# 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 2.8169555217027673*${_u_distance}
variable latticeconst_converted equal 2.8169555217027673*1
lattice       bcc  ${latticeconst_converted}
lattice       bcc  2.81695552170277
Lattice spacing in x,y,z = 2.81696 2.81696 2.81696
region        simbox  block 0 10 0 10 0 10 units lattice
create_box    1 simbox
Created orthogonal box = (0 0 0) to (28.1696 28.1696 28.1696)
  1 by 1 by 1 MPI processor grid
create_atoms  1 box
Created 2000 atoms
  create_atoms CPU = 0.000478983 secs

variable mass_converted equal 55.845*${_u_mass}
variable mass_converted equal 55.845*1

kim_interactions Fe
#=== BEGIN kim_interactions ==================================
pair_style kim EAM_Dynamo_MendelevBorovikov_2020_FeNiCr__MO_922363340570_000
pair_coeff * * Fe 
#=== END kim_interactions ====================================


mass          1 ${mass_converted}
mass          1 55.845

# initial volume
variable      v equal vol        # assign formula
variable      V0 equal ${v}    # evaluate initial value
variable      V0 equal 22353.2136586035    
variable      V0_metal equal ${V0}/(${_u_distance}*${_u_distance}*${_u_distance})
variable      V0_metal equal 22353.2136586035/(${_u_distance}*${_u_distance}*${_u_distance})
variable      V0_metal equal 22353.2136586035/(1*${_u_distance}*${_u_distance})
variable      V0_metal equal 22353.2136586035/(1*1*${_u_distance})
variable      V0_metal equal 22353.2136586035/(1*1*1)
variable      V0_metal_times1000 equal ${V0_metal}*1000
variable      V0_metal_times1000 equal 22353.2136586035*1000

print "Initial system volume: ${V0_metal} Angstroms^3"
Initial system volume: 22353.2136586035 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 = 8 8 8
  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) = 4.577 | 4.577 | 4.577 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
       0   -7887.8987   -7887.8987   -7953.3104   -7953.3104       253.15       253.15    22353.214    22353.214    3125.5869    3125.5869 
    1000   -7869.0895   -7869.0895   -7933.6189   -7933.6189    249.73555    249.73555    23167.795    23167.795    244.48714    244.48714 
Loop time of 10.9685 on 1 procs for 1000 steps with 2000 atoms

Performance: 7.877 ns/day, 3.047 hours/ns, 91.170 timesteps/s
71.4% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 10.79      | 10.79      | 10.79      |   0.0 | 98.38
Neigh   | 0.010177   | 0.010177   | 0.010177   |   0.0 |  0.09
Comm    | 0.060895   | 0.060895   | 0.060895   |   0.0 |  0.56
Output  | 4.1962e-05 | 4.1962e-05 | 4.1962e-05 |   0.0 |  0.00
Modify  | 0.095886   | 0.095886   | 0.095886   |   0.0 |  0.87
Other   |            | 0.01104    |            |       |  0.10

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5471 ave 5471 max 5471 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  341762 ave 341762 max 341762 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 341762
Ave neighs/atom = 170.881
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"
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) = 4.577 | 4.577 | 4.577 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    1000   -7869.0895   -7869.0895   -7933.6189   -7933.6189    249.73555    249.73555    23167.795    23167.795    244.48714    244.48714 
    2000   -7873.5409   -7873.5409   -7939.4074   -7939.4074    254.91002    254.91002    23120.856    23120.856   -1259.0457   -1259.0457 
Loop time of 9.44279 on 1 procs for 1000 steps with 2000 atoms

Performance: 9.150 ns/day, 2.623 hours/ns, 105.901 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    | 9.2767     | 9.2767     | 9.2767     |   0.0 | 98.24
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.046796   | 0.046796   | 0.046796   |   0.0 |  0.50
Output  | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 |   0.0 |  0.00
Modify  | 0.10825    | 0.10825    | 0.10825    |   0.0 |  1.15
Other   |            | 0.01099    |            |       |  0.12

