# 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 5.429999992251397*${_u_distance}
variable latticeconst_converted equal 5.429999992251397*1
lattice       diamond  ${latticeconst_converted}
lattice       diamond  5.4299999922514
Lattice spacing in x,y,z = 5.4300000 5.4300000 5.4300000
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 (54.300000 54.300000 54.300000)
  1 by 1 by 1 MPI processor grid
create_atoms  1 box
Created 8000 atoms
  create_atoms CPU = 0.001 seconds

variable mass_converted equal 28.0855*${_u_mass}
variable mass_converted equal 28.0855*1

kim_interactions Si
#=== BEGIN kim_interactions ==================================
pair_style kim MEAM_LAMMPS_AslamBaskesDickel_2019_FeMnSiC__MO_427873955970_000
pair_coeff * * Si
#=== END kim_interactions ====================================


mass          1 ${mass_converted}
mass          1 28.0855

# initial volume
variable      v equal vol        # assign formula
variable      V0 equal ${v}    # evaluate initial value
variable      V0 equal 160103.0063146    
variable      V0_metal equal ${V0}/(${_u_distance}*${_u_distance}*${_u_distance})
variable      V0_metal equal 160103.0063146/(${_u_distance}*${_u_distance}*${_u_distance})
variable      V0_metal equal 160103.0063146/(1*${_u_distance}*${_u_distance})
variable      V0_metal equal 160103.0063146/(1*1*${_u_distance})
variable      V0_metal equal 160103.0063146/(1*1*1)
variable      V0_metal_times1000 equal ${V0_metal}*1000
variable      V0_metal_times1000 equal 160103.0063146*1000

print "Initial system volume: ${V0_metal} Angstroms^3"
Initial system volume: 160103.0063146 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 273.15*${_u_temperature}
variable temp_converted equal 273.15*1
variable Tdamp_converted equal 0.1*${_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 273.15 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 273.15 ${temp_converted} ${Tdamp_converted}               iso ${press_converted} ${press_converted} ${Pdamp_converted}
fix           ensemble all npt temp 273.15 273.15 ${Tdamp_converted}               iso ${press_converted} ${press_converted} ${Pdamp_converted}
fix           ensemble all npt temp 273.15 273.15 0.1               iso ${press_converted} ${press_converted} ${Pdamp_converted}
fix           ensemble all npt temp 273.15 273.15 0.1               iso 0 ${press_converted} ${Pdamp_converted}
fix           ensemble all npt temp 273.15 273.15 0.1               iso 0 0 ${Pdamp_converted}
fix           ensemble all npt temp 273.15 273.15 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  "273.15 - 0.2"
variable      T_up  equal  "273.15 + 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 = 7
  ghost atom cutoff = 7
  binsize = 3.5, bins = 16 16 16
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 7
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 7.894 | 7.894 | 7.894 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
       0   -36757.576   -36757.576   -37039.999   -37039.999       273.15       273.15    160103.01    160103.01    1884.1707    1884.1707 
    1000   -36437.779   -36437.779   -36734.258   -36734.258    286.74354    286.74354    162641.32    162641.32     11.08787     11.08787 
Loop time of 89.5717 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.965 ns/day, 24.881 hours/ns, 11.164 timesteps/s
48.9% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 88.656     | 88.656     | 88.656     |   0.0 | 98.98
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.15348    | 0.15348    | 0.15348    |   0.0 |  0.17
Output  | 6.31e-05   | 6.31e-05   | 6.31e-05   |   0.0 |  0.00
Modify  | 0.63525    | 0.63525    | 0.63525    |   0.0 |  0.71
Other   |            | 0.1265     |            |       |  0.14

Nlocal:        8000.00 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        8601.00 ave        8601 max        8601 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:      560000.0 ave      560000 max      560000 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 560000
Ave neighs/atom = 70.000000
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) = 7.896 | 7.896 | 7.896 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    1000   -36437.779   -36437.779   -36734.258   -36734.258    286.74354    286.74354    162641.32    162641.32     11.08787     11.08787 
    2000   -36468.895   -36468.895   -36752.605   -36752.605     274.3936     274.3936    162583.75    162583.75   -412.41082   -412.41082 
Loop time of 95.1222 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.908 ns/day, 26.423 hours/ns, 10.513 timesteps/s
48.1% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 94.37      | 94.37      | 94.37      |   0.0 | 99.21
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.11151    | 0.11151    | 0.11151    |   0.0 |  0.12
Output  | 6.02e-05   | 6.02e-05   | 6.02e-05   |   0.0 |  0.00
Modify  | 0.56705    | 0.56705    | 0.56705    |   0.0 |  0.60
Other   |            | 0.0738     |            |       |  0.08

