19992    | 0.19992    | 0.19992    |   0.0 |  0.09
Comm    | 0.064693   | 0.064693   | 0.064693   |   0.0 |  0.03
Output  | 3.55e-05   | 3.55e-05   | 3.55e-05   |   0.0 |  0.00
Modify  | 0.28844    | 0.28844    | 0.28844    |   0.0 |  0.13
Other   |            | 0.05877    |            |       |  0.03

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        6353.00 ave        6353 max        6353 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:      541414.0 ave      541414 max      541414 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 541414
Ave neighs/atom = 135.35350
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"
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
94638.3038684276

print "LAMMPS calculation completed"
LAMMPS calculation completed
quit 0