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5471 ave 5471 max 5471 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  344578 ave 344578 max 344578 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 344578
Ave neighs/atom = 172.289
Neighbor list builds = 0
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) = 4.577 | 4.577 | 4.577 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    2000   -7873.5409   -7873.5409   -7939.4074   -7939.4074    254.91002    254.91002    23120.856    23120.856   -1259.0457   -1259.0457 
    3000   -7903.5169   -7903.5169   -7973.9901   -7973.9901    272.73856    272.73856    23126.836    23126.836    399.59907    399.59907 
Loop time of 9.66627 on 1 procs for 1000 steps with 2000 atoms

Performance: 8.938 ns/day, 2.685 hours/ns, 103.453 timesteps/s
82.4% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 9.4745     | 9.4745     | 9.4745     |   0.0 | 98.02
Neigh   | 0.039194   | 0.039194   | 0.039194   |   0.0 |  0.41
Comm    | 0.046599   | 0.046599   | 0.046599   |   0.0 |  0.48
Output  | 4.1008e-05 | 4.1008e-05 | 4.1008e-05 |   0.0 |  0.00
Modify  | 0.095107   | 0.095107   | 0.095107   |   0.0 |  0.98
Other   |            | 0.0108     |            |       |  0.11

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5573 ave 5573 max 5573 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  359102 ave 359102 max 359102 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 359102
Ave neighs/atom = 179.551
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) = 4.578 | 4.578 | 4.578 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    3000   -7903.5169   -7903.5169   -7973.9901   -7973.9901    272.73856    272.73856    23126.836    23126.836    399.59907    399.59907 
    4000   -7920.2865   -7920.2865   -7986.6525   -7986.6525    256.84327    256.84327    23149.753    23149.753   -117.75907   -117.75907 
Loop time of 10.628 on 1 procs for 1000 steps with 2000 atoms

Performance: 8.129 ns/day, 2.952 hours/ns, 94.091 timesteps/s
79.9% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 10.393     | 10.393     | 10.393     |   0.0 | 97.79
Neigh   | 0.031412   | 0.031412   | 0.031412   |   0.0 |  0.30
Comm    | 0.056537   | 0.056537   | 0.056537   |   0.0 |  0.53
Output  | 4.1962e-05 | 4.1962e-05 | 4.1962e-05 |   0.0 |  0.00
Modify  | 0.13616    | 0.13616    | 0.13616    |   0.0 |  1.28
Other   |            | 0.0111     |            |       |  0.10

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5612 ave 5612 max 5612 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  361292 ave 361292 max 361292 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 361292
Ave neighs/atom = 180.646
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) = 4.579 | 4.579 | 4.579 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    4000   -7920.2865   -7920.2865   -7986.6525   -7986.6525    256.84327    256.84327    23149.753    23149.753   -117.75907   -117.75907 
    5000    -7925.752    -7925.752   -7990.1454   -7990.1454    249.20909    249.20909    23180.239    23180.239   -795.79239   -795.79239 
Loop time of 10.5927 on 1 procs for 1000 steps with 2000 atoms

Performance: 8.157 ns/day, 2.942 hours/ns, 94.404 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    | 10.398     | 10.398     | 10.398     |   0.0 | 98.16
Neigh   | 0.043828   | 0.043828   | 0.043828   |   0.0 |  0.41
Comm    | 0.034847   | 0.034847   | 0.034847   |   0.0 |  0.33
Output  | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 |   0.0 |  0.00
Modify  | 0.10468    | 0.10468    | 0.10468    |   0.0 |  0.99
Other   |            | 0.01102    |            |       |  0.10

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5610 ave 5610 max 5610 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  361702 ave 361702 max 361702 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 361702
Ave neighs/atom = 180.851
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 = 252.963933746085, Press = 54.7584394238772
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    5000    -7925.752    -7925.752   -7990.1454   -7990.1454    249.20909    249.20909    23180.239    23180.239   -795.79239   -795.79239 
    6000   -7923.7801   -7923.7801   -7990.8898   -7990.8898    259.72167    259.72167    23165.203    23165.203    905.58062    905.58062 
Loop time of 11.3789 on 1 procs for 1000 steps with 2000 atoms

Performance: 7.593 ns/day, 3.161 hours/ns, 87.882 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    | 11.226     | 11.226     | 11.226     |   0.0 | 98.66
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.035288   | 0.035288   | 0.035288   |   0.0 |  0.31
Output  | 4.6015e-05 | 4.6015e-05 | 4.6015e-05 |   0.0 |  0.00
Modify  | 0.10011    | 0.10011    | 0.10011    |   0.0 |  0.88
Other   |            | 0.0171     |            |       |  0.15