Nlocal:        8000.00 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        8601.00 ave        8601 max        8601 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:      573304.0 ave      573304 max      573304 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 573304
Ave neighs/atom = 71.663000
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) = 7.896 | 7.896 | 7.896 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    2000   -36468.895   -36468.895   -36752.605   -36752.605     274.3936     274.3936    162583.75    162583.75   -412.41082   -412.41082 
    3000   -36449.147   -36449.147   -36741.561   -36741.561    282.81193    282.81193    162689.42    162689.42   -557.74834   -557.74834 
Loop time of 94.3651 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.916 ns/day, 26.213 hours/ns, 10.597 timesteps/s
48.3% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 93.618     | 93.618     | 93.618     |   0.0 | 99.21
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.12107    | 0.12107    | 0.12107    |   0.0 |  0.13
Output  | 5.95e-05   | 5.95e-05   | 5.95e-05   |   0.0 |  0.00
Modify  | 0.53239    | 0.53239    | 0.53239    |   0.0 |  0.56
Other   |            | 0.0934     |            |       |  0.10

Nlocal:        8000.00 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        8601.00 ave        8601 max        8601 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:      572520.0 ave      572520 max      572520 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 572520
Ave neighs/atom = 71.565000
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) = 7.896 | 7.896 | 7.896 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    3000   -36449.147   -36449.147   -36741.561   -36741.561    282.81193    282.81193    162689.42    162689.42   -557.74834   -557.74834 
    4000   -36464.825   -36464.825   -36749.067   -36749.067    274.90842    274.90842    162595.58    162595.58   -404.65056   -404.65056 
Loop time of 95.3005 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.907 ns/day, 26.472 hours/ns, 10.493 timesteps/s
47.5% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 94.601     | 94.601     | 94.601     |   0.0 | 99.27
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.081043   | 0.081043   | 0.081043   |   0.0 |  0.09
Output  | 4.98e-05   | 4.98e-05   | 4.98e-05   |   0.0 |  0.00
Modify  | 0.58434    | 0.58434    | 0.58434    |   0.0 |  0.61
Other   |            | 0.03376    |            |       |  0.04

Nlocal:        8000.00 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        8601.00 ave        8601 max        8601 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:      572688.0 ave      572688 max      572688 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 572688
Ave neighs/atom = 71.586000
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) = 7.896 | 7.896 | 7.896 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    4000   -36464.825   -36464.825   -36749.067   -36749.067    274.90842    274.90842    162595.58    162595.58   -404.65056   -404.65056 
    5000   -36453.546   -36453.546   -36737.787   -36737.787    274.90674    274.90674    162541.97    162541.97    389.60818    389.60818 
Loop time of 94.9435 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.910 ns/day, 26.373 hours/ns, 10.533 timesteps/s
48.2% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 94.138     | 94.138     | 94.138     |   0.0 | 99.15
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.16072    | 0.16072    | 0.16072    |   0.0 |  0.17
Output  | 3.75e-05   | 3.75e-05   | 3.75e-05   |   0.0 |  0.00
Modify  | 0.56681    | 0.56681    | 0.56681    |   0.0 |  0.60
Other   |            | 0.07793    |            |       |  0.08

Nlocal:        8000.00 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        8599.00 ave        8599 max        8599 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:      573384.0 ave      573384 max      573384 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 573384
Ave neighs/atom = 71.673000
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 = 274.96216871383, Press = -284.234436587345
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 7.896 | 7.896 | 7.896 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    5000   -36453.546   -36453.546   -36737.787   -36737.787    274.90674    274.90674    162541.97    162541.97    389.60818    389.60818 
    6000   -36462.027   -36462.027   -36743.668   -36743.668    272.39238    272.39238    162467.51    162467.51    514.53809    514.53809 
Loop time of 98.2987 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.879 ns/day, 27.305 hours/ns, 10.173 timesteps/s
46.9% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 97.396     | 97.396     | 97.396     |   0.0 | 99.08
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.13519    | 0.13519    | 0.13519    |   0.0 |  0.14
Output  | 4.78e-05   | 4.78e-05   | 4.78e-05   |   0.0 |  0.00
Modify  | 0.72807    | 0.72807    | 0.72807    |   0.0 |  0.74
Other   |            | 0.03905    |            |       |  0.04

Nlocal:        8000.00 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        8601.00 ave        8601 max        8601 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:      573960.0 ave      573960 max      573960 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 573960
Ave neighs/atom = 71.745000
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 = 273.001238655102, Press = -4.71803892588768
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 7.896 | 7.896 | 7.896 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    6000   -36462.027   -36462.027   -36743.668   -36743.668    272.39238    272.39238    162467.51    162467.51    514.53809    514.53809 
    7000   -36456.553   -36456.553   -36735.251   -36735.251    269.54577    269.54577     162549.7     162549.7    366.95317    366.95317 
Loop time of 96.5064 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.895 ns/day, 26.807 hours/ns, 10.362 timesteps/s
47.3% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 95.597     | 95.597     | 95.597     |   0.0 | 99.06
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.146      | 0.146      | 0.146      |   0.0 |  0.15
Output  | 3.79e-05   | 3.79e-05   | 3.79e-05   |   0.0 |  0.00
Modify  | 0.68967    | 0.68967    | 0.68967    |   0.0 |  0.71
Other   |            | 0.07354    |            |       |  0.08

Nlocal:        8000.00 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        8601.00 ave        8601 max        8601 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:      574038.0 ave      574038 max      574038 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 574038
Ave neighs/atom = 71.754750
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 = 273.360583868869, Press = -1.90010418203642
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 7.896 | 7.896 | 7.896 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    7000   -36456.553   -36456.553   -36735.251   -36735.251    269.54577    269.54577     162549.7     162549.7    366.95317    366.95317 
    8000   -36459.833   -36459.833   -36743.764   -36743.764    274.60791    274.60791    162710.65    162710.65   -849.99185   -849.99185 
Loop time of 97.3595 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.887 ns/day, 27.044 hours/ns, 10.271 timesteps/s
47.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 96.405     | 96.405     | 96.405     |   0.0 | 99.02
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.12649    | 0.12649    | 0.12649    |   0.0 |  0.13
Output  | 4.56e-05   | 4.56e-05   | 4.56e-05   |   0.0 |  0.00
Modify  | 0.72471    | 0.72471    | 0.72471    |   0.0 |  0.74
Other   |            | 0.1036     |            |       |  0.11

Nlocal:        8000.00 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        8601.00 ave        8601 max        8601 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:      574476.0 ave      574476 max      574476 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 574476
Ave neighs/atom = 71.809500
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 = 273.112377418192, Press = -2.07191568270016
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 7.896 | 7.896 | 7.896 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    8000   -36459.833   -36459.833   -36743.764   -36743.764    274.60791    274.60791    162710.65    162710.65   -849.99185   -849.99185 
    9000   -36459.275   -36459.275    -36739.24    -36739.24    270.77117    270.77117    162678.62    162678.62   -558.40136   -558.40136 
Loop time of 96.4755 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.896 ns/day, 26.799 hours/ns, 10.365 timesteps/s
47.5% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 95.696     | 95.696     | 95.696     |   0.0 | 99.19
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.11387    | 0.11387    | 0.11387    |   0.0 |  0.12
Output  | 4.71e-05   | 4.71e-05   | 4.71e-05   |   0.0 |  0.00
Modify  | 0.5911     | 0.5911     | 0.5911     |   0.0 |  0.61
Other   |            | 0.07408    |            |       |  0.08

Nlocal:        8000.00 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        8601.00 ave        8601 max        8601 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:      572698.0 ave      572698 max      572698 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 572698
Ave neighs/atom = 71.587250
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 = 273.196423023501, Press = -6.62245709802886
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 7.896 | 7.896 | 7.896 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    9000   -36459.275   -36459.275    -36739.24    -36739.24    270.77117    270.77117    162678.62    162678.62   -558.40136   -558.40136 
   10000    -36457.37    -36457.37   -36738.523   -36738.523    271.92038    271.92038    162558.24    162558.24    245.47525    245.47525 
Loop time of 93.5022 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.924 ns/day, 25.973 hours/ns, 10.695 timesteps/s
49.2% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 92.582     | 92.582     | 92.582     |   0.0 | 99.02
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.17083    | 0.17083    | 0.17083    |   0.0 |  0.18
Output  | 4.61e-05   | 4.61e-05   | 4.61e-05   |   0.0 |  0.00
Modify  | 0.65498    | 0.65498    | 0.65498    |   0.0 |  0.70
Other   |            | 0.09424    |            |       |  0.10