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5601 ave 5601 max 5601 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  361254 ave 361254 max 361254 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 361254
Ave neighs/atom = 180.627
Neighbor list builds = 0
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 = 254.969115947083, Press = 62.8068391594283
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    6000   -7923.7801   -7923.7801   -7990.8898   -7990.8898    259.72167    259.72167    23165.203    23165.203    905.58062    905.58062 
    7000   -7924.3592   -7924.3592   -7991.1874   -7991.1874     258.6321     258.6321     23171.16     23171.16   -1527.0553   -1527.0553 
Loop time of 10.1123 on 1 procs for 1000 steps with 2000 atoms

Performance: 8.544 ns/day, 2.809 hours/ns, 98.889 timesteps/s
81.3% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 9.9527     | 9.9527     | 9.9527     |   0.0 | 98.42
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.035285   | 0.035285   | 0.035285   |   0.0 |  0.35
Output  | 2.0981e-05 | 2.0981e-05 | 2.0981e-05 |   0.0 |  0.00
Modify  | 0.11312    | 0.11312    | 0.11312    |   0.0 |  1.12
Other   |            | 0.01115    |            |       |  0.11

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5598 ave 5598 max 5598 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  361936 ave 361936 max 361936 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 361936
Ave neighs/atom = 180.968
Neighbor list builds = 0
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 = 254.011471695452, Press = -2.64565280292271
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    7000   -7924.3592   -7924.3592   -7991.1874   -7991.1874     258.6321     258.6321     23171.16     23171.16   -1527.0553   -1527.0553 
    8000   -7925.3081   -7925.3081   -7991.3967   -7991.3967       255.77       255.77    23120.655    23120.655    1760.1895    1760.1895 
Loop time of 10.412 on 1 procs for 1000 steps with 2000 atoms

Performance: 8.298 ns/day, 2.892 hours/ns, 96.043 timesteps/s
78.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 10.24      | 10.24      | 10.24      |   0.0 | 98.35
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.048877   | 0.048877   | 0.048877   |   0.0 |  0.47
Output  | 2.1935e-05 | 2.1935e-05 | 2.1935e-05 |   0.0 |  0.00
Modify  | 0.11208    | 0.11208    | 0.11208    |   0.0 |  1.08
Other   |            | 0.0112     |            |       |  0.11

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5599 ave 5599 max 5599 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  361570 ave 361570 max 361570 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 361570
Ave neighs/atom = 180.785
Neighbor list builds = 0
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 = 253.720023465773, Press = 22.1729284541701
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    8000   -7925.3081   -7925.3081   -7991.3967   -7991.3967       255.77       255.77    23120.655    23120.655    1760.1895    1760.1895 
    9000   -7926.4833   -7926.4833   -7990.5459   -7990.5459    247.92875    247.92875     23155.54     23155.54    132.17633    132.17633 
Loop time of 10.2831 on 1 procs for 1000 steps with 2000 atoms

Performance: 8.402 ns/day, 2.856 hours/ns, 97.247 timesteps/s
78.9% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 10.09      | 10.09      | 10.09      |   0.0 | 98.12
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.048646   | 0.048646   | 0.048646   |   0.0 |  0.47
Output  | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 |   0.0 |  0.00
Modify  | 0.13356    | 0.13356    | 0.13356    |   0.0 |  1.30
Other   |            | 0.01083    |            |       |  0.11

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5611 ave 5611 max 5611 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  363012 ave 363012 max 363012 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 363012
Ave neighs/atom = 181.506
Neighbor list builds = 0
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 = 254.16875448742, Press = 2.60034349668839
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    9000   -7926.4833   -7926.4833   -7990.5459   -7990.5459    247.92875    247.92875     23155.54     23155.54    132.17633    132.17633 
   10000   -7924.0174   -7924.0174   -7990.4833   -7990.4833    257.22995    257.22995    23205.494    23205.494   -2042.5235   -2042.5235 
Loop time of 10.0617 on 1 procs for 1000 steps with 2000 atoms