Nlocal:        8000.00 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        8598.00 ave        8598 max        8598 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:      573582.0 ave      573582 max      573582 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 573582
Ave neighs/atom = 71.697750
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 = 273.150960517756, Press = -5.6278013082132
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 7.896 | 7.896 | 7.896 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   10000    -36457.37    -36457.37   -36738.523   -36738.523    271.92038    271.92038    162558.24    162558.24    245.47525    245.47525 
   11000   -36461.244   -36461.244   -36744.305   -36744.305     273.7662     273.7662    162501.69    162501.69    345.05178    345.05178 
Loop time of 96.9089 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.892 ns/day, 26.919 hours/ns, 10.319 timesteps/s
47.4% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 96.029     | 96.029     | 96.029     |   0.0 | 99.09
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.14446    | 0.14446    | 0.14446    |   0.0 |  0.15
Output  | 4.69e-05   | 4.69e-05   | 4.69e-05   |   0.0 |  0.00
Modify  | 0.6612     | 0.6612     | 0.6612     |   0.0 |  0.68
Other   |            | 0.07396    |            |       |  0.08

Nlocal:        8000.00 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        8601.00 ave        8601 max        8601 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:      573496.0 ave      573496 max      573496 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 573496
Ave neighs/atom = 71.687000
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 = 273.229716320821, Press = -3.21071910468718
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 7.896 | 7.896 | 7.896 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   11000   -36461.244   -36461.244   -36744.305   -36744.305     273.7662     273.7662    162501.69    162501.69    345.05178    345.05178 
   12000   -36459.714   -36459.714   -36733.041   -36733.041    264.35231    264.35231    162489.95    162489.95    687.89191    687.89191 
Loop time of 94.2477 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.917 ns/day, 26.180 hours/ns, 10.610 timesteps/s
48.5% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 93.325     | 93.325     | 93.325     |   0.0 | 99.02
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.12384    | 0.12384    | 0.12384    |   0.0 |  0.13
Output  | 4.64e-05   | 4.64e-05   | 4.64e-05   |   0.0 |  0.00
Modify  | 0.70896    | 0.70896    | 0.70896    |   0.0 |  0.75
Other   |            | 0.08938    |            |       |  0.09

Nlocal:        8000.00 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        8599.00 ave        8599 max        8599 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:      574380.0 ave      574380 max      574380 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 574380
Ave neighs/atom = 71.797500
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 = 273.189889454136, Press = -0.421444134817607
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 7.896 | 7.896 | 7.896 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   12000   -36459.714   -36459.714   -36733.041   -36733.041    264.35231    264.35231    162489.95    162489.95    687.89191    687.89191 
   13000   -36457.386   -36457.386   -36743.628   -36743.628    276.84297    276.84297    162668.96    162668.96   -595.95652   -595.95652 
Loop time of 91.1232 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.948 ns/day, 25.312 hours/ns, 10.974 timesteps/s
50.1% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 90.296     | 90.296     | 90.296     |   0.0 | 99.09
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.070182   | 0.070182   | 0.070182   |   0.0 |  0.08
Output  | 4.67e-05   | 4.67e-05   | 4.67e-05   |   0.0 |  0.00
Modify  | 0.68414    | 0.68414    | 0.68414    |   0.0 |  0.75
Other   |            | 0.07332    |            |       |  0.08

Nlocal:        8000.00 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        8600.00 ave        8600 max        8600 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:      575530.0 ave      575530 max      575530 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 575530
Ave neighs/atom = 71.941250
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 = 273.184455496696, Press = -0.986981219295248
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 7.896 | 7.896 | 7.896 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   13000   -36457.386   -36457.386   -36743.628   -36743.628    276.84297    276.84297    162668.96    162668.96   -595.95652   -595.95652 
   14000    -36465.17    -36465.17   -36743.637   -36743.637    269.32286    269.32286    162621.05    162621.05   -436.69099   -436.69099 
Loop time of 90.4985 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.955 ns/day, 25.138 hours/ns, 11.050 timesteps/s
50.6% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 89.777     | 89.777     | 89.777     |   0.0 | 99.20
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.061475   | 0.061475   | 0.061475   |   0.0 |  0.07
Output  | 4.67e-05   | 4.67e-05   | 4.67e-05   |   0.0 |  0.00
Modify  | 0.62699    | 0.62699    | 0.62699    |   0.0 |  0.69
Other   |            | 0.03333    |            |       |  0.04

Nlocal:        8000.00 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        8600.00 ave        8600 max        8600 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:      572434.0 ave      572434 max      572434 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 572434
Ave neighs/atom = 71.554250
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 = 273.070676982082, Press = -2.66800609859083
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 7.896 | 7.896 | 7.896 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   14000    -36465.17    -36465.17   -36743.637   -36743.637    269.32286    269.32286    162621.05    162621.05   -436.69099   -436.69099 
   15000   -36462.573   -36462.573   -36747.116   -36747.116    275.20008    275.20008    162652.87    162652.87   -647.15658   -647.15658 
Loop time of 92.4679 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.934 ns/day, 25.686 hours/ns, 10.815 timesteps/s
49.5% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 91.593     | 91.593     | 91.593     |   0.0 | 99.05
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.16054    | 0.16054    | 0.16054    |   0.0 |  0.17
Output  | 3.79e-05   | 3.79e-05   | 3.79e-05   |   0.0 |  0.00
Modify  | 0.66088    | 0.66088    | 0.66088    |   0.0 |  0.71
Other   |            | 0.05319    |            |       |  0.06

Nlocal:        8000.00 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        8596.00 ave        8596 max        8596 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:      573358.0 ave      573358 max      573358 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 573358
Ave neighs/atom = 71.669750
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 = 273.04239499516, Press = -4.41536184298568
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 7.896 | 7.896 | 7.896 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   15000   -36462.573   -36462.573   -36747.116   -36747.116    275.20008    275.20008    162652.87    162652.87   -647.15658   -647.15658 
   16000   -36454.287   -36454.287   -36733.349   -36733.349    269.89887    269.89887    162488.42    162488.42    826.40609    826.40609 
Loop time of 92.2733 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.936 ns/day, 25.631 hours/ns, 10.837 timesteps/s
49.6% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 91.42      | 91.42      | 91.42      |   0.0 | 99.08
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.14051    | 0.14051    | 0.14051    |   0.0 |  0.15
Output  | 4.58e-05   | 4.58e-05   | 4.58e-05   |   0.0 |  0.00
Modify  | 0.65934    | 0.65934    | 0.65934    |   0.0 |  0.71
Other   |            | 0.05329    |            |       |  0.06

Nlocal:        8000.00 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        8599.00 ave        8599 max        8599 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:      572738.0 ave      572738 max      572738 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 572738
Ave neighs/atom = 71.592250
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 = 273.061460220528, Press = -2.53733913336618
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 7.896 | 7.896 | 7.896 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   16000   -36454.287   -36454.287   -36733.349   -36733.349    269.89887    269.89887    162488.42    162488.42    826.40609    826.40609 
   17000    -36454.61    -36454.61   -36742.072   -36742.072    278.02291    278.02291    162516.55    162516.55    419.92572    419.92572 
Loop time of 90.782 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.952 ns/day, 25.217 hours/ns, 11.015 timesteps/s
50.7% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 90.015     | 90.015     | 90.015     |   0.0 | 99.16
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.080998   | 0.080998   | 0.080998   |   0.0 |  0.09
Output  | 4.55e-05   | 4.55e-05   | 4.55e-05   |   0.0 |  0.00
Modify  | 0.51507    | 0.51507    | 0.51507    |   0.0 |  0.57
Other   |            | 0.1707     |            |       |  0.19

Nlocal:        8000.00 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        8599.00 ave        8599 max        8599 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:      574606.0 ave      574606 max      574606 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 574606
Ave neighs/atom = 71.825750
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_T273.15.out"  else  "print 'not_converged'  file output/vol_T273.15.out"
print '${V}'  file output/vol_T273.15.out
162583.317090058

print "LAMMPS calculation completed"
LAMMPS calculation completed
quit 0