Performance: 8.587 ns/day, 2.795 hours/ns, 99.387 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    | 9.8712     | 9.8712     | 9.8712     |   0.0 | 98.11
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.047841   | 0.047841   | 0.047841   |   0.0 |  0.48
Output  | 6.1035e-05 | 6.1035e-05 | 6.1035e-05 |   0.0 |  0.00
Modify  | 0.13144    | 0.13144    | 0.13144    |   0.0 |  1.31
Other   |            | 0.01109    |            |       |  0.11

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5611 ave 5611 max 5611 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  361990 ave 361990 max 361990 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 361990
Ave neighs/atom = 180.995
Neighbor list builds = 0
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 = 254.016694635462, Press = 9.78053154737239
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   10000   -7924.0174   -7924.0174   -7990.4833   -7990.4833    257.22995    257.22995    23205.494    23205.494   -2042.5235   -2042.5235 
   11000   -7926.7165   -7926.7165   -7991.7417   -7991.7417     251.6544     251.6544    23122.183    23122.183    2848.3363    2848.3363 
Loop time of 10.9818 on 1 procs for 1000 steps with 2000 atoms

Performance: 7.868 ns/day, 3.051 hours/ns, 91.060 timesteps/s
73.5% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 10.824     | 10.824     | 10.824     |   0.0 | 98.57
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.034321   | 0.034321   | 0.034321   |   0.0 |  0.31
Output  | 2.718e-05  | 2.718e-05  | 2.718e-05  |   0.0 |  0.00
Modify  | 0.11218    | 0.11218    | 0.11218    |   0.0 |  1.02
Other   |            | 0.01087    |            |       |  0.10

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5598 ave 5598 max 5598 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  361254 ave 361254 max 361254 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 361254
Ave neighs/atom = 180.627
Neighbor list builds = 0
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 = 253.795664131885, Press = -0.213830242533325
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   11000   -7926.7165   -7926.7165   -7991.7417   -7991.7417     251.6544     251.6544    23122.183    23122.183    2848.3363    2848.3363 
   12000   -7928.8058   -7928.8058    -7994.014    -7994.014    252.36252    252.36252    23167.404    23167.404   -2770.3404   -2770.3404 
Loop time of 10.0948 on 1 procs for 1000 steps with 2000 atoms

Performance: 8.559 ns/day, 2.804 hours/ns, 99.061 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    | 9.9391     | 9.9391     | 9.9391     |   0.0 | 98.46
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.034288   | 0.034288   | 0.034288   |   0.0 |  0.34
Output  | 4.6968e-05 | 4.6968e-05 | 4.6968e-05 |   0.0 |  0.00
Modify  | 0.11051    | 0.11051    | 0.11051    |   0.0 |  1.09
Other   |            | 0.01081    |            |       |  0.11

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5587 ave 5587 max 5587 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  362844 ave 362844 max 362844 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 362844
Ave neighs/atom = 181.422
Neighbor list builds = 0
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 = 253.650317412323, Press = 4.07399342662071
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   12000   -7928.8058   -7928.8058    -7994.014    -7994.014    252.36252    252.36252    23167.404    23167.404   -2770.3404   -2770.3404 
   13000   -7924.5771   -7924.5771   -7990.6283   -7990.6283     255.6249     255.6249    23161.302    23161.302    1839.1298    1839.1298 
Loop time of 11.4724 on 1 procs for 1000 steps with 2000 atoms

Performance: 7.531 ns/day, 3.187 hours/ns, 87.166 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    | 11.295     | 11.295     | 11.295     |   0.0 | 98.46
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.034176   | 0.034176   | 0.034176   |   0.0 |  0.30
Output  | 3.0041e-05 | 3.0041e-05 | 3.0041e-05 |   0.0 |  0.00
Modify  | 0.13183    | 0.13183    | 0.13183    |   0.0 |  1.15
Other   |            | 0.01107    |            |       |  0.10

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5578 ave 5578 max 5578 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  362702 ave 362702 max 362702 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 362702
Ave neighs/atom = 181.351
Neighbor list builds = 0
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 = 253.355756358849, Press = 6.56845796714179
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   13000   -7924.5771   -7924.5771   -7990.6283   -7990.6283     255.6249     255.6249    23161.302    23161.302    1839.1298    1839.1298 
   14000    -7926.093    -7926.093   -7990.3795   -7990.3795    248.79519    248.79519    23172.984    23172.984    1188.7069    1188.7069 
Loop time of 9.73025 on 1 procs for 1000 steps with 2000 atoms

Performance: 8.880 ns/day, 2.703 hours/ns, 102.772 timesteps/s
86.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 9.5619     | 9.5619     | 9.5619     |   0.0 | 98.27
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.048542   | 0.048542   | 0.048542   |   0.0 |  0.50
Output  | 2.3127e-05 | 2.3127e-05 | 2.3127e-05 |   0.0 |  0.00
Modify  | 0.1083     | 0.1083     | 0.1083     |   0.0 |  1.11
Other   |            | 0.01145    |            |       |  0.12

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5605 ave 5605 max 5605 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  361970 ave 361970 max 361970 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 361970
Ave neighs/atom = 180.985
Neighbor list builds = 0
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 = 253.255277600742, Press = 0.507990151572119
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   14000    -7926.093    -7926.093   -7990.3795   -7990.3795    248.79519    248.79519    23172.984    23172.984    1188.7069    1188.7069 
   15000   -7923.2797   -7923.2797   -7990.8418   -7990.8418    261.47217    261.47217    23145.211    23145.211    160.38724    160.38724 
Loop time of 10.4025 on 1 procs for 1000 steps with 2000 atoms

Performance: 8.306 ns/day, 2.890 hours/ns, 96.131 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    | 10.24      | 10.24      | 10.24      |   0.0 | 98.43
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.034744   | 0.034744   | 0.034744   |   0.0 |  0.33
Output  | 3.0041e-05 | 3.0041e-05 | 3.0041e-05 |   0.0 |  0.00
Modify  | 0.11703    | 0.11703    | 0.11703    |   0.0 |  1.12
Other   |            | 0.01117    |            |       |  0.11

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5583 ave 5583 max 5583 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  361812 ave 361812 max 361812 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 361812
Ave neighs/atom = 180.906
Neighbor list builds = 0
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 = 253.135032880015, Press = -2.47916575377909
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   15000   -7923.2797   -7923.2797   -7990.8418   -7990.8418    261.47217    261.47217    23145.211    23145.211    160.38724    160.38724 
   16000    -7926.762    -7926.762   -7991.6937   -7991.6937    251.29263    251.29263    23156.403    23156.403    -382.3372    -382.3372 
Loop time of 9.99274 on 1 procs for 1000 steps with 2000 atoms

Performance: 8.646 ns/day, 2.776 hours/ns, 100.073 timesteps/s
81.7% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 9.8353     | 9.8353     | 9.8353     |   0.0 | 98.42
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.046852   | 0.046852   | 0.046852   |   0.0 |  0.47
Output  | 3.2187e-05 | 3.2187e-05 | 3.2187e-05 |   0.0 |  0.00
Modify  | 0.099377   | 0.099377   | 0.099377   |   0.0 |  0.99
Other   |            | 0.01119    |            |       |  0.11

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5591 ave 5591 max 5591 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  362772 ave 362772 max 362772 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 362772
Ave neighs/atom = 181.386
Neighbor list builds = 0
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 = 253.196528268977, Press = 2.3825040823478
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   16000    -7926.762    -7926.762   -7991.6937   -7991.6937    251.29263    251.29263    23156.403    23156.403    -382.3372    -382.3372 
   17000   -7927.8133   -7927.8133    -7991.492    -7991.492    246.44302    246.44302    23166.457    23166.457   -601.47488   -601.47488 
Loop time of 9.32278 on 1 procs for 1000 steps with 2000 atoms

Performance: 9.268 ns/day, 2.590 hours/ns, 107.264 timesteps/s
87.2% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 9.1894     | 9.1894     | 9.1894     |   0.0 | 98.57
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.034697   | 0.034697   | 0.034697   |   0.0 |  0.37
Output  | 3.0041e-05 | 3.0041e-05 | 3.0041e-05 |   0.0 |  0.00
Modify  | 0.087568   | 0.087568   | 0.087568   |   0.0 |  0.94
Other   |            | 0.01106    |            |       |  0.12

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5589 ave 5589 max 5589 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  362580 ave 362580 max 362580 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 362580
Ave neighs/atom = 181.29
Neighbor list builds = 0
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
23160.3221622016

print "LAMMPS calculation completed"
LAMMPS calculation completed
quit 0